HTTP 200 OK
Allow: GET, HEAD, OPTIONS
Content-Type: application/json
Vary: Accept
{
"count": 146323,
"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=nsites&page=12189",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=nsites&page=12187",
"results": [
{
"id": "mp-1205138",
"created_at": "2022-09-04T14:43:50.861145Z",
"structure_string": "Si8 Sn8 H164 C64 O12\n1.0\n-8.563472 -9.323385 2.901643\n-8.563472 9.323385 2.901643\n0.121057 -0.000000 -18.822322\nSi Sn H C O\n8 8 164 64 12\ndirect\n0.611702 0.145386 0.808312 Si\n0.854614 0.388298 0.691688 Si\n0.388298 0.854614 0.191688 Si\n0.145386 0.611702 0.308312 Si\n0.720927 0.342760 0.088779 Si\n0.657240 0.279073 0.411221 Si\n0.279073 0.657240 0.911221 Si\n0.342760 0.720927 0.588779 Si\n0.535479 0.115908 0.974156 Sn\n0.884092 0.464521 0.525844 Sn\n0.464521 0.884092 0.025844 Sn\n0.115908 0.535479 0.474156 Sn\n0.301846 0.144013 0.999693 Sn\n0.855987 0.698154 0.500307 Sn\n0.698154 0.855987 0.000307 Sn\n0.144013 0.301846 0.499693 Sn\n0.179277 0.029615 0.043384 H\n0.970385 0.820723 0.456616 H\n0.820723 0.970385 0.956616 H\n0.029615 0.179277 0.543384 H\n0.456977 0.051699 0.827347 H\n0.948301 0.543023 0.672653 H\n0.543023 0.948301 0.172653 H\n0.051699 0.456977 0.327347 H\n0.572479 0.986632 0.853403 H\n0.013368 0.427521 0.646597 H\n0.427521 0.013368 0.146597 H\n0.986632 0.572479 0.353403 H\n0.801253 0.190048 0.811262 H\n0.809952 0.198747 0.688738 H\n0.198747 0.809952 0.188738 H\n0.190048 0.801253 0.311262 H\n0.792387 0.166083 0.899085 H\n0.833917 0.207613 0.600915 H\n0.207613 0.833917 0.100915 H\n0.166083 0.792387 0.399085 H\n0.780861 0.058145 0.819376 H\n0.941855 0.219139 0.680624 H\n0.219139 0.941855 0.180624 H\n0.058145 0.780861 0.319376 H\n0.487183 0.286989 0.817903 H\n0.713011 0.512817 0.682097 H\n0.512817 0.713011 0.182097 H\n0.286989 0.487183 0.317903 H\n0.609416 0.332209 0.883876 H\n0.667791 0.390584 0.616124 H\n0.390584 0.667791 0.116124 H\n0.332209 0.609416 0.383876 H\n0.597935 0.328365 0.787223 H\n0.671635 0.402065 0.712777 H\n0.402065 0.671635 0.212777 H\n0.328365 0.597935 0.287223 H\n0.485765 0.086785 0.680619 H\n0.913215 0.514235 0.819381 H\n0.514235 0.913215 0.319381 H\n0.086785 0.485765 0.180619 H\n0.613460 0.129287 0.673242 H\n0.870713 0.386540 0.826758 H\n0.386540 0.870713 0.326758 H\n0.129287 0.613460 0.173242 H\n0.590458 0.002226 0.690032 H\n0.997774 0.409542 0.809968 H\n0.409542 0.997774 0.309968 H\n0.002226 0.590458 0.190032 H\n0.724788 0.148270 0.066559 H\n0.851730 0.275212 0.433441 H\n0.275212 0.851730 0.933441 H\n0.148270 0.724788 0.566559 H\n0.629494 0.194563 0.117357 H\n0.805437 0.370506 0.382643 H\n0.370506 0.805437 0.882643 H\n0.194563 0.629494 0.617357 H\n0.775327 0.353255 0.969388 H\n0.646745 0.224673 0.530612 H\n0.224673 0.646745 0.030612 H\n0.353255 0.775327 0.469388 H\n0.862598 0.434303 0.050943 H\n0.565697 0.137402 0.449057 H\n0.137402 0.565697 0.949057 H\n0.434303 0.862598 0.550943 H\n0.871936 0.295157 0.028026 H\n0.704843 0.128064 0.471974 H\n0.128064 0.704843 0.971974 H\n0.295157 0.871936 0.528026 H\n0.559109 0.432945 0.110282 H\n0.567055 0.440891 0.389718 H\n0.440891 0.567055 0.889718 H\n0.432945 0.559109 0.610282 H\n0.658804 0.524141 0.103492 H\n0.475859 0.341196 0.396508 H\n0.341196 0.475859 0.896508 H\n0.524141 0.658804 0.603492 H\n0.578833 0.437355 0.020838 H\n0.562645 0.421167 0.479162 H\n0.421167 0.562645 0.979162 H\n0.437355 0.578833 0.520838 H\n0.857820 0.317115 0.200454 H\n0.682885 0.142180 0.299546 H\n0.142180 0.682885 0.799546 H\n0.317115 0.857820 0.700454 H\n0.849860 0.453931 0.202101 H\n0.546069 0.150140 0.297899 H\n0.150140 0.546069 0.797899 H\n0.453931 0.849860 0.702101 H\n0.751738 0.384149 0.229703 H\n0.615851 0.248262 0.270297 H\n0.248262 0.615851 0.770297 H\n0.384149 0.751738 0.729703 H\n0.171089 0.306703 0.169953 H\n0.693297 0.828911 0.330047 H\n0.828911 0.693297 0.830047 H\n0.306703 0.171089 0.669953 H\n0.100967 0.250560 0.075341 H\n0.749440 0.899033 0.424659 H\n0.899033 0.749440 0.924659 H\n0.250560 0.100967 0.575341 H\n0.170194 0.168945 0.131079 H\n0.831055 0.829806 0.368921 H\n0.829806 0.831055 0.868921 H\n0.168945 0.170194 0.631079 H\n0.371136 0.336509 0.207126 H\n0.663491 0.628864 0.292874 H\n0.628864 0.663491 0.792874 H\n0.336509 0.371136 0.707126 H\n0.380310 0.198276 0.172973 H\n0.801724 0.619690 0.327027 H\n0.619690 0.801724 0.827027 H\n0.198276 0.380310 0.672973 H\n0.446205 0.292329 0.139225 H\n0.707671 0.553795 0.360775 H\n0.553795 0.707671 0.860775 H\n0.292329 0.446205 0.639225 H\n0.337596 0.394488 0.047740 H\n0.605512 0.662404 0.452260 H\n0.662404 0.605512 0.952260 H\n0.394488 0.337596 0.547740 H\n0.196225 0.380244 0.028102 H\n0.619756 0.803775 0.471898 H\n0.803775 0.619756 0.971898 H\n0.380244 0.196225 0.528102 H\n0.270701 0.443118 0.120021 H\n0.556882 0.729299 0.379979 H\n0.729299 0.556882 0.879979 H\n0.443118 0.270701 0.620021 H\n0.153781 0.029131 0.761334 H\n0.970869 0.846219 0.738666 H\n0.846219 0.970869 0.238666 H\n0.029131 0.153781 0.261334 H\n0.283230 0.042968 0.820366 H\n0.957032 0.716770 0.679634 H\n0.716770 0.957032 0.179634 H\n0.042968 0.283230 0.320366 H\n0.177459 0.970375 0.839691 H\n0.029625 0.822541 0.660309 H\n0.822541 0.029625 0.160309 H\n0.970375 0.177459 0.339691 H\n0.152620 0.249903 0.795905 H\n0.750097 0.847380 0.704095 H\n0.847380 0.750097 0.204095 H\n0.249903 0.152620 0.295905 H\n0.198367 0.312926 0.892682 H\n0.687074 0.801633 0.607318 H\n0.801633 0.687074 0.107318 H\n0.312926 0.198367 0.392682 H\n0.287777 0.243605 0.843981 H\n0.756395 0.712223 0.656019 H\n0.712223 0.756395 0.156019 H\n0.243605 0.287777 0.343981 H\n0.046369 0.065876 0.901941 H\n0.934124 0.953631 0.598059 H\n0.953631 0.934124 0.098059 H\n0.065876 0.046369 0.401941 H\n0.052740 0.207684 0.925617 H\n0.792316 0.947260 0.574383 H\n0.947260 0.792316 0.074383 H\n0.207684 0.052740 0.425617 H\n0.002118 0.137419 0.831202 H\n0.862581 0.997882 0.668798 H\n0.997882 0.862581 0.168798 H\n0.137419 0.002118 0.331202 H\n0.173467 0.247326 0.118078 C\n0.752675 0.826533 0.381922 C\n0.826533 0.752675 0.881922 C\n0.247326 0.173467 0.618078 C\n0.373528 0.274568 0.156652 C\n0.725432 0.626472 0.343348 C\n0.626472 0.725432 0.843348 C\n0.274568 0.373528 0.656652 C\n0.269611 0.377965 0.070519 C\n0.622035 0.730389 0.429481 C\n0.730389 0.622035 0.929481 C\n0.377965 0.269611 0.570519 C\n0.198782 0.040265 0.820605 C\n0.959735 0.801218 0.679395 C\n0.801218 0.959735 0.179395 C\n0.040265 0.198782 0.320605 C\n0.205338 0.242588 0.849465 C\n0.757412 0.794662 0.650535 C\n0.794662 0.757412 0.150535 C\n0.242588 0.205338 0.349465 C\n0.062767 0.137689 0.883215 C\n0.862311 0.937233 0.616785 C\n0.937233 0.862311 0.116785 C\n0.137689 0.062767 0.383215 C\n0.541634 0.065136 0.856934 C\n0.934864 0.458366 0.643066 C\n0.458366 0.934864 0.143066 C\n0.065136 0.541634 0.356934 C\n0.760225 0.139918 0.837962 C\n0.860082 0.239775 0.662038 C\n0.239775 0.860082 0.162038 C\n0.139918 0.760225 0.337962 C\n0.573759 0.286357 0.826143 C\n0.713643 0.426241 0.673857 C\n0.426241 0.713643 0.173857 C\n0.286357 0.573759 0.326143 C\n0.571422 0.085371 0.703395 C\n0.914629 0.428578 0.796605 C\n0.428578 0.914629 0.296605 C\n0.085371 0.571422 0.203395 C\n0.660804 0.202041 0.068703 C\n0.797959 0.339196 0.431297 C\n0.339196 0.797959 0.931297 C\n0.202041 0.660804 0.568703 C\n0.815786 0.356832 0.028059 C\n0.643168 0.184214 0.471941 C\n0.184214 0.643168 0.971941 C\n0.356832 0.815786 0.528059 C\n0.619964 0.443116 0.079679 C\n0.556884 0.380036 0.420321 C\n0.380036 0.556884 0.920321 C\n0.443116 0.619964 0.579679 C\n0.802501 0.377327 0.189598 C\n0.622673 0.197499 0.310402 C\n0.197499 0.622673 0.810402 C\n0.377327 0.802501 0.689598 C\n0.274153 0.272449 0.093896 C\n0.727551 0.725847 0.406104 C\n0.725847 0.727551 0.906104 C\n0.272449 0.274153 0.593896 C\n0.169713 0.141412 0.865818 C\n0.858588 0.830287 0.634182 C\n0.830287 0.858588 0.134182 C\n0.141412 0.169713 0.365818 C\n0.410298 0.214944 0.960093 O\n0.785056 0.589702 0.539907 O\n0.589702 0.785056 0.039907 O\n0.214944 0.410298 0.460093 O\n0.419209 0.043769 0.013234 O\n0.956231 0.580791 0.486766 O\n0.580791 0.956231 0.986766 O\n0.043769 0.419209 0.513234 O\n0.194341 0.018426 0.993979 O\n0.981574 0.805659 0.506021 O\n0.805659 0.981574 0.006021 O\n0.018426 0.194341 0.493979 O\n",
"nsites": 256,
"nelements": 5,
"elements": [
"Si",
"Sn",
"H",
"C",
"O"
],
"chemical_system": "C-H-O-Si-Sn",
"density": 1.2736867209656175,
"density_atomic": 0.08536124637453377,
"volume": 2999.019003035243,
"volume_molar": 7.054888507106679,
"formula_full": "Si8 Sn8 H164 C64 O12",
"formula_reduced": "Si2Sn2H41C16O3",
"formula_anonymous": "A2B2C3D16E41",
"energy": -1348.31596862,
"energy_per_atom": -5.266859252421875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1340.07196862,
"band_gap": 1.0935,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 3.9999998,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:23.455000Z",
"spacegroup": 15
},
{
"id": "mp-1203085",
"created_at": "2022-09-04T14:48:08.534077Z",
"structure_string": "Na48 Y16 Si48 O144\n1.0\n15.407605 0.000000 0.000000\n0.000000 15.311616 0.000000\n0.000000 0.000000 15.221629\nNa Y Si O\n48 16 48 144\ndirect\n0.847693 0.870123 0.110747 Na\n0.652307 0.129877 0.610747 Na\n0.347693 0.629877 0.889253 Na\n0.152307 0.370123 0.389253 Na\n0.881067 0.668262 0.871089 Na\n0.618933 0.331738 0.371089 Na\n0.381067 0.831738 0.128911 Na\n0.118933 0.168262 0.628911 Na\n0.606495 0.592908 0.862922 Na\n0.893505 0.407092 0.362922 Na\n0.106495 0.907092 0.137078 Na\n0.393505 0.092908 0.637078 Na\n0.554605 0.945590 0.502853 Na\n0.945395 0.054410 0.002853 Na\n0.054605 0.554410 0.497147 Na\n0.445395 0.445590 0.997147 Na\n0.838988 0.622953 0.602085 Na\n0.661012 0.377047 0.102085 Na\n0.338988 0.877047 0.397915 Na\n0.161012 0.122953 0.897915 Na\n0.880060 0.901417 0.651686 Na\n0.619940 0.098583 0.151686 Na\n0.380060 0.598583 0.348314 Na\n0.119940 0.401417 0.848314 Na\n0.848455 0.621545 0.146414 Na\n0.651545 0.378455 0.646414 Na\n0.348455 0.878455 0.853586 Na\n0.151545 0.121545 0.353586 Na\n0.995863 0.508970 0.005135 Na\n0.504137 0.491030 0.505135 Na\n0.495863 0.991030 0.994865 Na\n0.004137 0.008970 0.494865 Na\n0.901210 0.842660 0.371780 Na\n0.598790 0.157340 0.871780 Na\n0.401210 0.657340 0.628220 Na\n0.098790 0.342660 0.128220 Na\n0.705079 0.746908 0.298447 Na\n0.794921 0.253092 0.798447 Na\n0.205079 0.753092 0.701553 Na\n0.294921 0.246909 0.201553 Na\n0.587385 0.626909 0.118616 Na\n0.912615 0.373091 0.618616 Na\n0.087385 0.873091 0.881384 Na\n0.412615 0.126909 0.381384 Na\n0.710141 0.792326 0.751066 Na\n0.789859 0.207674 0.251066 Na\n0.210141 0.707674 0.248934 Na\n0.289859 0.292326 0.748934 Na\n0.621951 0.874848 0.133655 Y\n0.878049 0.125152 0.633655 Y\n0.121951 0.625152 0.866345 Y\n0.378049 0.374848 0.366345 Y\n0.871543 0.629101 0.385567 Y\n0.628457 0.370899 0.885567 Y\n0.371543 0.870899 0.614433 Y\n0.128457 0.129101 0.114433 Y\n0.621023 0.612753 0.640749 Y\n0.878977 0.387247 0.140749 Y\n0.121023 0.887247 0.359251 Y\n0.378977 0.112753 0.859251 Y\n0.866205 0.884884 0.879494 Y\n0.633795 0.115116 0.379494 Y\n0.366205 0.615116 0.120506 Y\n0.133795 0.384884 0.620506 Y\n0.532766 0.967099 0.744784 Si\n0.967234 0.032901 0.244784 Si\n0.032766 0.532901 0.255216 Si\n0.467234 0.467099 0.755216 Si\n0.522679 0.747151 0.476722 Si\n0.977321 0.252849 0.976722 Si\n0.022679 0.752849 0.523278 Si\n0.477321 0.247151 0.023278 Si\n0.771782 0.971668 0.488142 Si\n0.728218 0.028332 0.988142 Si\n0.271782 0.528332 0.511858 Si\n0.228218 0.471668 0.011858 Si\n0.976843 0.531547 0.722365 Si\n0.523157 0.468453 0.222365 Si\n0.476843 0.968453 0.277635 Si\n0.023157 0.031547 0.777635 Si\n0.506684 0.773878 0.775606 Si\n0.993316 0.226122 0.275606 Si\n0.006684 0.726122 0.224394 Si\n0.493316 0.273878 0.724394 Si\n0.776591 0.974376 0.279181 Si\n0.723409 0.025624 0.779181 Si\n0.276591 0.525624 0.720819 Si\n0.223409 0.474376 0.220819 Si\n0.715933 0.503207 0.277476 Si\n0.784067 0.496793 0.777476 Si\n0.215933 0.996793 0.722524 Si\n0.284067 0.003207 0.222524 Si\n0.721250 0.775769 0.508372 Si\n0.778750 0.224231 0.008372 Si\n0.221250 0.724231 0.491628 Si\n0.278750 0.275769 0.991628 Si\n0.511154 0.750775 0.977905 Si\n0.988846 0.249225 0.477905 Si\n0.011154 0.749225 0.022095 Si\n0.488846 0.250775 0.522095 Si\n0.770342 0.528449 0.977174 Si\n0.729658 0.471551 0.477174 Si\n0.270342 0.971551 0.022826 Si\n0.229658 0.028449 0.522826 Si\n0.987390 0.740677 0.722287 Si\n0.512610 0.259323 0.222287 Si\n0.487390 0.759323 0.277713 Si\n0.012610 0.240677 0.777713 Si\n0.717426 0.733067 0.984180 Si\n0.782574 0.266933 0.484180 Si\n0.217426 0.766933 0.015820 Si\n0.282574 0.233067 0.515820 Si\n0.646641 0.986566 0.040228 O\n0.853359 0.013434 0.540228 O\n0.146641 0.513434 0.959772 O\n0.353359 0.486566 0.459772 O\n0.909027 0.791565 0.771320 O\n0.590973 0.208435 0.271320 O\n0.409027 0.708435 0.228680 O\n0.090973 0.291565 0.728680 O\n0.576627 0.759812 0.221088 O\n0.923373 0.240188 0.721088 O\n0.076627 0.740188 0.778912 O\n0.423373 0.259812 0.278912 O\n0.522174 0.662378 0.540637 O\n0.977826 0.337622 0.040637 O\n0.022174 0.837622 0.459363 O\n0.477826 0.162378 0.959363 O\n0.612384 0.712492 0.961694 O\n0.887616 0.287508 0.461694 O\n0.112384 0.787508 0.038306 O\n0.387616 0.212492 0.538306 O\n0.726979 0.575160 0.735756 O\n0.773021 0.424840 0.235756 O\n0.226979 0.924840 0.264244 O\n0.273021 0.075160 0.764244 O\n0.757573 0.874465 0.535786 O\n0.742427 0.125535 0.035786 O\n0.257573 0.625535 0.464214 O\n0.242427 0.374465 0.964214 O\n0.718398 0.717370 0.597572 O\n0.781602 0.282630 0.097572 O\n0.218398 0.782630 0.402428 O\n0.281602 0.217370 0.902428 O\n0.957317 0.829569 0.980196 O\n0.542683 0.170431 0.480196 O\n0.457317 0.670431 0.019804 O\n0.042683 0.329569 0.519804 O\n0.623037 0.513981 0.221511 O\n0.876963 0.486019 0.721511 O\n0.123037 0.986019 0.778489 O\n0.376963 0.013981 0.278489 O\n0.918390 0.721151 0.281750 O\n0.581610 0.278849 0.781750 O\n0.418390 0.778849 0.718250 O\n0.081610 0.221151 0.218250 O\n0.815896 0.529592 0.877677 O\n0.684104 0.470408 0.377677 O\n0.315896 0.970408 0.122323 O\n0.184104 0.029592 0.622323 O\n0.968927 0.730714 0.121087 O\n0.531073 0.269286 0.621087 O\n0.468927 0.769286 0.878913 O\n0.031073 0.230714 0.378913 O\n0.799427 0.950521 0.384111 O\n0.700573 0.049479 0.884111 O\n0.299427 0.549479 0.615889 O\n0.200573 0.450521 0.115889 O\n0.523106 0.505441 0.673681 O\n0.976894 0.494559 0.173681 O\n0.023106 0.994559 0.326319 O\n0.476894 0.005441 0.826319 O\n0.621147 0.792701 0.468966 O\n0.878853 0.207299 0.968966 O\n0.121147 0.707299 0.531034 O\n0.378853 0.292701 0.031034 O\n0.526726 0.975560 0.185188 O\n0.973274 0.024440 0.685188 O\n0.026726 0.524440 0.814812 O\n0.473274 0.475560 0.314812 O\n0.776067 0.934495 0.772702 O\n0.723933 0.065505 0.272702 O\n0.276067 0.565505 0.227298 O\n0.223933 0.434495 0.727298 O\n0.757568 0.633365 0.004503 O\n0.742432 0.366635 0.504503 O\n0.257568 0.866635 0.995497 O\n0.242432 0.133365 0.495497 O\n0.997599 0.787130 0.624281 O\n0.502401 0.212870 0.124281 O\n0.497599 0.712870 0.375719 O\n0.002401 0.287130 0.875719 O\n0.565478 0.864735 0.766420 O\n0.934522 0.135265 0.266420 O\n0.065478 0.635265 0.233580 O\n0.434522 0.364735 0.733580 O\n0.510410 0.838400 0.037208 O\n0.989590 0.161600 0.537208 O\n0.010410 0.661600 0.962792 O\n0.489590 0.338400 0.462792 O\n0.817005 0.971400 0.990030 O\n0.682995 0.028600 0.490030 O\n0.317005 0.528600 0.009970 O\n0.182995 0.471400 0.509970 O\n0.979869 0.531021 0.348184 O\n0.520131 0.468979 0.848184 O\n0.479869 0.968979 0.651816 O\n0.020131 0.031021 0.151816 O\n0.823445 0.519125 0.473170 O\n0.676555 0.480875 0.973170 O\n0.323445 0.980875 0.526830 O\n0.176555 0.019125 0.026830 O\n0.953847 0.637498 0.703706 O\n0.546153 0.362502 0.203706 O\n0.453847 0.862502 0.296294 O\n0.046153 0.137498 0.796294 O\n0.766373 0.596244 0.280182 O\n0.733627 0.403756 0.780182 O\n0.266373 0.903756 0.719818 O\n0.233627 0.096244 0.219818 O\n0.874945 0.977266 0.231695 O\n0.625055 0.022734 0.731695 O\n0.374945 0.522734 0.768305 O\n0.125055 0.477266 0.268305 O\n0.975579 0.984699 0.860076 O\n0.524421 0.015301 0.360076 O\n0.475579 0.515301 0.139924 O\n0.024421 0.484699 0.639924 O\n0.570809 0.693467 0.754510 O\n0.929191 0.306533 0.254510 O\n0.070809 0.806533 0.245490 O\n0.429191 0.193467 0.745490 O\n0.957044 0.674473 0.495423 O\n0.542956 0.325527 0.995423 O\n0.457044 0.825527 0.504577 O\n0.042956 0.174473 0.004577 O\n0.780995 0.736256 0.429982 O\n0.719005 0.263744 0.929982 O\n0.280995 0.763744 0.570018 O\n0.219005 0.236256 0.070018 O\n0.729562 0.891842 0.232746 O\n0.770438 0.108158 0.732746 O\n0.229562 0.608158 0.767254 O\n0.270438 0.391842 0.267254 O\n0.723387 0.785436 0.075726 O\n0.776613 0.214564 0.575726 O\n0.223387 0.714564 0.924274 O\n0.276613 0.285436 0.424274 O\n0.660725 0.507513 0.547335 O\n0.839275 0.492487 0.047335 O\n0.160725 0.992487 0.452665 O\n0.339275 0.007513 0.952665 O\n0.768083 0.773254 0.900895 O\n0.731917 0.226746 0.400895 O\n0.268083 0.726746 0.099105 O\n0.231917 0.273254 0.599105 O\n",
"nsites": 256,
"nelements": 4,
"elements": [
"Na",
"Y",
"Si",
"O"
],
"chemical_system": "Na-O-Si-Y",
"density": 2.856808429546861,
"density_atomic": 0.07128902381007206,
"volume": 3591.0156475425197,
"volume_molar": 8.447500664399845,
"formula_full": "Na48 Y16 Si48 O144",
"formula_reduced": "Na3Y(SiO3)3",
"formula_anonymous": "AB3C3D9",
"energy": -1935.06790365,
"energy_per_atom": -7.558858998632813,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1836.13990365,
"band_gap": 4.2352,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0051957,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:30.238000Z",
"spacegroup": 19
},
{
"id": "mp-1197634",
"created_at": "2022-09-04T14:45:23.576574Z",
"structure_string": "Al8 P16 H128 C16 N24 O64\n1.0\n8.611108 0.000000 0.000000\n0.000000 16.817645 0.000000\n0.000000 0.000000 17.476026\nAl P H C N O\n8 16 128 16 24 64\ndirect\n0.016010 0.845396 0.236286 Al\n0.483990 0.154604 0.736286 Al\n0.516010 0.654604 0.763714 Al\n0.983990 0.345396 0.263714 Al\n0.003003 0.596402 0.253102 Al\n0.496997 0.403598 0.753102 Al\n0.503003 0.903598 0.746898 Al\n0.996997 0.096402 0.246898 Al\n0.832145 0.713411 0.144921 P\n0.667855 0.286589 0.644921 P\n0.332145 0.786589 0.855079 P\n0.167855 0.213411 0.355079 P\n0.806412 0.963001 0.330074 P\n0.693588 0.036999 0.830074 P\n0.306412 0.536999 0.669926 P\n0.193588 0.463001 0.169926 P\n0.166439 0.974138 0.134363 P\n0.333561 0.025862 0.634363 P\n0.666439 0.525862 0.865637 P\n0.833561 0.474138 0.365637 P\n0.202439 0.724999 0.340756 P\n0.297561 0.275001 0.840756 P\n0.702439 0.775001 0.659244 P\n0.797561 0.224999 0.159244 P\n0.147730 0.600157 0.441703 H\n0.352270 0.399843 0.941703 H\n0.647730 0.899843 0.558297 H\n0.852270 0.100157 0.058297 H\n0.211416 0.544673 0.515336 H\n0.288584 0.455327 0.015336 H\n0.711416 0.955327 0.484664 H\n0.788584 0.044673 0.984664 H\n0.063652 0.507935 0.455125 H\n0.436348 0.492065 0.955125 H\n0.563652 0.992065 0.544875 H\n0.936348 0.007935 0.044875 H\n0.117603 0.079651 0.446582 H\n0.382397 0.920349 0.946582 H\n0.617603 0.420349 0.553418 H\n0.882397 0.579651 0.053418 H\n0.141910 0.011269 0.517552 H\n0.358090 0.988731 0.017552 H\n0.641910 0.488731 0.482448 H\n0.858090 0.511269 0.982448 H\n0.015352 0.992536 0.444381 H\n0.484648 0.007464 0.944381 H\n0.515352 0.507464 0.555619 H\n0.984648 0.492536 0.055619 H\n0.857332 0.833514 0.431161 H\n0.642668 0.166486 0.931161 H\n0.357332 0.666486 0.568839 H\n0.142668 0.333514 0.068839 H\n0.968451 0.750426 0.445747 H\n0.531549 0.249574 0.945747 H\n0.468451 0.749574 0.554253 H\n0.031549 0.250426 0.054253 H\n0.812013 0.774444 0.505605 H\n0.687987 0.225556 0.005605 H\n0.312013 0.725556 0.494395 H\n0.187987 0.274444 0.994395 H\n0.968359 0.755697 0.016015 H\n0.531641 0.244303 0.516015 H\n0.468359 0.744303 0.983985 H\n0.031641 0.255697 0.483985 H\n0.041563 0.850585 0.014287 H\n0.458437 0.149415 0.514287 H\n0.541563 0.649415 0.985713 H\n0.958437 0.350585 0.485713 H\n0.073743 0.787460 0.937547 H\n0.426257 0.212540 0.437547 H\n0.573743 0.712540 0.062453 H\n0.926257 0.287460 0.562453 H\n0.443273 0.817041 0.273151 H\n0.056727 0.182959 0.773151 H\n0.943273 0.682959 0.726849 H\n0.556727 0.317041 0.226849 H\n0.568675 0.822325 0.199099 H\n0.931325 0.177675 0.699099 H\n0.068675 0.677675 0.800901 H\n0.431325 0.322325 0.300901 H\n0.557585 0.901300 0.262995 H\n0.942415 0.098700 0.762995 H\n0.057585 0.598700 0.737005 H\n0.442415 0.401300 0.237005 H\n0.409902 0.883634 0.201976 H\n0.090098 0.116366 0.701976 H\n0.909902 0.616366 0.798024 H\n0.590098 0.383634 0.298024 H\n0.612633 0.628768 0.233651 H\n0.887367 0.371232 0.733651 H\n0.112633 0.871232 0.766349 H\n0.387367 0.128768 0.266349 H\n0.454888 0.566334 0.233545 H\n0.045112 0.433666 0.733545 H\n0.954888 0.933666 0.766455 H\n0.545112 0.066334 0.266455 H\n0.462675 0.649641 0.292065 H\n0.037325 0.350359 0.792065 H\n0.962675 0.850359 0.707935 H\n0.537325 0.149641 0.207935 H\n0.580194 0.567241 0.308553 H\n0.919806 0.432759 0.808553 H\n0.080194 0.932759 0.691447 H\n0.419806 0.067241 0.191447 H\n0.248471 0.503773 0.350019 H\n0.251529 0.496227 0.850019 H\n0.748471 0.996227 0.649981 H\n0.751529 0.003773 0.149981 H\n0.305948 0.442283 0.427791 H\n0.194052 0.557717 0.927791 H\n0.805948 0.057717 0.572209 H\n0.694052 0.942283 0.072209 H\n0.397575 0.536052 0.414032 H\n0.102425 0.463948 0.914032 H\n0.897575 0.963948 0.585968 H\n0.602425 0.036052 0.085968 H\n0.224031 0.988545 0.351663 H\n0.275969 0.011455 0.851663 H\n0.724031 0.511455 0.648337 H\n0.775969 0.488545 0.148337 H\n0.244598 0.914085 0.422944 H\n0.255402 0.085915 0.922944 H\n0.744598 0.585915 0.577056 H\n0.755402 0.414085 0.077056 H\n0.359447 0.002517 0.428497 H\n0.140553 0.997483 0.928497 H\n0.859447 0.497483 0.571503 H\n0.640553 0.502517 0.071503 H\n0.745379 0.664447 0.421065 H\n0.754621 0.335553 0.921064 H\n0.245379 0.835553 0.578936 H\n0.254621 0.164447 0.078936 H\n0.785959 0.727451 0.341721 H\n0.714041 0.272549 0.841721 H\n0.285959 0.772549 0.658279 H\n0.214041 0.227451 0.158279 H\n0.629368 0.751143 0.404653 H\n0.870632 0.248857 0.904653 H\n0.129368 0.748857 0.595347 H\n0.370632 0.251143 0.095347 H\n0.868951 0.888622 0.913054 H\n0.631049 0.111378 0.413054 H\n0.368951 0.611378 0.086946 H\n0.131049 0.388622 0.586946 H\n0.758369 0.840628 0.986565 H\n0.741631 0.159372 0.486565 H\n0.258369 0.659372 0.013435 H\n0.241631 0.340628 0.513435 H\n0.809943 0.787632 0.902044 H\n0.690057 0.212368 0.402044 H\n0.309943 0.712368 0.097956 H\n0.190057 0.287632 0.597956 H\n0.287534 0.503904 0.409579 C\n0.212466 0.496096 0.909579 C\n0.787534 0.996096 0.590421 C\n0.712466 0.003904 0.090421 C\n0.246134 0.978343 0.412574 C\n0.253866 0.021657 0.912574 C\n0.746134 0.521657 0.587426 C\n0.753866 0.478343 0.087426 C\n0.746790 0.726291 0.401301 C\n0.753210 0.273709 0.901301 C\n0.246790 0.773709 0.598699 C\n0.253210 0.226291 0.098699 C\n0.848984 0.832434 0.943295 C\n0.651016 0.167566 0.443295 C\n0.348984 0.667566 0.056705 C\n0.151016 0.332434 0.556705 C\n0.168172 0.541445 0.458892 N\n0.331828 0.458555 0.958892 N\n0.668172 0.958555 0.541108 N\n0.831828 0.041445 0.041108 N\n0.122483 0.017602 0.458479 N\n0.377517 0.982398 0.958479 N\n0.622483 0.482398 0.541521 N\n0.877517 0.517602 0.041521 N\n0.855173 0.773636 0.449490 N\n0.644827 0.226364 0.949490 N\n0.355173 0.726364 0.550510 N\n0.144827 0.273636 0.050510 N\n0.994358 0.804996 0.980771 N\n0.505642 0.195004 0.480771 N\n0.494358 0.695004 0.019229 N\n0.005642 0.304996 0.519229 N\n0.495725 0.856573 0.233909 N\n0.004275 0.143427 0.733909 N\n0.995725 0.643427 0.766091 N\n0.504275 0.356573 0.266091 N\n0.526815 0.603195 0.266874 N\n0.973185 0.396805 0.766874 N\n0.026815 0.896805 0.733126 N\n0.473185 0.103195 0.233126 N\n0.946303 0.782795 0.164488 O\n0.553697 0.217205 0.664488 O\n0.446303 0.717205 0.835512 O\n0.053697 0.282795 0.335512 O\n0.848473 0.649757 0.211384 O\n0.651527 0.350243 0.711384 O\n0.348473 0.850243 0.788616 O\n0.151527 0.149757 0.288616 O\n0.662387 0.740759 0.145365 O\n0.837613 0.259241 0.645365 O\n0.162387 0.759241 0.854635 O\n0.337613 0.240759 0.354635 O\n0.884762 0.678198 0.068214 O\n0.615238 0.321802 0.568214 O\n0.384762 0.821802 0.931786 O\n0.115238 0.178198 0.431786 O\n0.103072 0.797756 0.314301 O\n0.396928 0.202244 0.814301 O\n0.603072 0.702244 0.685699 O\n0.896928 0.297756 0.185699 O\n0.853962 0.895526 0.272816 O\n0.646038 0.104474 0.772816 O\n0.353962 0.604474 0.727184 O\n0.146038 0.395526 0.227184 O\n0.919754 0.034551 0.317432 O\n0.580246 0.965449 0.817432 O\n0.419754 0.465449 0.682568 O\n0.080246 0.534551 0.182568 O\n0.637956 0.984870 0.313020 O\n0.862044 0.015130 0.813020 O\n0.137956 0.515130 0.686980 O\n0.362044 0.484870 0.186980 O\n0.836385 0.934960 0.413056 O\n0.663615 0.065040 0.913056 O\n0.336385 0.565040 0.586944 O\n0.163615 0.434960 0.086944 O\n0.161531 0.906523 0.196971 O\n0.338469 0.093477 0.696971 O\n0.661532 0.593477 0.803029 O\n0.838468 0.406523 0.303029 O\n0.074421 0.046444 0.168235 O\n0.425579 0.953556 0.668235 O\n0.574421 0.453556 0.831765 O\n0.925579 0.546444 0.331765 O\n0.083417 0.947499 0.061097 O\n0.416583 0.052501 0.561097 O\n0.583417 0.552501 0.938903 O\n0.916583 0.447499 0.438903 O\n0.336892 0.997227 0.122209 O\n0.163108 0.002773 0.622209 O\n0.836892 0.502773 0.877791 O\n0.663108 0.497227 0.377791 O\n0.156717 0.653117 0.288407 O\n0.343283 0.346883 0.788407 O\n0.656717 0.846883 0.711593 O\n0.843283 0.153117 0.211593 O\n0.376347 0.739371 0.329884 O\n0.123653 0.260629 0.829884 O\n0.876347 0.760629 0.670116 O\n0.623653 0.239371 0.170116 O\n0.156701 0.707696 0.424720 O\n0.343299 0.292304 0.924720 O\n0.656701 0.792304 0.575280 O\n0.843299 0.207696 0.075280 O\n",
"nsites": 256,
"nelements": 6,
"elements": [
"Al",
"P",
"H",
"C",
"N",
"O"
],
"chemical_system": "Al-C-H-N-O-P",
"density": 1.5699222606788716,
"density_atomic": 0.10115167206589575,
"volume": 2530.8528744164264,
"volume_molar": 5.953575098666533,
"formula_full": "Al8 P16 H128 C16 N24 O64",
"formula_reduced": "AlP2H16C2N3O8",
"formula_anonymous": "AB2C2D3E8F16",
"energy": -1544.32624196,
"energy_per_atom": -6.03252438265625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1491.69424196,
"band_gap": 4.8646,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 2.74e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:01.161000Z",
"spacegroup": 19
},
{
"id": "mp-1199686",
"created_at": "2022-09-04T14:41:49.600609Z",
"structure_string": "Mo4 P16 H152 C52 N16 Cl16\n1.0\n-12.957106 0.000000 0.070947\n-0.013964 0.000000 -16.686430\n0.000000 -16.663976 0.000000\nMo P H C N Cl\n4 16 152 52 16 16\ndirect\n0.756233 0.424943 0.751195 Mo\n0.243767 0.075057 0.251195 Mo\n0.243767 0.575057 0.248805 Mo\n0.756233 0.924943 0.748805 Mo\n0.752087 0.629609 0.736883 P\n0.247913 0.870391 0.236883 P\n0.247913 0.370391 0.263117 P\n0.752087 0.129609 0.763117 P\n0.813443 0.398850 0.943085 P\n0.186557 0.101150 0.443085 P\n0.186557 0.601150 0.056915 P\n0.813443 0.898850 0.556915 P\n0.563444 0.382282 0.629473 P\n0.436556 0.117718 0.129473 P\n0.436556 0.617718 0.370527 P\n0.563444 0.882282 0.870527 P\n0.980972 0.393750 0.656713 P\n0.019028 0.106250 0.156713 P\n0.019028 0.606250 0.343287 P\n0.980972 0.893750 0.843287 P\n0.693742 0.644895 0.872823 H\n0.306258 0.855105 0.372823 H\n0.306258 0.355105 0.127177 H\n0.693742 0.144895 0.627177 H\n0.832404 0.650664 0.863286 H\n0.167596 0.849336 0.363286 H\n0.167596 0.349336 0.136714 H\n0.832404 0.150664 0.636714 H\n0.753714 0.734933 0.835135 H\n0.246286 0.765067 0.335135 H\n0.246286 0.265067 0.164865 H\n0.753714 0.234933 0.664865 H\n0.855614 0.651751 0.620747 H\n0.144386 0.848249 0.120747 H\n0.144386 0.348249 0.379253 H\n0.855614 0.151751 0.879253 H\n0.850907 0.738098 0.686130 H\n0.149093 0.761902 0.186130 H\n0.149093 0.261902 0.313870 H\n0.850907 0.238098 0.813870 H\n0.930957 0.654659 0.713277 H\n0.069043 0.845341 0.213277 H\n0.069043 0.345341 0.286723 H\n0.930957 0.154659 0.786723 H\n0.568454 0.645734 0.719969 H\n0.431546 0.854266 0.219969 H\n0.431546 0.354266 0.280031 H\n0.568454 0.145734 0.780031 H\n0.639534 0.735001 0.695214 H\n0.360466 0.764999 0.195214 H\n0.360466 0.264999 0.304786 H\n0.639534 0.235001 0.804786 H\n0.638427 0.651320 0.626736 H\n0.361573 0.848680 0.126736 H\n0.361573 0.348679 0.373264 H\n0.638427 0.151320 0.873264 H\n0.763960 0.265785 0.987967 H\n0.236040 0.234215 0.487967 H\n0.236040 0.734215 0.012033 H\n0.763960 0.765785 0.512033 H\n0.806393 0.330976 0.067847 H\n0.193607 0.169024 0.567847 H\n0.193607 0.669024 0.932153 H\n0.806393 0.830976 0.432153 H\n0.679737 0.341895 0.025425 H\n0.320263 0.158105 0.525425 H\n0.320263 0.658105 0.974575 H\n0.679737 0.841895 0.474575 H\n0.960420 0.318158 0.908015 H\n0.039580 0.181842 0.408015 H\n0.039580 0.681842 0.091985 H\n0.960420 0.818158 0.591985 H\n0.986287 0.424020 0.898581 H\n0.013713 0.075980 0.398581 H\n0.013713 0.575980 0.101419 H\n0.986287 0.924020 0.601419 H\n0.981298 0.378245 0.996632 H\n0.018702 0.121755 0.496632 H\n0.018702 0.621755 0.003368 H\n0.981298 0.878245 0.503368 H\n0.840851 0.540103 0.953965 H\n0.159149 0.959897 0.453965 H\n0.159149 0.459897 0.046035 H\n0.840851 0.040103 0.546035 H\n0.725269 0.508897 0.005763 H\n0.274731 0.991103 0.505763 H\n0.274731 0.491103 0.994237 H\n0.725269 0.008897 0.494237 H\n0.850055 0.489720 0.049541 H\n0.149945 0.010280 0.549541 H\n0.149945 0.510280 0.950459 H\n0.850055 0.989720 0.450459 H\n0.568209 0.523339 0.606848 H\n0.431791 0.976661 0.106848 H\n0.431791 0.476661 0.393152 H\n0.568209 0.023339 0.893152 H\n0.451450 0.477723 0.567645 H\n0.548550 0.022277 0.067645 H\n0.548550 0.522277 0.432355 H\n0.451450 0.977723 0.932355 H\n0.463752 0.495142 0.672866 H\n0.536248 0.004858 0.172866 H\n0.536248 0.504858 0.327134 H\n0.463752 0.995142 0.827134 H\n0.485526 0.251696 0.644842 H\n0.514474 0.248304 0.144842 H\n0.514474 0.748304 0.355158 H\n0.485526 0.751696 0.855158 H\n0.413439 0.327583 0.695337 H\n0.586561 0.172417 0.195337 H\n0.586561 0.672417 0.304663 H\n0.413439 0.827583 0.804663 H\n0.405554 0.320424 0.588622 H\n0.594446 0.179576 0.088622 H\n0.594446 0.679576 0.411378 H\n0.405554 0.820424 0.911378 H\n0.655306 0.299555 0.534566 H\n0.344694 0.200445 0.034566 H\n0.344694 0.700445 0.465434 H\n0.655306 0.799555 0.965434 H\n0.561574 0.361927 0.486720 H\n0.438426 0.138073 0.986720 H\n0.438426 0.638073 0.513280 H\n0.561574 0.861927 0.013280 H\n0.681091 0.404778 0.520211 H\n0.318909 0.095222 0.020211 H\n0.318909 0.595222 0.479789 H\n0.681091 0.904778 0.979789 H\n0.929841 0.505960 0.575760 H\n0.070159 0.994040 0.075760 H\n0.070159 0.494040 0.424240 H\n0.929841 0.005960 0.924240 H\n0.999914 0.534490 0.664561 H\n0.000086 0.965510 0.164561 H\n0.000086 0.465510 0.335439 H\n0.999914 0.034490 0.835439 H\n0.068729 0.493630 0.579650 H\n0.931271 0.006370 0.079650 H\n0.931271 0.506370 0.420350 H\n0.068729 0.993630 0.920350 H\n0.921442 0.329520 0.536022 H\n0.078558 0.170480 0.036022 H\n0.078558 0.670480 0.463978 H\n0.921442 0.829520 0.963978 H\n0.059942 0.333840 0.543327 H\n0.940058 0.166160 0.043327 H\n0.940058 0.666160 0.456673 H\n0.059942 0.833840 0.956673 H\n0.988454 0.260982 0.601177 H\n0.011546 0.239018 0.101177 H\n0.011546 0.739018 0.398823 H\n0.988454 0.760982 0.898823 H\n0.094506 0.419411 0.767580 H\n0.905494 0.080589 0.267580 H\n0.905494 0.580589 0.232420 H\n0.094506 0.919411 0.732420 H\n0.092057 0.314537 0.741024 H\n0.907943 0.185463 0.241024 H\n0.907943 0.685463 0.258976 H\n0.092057 0.814537 0.758976 H\n0.161302 0.384835 0.679223 H\n0.838698 0.115165 0.179223 H\n0.838698 0.615165 0.320777 H\n0.161302 0.884835 0.820777 H\n0.243005 0.568118 0.638046 H\n0.756995 0.931882 0.138046 H\n0.756995 0.431882 0.361954 H\n0.243005 0.068118 0.861954 H\n0.165862 0.598154 0.725845 H\n0.834138 0.901846 0.225845 H\n0.834138 0.401846 0.274155 H\n0.165862 0.098154 0.774155 H\n0.222971 0.615978 0.680258 C\n0.777029 0.884022 0.180258 C\n0.777029 0.384022 0.319742 C\n0.222971 0.115978 0.819742 C\n0.758125 0.669178 0.837499 C\n0.241875 0.830822 0.337499 C\n0.241875 0.330822 0.162501 C\n0.758125 0.169178 0.662501 C\n0.859078 0.672539 0.683292 C\n0.140922 0.827461 0.183292 C\n0.140922 0.327461 0.316708 C\n0.859078 0.172539 0.816708 C\n0.637702 0.669275 0.690210 C\n0.362298 0.830725 0.190210 C\n0.362298 0.330725 0.309790 C\n0.637702 0.169275 0.809790 C\n0.760364 0.326818 0.012465 C\n0.239636 0.173182 0.512465 C\n0.239636 0.673182 0.987535 C\n0.760364 0.826818 0.487535 C\n0.949300 0.377295 0.935355 C\n0.050700 0.122705 0.435355 C\n0.050700 0.622705 0.064645 C\n0.949300 0.877295 0.564645 C\n0.806165 0.494425 0.993064 C\n0.193835 0.005575 0.493064 C\n0.193835 0.505575 0.006936 C\n0.806165 0.994425 0.506936 C\n0.506275 0.479646 0.618128 C\n0.493725 0.020354 0.118128 C\n0.493725 0.520354 0.381872 C\n0.506275 0.979646 0.881872 C\n0.456858 0.313316 0.640722 C\n0.543142 0.186684 0.140722 C\n0.543142 0.686684 0.359278 C\n0.456858 0.813316 0.859278 C\n0.621314 0.359631 0.533444 C\n0.378686 0.140369 0.033444 C\n0.378686 0.640369 0.466556 C\n0.621314 0.859631 0.966556 C\n0.996306 0.491981 0.614297 C\n0.003694 0.008019 0.114297 C\n0.003694 0.508019 0.385703 C\n0.996306 0.991981 0.885703 C\n0.987745 0.321965 0.576190 C\n0.012255 0.178035 0.076190 C\n0.012255 0.678035 0.423810 C\n0.987745 0.821965 0.923810 C\n0.093271 0.376125 0.717930 C\n0.906729 0.123875 0.217930 C\n0.906729 0.623875 0.282070 C\n0.093271 0.876125 0.782070 C\n0.750869 0.533406 0.737097 N\n0.249131 0.966594 0.237097 N\n0.249131 0.466594 0.262903 N\n0.750869 0.033406 0.762903 N\n0.752914 0.397443 0.859107 N\n0.247086 0.102557 0.359107 N\n0.247086 0.602557 0.140893 N\n0.752914 0.897443 0.640893 N\n0.642235 0.375344 0.702960 N\n0.357765 0.124656 0.202960 N\n0.357765 0.624656 0.297040 N\n0.642235 0.875344 0.797040 N\n0.874946 0.385000 0.706156 N\n0.125054 0.115000 0.206156 N\n0.125054 0.615000 0.293844 N\n0.874946 0.885000 0.793844 N\n0.252200 0.428185 0.510699 Cl\n0.747800 0.071815 0.010699 Cl\n0.747800 0.571815 0.489301 Cl\n0.252200 0.928185 0.989301 Cl\n0.032531 0.586219 0.837748 Cl\n0.967469 0.913781 0.337748 Cl\n0.967469 0.413781 0.162252 Cl\n0.032531 0.086219 0.662252 Cl\n0.337431 0.645697 0.731883 Cl\n0.662569 0.854303 0.231883 Cl\n0.662569 0.354303 0.268117 Cl\n0.337431 0.145697 0.768117 Cl\n0.169776 0.696589 0.623920 Cl\n0.830224 0.803411 0.123920 Cl\n0.830224 0.303411 0.376080 Cl\n0.169776 0.196589 0.876080 Cl\n",
"nsites": 256,
"nelements": 6,
"elements": [
"Mo",
"P",
"H",
"C",
"N",
"Cl"
],
"chemical_system": "C-Cl-H-Mo-N-P",
"density": 1.1284694628796577,
"density_atomic": 0.07105389686152207,
"volume": 3602.898803691541,
"volume_molar": 8.475454585885183,
"formula_full": "Mo4 P16 H152 C52 N16 Cl16",
"formula_reduced": "MoP4H38C13(NCl)4",
"formula_anonymous": "AB4C4D4E13F38",
"energy": -1361.3843855500002,
"energy_per_atom": -5.317907756054688,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1351.56038555,
"band_gap": 2.5373,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0025951,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:28.492000Z",
"spacegroup": 14
},
{
"id": "mp-1197819",
"created_at": "2022-09-04T14:40:25.702082Z",
"structure_string": "Be12 H168 N52 Cl12 O12\n1.0\n11.954696 0.000000 0.000000\n0.000000 10.967124 0.000000\n-8.041008 0.000000 19.642562\nBe H N Cl O\n12 168 52 12 12\ndirect\n0.897461 0.996696 0.103730 Be\n0.897461 0.503304 0.603730 Be\n0.102539 0.003304 0.896270 Be\n0.102539 0.496696 0.396270 Be\n0.902940 0.787421 0.023984 Be\n0.902940 0.712579 0.523984 Be\n0.097060 0.212579 0.976016 Be\n0.097060 0.287421 0.476016 Be\n0.750186 0.990400 0.962671 Be\n0.750186 0.509600 0.462671 Be\n0.249814 0.009600 0.037329 Be\n0.249814 0.490400 0.537329 Be\n0.083172 0.072067 0.191813 H\n0.083172 0.427933 0.691813 H\n0.916828 0.927933 0.808187 H\n0.916828 0.572067 0.308187 H\n0.993086 0.184996 0.149705 H\n0.993086 0.315004 0.649705 H\n0.006914 0.815004 0.850295 H\n0.006914 0.684996 0.350295 H\n0.064482 0.103760 0.112573 H\n0.064482 0.396240 0.612573 H\n0.935518 0.896240 0.887427 H\n0.935518 0.603760 0.387427 H\n0.767915 0.053636 0.162955 H\n0.767915 0.446364 0.662955 H\n0.232085 0.946364 0.837045 H\n0.232085 0.553636 0.337045 H\n0.865702 0.952128 0.207543 H\n0.865702 0.547872 0.707543 H\n0.134298 0.047872 0.792457 H\n0.134298 0.452128 0.292457 H\n0.748869 0.910321 0.138958 H\n0.748869 0.589679 0.638958 H\n0.251131 0.089679 0.861042 H\n0.251131 0.410321 0.361042 H\n0.999865 0.670555 0.964233 H\n0.999865 0.829445 0.464233 H\n0.000135 0.329445 0.035767 H\n0.000135 0.170555 0.535767 H\n0.091309 0.681650 0.045796 H\n0.091309 0.818350 0.545796 H\n0.908691 0.318350 0.954204 H\n0.908691 0.181650 0.454204 H\n0.069498 0.798626 0.994205 H\n0.069498 0.701374 0.494205 H\n0.930502 0.201374 0.005795 H\n0.930502 0.298626 0.505795 H\n0.760772 0.690173 0.058561 H\n0.760772 0.809827 0.558561 H\n0.239228 0.309827 0.941439 H\n0.239228 0.190173 0.441439 H\n0.768577 0.612641 0.995275 H\n0.768577 0.887359 0.495275 H\n0.231423 0.387359 0.004725 H\n0.231423 0.112641 0.504725 H\n0.875483 0.595483 0.071564 H\n0.875483 0.904517 0.571564 H\n0.124517 0.404517 0.928436 H\n0.124517 0.095483 0.428436 H\n0.675504 0.063134 0.849574 H\n0.675504 0.436866 0.349574 H\n0.324496 0.936866 0.150426 H\n0.324496 0.563134 0.650426 H\n0.730965 0.176587 0.903903 H\n0.730965 0.323413 0.403903 H\n0.269035 0.823413 0.096097 H\n0.269035 0.676587 0.596097 H\n0.825510 0.087101 0.888272 H\n0.825510 0.412899 0.388272 H\n0.174490 0.912899 0.111728 H\n0.174490 0.587101 0.611728 H\n0.588894 0.904783 0.986614 H\n0.588894 0.595217 0.486614 H\n0.411106 0.095217 0.013386 H\n0.411106 0.404783 0.513386 H\n0.543945 0.034669 0.944274 H\n0.543945 0.465331 0.444274 H\n0.456055 0.965331 0.055726 H\n0.456055 0.534669 0.555726 H\n0.549883 0.909628 0.903742 H\n0.549883 0.590372 0.403742 H\n0.450117 0.090372 0.096258 H\n0.450117 0.409628 0.596258 H\n0.994275 0.823905 0.135124 H\n0.994275 0.676095 0.635124 H\n0.005725 0.176095 0.864876 H\n0.005725 0.323905 0.364876 H\n0.780868 0.823426 0.915221 H\n0.780868 0.676574 0.415221 H\n0.219132 0.176574 0.084779 H\n0.219132 0.323426 0.584779 H\n0.773561 0.137125 0.039970 H\n0.773561 0.362875 0.539970 H\n0.226439 0.862875 0.960030 H\n0.226439 0.637125 0.460030 H\n0.848377 0.247440 0.267415 H\n0.848377 0.252560 0.767415 H\n0.151623 0.752560 0.732585 H\n0.151623 0.747440 0.232585 H\n0.969496 0.281281 0.252315 H\n0.969496 0.218719 0.752315 H\n0.030504 0.718719 0.747685 H\n0.030504 0.781281 0.247685 H\n0.967174 0.157428 0.296992 H\n0.967174 0.342572 0.796992 H\n0.032826 0.842572 0.703008 H\n0.032826 0.657428 0.203008 H\n0.255702 0.323060 0.169659 H\n0.255702 0.176940 0.669659 H\n0.744298 0.676940 0.830341 H\n0.744298 0.823060 0.330341 H\n0.380837 0.247551 0.177196 H\n0.380837 0.252449 0.677196 H\n0.619163 0.752449 0.822804 H\n0.619163 0.747551 0.322804 H\n0.278098 0.184956 0.201873 H\n0.278098 0.315044 0.701873 H\n0.721902 0.815044 0.798127 H\n0.721902 0.684956 0.298127 H\n0.679769 0.262579 0.091455 H\n0.679769 0.237421 0.591455 H\n0.320231 0.737421 0.908545 H\n0.320231 0.762579 0.408545 H\n0.639569 0.294147 0.009853 H\n0.639569 0.205853 0.509853 H\n0.360431 0.705853 0.990147 H\n0.360431 0.794147 0.490147 H\n0.773879 0.337792 0.065746 H\n0.773879 0.162208 0.565746 H\n0.226121 0.662208 0.934254 H\n0.226121 0.837792 0.434254 H\n0.292226 0.643764 0.171324 H\n0.292226 0.856236 0.671324 H\n0.707774 0.356236 0.828676 H\n0.707774 0.143764 0.328676 H\n0.295010 0.554039 0.109550 H\n0.295010 0.945961 0.609550 H\n0.704990 0.445961 0.890450 H\n0.704990 0.054039 0.390450 H\n0.183046 0.545563 0.136834 H\n0.183046 0.954437 0.636834 H\n0.816954 0.454437 0.863166 H\n0.816954 0.045563 0.363166 H\n0.275765 0.095611 0.316896 H\n0.275765 0.404389 0.816896 H\n0.724235 0.904389 0.683104 H\n0.724235 0.595611 0.183104 H\n0.163524 0.003135 0.307697 H\n0.163524 0.496865 0.807697 H\n0.836476 0.996865 0.692303 H\n0.836476 0.503135 0.192303 H\n0.274630 0.956285 0.287546 H\n0.274630 0.543715 0.787546 H\n0.725370 0.043715 0.712454 H\n0.725370 0.456285 0.212454 H\n0.563030 0.591084 0.974852 H\n0.563030 0.908916 0.474852 H\n0.436970 0.408916 0.025148 H\n0.436970 0.091084 0.525148 H\n0.519169 0.472791 0.924252 H\n0.519169 0.027209 0.424252 H\n0.480831 0.527209 0.075748 H\n0.480831 0.972791 0.575748 H\n0.512410 0.610489 0.892748 H\n0.512410 0.889511 0.392748 H\n0.487590 0.389511 0.107252 H\n0.487590 0.110489 0.607252 H\n0.557193 0.965334 0.743656 H\n0.557193 0.534666 0.243656 H\n0.442807 0.034666 0.256344 H\n0.442807 0.465334 0.756344 H\n0.457007 0.987191 0.777306 H\n0.457007 0.512809 0.277306 H\n0.542993 0.012809 0.222694 H\n0.542993 0.487191 0.722694 H\n0.512829 0.104888 0.748241 H\n0.512829 0.395112 0.248241 H\n0.487171 0.895112 0.251759 H\n0.487171 0.604888 0.751759 H\n0.018811 0.097257 0.144819 N\n0.018811 0.402743 0.644819 N\n0.981189 0.902743 0.855181 N\n0.981189 0.597257 0.355181 N\n0.814488 0.977342 0.158507 N\n0.814488 0.522658 0.658507 N\n0.185512 0.022658 0.841493 N\n0.185512 0.477342 0.341493 N\n0.025185 0.726770 0.006042 N\n0.025185 0.773230 0.506042 N\n0.974815 0.273230 0.993958 N\n0.974815 0.226770 0.493958 N\n0.822144 0.659467 0.038250 N\n0.822144 0.840533 0.538250 N\n0.177856 0.340533 0.961750 N\n0.177856 0.159467 0.461750 N\n0.745438 0.087200 0.895424 N\n0.745438 0.412800 0.395424 N\n0.254562 0.912800 0.104576 N\n0.254562 0.587200 0.604576 N\n0.595315 0.957442 0.947822 N\n0.595315 0.542558 0.447822 N\n0.404685 0.042558 0.052178 N\n0.404685 0.457442 0.552178 N\n0.941214 0.247072 0.288606 N\n0.941214 0.252928 0.788606 N\n0.058786 0.752928 0.711394 N\n0.058786 0.747072 0.211394 N\n0.289888 0.239273 0.165686 N\n0.289888 0.260727 0.665686 N\n0.710112 0.760727 0.834314 N\n0.710112 0.739273 0.334314 N\n0.711544 0.269211 0.052746 N\n0.711544 0.230789 0.552746 N\n0.288456 0.730789 0.947254 N\n0.288456 0.769211 0.447254 N\n0.238843 0.605166 0.125647 N\n0.238843 0.894834 0.625647 N\n0.761157 0.394834 0.874353 N\n0.761157 0.105166 0.374353 N\n0.221176 0.030945 0.284895 N\n0.221176 0.469055 0.784895 N\n0.778824 0.969055 0.715105 N\n0.778824 0.530945 0.215105 N\n0.565126 0.553342 0.930998 N\n0.565126 0.946658 0.430998 N\n0.434874 0.446658 0.069002 N\n0.434874 0.053342 0.569002 N\n0.533180 0.023821 0.773834 N\n0.533180 0.476179 0.273834 N\n0.466820 0.976179 0.226166 N\n0.466820 0.523821 0.726166 N\n0.403038 0.270756 0.422306 Cl\n0.403038 0.229244 0.922306 Cl\n0.596962 0.729244 0.577694 Cl\n0.596962 0.770756 0.077694 Cl\n0.003871 0.426900 0.150917 Cl\n0.003871 0.073100 0.650917 Cl\n0.996129 0.573100 0.849083 Cl\n0.996129 0.926900 0.349083 Cl\n0.380378 0.776578 0.809246 Cl\n0.380378 0.723422 0.309246 Cl\n0.619622 0.223422 0.190754 Cl\n0.619622 0.276578 0.690754 Cl\n0.952949 0.870342 0.091225 O\n0.952949 0.629658 0.591225 O\n0.047051 0.129658 0.908775 O\n0.047051 0.370342 0.408775 O\n0.821030 0.867437 0.959754 O\n0.821030 0.632563 0.459754 O\n0.178970 0.132563 0.040246 O\n0.178970 0.367437 0.540246 O\n0.814980 0.059640 0.033564 O\n0.814980 0.440360 0.533564 O\n0.185020 0.940360 0.966436 O\n0.185020 0.559640 0.466436 O\n",
"nsites": 256,
"nelements": 5,
"elements": [
"Be",
"H",
"N",
"Cl",
"O"
],
"chemical_system": "Be-Cl-H-N-O",
"density": 1.046663404806189,
"density_atomic": 0.09940552928453439,
"volume": 2575.3094605757383,
"volume_molar": 6.05815471568233,
"formula_full": "Be12 H168 N52 Cl12 O12",
"formula_reduced": "Be3H42N13(ClO)3",
"formula_anonymous": "A3B3C3D13E42",
"energy": -1329.55627234,
"energy_per_atom": -5.193579188828125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1295.17227234,
"band_gap": 4.2986,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.1013989,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:02.403000Z",
"spacegroup": 14
},
{
"id": "mp-6902",
"created_at": "2022-09-04T14:47:18.171459Z",
"structure_string": "K16 C32 S32 N16 O64 F96\n1.0\n13.017019 0.000000 0.000000\n0.000000 13.733279 0.000000\n0.000000 0.000000 22.726114\nC N O F S K\n32 16 64 96 32 16\ndirect\n0.855337 0.714586 0.577472 C\n0.355337 0.785414 0.922528 C\n0.644663 0.714586 0.422528 C\n0.144663 0.785414 0.077472 C\n0.144663 0.285414 0.422528 C\n0.644663 0.214586 0.077472 C\n0.355337 0.285414 0.577472 C\n0.855337 0.214586 0.922528 C\n0.122366 0.567944 0.582499 C\n0.622366 0.932056 0.917501 C\n0.377634 0.567944 0.417500 C\n0.877634 0.932056 0.082500 C\n0.877634 0.432056 0.417500 C\n0.377634 0.067944 0.082500 C\n0.622366 0.432056 0.582499 C\n0.122366 0.067944 0.917501 C\n0.143652 0.499674 0.918177 C\n0.643652 1.000326 0.581823 C\n0.356348 0.499674 0.081823 C\n0.856348 1.000326 0.418177 C\n0.856348 0.500326 0.081823 C\n0.356348 -0.000326 0.418177 C\n0.643652 0.500326 0.918177 C\n0.143652 -0.000326 0.581823 C\n0.927252 0.719338 0.910835 C\n0.427252 0.780662 0.589165 C\n0.572748 0.719338 0.089165 C\n0.072748 0.780662 0.410835 C\n0.072748 0.280662 0.089165 C\n0.572748 0.219338 0.410835 C\n0.427252 0.280662 0.910835 C\n0.927252 0.219338 0.589165 C\n0.011256 0.689401 0.657349 N\n0.511256 0.810599 0.842651 N\n0.488744 0.689401 0.342651 N\n0.988744 0.810599 0.157349 N\n0.988744 0.310599 0.342651 N\n0.488744 0.189401 0.157349 N\n0.511256 0.310599 0.657349 N\n0.011256 0.189401 0.842651 N\n0.078132 0.638237 0.839585 N\n0.578132 0.861763 0.660415 N\n0.421868 0.638237 0.160415 N\n0.921868 0.861763 0.339585 N\n0.921868 0.361763 0.160415 N\n0.421868 0.138237 0.339585 N\n0.578132 0.361763 0.839585 N\n0.078132 0.138237 0.660415 N\n0.841150 0.592699 0.668239 O\n0.341150 0.907301 0.831761 O\n0.658850 0.592699 0.331761 O\n0.158850 0.907301 0.168239 O\n0.158850 0.407301 0.331761 O\n0.658850 0.092699 0.168239 O\n0.341150 0.407301 0.668239 O\n0.841150 0.092699 0.831761 O\n0.849344 0.768962 0.688303 O\n0.349344 0.731038 0.811697 O\n0.650656 0.768962 0.311698 O\n0.150656 0.731038 0.188303 O\n0.150656 0.231038 0.311698 O\n0.650656 0.268962 0.188303 O\n0.349344 0.231038 0.688303 O\n0.849344 0.268962 0.811697 O\n0.185425 0.641484 0.684180 O\n0.685425 0.858516 0.815820 O\n0.314575 0.641484 0.315820 O\n0.814575 0.858516 0.184180 O\n0.814575 0.358516 0.315820 O\n0.314575 0.141484 0.184180 O\n0.685425 0.358516 0.684180 O\n0.185425 0.141484 0.815820 O\n0.052172 0.511755 0.686898 O\n0.552172 0.988245 0.813102 O\n0.447828 0.511755 0.313102 O\n0.947828 0.988245 0.186898 O\n0.947828 0.488245 0.313102 O\n0.447828 0.011755 0.186898 O\n0.552172 0.488245 0.686898 O\n0.052172 0.011755 0.813102 O\n0.198566 0.509633 0.807362 O\n0.698566 0.990367 0.692638 O\n0.301434 0.509633 0.192638 O\n0.801434 0.990367 0.307362 O\n0.801434 0.490367 0.192638 O\n0.301434 0.009633 0.307362 O\n0.698566 0.490367 0.807362 O\n0.198566 0.009633 0.692638 O\n0.020612 0.458295 0.828369 O\n0.520612 0.041705 0.671631 O\n0.479388 0.458295 0.171631 O\n0.979388 0.041705 0.328369 O\n0.979388 0.541705 0.171631 O\n0.479388 0.958295 0.328369 O\n0.520612 0.541705 0.828369 O\n0.020612 0.958295 0.671631 O\n0.886670 0.630586 0.809410 O\n0.386670 0.869414 0.690590 O\n0.613330 0.630586 0.190590 O\n0.113330 0.869414 0.309410 O\n0.113330 0.369414 0.190590 O\n0.613330 0.130586 0.309410 O\n0.386670 0.369414 0.809410 O\n0.886670 0.130586 0.690590 O\n0.987417 0.784472 0.807841 O\n0.487417 0.715528 0.692159 O\n0.512583 0.784472 0.192159 O\n0.012583 0.715528 0.307841 O\n0.012583 0.215528 0.192159 O\n0.512583 0.284472 0.307841 O\n0.487417 0.215528 0.807841 O\n0.987417 0.284472 0.692159 O\n0.884635 0.641623 0.541462 F\n0.384635 0.858377 0.958538 F\n0.615365 0.641623 0.458538 F\n0.115365 0.858377 0.041462 F\n0.115365 0.358377 0.458538 F\n0.615365 0.141623 0.041462 F\n0.384635 0.358377 0.541462 F\n0.884635 0.141623 0.958538 F\n0.752161 0.724705 0.574146 F\n0.252161 0.775295 0.925854 F\n0.747839 0.724705 0.425854 F\n0.247839 0.775295 0.074146 F\n0.247839 0.275295 0.425854 F\n0.747839 0.224705 0.074146 F\n0.252161 0.275295 0.574146 F\n0.752161 0.224705 0.925854 F\n0.900631 0.797973 0.560170 F\n0.400631 0.702027 0.939830 F\n0.599369 0.797973 0.439830 F\n0.099369 0.702027 0.060170 F\n0.099369 0.202027 0.439830 F\n0.599369 0.297973 0.060170 F\n0.400631 0.202027 0.560170 F\n0.900631 0.297973 0.939830 F\n0.209675 0.514956 0.582040 F\n0.709675 0.985044 0.917960 F\n0.290325 0.514956 0.417960 F\n0.790325 0.985044 0.082040 F\n0.790325 0.485044 0.417960 F\n0.290325 0.014956 0.082040 F\n0.709675 0.485044 0.582040 F\n0.209675 0.014956 0.917960 F\n0.045921 0.514177 0.559159 F\n0.545921 0.985823 0.940841 F\n0.454079 0.514177 0.440841 F\n0.954079 0.985823 0.059159 F\n0.954079 0.485823 0.440841 F\n0.454079 0.014177 0.059159 F\n0.545921 0.485823 0.559159 F\n0.045921 0.014177 0.940841 F\n0.136218 0.648800 0.549694 F\n0.636218 0.851200 0.950306 F\n0.363782 0.648800 0.450306 F\n0.863782 0.851200 0.049694 F\n0.863782 0.351200 0.450306 F\n0.363782 0.148800 0.049694 F\n0.636218 0.351200 0.549694 F\n0.136218 0.148800 0.950306 F\n0.168912 0.404206 0.921720 F\n0.668912 0.095794 0.578280 F\n0.331088 0.404206 0.078280 F\n0.831088 0.095794 0.421720 F\n0.831088 0.595794 0.078280 F\n0.331088 0.904206 0.421720 F\n0.668912 0.595794 0.921720 F\n0.168912 0.904206 0.578280 F\n0.225672 0.553955 0.933371 F\n0.725672 0.946045 0.566629 F\n0.274328 0.553955 0.066629 F\n0.774328 0.946045 0.433371 F\n0.774328 0.446045 0.066629 F\n0.274328 0.053955 0.433371 F\n0.725672 0.446045 0.933371 F\n0.225672 0.053955 0.566629 F\n0.066045 0.517992 0.955649 F\n0.566045 0.982008 0.544351 F\n0.433955 0.517992 0.044351 F\n0.933955 0.982008 0.455649 F\n0.933955 0.482008 0.044351 F\n0.433955 0.017992 0.455649 F\n0.566045 0.482008 0.955649 F\n0.066045 0.017992 0.544351 F\n0.902389 0.637969 0.940715 F\n0.402389 0.862031 0.559285 F\n0.597611 0.637969 0.059285 F\n0.097611 0.862031 0.440715 F\n0.097611 0.362031 0.059285 F\n0.597611 0.137969 0.440715 F\n0.402389 0.362031 0.940715 F\n0.902389 0.137969 0.559285 F\n0.843485 0.777382 0.907665 F\n0.343485 0.722618 0.592335 F\n0.656515 0.777382 0.092335 F\n0.156515 0.722618 0.407665 F\n0.156515 0.222618 0.092335 F\n0.656515 0.277382 0.407665 F\n0.343485 0.222618 0.907665 F\n0.843485 0.277382 0.592335 F\n0.002711 0.766950 0.939499 F\n0.502711 0.733050 0.560501 F\n0.497289 0.766950 0.060501 F\n0.997289 0.733050 0.439499 F\n0.997289 0.233050 0.060501 F\n0.497289 0.266950 0.439499 F\n0.502711 0.233050 0.939499 F\n0.002711 0.266950 0.560501 F\n0.889409 0.686001 0.656121 S\n0.389409 0.813999 0.843879 S\n0.610591 0.686001 0.343879 S\n0.110591 0.813999 0.156121 S\n0.110591 0.313999 0.343879 S\n0.610591 0.186001 0.156121 S\n0.389409 0.313999 0.656121 S\n0.889409 0.186001 0.843879 S\n0.090245 0.601292 0.661107 S\n0.590245 0.898708 0.838893 S\n0.409755 0.601292 0.338893 S\n0.909755 0.898708 0.161107 S\n0.909755 0.398708 0.338893 S\n0.409755 0.101292 0.161107 S\n0.590245 0.398708 0.661107 S\n0.090245 0.101292 0.838893 S\n0.104258 0.525328 0.840093 S\n0.604258 0.974672 0.659907 S\n0.395742 0.525328 0.159907 S\n0.895742 0.974672 0.340093 S\n0.895742 0.474672 0.159907 S\n0.395742 0.025328 0.340093 S\n0.604258 0.474672 0.840093 S\n0.104258 0.025328 0.659907 S\n0.969135 0.689123 0.833623 S\n0.469135 0.810877 0.666377 S\n0.530865 0.689123 0.166377 S\n0.030865 0.810877 0.333623 S\n0.030865 0.310877 0.166377 S\n0.530865 0.189123 0.333623 S\n0.469135 0.310877 0.833623 S\n0.969135 0.189123 0.666377 S\n0.869870 0.436321 0.743755 K\n0.369870 0.063679 0.756245 K\n0.630130 0.436321 0.256245 K\n0.130130 0.063679 0.243755 K\n0.130130 0.563679 0.256245 K\n0.630130 0.936321 0.243755 K\n0.369870 0.563679 0.743755 K\n0.869870 0.936321 0.756245 K\n0.173741 0.821271 0.747882 K\n0.673741 0.678729 0.752118 K\n0.326259 0.821271 0.252118 K\n0.826259 0.678729 0.247882 K\n0.826259 0.178729 0.252118 K\n0.326259 0.321271 0.247882 K\n0.673741 0.178729 0.747882 K\n0.173741 0.321271 0.752118 K\n",
"nsites": 256,
"nelements": 6,
"elements": [
"C",
"N",
"O",
"F",
"S",
"K"
],
"chemical_system": "C-F-K-N-O-S",
"density": 2.0877641284768518,
"density_atomic": 0.06301283256868898,
"volume": 4062.664532989209,
"volume_molar": 9.557006905594017,
"formula_full": "K16 C32 S32 N16 O64 F96",
"formula_reduced": "KC2S2N(O2F3)2",
"formula_anonymous": "ABC2D2E4F6",
"energy": -1507.41785325,
"energy_per_atom": -5.8883509892578125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1413.32185325,
"band_gap": 6.3437,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.002482,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:00.765000Z",
"spacegroup": 60
},
{
"id": "mp-1197451",
"created_at": "2022-09-04T14:41:36.981547Z",
"structure_string": "Ni8 P16 H168 C56 Cl8\n1.0\n12.259356 0.000000 0.000000\n0.000000 19.969185 0.000000\n-0.009033 0.000000 12.231582\nNi P H C Cl\n8 16 168 56 8\ndirect\n0.213972 0.625231 0.454970 Ni\n0.786028 0.125231 0.045030 Ni\n0.786028 0.374769 0.545030 Ni\n0.213972 0.874769 0.954970 Ni\n0.713512 0.625311 0.046337 Ni\n0.286488 0.125311 0.453663 Ni\n0.286488 0.374689 0.953663 Ni\n0.713512 0.874689 0.546337 Ni\n0.177810 0.709742 0.563274 P\n0.822190 0.209742 0.936726 P\n0.822190 0.290258 0.436726 P\n0.177810 0.790258 0.063274 P\n0.239003 0.535745 0.353007 P\n0.760997 0.035745 0.146993 P\n0.760997 0.464255 0.646993 P\n0.239003 0.964255 0.853007 P\n0.677613 0.709464 0.937088 P\n0.322387 0.209464 0.562912 P\n0.322387 0.290536 0.062912 P\n0.677613 0.790536 0.437088 P\n0.739023 0.535652 0.146873 P\n0.260977 0.035652 0.353127 P\n0.260977 0.464348 0.853127 P\n0.739023 0.964348 0.646873 P\n0.384480 0.570601 0.535118 H\n0.615520 0.070601 0.964882 H\n0.615520 0.429399 0.464882 H\n0.384480 0.929399 0.035118 H\n0.415225 0.632562 0.434651 H\n0.584775 0.132562 0.065349 H\n0.584775 0.367438 0.565349 H\n0.415225 0.867438 0.934651 H\n0.383269 0.656645 0.571122 H\n0.616731 0.156645 0.928878 H\n0.616731 0.343355 0.428878 H\n0.383269 0.843355 0.071122 H\n0.232789 0.778936 0.715948 H\n0.767211 0.278936 0.784052 H\n0.767211 0.221064 0.284052 H\n0.232789 0.721064 0.215948 H\n0.277026 0.694568 0.734607 H\n0.722974 0.194568 0.765393 H\n0.722974 0.305432 0.265393 H\n0.277026 0.805432 0.234607 H\n0.349727 0.748897 0.644560 H\n0.650273 0.248897 0.855440 H\n0.650273 0.251103 0.355440 H\n0.349727 0.751103 0.144560 H\n0.245578 0.803200 0.457991 H\n0.754422 0.303200 0.042009 H\n0.754422 0.196800 0.542009 H\n0.245578 0.696800 0.957991 H\n0.106425 0.784416 0.424276 H\n0.893575 0.284416 0.075724 H\n0.893575 0.215584 0.575724 H\n0.106425 0.715584 0.924276 H\n0.138276 0.828009 0.548731 H\n0.861724 0.328009 0.951269 H\n0.861724 0.171991 0.451269 H\n0.138276 0.671991 0.048731 H\n0.982096 0.695734 0.578250 H\n0.017904 0.195734 0.921750 H\n0.017904 0.304266 0.421750 H\n0.982096 0.804266 0.078250 H\n0.051348 0.663857 0.695550 H\n0.948652 0.163857 0.804450 H\n0.948652 0.336143 0.304450 H\n0.051348 0.836143 0.195550 H\n0.033497 0.752336 0.680974 H\n0.966503 0.252336 0.819026 H\n0.966503 0.247664 0.319026 H\n0.033497 0.747664 0.180974 H\n0.157263 0.576014 0.185973 H\n0.842737 0.076014 0.314027 H\n0.842737 0.423986 0.814027 H\n0.157263 0.923986 0.685973 H\n0.303639 0.577364 0.178284 H\n0.696361 0.077364 0.321716 H\n0.696361 0.422636 0.821716 H\n0.303639 0.922636 0.678284 H\n0.231949 0.499869 0.162914 H\n0.768051 0.999869 0.337086 H\n0.768051 0.500131 0.837086 H\n0.231949 0.000131 0.662914 H\n0.434974 0.516061 0.338726 H\n0.565026 0.016061 0.161274 H\n0.565026 0.483939 0.661274 H\n0.434974 0.983939 0.838726 H\n0.376262 0.467878 0.446417 H\n0.623738 0.967878 0.053583 H\n0.623738 0.532122 0.553583 H\n0.376262 0.032122 0.946417 H\n0.357946 0.442686 0.307506 H\n0.642054 0.942686 0.192494 H\n0.642054 0.557314 0.692494 H\n0.357946 0.057314 0.807506 H\n0.148562 0.430383 0.314281 H\n0.851438 0.930383 0.185719 H\n0.851438 0.569617 0.685719 H\n0.148562 0.069617 0.814281 H\n0.138887 0.451395 0.456484 H\n0.861113 0.951395 0.043516 H\n0.861113 0.548605 0.543516 H\n0.138887 0.048605 0.956484 H\n0.054186 0.493158 0.359926 H\n0.945814 0.993158 0.140074 H\n0.945814 0.506842 0.640074 H\n0.054186 0.006842 0.859926 H\n0.892496 0.673037 0.971379 H\n0.107504 0.173037 0.528621 H\n0.107504 0.326963 0.028621 H\n0.892496 0.826963 0.471379 H\n0.917939 0.604909 0.060627 H\n0.082061 0.104909 0.439373 H\n0.082061 0.395091 0.939373 H\n0.917939 0.895091 0.560627 H\n0.870111 0.589569 0.925198 H\n0.129889 0.089569 0.574802 H\n0.129889 0.410431 0.074802 H\n0.870111 0.910431 0.425198 H\n0.844420 0.756941 0.858457 H\n0.155580 0.256941 0.641543 H\n0.155580 0.243059 0.141543 H\n0.844420 0.743059 0.358457 H\n0.791939 0.690928 0.775776 H\n0.208061 0.190928 0.724224 H\n0.208061 0.309072 0.224224 H\n0.791939 0.809072 0.275776 H\n0.727689 0.771368 0.774727 H\n0.272311 0.271368 0.725273 H\n0.272311 0.228632 0.225273 H\n0.727689 0.728632 0.274727 H\n0.634998 0.827443 0.951394 H\n0.365002 0.327443 0.548606 H\n0.365002 0.172557 0.048606 H\n0.634998 0.672557 0.451394 H\n0.608988 0.784118 0.077362 H\n0.391012 0.284118 0.422638 H\n0.391012 0.215882 0.922638 H\n0.608988 0.715882 0.577362 H\n0.746250 0.804192 0.038582 H\n0.253750 0.304192 0.461418 H\n0.253750 0.195808 0.961418 H\n0.746250 0.695808 0.538582 H\n0.534799 0.751712 0.817485 H\n0.465201 0.251712 0.682515 H\n0.465201 0.248288 0.182515 H\n0.534799 0.748288 0.317485 H\n0.549808 0.662822 0.806126 H\n0.450192 0.162822 0.693874 H\n0.450192 0.337178 0.193874 H\n0.549808 0.837178 0.306126 H\n0.481512 0.697131 0.922009 H\n0.518488 0.197131 0.577991 H\n0.518488 0.302869 0.077991 H\n0.481512 0.802869 0.422009 H\n0.739457 0.500645 0.337073 H\n0.260543 0.000645 0.162927 H\n0.260543 0.499355 0.662927 H\n0.739457 0.999355 0.837073 H\n0.801643 0.581150 0.319692 H\n0.198357 0.081150 0.180308 H\n0.198357 0.418850 0.680308 H\n0.801643 0.918850 0.819692 H\n0.655790 0.573373 0.314524 H\n0.344210 0.073373 0.185476 H\n0.344210 0.426627 0.685476 H\n0.655790 0.926627 0.814524 H\n0.857918 0.443506 0.195631 H\n0.142082 0.943506 0.304369 H\n0.142082 0.556494 0.804369 H\n0.857918 0.056494 0.695631 H\n0.875188 0.465849 0.055075 H\n0.124812 0.965849 0.444925 H\n0.124812 0.534151 0.944925 H\n0.875188 0.034151 0.555075 H\n0.935468 0.515629 0.160000 H\n0.064532 0.015629 0.340000 H\n0.064532 0.484371 0.840000 H\n0.935468 0.984371 0.660000 H\n0.553998 0.494241 0.131777 H\n0.446002 0.994241 0.368223 H\n0.446002 0.505759 0.868223 H\n0.553998 0.005759 0.631777 H\n0.644389 0.447226 0.047618 H\n0.355611 0.947226 0.452382 H\n0.355611 0.552774 0.952382 H\n0.644389 0.052774 0.547618 H\n0.642947 0.433221 0.192446 H\n0.357053 0.933221 0.307554 H\n0.357053 0.566779 0.807554 H\n0.642947 0.066779 0.692446 H\n0.363411 0.620952 0.505601 C\n0.636589 0.120952 0.994399 C\n0.636589 0.379048 0.494399 C\n0.363411 0.879048 0.005601 C\n0.268644 0.735145 0.674885 C\n0.731356 0.235145 0.825115 C\n0.731356 0.264855 0.325115 C\n0.268644 0.764855 0.174885 C\n0.165467 0.789412 0.490997 C\n0.834533 0.289412 0.009003 C\n0.834533 0.210588 0.509003 C\n0.165467 0.710588 0.990997 C\n0.048024 0.705124 0.636678 C\n0.951976 0.205124 0.863322 C\n0.951976 0.294876 0.363322 C\n0.048024 0.794876 0.136678 C\n0.232268 0.548568 0.205072 C\n0.767732 0.048568 0.294928 C\n0.767732 0.451432 0.794928 C\n0.232268 0.951432 0.705072 C\n0.364161 0.485960 0.362674 C\n0.635839 0.985960 0.137326 C\n0.635839 0.514040 0.637326 C\n0.364161 0.014040 0.862674 C\n0.135016 0.471249 0.373027 C\n0.864984 0.971249 0.126973 C\n0.864984 0.528751 0.626973 C\n0.135016 0.028751 0.873027 C\n0.863187 0.623235 0.996155 C\n0.136813 0.123235 0.503845 C\n0.136813 0.376765 0.003845 C\n0.863187 0.876765 0.496155 C\n0.769626 0.734190 0.826122 C\n0.230374 0.234190 0.673878 C\n0.230374 0.265810 0.173878 C\n0.769626 0.765810 0.326122 C\n0.665335 0.789360 0.008640 C\n0.334665 0.289360 0.491360 C\n0.334665 0.210640 0.991360 C\n0.665335 0.710640 0.508640 C\n0.547770 0.704897 0.863457 C\n0.452230 0.204897 0.636543 C\n0.452230 0.295103 0.136543 C\n0.547770 0.795103 0.363457 C\n0.733354 0.549144 0.294585 C\n0.266646 0.049144 0.205415 C\n0.266646 0.450856 0.705415 C\n0.733354 0.950856 0.794585 C\n0.863975 0.485524 0.137972 C\n0.136025 0.985524 0.362028 C\n0.136025 0.514476 0.862028 C\n0.863975 0.014476 0.637972 C\n0.634840 0.471158 0.127718 C\n0.365160 0.971158 0.372282 C\n0.365160 0.528842 0.872282 C\n0.634840 0.028842 0.627718 C\n0.048162 0.637031 0.378253 Cl\n0.951838 0.137031 0.121747 Cl\n0.951838 0.362969 0.621747 Cl\n0.048162 0.862969 0.878253 Cl\n0.547279 0.636712 0.121841 Cl\n0.452721 0.136712 0.378159 Cl\n0.452721 0.363288 0.878159 Cl\n0.547279 0.863288 0.621841 Cl\n",
"nsites": 256,
"nelements": 5,
"elements": [
"Ni",
"P",
"H",
"C",
"Cl"
],
"chemical_system": "C-Cl-H-Ni-P",
"density": 1.1593831150213252,
"density_atomic": 0.08549275983992455,
"volume": 2994.4056137540865,
"volume_molar": 7.044035976000508,
"formula_full": "Ni8 P16 H168 C56 Cl8",
"formula_reduced": "NiP2H21C7Cl",
"formula_anonymous": "ABC2D7E21",
"energy": -1294.01987425,
"energy_per_atom": -5.054765133789062,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1289.10787425,
"band_gap": 2.1377,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.2470987,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:28.807000Z",
"spacegroup": 14
},
{
"id": "mp-1195518",
"created_at": "2022-09-04T14:45:24.063766Z",
"structure_string": "Na48 Tm16 Si48 O144\n1.0\n0.000000 0.000000 -15.131681\n0.000000 -15.223111 0.000000\n-15.312442 0.000000 0.000000\nNa Tm Si O\n48 16 48 144\ndirect\n0.890108 0.131116 0.152611 Na\n0.390108 0.868884 0.347389 Na\n0.109892 0.368884 0.652611 Na\n0.609892 0.631116 0.847389 Na\n0.127378 0.331518 0.117304 Na\n0.627378 0.668482 0.382696 Na\n0.872622 0.168482 0.617304 Na\n0.372622 0.831518 0.882696 Na\n0.138132 0.407981 0.392654 Na\n0.638132 0.592019 0.107346 Na\n0.861868 0.092019 0.892654 Na\n0.361868 0.907981 0.607346 Na\n0.496832 0.053059 0.447532 Na\n0.996832 0.946941 0.052468 Na\n0.503168 0.446941 0.947532 Na\n0.003168 0.553059 0.552468 Na\n0.397883 0.377053 0.161868 Na\n0.897883 0.622947 0.338132 Na\n0.602117 0.122947 0.661868 Na\n0.102117 0.877053 0.838132 Na\n0.347872 0.098467 0.120511 Na\n0.847872 0.901533 0.379489 Na\n0.652128 0.401533 0.620511 Na\n0.152128 0.598467 0.879489 Na\n0.852929 0.380738 0.149604 Na\n0.352929 0.619262 0.350396 Na\n0.147071 0.119262 0.649604 Na\n0.647071 0.880738 0.850396 Na\n0.995656 0.492690 0.004121 Na\n0.495656 0.507310 0.495879 Na\n0.004345 0.007310 0.504121 Na\n0.504344 0.992690 0.995879 Na\n0.629316 0.156023 0.098043 Na\n0.129316 0.843977 0.401957 Na\n0.370684 0.343977 0.598043 Na\n0.870684 0.656023 0.901957 Na\n0.701538 0.252083 0.294764 Na\n0.201538 0.747917 0.205236 Na\n0.298462 0.247917 0.794764 Na\n0.798462 0.752083 0.705236 Na\n0.879566 0.370960 0.411110 Na\n0.379566 0.629040 0.088890 Na\n0.120434 0.129040 0.911110 Na\n0.620434 0.870960 0.588890 Na\n0.249254 0.208470 0.289756 Na\n0.749254 0.791530 0.210244 Na\n0.750746 0.291530 0.789756 Na\n0.250746 0.708470 0.710244 Na\n0.866734 0.124986 0.377950 Tm\n0.366734 0.875014 0.122050 Tm\n0.133266 0.375014 0.877950 Tm\n0.633266 0.624986 0.622050 Tm\n0.613697 0.370175 0.128743 Tm\n0.113697 0.629825 0.371257 Tm\n0.386303 0.129825 0.628743 Tm\n0.886303 0.870175 0.871257 Tm\n0.359095 0.387122 0.379305 Tm\n0.859095 0.612878 0.120695 Tm\n0.640905 0.112878 0.879305 Tm\n0.140905 0.887122 0.620695 Tm\n0.120530 0.115336 0.133987 Tm\n0.620530 0.884664 0.366013 Tm\n0.879470 0.384664 0.633987 Tm\n0.379470 0.615336 0.866013 Tm\n0.255775 0.032332 0.467237 Si\n0.755775 0.967668 0.032763 Si\n0.744225 0.467668 0.967237 Si\n0.244225 0.532332 0.532763 Si\n0.523262 0.253631 0.477517 Si\n0.023262 0.746369 0.022483 Si\n0.476738 0.246369 0.977517 Si\n0.976738 0.753631 0.522483 Si\n0.511524 0.027541 0.229059 Si\n0.011524 0.972459 0.270941 Si\n0.488476 0.472459 0.729059 Si\n0.988476 0.527541 0.770941 Si\n0.277008 0.468394 0.022028 Si\n0.777008 0.531606 0.477972 Si\n0.722992 0.031606 0.522028 Si\n0.222992 0.968394 0.977972 Si\n0.225165 0.226266 0.494207 Si\n0.725165 0.773734 0.005793 Si\n0.774835 0.273734 0.994207 Si\n0.274835 0.726266 0.505793 Si\n0.721136 0.025232 0.224673 Si\n0.221136 0.974768 0.275327 Si\n0.278864 0.474768 0.724673 Si\n0.778864 0.525232 0.775327 Si\n0.722265 0.496982 0.283785 Si\n0.222265 0.503018 0.216215 Si\n0.277735 0.003018 0.783785 Si\n0.777735 0.996982 0.716215 Si\n0.491497 0.224881 0.279270 Si\n0.991497 0.775119 0.220730 Si\n0.508503 0.275119 0.779270 Si\n0.008503 0.724881 0.720730 Si\n0.021678 0.249484 0.488892 Si\n0.521678 0.750516 0.011108 Si\n0.978322 0.250516 0.988892 Si\n0.478322 0.749484 0.511108 Si\n0.021917 0.472419 0.230071 Si\n0.521917 0.527581 0.269929 Si\n0.978083 0.027581 0.730071 Si\n0.478083 0.972419 0.769929 Si\n0.276749 0.259392 0.012694 Si\n0.776749 0.740608 0.487306 Si\n0.723251 0.240608 0.512694 Si\n0.223251 0.759392 0.987306 Si\n0.015314 0.266730 0.282713 Si\n0.515314 0.733270 0.217287 Si\n0.984686 0.233270 0.782713 Si\n0.484686 0.766730 0.717287 Si\n0.958596 0.014784 0.352256 O\n0.458596 0.985216 0.147744 O\n0.041404 0.485216 0.852256 O\n0.541404 0.514784 0.647744 O\n0.226463 0.207218 0.090396 O\n0.726463 0.792782 0.409604 O\n0.773537 0.292782 0.590396 O\n0.273537 0.707218 0.909604 O\n0.779587 0.237793 0.422737 O\n0.279587 0.762207 0.077263 O\n0.220413 0.262207 0.922737 O\n0.720413 0.737793 0.577263 O\n0.458747 0.338674 0.476061 O\n0.958747 0.661326 0.023939 O\n0.541253 0.161326 0.976061 O\n0.041253 0.838674 0.523939 O\n0.039666 0.288012 0.387623 O\n0.539666 0.711988 0.112377 O\n0.960334 0.211988 0.887623 O\n0.460334 0.788012 0.612377 O\n0.266033 0.425422 0.274212 O\n0.766033 0.574578 0.225788 O\n0.733967 0.074578 0.774212 O\n0.233967 0.925422 0.725788 O\n0.463759 0.125453 0.243281 O\n0.963759 0.874547 0.256719 O\n0.536241 0.374547 0.743281 O\n0.036241 0.625453 0.756719 O\n0.401847 0.283574 0.283910 O\n0.901847 0.716426 0.216090 O\n0.598153 0.216426 0.783910 O\n0.098153 0.783574 0.716090 O\n0.021525 0.170410 0.043670 O\n0.521525 0.829590 0.456330 O\n0.978475 0.329590 0.543670 O\n0.478475 0.670410 0.956330 O\n0.778007 0.485498 0.377521 O\n0.278007 0.514502 0.122479 O\n0.221993 0.014502 0.877521 O\n0.721993 0.985498 0.622479 O\n0.716670 0.280084 0.082715 O\n0.216670 0.719916 0.417285 O\n0.283330 0.219916 0.582715 O\n0.783330 0.780084 0.917285 O\n0.121881 0.469211 0.184333 O\n0.621881 0.530789 0.315667 O\n0.878119 0.030789 0.684333 O\n0.378119 0.969211 0.815667 O\n0.878827 0.268551 0.032159 O\n0.378827 0.731449 0.467841 O\n0.121173 0.231449 0.532159 O\n0.621173 0.768551 0.967841 O\n0.615928 0.049333 0.201007 O\n0.115928 0.950667 0.298993 O\n0.384072 0.450667 0.701007 O\n0.884072 0.549333 0.798993 O\n0.325740 0.490690 0.477875 O\n0.825740 0.509310 0.022125 O\n0.674260 0.009310 0.977875 O\n0.174260 0.990690 0.522125 O\n0.532706 0.207545 0.378998 O\n0.032706 0.792455 0.121002 O\n0.467294 0.292455 0.878998 O\n0.967294 0.707545 0.621002 O\n0.816378 0.026016 0.472433 O\n0.316378 0.973984 0.027567 O\n0.183622 0.473984 0.972433 O\n0.683622 0.526016 0.527567 O\n0.226188 0.066989 0.223065 O\n0.726188 0.933011 0.276935 O\n0.773812 0.433011 0.723065 O\n0.273812 0.566989 0.776935 O\n0.994247 0.366864 0.242552 O\n0.494247 0.633136 0.257448 O\n0.005753 0.133136 0.742552 O\n0.505753 0.866864 0.757448 O\n0.375141 0.212163 0.002978 O\n0.875141 0.787837 0.497022 O\n0.624859 0.287837 0.502978 O\n0.124859 0.712163 0.997022 O\n0.232485 0.134937 0.435208 O\n0.732485 0.865063 0.064792 O\n0.767515 0.365063 0.935208 O\n0.267515 0.634937 0.564792 O\n0.962288 0.161434 0.487374 O\n0.462288 0.838566 0.012626 O\n0.037712 0.338566 0.987374 O\n0.537712 0.661434 0.512626 O\n0.011161 0.030071 0.181719 O\n0.511161 0.969929 0.318281 O\n0.988839 0.469929 0.681719 O\n0.488839 0.530071 0.818281 O\n0.651283 0.467014 0.021417 O\n0.151283 0.532986 0.478583 O\n0.348717 0.032986 0.521417 O\n0.848717 0.967014 0.978583 O\n0.527364 0.479459 0.175618 O\n0.027364 0.520541 0.324382 O\n0.472636 0.020541 0.675618 O\n0.972636 0.979459 0.824382 O\n0.296084 0.362470 0.047278 O\n0.796084 0.637530 0.452722 O\n0.703916 0.137530 0.547278 O\n0.203916 0.862470 0.952722 O\n0.717408 0.403683 0.232651 O\n0.217408 0.596317 0.267349 O\n0.282592 0.096317 0.732651 O\n0.782592 0.903683 0.767349 O\n0.769860 0.022639 0.126119 O\n0.269860 0.977361 0.373881 O\n0.230140 0.477361 0.626119 O\n0.730140 0.522639 0.873881 O\n0.140782 0.015723 0.027027 O\n0.640782 0.984277 0.472973 O\n0.859218 0.484277 0.527027 O\n0.359218 0.515723 0.972973 O\n0.247476 0.307033 0.429823 O\n0.747476 0.692967 0.070177 O\n0.752524 0.192967 0.929823 O\n0.252524 0.807033 0.570177 O\n0.505794 0.324439 0.044051 O\n0.005794 0.675561 0.455949 O\n0.494206 0.175561 0.544051 O\n0.994206 0.824439 0.955949 O\n0.569291 0.265307 0.218258 O\n0.069291 0.734693 0.281742 O\n0.430709 0.234693 0.718258 O\n0.930709 0.765307 0.781742 O\n0.767843 0.107477 0.272917 O\n0.267843 0.892523 0.227083 O\n0.232157 0.392523 0.772917 O\n0.732157 0.607477 0.727083 O\n0.923071 0.214432 0.278874 O\n0.423071 0.785568 0.221126 O\n0.076929 0.285568 0.778874 O\n0.576929 0.714432 0.721126 O\n0.451097 0.491010 0.338827 O\n0.951097 0.508990 0.161173 O\n0.548903 0.008990 0.838827 O\n0.048903 0.991010 0.661173 O\n0.098304 0.225526 0.230825 O\n0.598304 0.774474 0.269175 O\n0.901696 0.274474 0.730825 O\n0.401696 0.725526 0.769175 O\n",
"nsites": 256,
"nelements": 4,
"elements": [
"Na",
"Tm",
"Si",
"O"
],
"chemical_system": "Na-O-Si-Tm",
"density": 3.5112683597303413,
"density_atomic": 0.07257798681036122,
"volume": 3527.2403004081875,
"volume_molar": 8.297475618516716,
"formula_full": "Na48 Tm16 Si48 O144",
"formula_reduced": "Na3Tm(SiO3)3",
"formula_anonymous": "AB3C3D9",
"energy": -1908.61630587,
"energy_per_atom": -7.455532444804687,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1809.68830587,
"band_gap": 4.228,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 1e-07,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:08.582000Z",
"spacegroup": 19
},
{
"id": "mp-1204693",
"created_at": "2022-09-04T14:39:17.657759Z",
"structure_string": "Ba72 In32 S84 F72\n1.0\n-0.000000 -0.000000 12.888867\n22.461049 0.000000 -0.000000\n0.000000 22.461049 -0.000000\nBa In S F\n72 32 84 72\ndirect\n0.867703 0.055706 0.656172 Ba\n0.367703 0.055706 0.843828 Ba\n0.367703 0.444294 0.656172 Ba\n0.867703 0.444294 0.843828 Ba\n0.867703 0.656172 0.055706 Ba\n0.367703 0.843828 0.055706 Ba\n0.367703 0.656172 0.444294 Ba\n0.867703 0.843828 0.444294 Ba\n0.132297 0.944294 0.343828 Ba\n0.632297 0.944294 0.156172 Ba\n0.632297 0.555706 0.343828 Ba\n0.132297 0.555706 0.156172 Ba\n0.132297 0.343828 0.944294 Ba\n0.632297 0.156172 0.944294 Ba\n0.632297 0.343828 0.555706 Ba\n0.132297 0.156172 0.555706 Ba\n0.876044 0.053897 0.852654 Ba\n0.376044 0.053897 0.647346 Ba\n0.376044 0.446103 0.852654 Ba\n0.876044 0.446103 0.647346 Ba\n0.876044 0.852654 0.053897 Ba\n0.376044 0.647346 0.053897 Ba\n0.376044 0.852654 0.446103 Ba\n0.876044 0.647346 0.446103 Ba\n0.123956 0.946103 0.147346 Ba\n0.623956 0.946103 0.352654 Ba\n0.623956 0.553897 0.147346 Ba\n0.123956 0.553897 0.352654 Ba\n0.123956 0.147346 0.946103 Ba\n0.623956 0.352654 0.946103 Ba\n0.623956 0.147346 0.553897 Ba\n0.123956 0.352654 0.553897 Ba\n0.624072 0.750189 0.150519 Ba\n0.124072 0.750189 0.349481 Ba\n0.124072 0.749811 0.150519 Ba\n0.624072 0.749811 0.349481 Ba\n0.624072 0.150519 0.750189 Ba\n0.124072 0.349481 0.750189 Ba\n0.124072 0.150519 0.749811 Ba\n0.624072 0.349481 0.749811 Ba\n0.375928 0.249811 0.849481 Ba\n0.875928 0.249811 0.650519 Ba\n0.875928 0.250189 0.849481 Ba\n0.375928 0.250189 0.650519 Ba\n0.375928 0.849481 0.249811 Ba\n0.875928 0.650519 0.249811 Ba\n0.875928 0.849481 0.250189 Ba\n0.375928 0.650519 0.250189 Ba\n0.620233 0.540436 0.750345 Ba\n0.120233 0.540436 0.749655 Ba\n0.120233 0.959564 0.750345 Ba\n0.620233 0.959564 0.749655 Ba\n0.620233 0.750345 0.540436 Ba\n0.120233 0.749655 0.540436 Ba\n0.120233 0.750345 0.959564 Ba\n0.620233 0.749655 0.959564 Ba\n0.379767 0.459564 0.249655 Ba\n0.879767 0.459564 0.250345 Ba\n0.879767 0.040436 0.249655 Ba\n0.379767 0.040436 0.250345 Ba\n0.379767 0.249655 0.459564 Ba\n0.879767 0.250345 0.459564 Ba\n0.879767 0.249655 0.040436 Ba\n0.379767 0.250345 0.040436 Ba\n0.500000 0.500000 0.500000 Ba\n0.000000 0.500000 0.000000 Ba\n0.000000 -0.000000 0.500000 Ba\n0.500000 -0.000000 0.000000 Ba\n0.701341 0.750000 0.750000 Ba\n0.201341 0.750000 0.750000 Ba\n0.298660 0.250000 0.250000 Ba\n0.798659 0.250000 0.250000 Ba\n0.926591 0.662354 0.662354 In\n0.426591 0.662354 0.837646 In\n0.426591 0.837646 0.662354 In\n0.926591 0.837646 0.837646 In\n0.073409 0.337646 0.337646 In\n0.573409 0.337646 0.162354 In\n0.573409 0.162354 0.337646 In\n0.073409 0.162354 0.162354 In\n0.165784 0.575005 0.575005 In\n0.665784 0.575005 0.924995 In\n0.665784 0.924995 0.575005 In\n0.165784 0.924995 0.924995 In\n0.834216 0.424995 0.424995 In\n0.334216 0.424995 0.075005 In\n0.334216 0.075005 0.424995 In\n0.834216 0.075005 0.075005 In\n0.688455 0.581507 0.581507 In\n0.188455 0.581507 0.918493 In\n0.188455 0.918493 0.581507 In\n0.688455 0.918493 0.918493 In\n0.311545 0.418493 0.418493 In\n0.811545 0.418493 0.081507 In\n0.811545 0.081507 0.418493 In\n0.311545 0.081507 0.081507 In\n0.920441 0.659393 0.840607 In\n0.420441 0.659393 0.659393 In\n0.420441 0.840607 0.840607 In\n0.920441 0.840607 0.659393 In\n0.079559 0.340607 0.159393 In\n0.579559 0.340607 0.340607 In\n0.579559 0.159393 0.159393 In\n0.079559 0.159393 0.340607 In\n0.878873 0.583057 0.583057 S\n0.378873 0.583057 0.916943 S\n0.378873 0.916943 0.583057 S\n0.878873 0.916943 0.916943 S\n0.121127 0.416943 0.416943 S\n0.621127 0.416943 0.083057 S\n0.621127 0.083057 0.416943 S\n0.121127 0.083057 0.083057 S\n0.364072 0.580905 0.580905 S\n0.864072 0.580905 0.919095 S\n0.864072 0.919095 0.580905 S\n0.364072 0.919095 0.919095 S\n0.635928 0.419095 0.419095 S\n0.135928 0.419095 0.080905 S\n0.135928 0.080905 0.419095 S\n0.635928 0.080905 0.080905 S\n0.120823 0.654204 0.654204 S\n0.620823 0.654204 0.845796 S\n0.620823 0.845796 0.654204 S\n0.120823 0.845796 0.845796 S\n0.879177 0.345796 0.345796 S\n0.379177 0.345796 0.154204 S\n0.379177 0.154204 0.345796 S\n0.879177 0.154204 0.154204 S\n0.617030 0.655452 0.655452 S\n0.117030 0.655452 0.844548 S\n0.117030 0.844548 0.655452 S\n0.617030 0.844548 0.844548 S\n0.382970 0.344548 0.344548 S\n0.882970 0.344548 0.155452 S\n0.882970 0.155452 0.344548 S\n0.382970 0.155452 0.155452 S\n0.864105 0.599160 0.750685 S\n0.364105 0.599160 0.749315 S\n0.364105 0.900840 0.750685 S\n0.864105 0.900840 0.749315 S\n0.864105 0.750685 0.599160 S\n0.364105 0.749315 0.599160 S\n0.364105 0.750685 0.900840 S\n0.864105 0.749315 0.900840 S\n0.135895 0.400840 0.249315 S\n0.635895 0.400840 0.250685 S\n0.635895 0.099160 0.249315 S\n0.135895 0.099160 0.250685 S\n0.135895 0.249315 0.400840 S\n0.635895 0.250685 0.400840 S\n0.635895 0.249315 0.099160 S\n0.135895 0.250685 0.099160 S\n0.950686 0.750000 0.750000 S\n0.450686 0.750000 0.750000 S\n0.049314 0.250000 0.250000 S\n0.549314 0.250000 0.250000 S\n0.626638 0.615951 0.482434 S\n0.126638 0.615951 0.017566 S\n0.126638 0.884049 0.482434 S\n0.626638 0.884049 0.017566 S\n0.626638 0.482434 0.615951 S\n0.126638 0.017566 0.615951 S\n0.126638 0.482434 0.884049 S\n0.626638 0.017566 0.884049 S\n0.373362 0.384049 0.517566 S\n0.873362 0.384049 0.982434 S\n0.873362 0.115951 0.517566 S\n0.373362 0.115951 0.982434 S\n0.373362 0.517566 0.384049 S\n0.873362 0.982434 0.384049 S\n0.873362 0.517566 0.115951 S\n0.373362 0.982434 0.115951 S\n0.124815 0.620331 0.479982 S\n0.624815 0.620331 0.020018 S\n0.624815 0.879669 0.479982 S\n0.124815 0.879669 0.020018 S\n0.124815 0.479982 0.620331 S\n0.624815 0.020018 0.620331 S\n0.624815 0.479982 0.879669 S\n0.124815 0.020018 0.879669 S\n0.875185 0.379669 0.520018 S\n0.375185 0.379669 0.979982 S\n0.375185 0.120331 0.520018 S\n0.875185 0.120331 0.979982 S\n0.875185 0.520018 0.379669 S\n0.375185 0.979982 0.379669 S\n0.375185 0.520018 0.120331 S\n0.875185 0.979982 0.120331 S\n0.750000 0.250000 0.750000 F\n0.250000 0.250000 0.750000 F\n0.750000 0.750000 0.250000 F\n0.250000 0.750000 0.250000 F\n0.500000 0.652216 0.152216 F\n0.000000 0.652216 0.347784 F\n0.000000 0.847784 0.152216 F\n0.500000 0.847784 0.347784 F\n0.500000 0.152216 0.652216 F\n0.000000 0.347784 0.652216 F\n0.000000 0.152216 0.847784 F\n0.500000 0.347784 0.847784 F\n0.753622 0.051468 0.753558 F\n0.253622 0.051468 0.746442 F\n0.253622 0.448532 0.753558 F\n0.753622 0.448532 0.746442 F\n0.753622 0.753558 0.051468 F\n0.253622 0.746442 0.051468 F\n0.253622 0.753558 0.448532 F\n0.753622 0.746442 0.448532 F\n0.246378 0.948532 0.246442 F\n0.746378 0.948532 0.253558 F\n0.746378 0.551468 0.246442 F\n0.246378 0.551468 0.253558 F\n0.246378 0.246442 0.948532 F\n0.746378 0.253558 0.948532 F\n0.746378 0.246442 0.551468 F\n0.246378 0.253558 0.551468 F\n0.991165 0.052134 0.750525 F\n0.491165 0.052134 0.749475 F\n0.491165 0.447866 0.750525 F\n0.991165 0.447866 0.749475 F\n0.991165 0.750525 0.052134 F\n0.491165 0.749475 0.052134 F\n0.491165 0.750525 0.447866 F\n0.991165 0.749475 0.447866 F\n0.008835 0.947866 0.249475 F\n0.508835 0.947866 0.250525 F\n0.508835 0.552134 0.249475 F\n0.008835 0.552134 0.250525 F\n0.008835 0.249475 0.947866 F\n0.508835 0.250525 0.947866 F\n0.508835 0.249475 0.552134 F\n0.008835 0.250525 0.552134 F\n0.000000 0.151572 0.651572 F\n0.500000 0.151572 0.848428 F\n0.500000 0.348428 0.651572 F\n0.000000 0.348428 0.848428 F\n0.000000 0.651572 0.151572 F\n0.500000 0.848428 0.151572 F\n0.500000 0.651572 0.348428 F\n0.000000 0.848428 0.348428 F\n0.749993 0.653831 0.152586 F\n0.249993 0.653831 0.347414 F\n0.249993 0.846169 0.152586 F\n0.749993 0.846169 0.347414 F\n0.749993 0.152586 0.653831 F\n0.249993 0.347414 0.653831 F\n0.249993 0.152586 0.846169 F\n0.749993 0.347414 0.846169 F\n0.250007 0.346169 0.847414 F\n0.750007 0.346169 0.652586 F\n0.750007 0.153831 0.847414 F\n0.250007 0.153831 0.652586 F\n0.250007 0.847414 0.346169 F\n0.750007 0.652586 0.346169 F\n0.750007 0.847414 0.153831 F\n0.250007 0.652586 0.153831 F\n0.000000 0.250000 0.750000 F\n0.500000 0.250000 0.750000 F\n0.000000 0.750000 0.250000 F\n0.500000 0.750000 0.250000 F\n",
"nsites": 260,
"nelements": 4,
"elements": [
"Ba",
"In",
"S",
"F"
],
"chemical_system": "Ba-F-In-S",
"density": 4.500447797011929,
"density_atomic": 0.03998513210162641,
"volume": 6502.416931853138,
"volume_molar": 15.06095001685651,
"formula_full": "Ba72 In32 S84 F72",
"formula_reduced": "Ba18In8(S7F6)3",
"formula_anonymous": "A8B18C18D21",
"energy": -1405.9236205,
"energy_per_atom": -5.407398540384615,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1330.4076205,
"band_gap": 2.3067,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.001813,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:42.554000Z",
"spacegroup": 138
},
{
"id": "mp-4446",
"created_at": "2022-09-04T14:42:55.375045Z",
"structure_string": "Sr72 Ga48 O144\n1.0\n16.304775 0.000000 0.000000\n0.000000 16.304775 0.000000\n0.000000 0.000000 16.304775\nO Ga Sr\n144 48 72\ndirect\n0.279725 0.123205 0.005300 O\n0.005300 0.279725 0.123205 O\n0.123205 0.005300 0.279725 O\n0.376795 0.994700 0.779725 O\n0.505300 0.220275 0.876795 O\n0.876795 0.505300 0.220275 O\n0.494700 0.720275 0.623205 O\n0.994700 0.779725 0.376795 O\n0.623205 0.494700 0.720275 O\n0.779725 0.376795 0.994700 O\n0.720275 0.623205 0.494700 O\n0.220275 0.876795 0.505300 O\n0.720275 0.876795 0.994700 O\n0.994700 0.720275 0.876795 O\n0.876795 0.994700 0.720275 O\n0.623205 0.005300 0.220275 O\n0.494700 0.779725 0.123205 O\n0.123205 0.494700 0.779725 O\n0.505300 0.279725 0.376795 O\n0.005300 0.220275 0.623205 O\n0.376795 0.505300 0.279725 O\n0.220275 0.623205 0.005300 O\n0.279725 0.376795 0.505300 O\n0.779725 0.123205 0.494700 O\n0.481891 0.130421 0.251605 O\n0.251605 0.481891 0.130421 O\n0.130421 0.251605 0.481891 O\n0.369579 0.748395 0.981891 O\n0.751605 0.018109 0.869579 O\n0.869579 0.751605 0.018109 O\n0.248395 0.518109 0.630421 O\n0.748395 0.981891 0.369579 O\n0.630421 0.248395 0.518109 O\n0.981891 0.369579 0.748395 O\n0.518109 0.630421 0.248395 O\n0.018109 0.869579 0.751605 O\n0.518109 0.869579 0.748395 O\n0.748395 0.518109 0.869579 O\n0.869579 0.748395 0.518109 O\n0.630421 0.251605 0.018109 O\n0.248395 0.981891 0.130421 O\n0.130421 0.248395 0.981891 O\n0.751605 0.481891 0.369579 O\n0.251605 0.018109 0.630421 O\n0.369579 0.751605 0.481891 O\n0.018109 0.630421 0.251605 O\n0.481891 0.369579 0.751605 O\n0.981891 0.130421 0.248395 O\n0.266078 0.280485 0.103126 O\n0.103126 0.266078 0.280485 O\n0.280485 0.103126 0.266078 O\n0.219515 0.896874 0.766078 O\n0.603126 0.233922 0.719515 O\n0.719515 0.603126 0.233922 O\n0.396874 0.733922 0.780485 O\n0.896874 0.766078 0.219515 O\n0.780485 0.396874 0.733922 O\n0.766078 0.219515 0.896874 O\n0.733922 0.780485 0.396874 O\n0.233922 0.719515 0.603126 O\n0.733922 0.719515 0.896874 O\n0.896874 0.733922 0.719515 O\n0.719515 0.896874 0.733922 O\n0.780485 0.103126 0.233922 O\n0.396874 0.766078 0.280485 O\n0.280485 0.396874 0.766078 O\n0.603126 0.266078 0.219515 O\n0.103126 0.233922 0.780485 O\n0.219515 0.603126 0.266078 O\n0.233922 0.780485 0.103126 O\n0.266078 0.219515 0.603126 O\n0.766078 0.280485 0.396874 O\n0.236836 0.402375 0.287695 O\n0.287695 0.236836 0.402375 O\n0.402375 0.287695 0.236836 O\n0.097625 0.712305 0.736836 O\n0.787695 0.263164 0.597625 O\n0.597625 0.787695 0.263164 O\n0.212305 0.763164 0.902375 O\n0.712305 0.736836 0.097625 O\n0.902375 0.212305 0.763164 O\n0.736836 0.097625 0.712305 O\n0.763164 0.902375 0.212305 O\n0.263164 0.597625 0.787695 O\n0.763164 0.597625 0.712305 O\n0.712305 0.763164 0.597625 O\n0.597625 0.712305 0.763164 O\n0.902375 0.287695 0.263164 O\n0.212305 0.736836 0.402375 O\n0.402375 0.212305 0.736836 O\n0.787695 0.236836 0.097625 O\n0.287695 0.263164 0.902375 O\n0.097625 0.787695 0.236836 O\n0.263164 0.902375 0.287695 O\n0.236836 0.097625 0.787695 O\n0.736836 0.402375 0.212305 O\n0.349642 0.962038 0.986020 O\n0.986020 0.349642 0.962038 O\n0.962038 0.986020 0.349642 O\n0.537962 0.013980 0.849642 O\n0.486020 0.150358 0.037962 O\n0.037962 0.486020 0.150358 O\n0.513980 0.650358 0.462038 O\n0.013980 0.849642 0.537962 O\n0.462038 0.513980 0.650358 O\n0.849642 0.537962 0.013980 O\n0.650358 0.462038 0.513980 O\n0.150358 0.037962 0.486020 O\n0.650358 0.037962 0.013980 O\n0.013980 0.650358 0.037962 O\n0.037962 0.013980 0.650358 O\n0.462038 0.986020 0.150358 O\n0.513980 0.849642 0.962038 O\n0.962038 0.513980 0.849642 O\n0.486020 0.349642 0.537962 O\n0.986020 0.150358 0.462038 O\n0.537962 0.486020 0.349642 O\n0.150358 0.462038 0.986020 O\n0.349642 0.537962 0.486020 O\n0.849642 0.962038 0.513980 O\n0.150643 0.988853 0.975165 O\n0.975165 0.150643 0.988853 O\n0.988853 0.975165 0.150643 O\n0.511147 0.024835 0.650643 O\n0.475165 0.349357 0.011147 O\n0.011147 0.475165 0.349357 O\n0.524835 0.849357 0.488853 O\n0.024835 0.650643 0.511147 O\n0.488853 0.524835 0.849357 O\n0.650643 0.511147 0.024835 O\n0.849357 0.488853 0.524835 O\n0.349357 0.011147 0.475165 O\n0.849357 0.011147 0.024835 O\n0.024835 0.849357 0.011147 O\n0.011147 0.024835 0.849357 O\n0.488853 0.975165 0.349357 O\n0.524835 0.650643 0.988853 O\n0.988853 0.524835 0.650643 O\n0.475165 0.150643 0.511147 O\n0.975165 0.349357 0.488853 O\n0.511147 0.475165 0.150643 O\n0.349357 0.488853 0.975165 O\n0.150643 0.511147 0.475165 O\n0.650643 0.988853 0.524835 O\n0.251819 0.012150 0.017817 Ga\n0.017817 0.251819 0.012150 Ga\n0.012150 0.017817 0.251819 Ga\n0.487850 0.982183 0.751819 Ga\n0.517817 0.248181 0.987850 Ga\n0.987850 0.517817 0.248181 Ga\n0.482183 0.748181 0.512150 Ga\n0.982183 0.751819 0.487850 Ga\n0.512150 0.482183 0.748181 Ga\n0.751819 0.487850 0.982183 Ga\n0.748181 0.512150 0.482183 Ga\n0.248181 0.987850 0.517817 Ga\n0.748181 0.987850 0.982183 Ga\n0.982183 0.748181 0.987850 Ga\n0.987850 0.982183 0.748181 Ga\n0.512150 0.017817 0.248181 Ga\n0.482183 0.751819 0.012150 Ga\n0.012150 0.482183 0.751819 Ga\n0.517817 0.251819 0.487850 Ga\n0.017817 0.248181 0.512150 Ga\n0.487850 0.517817 0.251819 Ga\n0.248181 0.512150 0.017817 Ga\n0.251819 0.487850 0.517817 Ga\n0.751819 0.012150 0.482183 Ga\n0.243635 0.233522 0.003288 Ga\n0.003288 0.243635 0.233522 Ga\n0.233522 0.003288 0.243635 Ga\n0.266478 0.996712 0.743635 Ga\n0.503288 0.256365 0.766478 Ga\n0.766478 0.503288 0.256365 Ga\n0.496712 0.756365 0.733522 Ga\n0.996712 0.743635 0.266478 Ga\n0.733522 0.496712 0.756365 Ga\n0.743635 0.266478 0.996712 Ga\n0.756365 0.733522 0.496712 Ga\n0.256365 0.766478 0.503288 Ga\n0.756365 0.766478 0.996712 Ga\n0.996712 0.756365 0.766478 Ga\n0.766478 0.996712 0.756365 Ga\n0.733522 0.003288 0.256365 Ga\n0.496712 0.743635 0.233522 Ga\n0.233522 0.496712 0.743635 Ga\n0.503288 0.243635 0.266478 Ga\n0.003288 0.256365 0.733522 Ga\n0.266478 0.503288 0.243635 Ga\n0.256365 0.733522 0.003288 Ga\n0.243635 0.266478 0.503288 Ga\n0.743635 0.233522 0.496712 Ga\n0.000000 0.000000 0.000000 Sr\n0.500000 0.000000 0.500000 Sr\n0.500000 0.500000 0.000000 Sr\n0.000000 0.500000 0.500000 Sr\n0.500000 0.000000 0.000000 Sr\n0.000000 0.500000 0.000000 Sr\n0.000000 0.000000 0.500000 Sr\n0.500000 0.500000 0.500000 Sr\n0.252078 0.252078 0.252078 Sr\n0.247922 0.747922 0.752078 Sr\n0.752078 0.247922 0.747922 Sr\n0.747922 0.752078 0.247922 Sr\n0.747922 0.747922 0.747922 Sr\n0.752078 0.252078 0.247922 Sr\n0.247922 0.752078 0.252078 Sr\n0.252078 0.247922 0.752078 Sr\n0.373235 0.373235 0.373235 Sr\n0.126765 0.626765 0.873235 Sr\n0.873235 0.126765 0.626765 Sr\n0.626765 0.873235 0.126765 Sr\n0.626765 0.626765 0.626765 Sr\n0.873235 0.373235 0.126765 Sr\n0.126765 0.873235 0.373235 Sr\n0.373235 0.126765 0.873235 Sr\n0.136626 0.375164 0.121597 Sr\n0.121597 0.136626 0.375164 Sr\n0.375164 0.121597 0.136626 Sr\n0.124836 0.878403 0.636626 Sr\n0.621597 0.363374 0.624836 Sr\n0.624836 0.621597 0.363374 Sr\n0.378403 0.863374 0.875164 Sr\n0.878403 0.636626 0.124836 Sr\n0.875164 0.378403 0.863374 Sr\n0.636626 0.124836 0.878403 Sr\n0.863374 0.875164 0.378403 Sr\n0.363374 0.624836 0.621597 Sr\n0.863374 0.624836 0.878403 Sr\n0.878403 0.863374 0.624836 Sr\n0.624836 0.878403 0.863374 Sr\n0.875164 0.121597 0.363374 Sr\n0.378403 0.636626 0.375164 Sr\n0.375164 0.378403 0.636626 Sr\n0.621597 0.136626 0.124836 Sr\n0.121597 0.363374 0.875164 Sr\n0.124836 0.621597 0.136626 Sr\n0.363374 0.875164 0.121597 Sr\n0.136626 0.124836 0.621597 Sr\n0.636626 0.375164 0.378403 Sr\n0.378839 0.382747 0.123924 Sr\n0.123924 0.378839 0.382747 Sr\n0.382747 0.123924 0.378839 Sr\n0.117253 0.876076 0.878839 Sr\n0.623924 0.121161 0.617253 Sr\n0.617253 0.623924 0.121161 Sr\n0.376076 0.621161 0.882747 Sr\n0.876076 0.878839 0.117253 Sr\n0.882747 0.376076 0.621161 Sr\n0.878839 0.117253 0.876076 Sr\n0.621161 0.882747 0.376076 Sr\n0.121161 0.617253 0.623924 Sr\n0.621161 0.617253 0.876076 Sr\n0.876076 0.621161 0.617253 Sr\n0.617253 0.876076 0.621161 Sr\n0.882747 0.123924 0.121161 Sr\n0.376076 0.878839 0.382747 Sr\n0.382747 0.376076 0.878839 Sr\n0.623924 0.378839 0.117253 Sr\n0.123924 0.121161 0.882747 Sr\n0.117253 0.623924 0.378839 Sr\n0.121161 0.882747 0.123924 Sr\n0.378839 0.117253 0.623924 Sr\n0.878839 0.382747 0.376076 Sr\n",
"nsites": 264,
"nelements": 3,
"elements": [
"O",
"Ga",
"Sr"
],
"chemical_system": "Ga-O-Sr",
"density": 4.581512626860275,
"density_atomic": 0.06090591844716197,
"volume": 4334.554124309435,
"volume_molar": 9.88761176834468,
"formula_full": "Sr72 Ga48 O144",
"formula_reduced": "Sr3(GaO3)2",
"formula_anonymous": "A2B3C6",
"energy": -1723.40184463,
"energy_per_atom": -6.528037290265151,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1624.47384463,
"band_gap": 3.5,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:54.516000Z",
"spacegroup": 205
},
{
"id": "mp-1197694",
"created_at": "2022-09-04T14:45:12.442807Z",
"structure_string": "H128 Cl16 O120\n1.0\n10.229058 0.000000 0.000000\n0.000000 12.130866 0.000000\n0.000000 0.000000 20.034310\nH Cl O\n128 16 120\ndirect\n0.346722 0.855244 0.076997 H\n0.653278 0.355244 0.423003 H\n0.153278 0.144756 0.576997 H\n0.846722 0.644756 0.923003 H\n0.653278 0.144756 0.923003 H\n0.346722 0.644756 0.576997 H\n0.846722 0.855244 0.423003 H\n0.153278 0.355244 0.076997 H\n0.377789 0.902340 0.005817 H\n0.622211 0.402340 0.494183 H\n0.122211 0.097660 0.505817 H\n0.877789 0.597660 0.994183 H\n0.622211 0.097660 0.994183 H\n0.377789 0.597660 0.505817 H\n0.877789 0.902340 0.494183 H\n0.122211 0.402340 0.005817 H\n0.999123 0.653491 0.133518 H\n0.000877 0.153491 0.366482 H\n0.500877 0.346509 0.633518 H\n0.499123 0.846509 0.866482 H\n0.000877 0.346509 0.866482 H\n0.999123 0.846509 0.633518 H\n0.499123 0.653491 0.366482 H\n0.500877 0.153491 0.133518 H\n0.011657 0.796562 0.141054 H\n0.988343 0.296562 0.358946 H\n0.488343 0.203438 0.641054 H\n0.511657 0.703438 0.858946 H\n0.988343 0.203438 0.858946 H\n0.011657 0.703438 0.641054 H\n0.511657 0.796562 0.358946 H\n0.488343 0.296562 0.141054 H\n0.039400 0.716921 0.210815 H\n0.960600 0.216921 0.289185 H\n0.460600 0.283079 0.710815 H\n0.539400 0.783079 0.789185 H\n0.960600 0.283079 0.789185 H\n0.039400 0.783079 0.710815 H\n0.539400 0.716921 0.289185 H\n0.460600 0.216921 0.210815 H\n0.512022 0.507574 0.411750 H\n0.487978 0.007574 0.088250 H\n0.987978 0.492426 0.911750 H\n0.012022 0.992426 0.588250 H\n0.487978 0.492426 0.588250 H\n0.512022 0.992426 0.911750 H\n0.012022 0.507574 0.088250 H\n0.987978 0.007574 0.411750 H\n0.376554 0.526920 0.374268 H\n0.623446 0.026920 0.125732 H\n0.123446 0.473080 0.874268 H\n0.876554 0.973080 0.625732 H\n0.623446 0.473080 0.625732 H\n0.376554 0.973080 0.874268 H\n0.876554 0.526920 0.125732 H\n0.123446 0.026920 0.374268 H\n0.268558 0.492339 0.051383 H\n0.731442 0.992339 0.448617 H\n0.231442 0.507661 0.551383 H\n0.768558 0.007661 0.948617 H\n0.731442 0.507661 0.948617 H\n0.268558 0.007661 0.551383 H\n0.768558 0.492339 0.448617 H\n0.231442 0.992339 0.051383 H\n0.430032 0.491399 0.069093 H\n0.569968 0.991399 0.430907 H\n0.069968 0.508601 0.569093 H\n0.930032 0.008601 0.930907 H\n0.569968 0.508601 0.930907 H\n0.430032 0.008601 0.569093 H\n0.930032 0.491399 0.430907 H\n0.069968 0.991399 0.069093 H\n0.346363 0.610890 0.076844 H\n0.653637 0.110890 0.423156 H\n0.153637 0.389110 0.576844 H\n0.846363 0.889110 0.923156 H\n0.653637 0.389110 0.923156 H\n0.346363 0.889110 0.576844 H\n0.846363 0.610890 0.423156 H\n0.153637 0.110890 0.076844 H\n0.407219 0.871862 0.431796 H\n0.592781 0.371862 0.068204 H\n0.092781 0.128138 0.931796 H\n0.907219 0.628138 0.568204 H\n0.592781 0.128138 0.568204 H\n0.407219 0.628138 0.931796 H\n0.907219 0.871862 0.068204 H\n0.092781 0.371862 0.431796 H\n0.403337 0.948001 0.368140 H\n0.596663 0.448001 0.131860 H\n0.096663 0.051999 0.868140 H\n0.903337 0.551999 0.631860 H\n0.596663 0.051999 0.631860 H\n0.403337 0.551999 0.868140 H\n0.903337 0.948001 0.131860 H\n0.096663 0.448001 0.368140 H\n0.396552 0.713957 0.156611 H\n0.603448 0.213957 0.343389 H\n0.103448 0.286043 0.656611 H\n0.896552 0.786043 0.843389 H\n0.603448 0.286043 0.843389 H\n0.396552 0.786043 0.656611 H\n0.896552 0.713957 0.343389 H\n0.103448 0.213957 0.156611 H\n0.245433 0.717410 0.140504 H\n0.754567 0.217410 0.359496 H\n0.254567 0.282590 0.640504 H\n0.745433 0.782590 0.859496 H\n0.754567 0.282590 0.859496 H\n0.245433 0.782590 0.640504 H\n0.745433 0.717410 0.359496 H\n0.254567 0.217410 0.140504 H\n0.097355 0.627698 0.292251 H\n0.902645 0.127698 0.207749 H\n0.402645 0.372302 0.792251 H\n0.597355 0.872302 0.707749 H\n0.902645 0.372302 0.707749 H\n0.097355 0.872302 0.792251 H\n0.597355 0.627698 0.207749 H\n0.402645 0.127698 0.292251 H\n0.092981 0.753243 0.309047 H\n0.907019 0.253243 0.190953 H\n0.407019 0.246757 0.809047 H\n0.592981 0.746757 0.690953 H\n0.907019 0.246757 0.690953 H\n0.092981 0.746757 0.809047 H\n0.592981 0.753243 0.190953 H\n0.407019 0.253243 0.309047 H\n0.248823 0.951185 0.250517 Cl\n0.751177 0.451185 0.249483 Cl\n0.251177 0.048815 0.750517 Cl\n0.748823 0.548815 0.749483 Cl\n0.751177 0.048815 0.749483 Cl\n0.248823 0.548815 0.750517 Cl\n0.748823 0.951185 0.249483 Cl\n0.251177 0.451185 0.250517 Cl\n0.162584 0.759480 0.450950 Cl\n0.837416 0.259480 0.049050 Cl\n0.337416 0.240520 0.950950 Cl\n0.662584 0.740520 0.549050 Cl\n0.837416 0.240520 0.549050 Cl\n0.162584 0.740520 0.950950 Cl\n0.662584 0.759480 0.049050 Cl\n0.337416 0.259480 0.450950 Cl\n0.300134 0.008342 0.192491 O\n0.699866 0.508342 0.307509 O\n0.199866 0.991658 0.692491 O\n0.800134 0.491658 0.807509 O\n0.699866 0.991658 0.807509 O\n0.300134 0.491658 0.692491 O\n0.800134 0.008342 0.307509 O\n0.199866 0.508342 0.192491 O\n0.107088 0.947759 0.248830 O\n0.892912 0.447759 0.251170 O\n0.392912 0.052241 0.748830 O\n0.607088 0.552241 0.751170 O\n0.892912 0.052241 0.751170 O\n0.107088 0.552241 0.748830 O\n0.607088 0.947759 0.251170 O\n0.392912 0.447759 0.248830 O\n0.289218 0.015220 0.311999 O\n0.710782 0.515220 0.188001 O\n0.210782 0.984780 0.811999 O\n0.789218 0.484780 0.688001 O\n0.710782 0.984780 0.688001 O\n0.289218 0.484780 0.811999 O\n0.789218 0.015220 0.188001 O\n0.210782 0.515220 0.311999 O\n0.302437 0.840681 0.255577 O\n0.697563 0.340681 0.244423 O\n0.197563 0.159319 0.755577 O\n0.802437 0.659319 0.744423 O\n0.697563 0.159319 0.744423 O\n0.302437 0.659319 0.755577 O\n0.802437 0.840681 0.244423 O\n0.197563 0.340681 0.255577 O\n0.129295 0.826657 0.392290 O\n0.870705 0.326657 0.107710 O\n0.370705 0.173343 0.892290 O\n0.629295 0.673343 0.607710 O\n0.870705 0.173343 0.607710 O\n0.129295 0.673343 0.892290 O\n0.629295 0.826657 0.107710 O\n0.370705 0.326657 0.392290 O\n0.119111 0.646571 0.440862 O\n0.880889 0.146571 0.059138 O\n0.380889 0.353429 0.940862 O\n0.619111 0.853429 0.559138 O\n0.880889 0.353429 0.559138 O\n0.119111 0.853429 0.940862 O\n0.619111 0.646571 0.059138 O\n0.380889 0.146571 0.440862 O\n0.101778 0.806286 0.510074 O\n0.898222 0.306286 0.989926 O\n0.398222 0.193714 0.010074 O\n0.601778 0.693714 0.489926 O\n0.898222 0.193714 0.489926 O\n0.101778 0.693714 0.010074 O\n0.601778 0.806286 0.989926 O\n0.398222 0.306286 0.510074 O\n0.305521 0.759989 0.459487 O\n0.694479 0.259989 0.040513 O\n0.194479 0.240011 0.959487 O\n0.805521 0.740011 0.540513 O\n0.694479 0.240011 0.540513 O\n0.305521 0.740011 0.959487 O\n0.805521 0.759989 0.040513 O\n0.194479 0.259989 0.459487 O\n0.354949 0.925379 0.051549 O\n0.645051 0.425379 0.448451 O\n0.145051 0.074621 0.551549 O\n0.854949 0.574621 0.948451 O\n0.645051 0.074621 0.948451 O\n0.354949 0.574621 0.551549 O\n0.854949 0.925379 0.448451 O\n0.145051 0.425379 0.051549 O\n0.046124 0.723270 0.158700 O\n0.953876 0.223270 0.341300 O\n0.453876 0.276730 0.658700 O\n0.546124 0.776730 0.841300 O\n0.953876 0.276730 0.841300 O\n0.046124 0.776730 0.658700 O\n0.546124 0.723270 0.341300 O\n0.453876 0.223270 0.158700 O\n0.445236 0.563969 0.400306 O\n0.554764 0.063969 0.099694 O\n0.054764 0.436031 0.900306 O\n0.945236 0.936031 0.599694 O\n0.554764 0.436031 0.599694 O\n0.445236 0.936031 0.900306 O\n0.945236 0.563969 0.099694 O\n0.054764 0.063969 0.400306 O\n0.355381 0.538227 0.050358 O\n0.644619 0.038227 0.449642 O\n0.144619 0.461773 0.550358 O\n0.855381 0.961773 0.949642 O\n0.644619 0.461773 0.949642 O\n0.355381 0.961773 0.550358 O\n0.855381 0.538227 0.449642 O\n0.144619 0.038227 0.050358 O\n0.464535 0.908338 0.398408 O\n0.535465 0.408338 0.101592 O\n0.035465 0.091662 0.898408 O\n0.964535 0.591662 0.601592 O\n0.535465 0.091662 0.601592 O\n0.464535 0.591662 0.898408 O\n0.964535 0.908338 0.101592 O\n0.035465 0.408338 0.398408 O\n0.332501 0.719442 0.119606 O\n0.667499 0.219442 0.380394 O\n0.167499 0.280558 0.619606 O\n0.832501 0.780558 0.880394 O\n0.667499 0.280558 0.880394 O\n0.332501 0.780558 0.619606 O\n0.832501 0.719442 0.380394 O\n0.167499 0.219442 0.119606 O\n0.044387 0.695233 0.284936 O\n0.955613 0.195233 0.215064 O\n0.455613 0.304767 0.784936 O\n0.544387 0.804767 0.715064 O\n0.955613 0.304767 0.715064 O\n0.044387 0.804767 0.784936 O\n0.544387 0.695233 0.215064 O\n0.455613 0.195233 0.284936 O\n",
"nsites": 264,
"nelements": 3,
"elements": [
"H",
"Cl",
"O"
],
"chemical_system": "Cl-H-O",
"density": 1.7474989674237176,
"density_atomic": 0.10619451621745067,
"volume": 2486.004074442194,
"volume_molar": 5.670858509933489,
"formula_full": "H128 Cl16 O120",
"formula_reduced": "H16Cl2O15",
"formula_anonymous": "A2B15C16",
"energy": -1330.29928739,
"energy_per_atom": -5.039012452234848,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1247.85928739,
"band_gap": 5.1442,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.167917,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:54.126000Z",
"spacegroup": 61
},
{
"id": "mp-12147",
"created_at": "2022-09-04T14:48:19.213748Z",
"structure_string": "Ca72 Al48 O144\n1.0\n15.408898 0.000000 0.000000\n0.000000 15.408898 0.000000\n0.000000 0.000000 15.408898\nO Al Ca\n144 48 72\ndirect\n0.284498 0.123071 0.011290 O\n0.011290 0.284498 0.123071 O\n0.123071 0.011290 0.284498 O\n0.376929 0.988710 0.784498 O\n0.511290 0.215502 0.876929 O\n0.876929 0.511290 0.215502 O\n0.488710 0.715502 0.623071 O\n0.988710 0.784498 0.376929 O\n0.623071 0.488710 0.715502 O\n0.784498 0.376929 0.988710 O\n0.715502 0.623071 0.488710 O\n0.215502 0.876929 0.511290 O\n0.715502 0.876929 0.988710 O\n0.988710 0.715502 0.876929 O\n0.876929 0.988710 0.715502 O\n0.623071 0.011290 0.215502 O\n0.488710 0.784498 0.123071 O\n0.123071 0.488710 0.784498 O\n0.511290 0.284498 0.376929 O\n0.011290 0.215502 0.623071 O\n0.376929 0.511290 0.284498 O\n0.215502 0.623071 0.011290 O\n0.284498 0.376929 0.511290 O\n0.784498 0.123071 0.488710 O\n0.482564 0.131042 0.260575 O\n0.260575 0.482564 0.131042 O\n0.131042 0.260575 0.482564 O\n0.368958 0.739425 0.982564 O\n0.760575 0.017436 0.868958 O\n0.868958 0.760575 0.017436 O\n0.239425 0.517436 0.631042 O\n0.739425 0.982564 0.368958 O\n0.631042 0.239425 0.517436 O\n0.982564 0.368958 0.739425 O\n0.517436 0.631042 0.239425 O\n0.017436 0.868958 0.760575 O\n0.517436 0.868958 0.739425 O\n0.739425 0.517436 0.868958 O\n0.868958 0.739425 0.517436 O\n0.631042 0.260575 0.017436 O\n0.239425 0.982564 0.131042 O\n0.131042 0.239425 0.982564 O\n0.760575 0.482564 0.368958 O\n0.260575 0.017436 0.631042 O\n0.368958 0.760575 0.482564 O\n0.017436 0.631042 0.260575 O\n0.482564 0.368958 0.760575 O\n0.982564 0.131042 0.239425 O\n0.263605 0.283134 0.104310 O\n0.104310 0.263605 0.283134 O\n0.283134 0.104310 0.263605 O\n0.216866 0.895690 0.763605 O\n0.604310 0.236395 0.716866 O\n0.716866 0.604310 0.236395 O\n0.395690 0.736395 0.783134 O\n0.895690 0.763605 0.216866 O\n0.783134 0.395690 0.736395 O\n0.763605 0.216866 0.895690 O\n0.736395 0.783134 0.395690 O\n0.236395 0.716866 0.604310 O\n0.736395 0.716866 0.895690 O\n0.895690 0.736395 0.716866 O\n0.716866 0.895690 0.736395 O\n0.783134 0.104310 0.236395 O\n0.395690 0.763605 0.283134 O\n0.283134 0.395690 0.763605 O\n0.604310 0.263605 0.216866 O\n0.104310 0.236395 0.783134 O\n0.216866 0.604310 0.263605 O\n0.236395 0.783134 0.104310 O\n0.263605 0.216866 0.604310 O\n0.763605 0.283134 0.395690 O\n0.236370 0.403879 0.290390 O\n0.290390 0.236370 0.403879 O\n0.403879 0.290390 0.236370 O\n0.096121 0.709610 0.736370 O\n0.790390 0.263630 0.596121 O\n0.596121 0.790390 0.263630 O\n0.209610 0.763630 0.903879 O\n0.709610 0.736370 0.096121 O\n0.903879 0.209610 0.763630 O\n0.736370 0.096121 0.709610 O\n0.763630 0.903879 0.209610 O\n0.263630 0.596121 0.790390 O\n0.763630 0.596121 0.709610 O\n0.709610 0.763630 0.596121 O\n0.596121 0.709610 0.763630 O\n0.903879 0.290390 0.263630 O\n0.209610 0.736370 0.403879 O\n0.403879 0.209610 0.736370 O\n0.790390 0.236370 0.096121 O\n0.290390 0.263630 0.903879 O\n0.096121 0.790390 0.236370 O\n0.263630 0.903879 0.290390 O\n0.236370 0.096121 0.790390 O\n0.736370 0.403879 0.209610 O\n0.347471 0.956326 0.988327 O\n0.988327 0.347471 0.956326 O\n0.956326 0.988327 0.347471 O\n0.543674 0.011673 0.847471 O\n0.488327 0.152529 0.043674 O\n0.043674 0.488327 0.152529 O\n0.511673 0.652529 0.456326 O\n0.011673 0.847471 0.543674 O\n0.456326 0.511673 0.652529 O\n0.847471 0.543674 0.011673 O\n0.652529 0.456326 0.511673 O\n0.152529 0.043674 0.488327 O\n0.652529 0.043674 0.011673 O\n0.011673 0.652529 0.043674 O\n0.043674 0.011673 0.652529 O\n0.456326 0.988327 0.152529 O\n0.511673 0.847471 0.956326 O\n0.956326 0.511673 0.847471 O\n0.488327 0.347471 0.543674 O\n0.988327 0.152529 0.456326 O\n0.543674 0.488327 0.347471 O\n0.152529 0.456326 0.988327 O\n0.347471 0.543674 0.488327 O\n0.847471 0.956326 0.511673 O\n0.151298 0.994545 0.970223 O\n0.970223 0.151298 0.994545 O\n0.994545 0.970223 0.151298 O\n0.505455 0.029777 0.651298 O\n0.470223 0.348702 0.005455 O\n0.005455 0.470223 0.348702 O\n0.529777 0.848702 0.494545 O\n0.029777 0.651298 0.505455 O\n0.494545 0.529777 0.848702 O\n0.651298 0.505455 0.029777 O\n0.848702 0.494545 0.529777 O\n0.348702 0.005455 0.470223 O\n0.848702 0.005455 0.029777 O\n0.029777 0.848702 0.005455 O\n0.005455 0.029777 0.848702 O\n0.494545 0.970223 0.348702 O\n0.529777 0.651298 0.994545 O\n0.994545 0.529777 0.651298 O\n0.470223 0.151298 0.505455 O\n0.970223 0.348702 0.494545 O\n0.505455 0.470223 0.151298 O\n0.348702 0.494545 0.970223 O\n0.151298 0.505455 0.470223 O\n0.651298 0.994545 0.529777 O\n0.251879 0.013208 0.019864 Al\n0.019864 0.251879 0.013208 Al\n0.013208 0.019864 0.251879 Al\n0.486792 0.980136 0.751879 Al\n0.519864 0.248121 0.986792 Al\n0.986792 0.519864 0.248121 Al\n0.480136 0.748121 0.513208 Al\n0.980136 0.751879 0.486792 Al\n0.513208 0.480136 0.748121 Al\n0.751879 0.486792 0.980136 Al\n0.748121 0.513208 0.480136 Al\n0.248121 0.986792 0.519864 Al\n0.748121 0.986792 0.980136 Al\n0.980136 0.748121 0.986792 Al\n0.986792 0.980136 0.748121 Al\n0.513208 0.019864 0.248121 Al\n0.480136 0.751879 0.013208 Al\n0.013208 0.480136 0.751879 Al\n0.519864 0.251879 0.486792 Al\n0.019864 0.248121 0.513208 Al\n0.486792 0.519864 0.251879 Al\n0.248121 0.513208 0.019864 Al\n0.251879 0.486792 0.519864 Al\n0.751879 0.013208 0.480136 Al\n0.244232 0.231123 0.004606 Al\n0.004606 0.244232 0.231123 Al\n0.231123 0.004606 0.244232 Al\n0.268877 0.995394 0.744232 Al\n0.504606 0.255768 0.768877 Al\n0.768877 0.504606 0.255768 Al\n0.495394 0.755768 0.731123 Al\n0.995394 0.744232 0.268877 Al\n0.731123 0.495394 0.755768 Al\n0.744232 0.268877 0.995394 Al\n0.755768 0.731123 0.495394 Al\n0.255768 0.768877 0.504606 Al\n0.755768 0.768877 0.995394 Al\n0.995394 0.755768 0.768877 Al\n0.768877 0.995394 0.755768 Al\n0.731123 0.004606 0.255768 Al\n0.495394 0.744232 0.231123 Al\n0.231123 0.495394 0.744232 Al\n0.504606 0.244232 0.268877 Al\n0.004606 0.255768 0.731123 Al\n0.268877 0.504606 0.244232 Al\n0.255768 0.731123 0.004606 Al\n0.244232 0.268877 0.504606 Al\n0.744232 0.231123 0.495394 Al\n0.000000 0.000000 0.000000 Ca\n0.500000 0.000000 0.500000 Ca\n0.500000 0.500000 0.000000 Ca\n0.000000 0.500000 0.500000 Ca\n0.500000 0.000000 0.000000 Ca\n0.000000 0.500000 0.000000 Ca\n0.000000 0.000000 0.500000 Ca\n0.500000 0.500000 0.500000 Ca\n0.253144 0.253144 0.253144 Ca\n0.246856 0.746856 0.753144 Ca\n0.753144 0.246856 0.746856 Ca\n0.746856 0.753144 0.246856 Ca\n0.746856 0.746856 0.746856 Ca\n0.753144 0.253144 0.246856 Ca\n0.246856 0.753144 0.253144 Ca\n0.253144 0.246856 0.753144 Ca\n0.370473 0.370473 0.370473 Ca\n0.129527 0.629527 0.870473 Ca\n0.870473 0.129527 0.629527 Ca\n0.629527 0.870473 0.129527 Ca\n0.629527 0.629527 0.629527 Ca\n0.870473 0.370473 0.129527 Ca\n0.129527 0.870473 0.370473 Ca\n0.370473 0.129527 0.870473 Ca\n0.140709 0.379927 0.124999 Ca\n0.124999 0.140709 0.379927 Ca\n0.379927 0.124999 0.140709 Ca\n0.120073 0.875001 0.640709 Ca\n0.624999 0.359291 0.620073 Ca\n0.620073 0.624999 0.359291 Ca\n0.375001 0.859291 0.879927 Ca\n0.875001 0.640709 0.120073 Ca\n0.879927 0.375001 0.859291 Ca\n0.640709 0.120073 0.875001 Ca\n0.859291 0.879927 0.375001 Ca\n0.359291 0.620073 0.624999 Ca\n0.859291 0.620073 0.875001 Ca\n0.875001 0.859291 0.620073 Ca\n0.620073 0.875001 0.859291 Ca\n0.879927 0.124999 0.359291 Ca\n0.375001 0.640709 0.379927 Ca\n0.379927 0.375001 0.640709 Ca\n0.624999 0.140709 0.120073 Ca\n0.124999 0.359291 0.879927 Ca\n0.120073 0.624999 0.140709 Ca\n0.359291 0.879927 0.124999 Ca\n0.140709 0.120073 0.624999 Ca\n0.640709 0.379927 0.375001 Ca\n0.380400 0.378713 0.120589 Ca\n0.120589 0.380400 0.378713 Ca\n0.378713 0.120589 0.380400 Ca\n0.121287 0.879411 0.880400 Ca\n0.620589 0.119600 0.621287 Ca\n0.621287 0.620589 0.119600 Ca\n0.379411 0.619600 0.878713 Ca\n0.879411 0.880400 0.121287 Ca\n0.878713 0.379411 0.619600 Ca\n0.880400 0.121287 0.879411 Ca\n0.619600 0.878713 0.379411 Ca\n0.119600 0.621287 0.620589 Ca\n0.619600 0.621287 0.879411 Ca\n0.879411 0.619600 0.621287 Ca\n0.621287 0.879411 0.619600 Ca\n0.878713 0.120589 0.119600 Ca\n0.379411 0.880400 0.378713 Ca\n0.378713 0.379411 0.880400 Ca\n0.620589 0.380400 0.121287 Ca\n0.120589 0.119600 0.878713 Ca\n0.121287 0.620589 0.380400 Ca\n0.119600 0.878713 0.120589 Ca\n0.380400 0.121287 0.620589 Ca\n0.880400 0.378713 0.379411 Ca\n",
"nsites": 264,
"nelements": 3,
"elements": [
"O",
"Al",
"Ca"
],
"chemical_system": "Al-Ca-O",
"density": 2.943204633766907,
"density_atomic": 0.07215878065530557,
"volume": 3658.598407601959,
"volume_molar": 8.345679770791989,
"formula_full": "Ca72 Al48 O144",
"formula_reduced": "Ca3Al2O6",
"formula_anonymous": "A2B3C6",
"energy": -1933.805179,
"energy_per_atom": -7.325019617424243,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1834.877179,
"band_gap": 4.2861,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0028873,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:26.195000Z",
"spacegroup": 205
}
]
}