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=56",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-nsites&page=54",
"results": [
{
"id": "mp-1249637",
"created_at": "2022-09-04T14:39:30.405733Z",
"structure_string": "Si56 O112\n1.0\n21.351357 -0.000003 8.042831\n-0.000004 13.604129 0.000004\n-0.006182 0.000004 12.573581\nSi O\n56 112\ndirect\n0.071060 0.114787 0.481942 Si\n0.571060 0.614787 0.481943 Si\n0.928940 0.114787 0.518057 Si\n0.428940 0.614788 0.518057 Si\n0.928941 0.883413 0.518050 Si\n0.428941 0.383413 0.518050 Si\n0.071059 0.883413 0.481950 Si\n0.571059 0.383413 0.481951 Si\n0.159238 0.197367 0.249408 Si\n0.659238 0.697366 0.249408 Si\n0.840762 0.197366 0.750592 Si\n0.340762 0.697366 0.750592 Si\n0.840768 0.800829 0.750592 Si\n0.340768 0.300830 0.750592 Si\n0.159232 0.800829 0.249408 Si\n0.659232 0.300829 0.249408 Si\n0.071785 0.114500 0.732085 Si\n0.571785 0.614500 0.732085 Si\n0.928215 0.114501 0.267915 Si\n0.428215 0.614500 0.267915 Si\n0.928215 0.883704 0.267909 Si\n0.428216 0.383704 0.267910 Si\n0.071785 0.883704 0.732090 Si\n0.571785 0.383704 0.732090 Si\n0.288588 0.111962 0.106769 Si\n0.788588 0.611962 0.106769 Si\n0.711412 0.111962 0.893231 Si\n0.211412 0.611962 0.893231 Si\n0.711411 0.886236 0.893215 Si\n0.211411 0.386236 0.893216 Si\n0.288589 0.886235 0.106785 Si\n0.788589 0.386236 0.106784 Si\n0.275423 0.111803 0.861581 Si\n0.775423 0.611803 0.861582 Si\n0.724577 0.111804 0.138418 Si\n0.224577 0.611804 0.138419 Si\n0.724574 0.886389 0.138407 Si\n0.224574 0.386389 0.138407 Si\n0.275426 0.886389 0.861593 Si\n0.775426 0.386389 0.861593 Si\n0.070038 0.117831 0.118639 Si\n0.570038 0.617831 0.118640 Si\n0.929962 0.117831 0.881361 Si\n0.429962 0.617831 0.881361 Si\n0.929963 0.880358 0.881367 Si\n0.429962 0.380358 0.881367 Si\n0.070037 0.880358 0.118633 Si\n0.570038 0.380358 0.118633 Si\n0.142553 0.196593 0.877440 Si\n0.642552 0.696593 0.877440 Si\n0.857447 0.196593 0.122560 Si\n0.357447 0.696593 0.122560 Si\n0.857443 0.801601 0.122561 Si\n0.357443 0.301601 0.122562 Si\n0.142557 0.801601 0.877439 Si\n0.642557 0.301601 0.877439 Si\n0.000000 0.150824 0.499999 O\n0.500000 0.650823 0.500000 O\n-0.000000 0.847388 0.500000 O\n0.500000 0.347389 0.500001 O\n0.078629 0.999099 0.444311 O\n0.578630 0.499099 0.444311 O\n0.921371 0.999099 0.555689 O\n0.421370 0.499099 0.555689 O\n0.120409 0.180409 0.383306 O\n0.620409 0.680409 0.383306 O\n0.879591 0.180409 0.616694 O\n0.379591 0.680409 0.616694 O\n0.879593 0.817793 0.616698 O\n0.379593 0.317793 0.616698 O\n0.120407 0.817793 0.383302 O\n0.620407 0.317792 0.383302 O\n0.086332 0.130533 0.597365 O\n0.586332 0.630533 0.597366 O\n0.913667 0.130533 0.402635 O\n0.413667 0.630533 0.402634 O\n0.913661 0.867665 0.402635 O\n0.413661 0.367665 0.402635 O\n0.086339 0.867666 0.597365 O\n0.586339 0.367665 0.597365 O\n0.223917 0.133519 0.213089 O\n0.723917 0.633519 0.213089 O\n0.776083 0.133520 0.786911 O\n0.276083 0.633519 0.786911 O\n0.776090 0.864686 0.786903 O\n0.276090 0.364687 0.786902 O\n0.223910 0.864686 0.213097 O\n0.723910 0.364687 0.213097 O\n0.174919 0.314236 0.229292 O\n0.674919 0.814236 0.229293 O\n0.825081 0.314237 0.770707 O\n0.325082 0.814236 0.770707 O\n0.825082 0.683960 0.770705 O\n0.325082 0.183961 0.770705 O\n0.174918 0.683960 0.229295 O\n0.674918 0.183960 0.229295 O\n0.118796 0.163759 0.172477 O\n0.618796 0.663758 0.172477 O\n0.881204 0.163759 0.827524 O\n0.381204 0.663759 0.827524 O\n0.881198 0.834432 0.827538 O\n0.381199 0.334433 0.827539 O\n0.118801 0.834432 0.172461 O\n0.618802 0.334432 0.172462 O\n0.121447 0.179944 0.767943 O\n0.621447 0.679944 0.767943 O\n0.878552 0.179944 0.232058 O\n0.378552 0.679944 0.232057 O\n0.878551 0.818263 0.232054 O\n0.378551 0.318263 0.232053 O\n0.121449 0.818263 0.767946 O\n0.621449 0.318262 0.767946 O\n0.000666 0.149957 0.803759 O\n0.500666 0.649958 0.803760 O\n0.999334 0.149958 0.196241 O\n0.499334 0.649958 0.196241 O\n0.999335 0.848245 0.196252 O\n0.499336 0.348245 0.196252 O\n0.000665 0.848245 0.803748 O\n0.500665 0.348245 0.803748 O\n0.080010 0.999102 0.758884 O\n0.580010 0.499102 0.758885 O\n0.919990 0.999102 0.241116 O\n0.419990 0.499102 0.241116 O\n0.310707 0.999099 0.112441 O\n0.810708 0.499099 0.112441 O\n0.689293 0.999099 0.887559 O\n0.189293 0.499099 0.887559 O\n0.276140 0.131818 0.988760 O\n0.776140 0.631818 0.988760 O\n0.723860 0.131819 0.011240 O\n0.223860 0.631818 0.011241 O\n0.723857 0.866383 0.011226 O\n0.223856 0.366383 0.011227 O\n0.276143 0.866383 0.988773 O\n0.776143 0.366383 0.988773 O\n0.343692 0.184872 0.113546 O\n0.843692 0.684871 0.113545 O\n0.656308 0.184871 0.886454 O\n0.156308 0.684871 0.886455 O\n0.656307 0.813327 0.886444 O\n0.156307 0.313327 0.886445 O\n0.343693 0.813326 0.113555 O\n0.843693 0.313327 0.113555 O\n0.295554 0.999096 0.823524 O\n0.795554 0.499096 0.823525 O\n0.704446 0.999096 0.176474 O\n0.204446 0.499095 0.176475 O\n0.205031 0.132006 0.862401 O\n0.705031 0.632006 0.862401 O\n0.794969 0.132006 0.137599 O\n0.294969 0.632006 0.137599 O\n0.794969 0.866201 0.137582 O\n0.294969 0.366201 0.137582 O\n0.205031 0.866200 0.862419 O\n0.705031 0.366201 0.862418 O\n0.076823 0.999097 0.114362 O\n0.576824 0.499097 0.114361 O\n0.923177 0.999096 0.885638 O\n0.423177 0.499097 0.885638 O\n0.085616 0.160678 0.990860 O\n0.585616 0.660678 0.990860 O\n0.914384 0.160677 0.009141 O\n0.414384 0.660678 0.009141 O\n0.914384 0.837525 0.009150 O\n0.414384 0.337525 0.009149 O\n0.085616 0.837526 0.990850 O\n0.585616 0.337525 0.990850 O\n",
"nsites": 168,
"nelements": 2,
"elements": [
"Si",
"O"
],
"chemical_system": "O-Si",
"density": 1.5295458382602447,
"density_atomic": 0.04599108422695393,
"volume": 3652.8819188293996,
"volume_molar": 13.094148270743773,
"formula_full": "Si56 O112",
"formula_reduced": "SiO2",
"formula_anonymous": "AB2",
"energy": -1404.45482395,
"energy_per_atom": -8.359850142559523,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1327.51082395,
"band_gap": 5.7075,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0082125,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:32.159000Z",
"spacegroup": 12
},
{
"id": "mp-1194821",
"created_at": "2022-09-04T14:44:26.427388Z",
"structure_string": "H96 C16 S8 N16 O32\n1.0\n9.053005 0.000000 0.000000\n0.000000 13.351037 0.000000\n0.000000 5.199760 12.827067\nH C S N O\n96 16 8 16 32\ndirect\n0.380026 0.890329 0.740518 H\n0.880026 0.109671 0.759482 H\n0.619974 0.109671 0.259482 H\n0.119974 0.890329 0.240518 H\n0.505986 0.943716 0.643071 H\n0.005986 0.056284 0.856929 H\n0.494014 0.056284 0.356929 H\n0.994014 0.943716 0.143071 H\n0.345257 0.894144 0.617428 H\n0.845257 0.105856 0.882572 H\n0.654743 0.105856 0.382572 H\n0.154743 0.894144 0.117428 H\n0.165200 0.106571 0.437794 H\n0.665200 0.893429 0.062206 H\n0.834800 0.893429 0.562206 H\n0.334800 0.106571 0.937794 H\n0.150180 0.233227 0.439891 H\n0.650180 0.766773 0.060109 H\n0.849820 0.766773 0.560109 H\n0.349820 0.233227 0.939891 H\n0.005052 0.144559 0.477975 H\n0.505052 0.855441 0.022025 H\n0.994948 0.855441 0.522025 H\n0.494948 0.144559 0.977975 H\n0.888006 0.251132 0.090374 H\n0.388006 0.748868 0.409626 H\n0.111994 0.748868 0.909626 H\n0.611994 0.251132 0.590374 H\n0.026190 0.343752 0.059732 H\n0.526190 0.656248 0.440268 H\n0.973810 0.656248 0.940268 H\n0.473810 0.343752 0.559732 H\n0.865706 0.369586 0.107924 H\n0.365706 0.630414 0.392076 H\n0.134294 0.630414 0.892076 H\n0.634294 0.369586 0.607924 H\n0.174402 0.442413 0.601207 H\n0.674402 0.557587 0.898793 H\n0.825598 0.557587 0.398793 H\n0.325598 0.442413 0.101207 H\n0.166206 0.441062 0.724607 H\n0.666206 0.558938 0.775393 H\n0.833794 0.558938 0.275393 H\n0.333794 0.441062 0.224607 H\n0.016624 0.480717 0.644962 H\n0.516624 0.519283 0.855038 H\n0.983376 0.519283 0.355038 H\n0.483376 0.480717 0.144962 H\n0.527065 0.764182 0.630135 H\n0.027065 0.235818 0.869865 H\n0.472935 0.235818 0.369865 H\n0.972935 0.764182 0.130135 H\n0.410503 0.713318 0.742752 H\n0.910503 0.286682 0.757248 H\n0.589497 0.286682 0.257248 H\n0.089497 0.713318 0.242752 H\n0.588505 0.767073 0.752044 H\n0.088505 0.232927 0.747956 H\n0.411495 0.232927 0.247956 H\n0.911495 0.767073 0.252044 H\n0.296371 0.113169 0.586166 H\n0.796371 0.886831 0.913834 H\n0.703629 0.886831 0.413834 H\n0.203629 0.113169 0.086166 H\n0.135590 0.165153 0.625676 H\n0.635590 0.834847 0.874324 H\n0.864410 0.834847 0.374324 H\n0.364410 0.165153 0.125676 H\n0.136297 0.029430 0.629449 H\n0.636297 0.970570 0.870551 H\n0.863703 0.970570 0.370551 H\n0.363703 0.029430 0.129449 H\n0.079132 0.194544 0.219997 H\n0.579132 0.805456 0.280003 H\n0.920868 0.805456 0.780003 H\n0.420868 0.194544 0.719997 H\n0.909930 0.220375 0.272129 H\n0.409930 0.779625 0.227871 H\n0.090070 0.779625 0.727871 H\n0.590070 0.220375 0.772129 H\n0.054884 0.319337 0.239582 H\n0.554884 0.680663 0.260418 H\n0.945116 0.680663 0.760418 H\n0.445116 0.319337 0.739582 H\n0.307959 0.593883 0.613292 H\n0.807959 0.406117 0.886708 H\n0.692041 0.406117 0.386708 H\n0.192041 0.593883 0.113292 H\n0.145779 0.633594 0.663867 H\n0.645779 0.366406 0.836133 H\n0.854221 0.366406 0.336133 H\n0.354221 0.633594 0.163867 H\n0.147495 0.639217 0.532490 H\n0.647495 0.360783 0.967510 H\n0.852505 0.360783 0.467510 H\n0.352505 0.639217 0.032490 H\n0.492937 0.774468 0.701556 C\n0.992937 0.225532 0.798444 C\n0.507063 0.225532 0.298444 C\n0.007063 0.774468 0.201556 C\n0.175593 0.111914 0.587763 C\n0.675593 0.888086 0.912237 C\n0.824407 0.888086 0.412237 C\n0.324407 0.111914 0.087763 C\n0.000516 0.257383 0.218234 C\n0.500516 0.742617 0.281766 C\n0.999484 0.742617 0.781766 C\n0.499484 0.257383 0.718234 C\n0.187069 0.595426 0.611832 C\n0.687069 0.404574 0.888168 C\n0.812931 0.404574 0.388168 C\n0.312931 0.595426 0.111832 C\n0.262482 0.923163 0.423074 S\n0.762482 0.076837 0.076926 S\n0.737518 0.076837 0.576926 S\n0.237518 0.923163 0.923074 S\n0.268409 0.435496 0.417210 S\n0.768409 0.564504 0.082790 S\n0.731591 0.564504 0.582790 S\n0.231591 0.435496 0.917210 S\n0.427097 0.883538 0.673812 N\n0.927097 0.116462 0.826188 N\n0.572903 0.116462 0.326188 N\n0.072903 0.883538 0.173812 N\n0.119916 0.152085 0.479037 N\n0.619916 0.847915 0.020963 N\n0.880084 0.847915 0.520963 N\n0.380084 0.152085 0.979037 N\n0.940154 0.309170 0.111266 N\n0.440154 0.690830 0.388734 N\n0.059846 0.690830 0.888734 N\n0.559846 0.309170 0.611266 N\n0.131808 0.482419 0.648557 N\n0.631808 0.517581 0.851443 N\n0.868192 0.517581 0.351443 N\n0.368192 0.482419 0.148557 N\n0.191511 0.889321 0.529357 O\n0.691511 0.110679 0.970643 O\n0.808489 0.110679 0.470643 O\n0.308489 0.889321 0.029357 O\n0.191994 0.861522 0.364610 O\n0.691994 0.138478 0.135390 O\n0.808006 0.138478 0.635390 O\n0.308006 0.861522 0.864610 O\n0.423216 0.898030 0.435769 O\n0.923216 0.101970 0.064231 O\n0.576784 0.101970 0.564231 O\n0.076784 0.898030 0.935769 O\n0.241388 0.042145 0.366142 O\n0.741388 0.957855 0.133858 O\n0.758612 0.957855 0.633858 O\n0.258612 0.042145 0.866142 O\n0.183033 0.539327 0.388151 O\n0.683033 0.460673 0.111849 O\n0.816967 0.460673 0.611849 O\n0.316967 0.539327 0.888151 O\n0.204502 0.368803 0.360701 O\n0.704502 0.631197 0.139299 O\n0.795498 0.631197 0.639299 O\n0.295498 0.368803 0.860701 O\n0.425879 0.459244 0.388727 O\n0.925879 0.540756 0.111273 O\n0.574121 0.540756 0.611273 O\n0.074121 0.459244 0.888727 O\n0.255624 0.373446 0.533087 O\n0.755624 0.626554 0.966913 O\n0.744376 0.626554 0.466913 O\n0.244376 0.373446 0.033087 O\n",
"nsites": 168,
"nelements": 5,
"elements": [
"H",
"C",
"S",
"N",
"O"
],
"chemical_system": "C-H-N-O-S",
"density": 1.3726083252179782,
"density_atomic": 0.10836128808070936,
"volume": 1550.369167583821,
"volume_molar": 5.557465093543928,
"formula_full": "H96 C16 S8 N16 O32",
"formula_reduced": "H12C2S(NO2)2",
"formula_anonymous": "AB2C2D4E12",
"energy": -929.30939181,
"energy_per_atom": -5.531603522678571,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -901.54939181,
"band_gap": 5.0163,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 2.69e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:37.229000Z",
"spacegroup": 14
},
{
"id": "mp-653973",
"created_at": "2022-09-04T14:40:32.411837Z",
"structure_string": "K24 Zn24 P24 O96\n1.0\n9.236239 -15.997635 0.000000\n9.236239 15.997635 0.000000\n0.000000 0.000000 8.649096\nK Zn P O\n24 24 24 96\ndirect\n0.480461 0.000089 0.927346 K\n0.194777 0.334428 0.418102 K\n0.519628 0.519539 0.927346 K\n0.805223 0.665572 0.918102 K\n0.151660 0.330881 0.928061 K\n0.333333 0.666667 0.420725 K\n0.665572 0.860349 0.418102 K\n0.330881 0.179221 0.428061 K\n0.666667 0.333333 0.425164 K\n0.848340 0.669119 0.428061 K\n0.519539 0.999911 0.427346 K\n0.000089 0.519628 0.427346 K\n0.000000 0.000000 0.958852 K\n0.999911 0.480372 0.927346 K\n0.820779 0.151660 0.428061 K\n0.669119 0.820779 0.928061 K\n0.666667 0.333333 0.920725 K\n0.334428 0.139651 0.918102 K\n0.179221 0.848340 0.928061 K\n0.333333 0.666667 0.925164 K\n0.860349 0.194777 0.918102 K\n0.139651 0.805223 0.418102 K\n0.480372 0.480461 0.427346 K\n0.000000 0.000000 0.458852 K\n0.997464 0.663499 0.113055 Zn\n0.836663 0.338483 0.243961 Zn\n0.002536 0.336501 0.613055 Zn\n0.336501 0.333965 0.113055 Zn\n0.844559 0.009967 0.739429 Zn\n0.165408 0.155441 0.739429 Zn\n0.155441 0.990033 0.239429 Zn\n0.494522 0.324439 0.744590 Zn\n0.834592 0.844559 0.239429 Zn\n0.498180 0.836663 0.743961 Zn\n0.009967 0.165408 0.239429 Zn\n0.324439 0.829917 0.244590 Zn\n0.501820 0.163337 0.243961 Zn\n0.661517 0.498180 0.243961 Zn\n0.675561 0.170083 0.744590 Zn\n0.338483 0.501820 0.743961 Zn\n0.829917 0.505478 0.744590 Zn\n0.666035 0.002536 0.113055 Zn\n0.990033 0.834592 0.739429 Zn\n0.170083 0.494522 0.244590 Zn\n0.163337 0.661517 0.743961 Zn\n0.505478 0.675561 0.244590 Zn\n0.333965 0.997464 0.613055 Zn\n0.663499 0.666035 0.613055 Zn\n0.829009 0.840156 0.624230 P\n0.500614 0.674598 0.634390 P\n0.492089 0.836718 0.134934 P\n0.344629 0.507911 0.134934 P\n0.331350 0.003798 0.216643 P\n0.836718 0.344629 0.634934 P\n0.163282 0.655371 0.134934 P\n0.996202 0.327552 0.216643 P\n0.327552 0.331350 0.716643 P\n0.840156 0.011147 0.124230 P\n0.170991 0.159844 0.124230 P\n0.826016 0.500614 0.134390 P\n0.003798 0.672448 0.716643 P\n0.988853 0.829009 0.124230 P\n0.173984 0.499386 0.634390 P\n0.325402 0.826016 0.634390 P\n0.655371 0.492089 0.634934 P\n0.668650 0.996202 0.716643 P\n0.499386 0.325402 0.134390 P\n0.507911 0.163282 0.634934 P\n0.159844 0.988853 0.624230 P\n0.674598 0.173984 0.134390 P\n0.672448 0.668650 0.216643 P\n0.011147 0.170991 0.624230 P\n0.383844 0.295197 0.662755 O\n0.236254 0.269811 0.663794 O\n0.920714 0.048486 0.225125 O\n0.810673 0.517187 0.965660 O\n0.444299 0.868646 0.237244 O\n0.047343 0.183282 0.458067 O\n0.482813 0.293486 0.965660 O\n0.112830 0.699083 0.181411 O\n0.417117 0.060901 0.134814 O\n0.952657 0.816718 0.958067 O\n0.868646 0.424347 0.737244 O\n0.966443 0.236254 0.163794 O\n0.085554 0.886269 0.121950 O\n0.060901 0.643784 0.634814 O\n0.886269 0.800715 0.621950 O\n0.356216 0.417117 0.634814 O\n0.384650 0.789980 0.659539 O\n0.517187 0.706514 0.465660 O\n0.699083 0.586253 0.681411 O\n0.295197 0.911354 0.162755 O\n0.939099 0.356216 0.134814 O\n0.789980 0.405330 0.159539 O\n0.921486 0.547365 0.173850 O\n0.730189 0.966443 0.663794 O\n0.465848 0.247656 0.242121 O\n0.218193 0.465848 0.742121 O\n0.345088 0.013727 0.391110 O\n0.864061 0.047343 0.958067 O\n0.965775 0.742634 0.196210 O\n0.781807 0.534152 0.242121 O\n0.331360 0.345088 0.891110 O\n0.034225 0.257366 0.696210 O\n0.127772 0.079286 0.225125 O\n0.210020 0.594670 0.659539 O\n0.113731 0.199285 0.121950 O\n0.668640 0.654912 0.391110 O\n0.523031 0.150071 0.463885 O\n0.013727 0.668640 0.891110 O\n0.189327 0.482813 0.465660 O\n0.131354 0.575653 0.237244 O\n0.048486 0.127772 0.725125 O\n0.582883 0.939099 0.634814 O\n0.374121 0.921486 0.673850 O\n0.914446 0.113731 0.621950 O\n0.643784 0.582883 0.134814 O\n0.742634 0.776859 0.696210 O\n0.752344 0.218193 0.242121 O\n0.615350 0.210020 0.159539 O\n0.269811 0.033557 0.163794 O\n0.704803 0.088646 0.662755 O\n0.476969 0.849929 0.963885 O\n0.033557 0.763746 0.663794 O\n0.300917 0.413747 0.181411 O\n0.079286 0.951514 0.725125 O\n0.405330 0.615350 0.659539 O\n0.594670 0.384650 0.159539 O\n0.283939 0.541888 0.163478 O\n0.849929 0.372960 0.463885 O\n0.654912 0.986273 0.891110 O\n0.088646 0.383844 0.162755 O\n0.742050 0.283939 0.663478 O\n0.223141 0.965775 0.696210 O\n0.534152 0.752344 0.742121 O\n0.413747 0.112830 0.681411 O\n0.625879 0.078514 0.173850 O\n0.986273 0.331360 0.391110 O\n0.452635 0.374121 0.173850 O\n0.183282 0.135939 0.958067 O\n0.911354 0.616156 0.662755 O\n0.257366 0.223141 0.196210 O\n0.887170 0.300917 0.681411 O\n0.706514 0.189327 0.965660 O\n0.199285 0.085554 0.621950 O\n0.150071 0.627040 0.963885 O\n0.763746 0.730189 0.163794 O\n0.078514 0.452635 0.673850 O\n0.257950 0.716061 0.163478 O\n0.616156 0.704803 0.162755 O\n0.247656 0.781807 0.742121 O\n0.541888 0.257950 0.663478 O\n0.800715 0.914446 0.121950 O\n0.627040 0.476969 0.463885 O\n0.575653 0.444299 0.737244 O\n0.816718 0.864061 0.458067 O\n0.372960 0.523031 0.963885 O\n0.135939 0.952657 0.458067 O\n0.586253 0.887170 0.181411 O\n0.776859 0.034225 0.196210 O\n0.424347 0.555701 0.237244 O\n0.555701 0.131354 0.737244 O\n0.951514 0.872228 0.225125 O\n0.458112 0.742050 0.163478 O\n0.872228 0.920714 0.725125 O\n0.547365 0.625879 0.673850 O\n0.293486 0.810673 0.465660 O\n0.716061 0.458112 0.663478 O\n",
"nsites": 168,
"nelements": 4,
"elements": [
"K",
"Zn",
"P",
"O"
],
"chemical_system": "K-O-P-Zn",
"density": 3.1103203825586707,
"density_atomic": 0.06572909041898839,
"volume": 2555.9459126710613,
"volume_molar": 9.162063131578451,
"formula_full": "K24 Zn24 P24 O96",
"formula_reduced": "KZnPO4",
"formula_anonymous": "ABCD4",
"energy": -1084.69534295,
"energy_per_atom": -6.456519898511904,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1018.74334295,
"band_gap": 3.763,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0039213,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:52.023000Z",
"spacegroup": 173
},
{
"id": "mp-1200273",
"created_at": "2022-09-04T14:45:19.087268Z",
"structure_string": "H84 C28 S12 N12 O32\n1.0\n22.530059 0.000000 0.000000\n0.000000 5.915742 0.000000\n0.000000 5.041578 12.125378\nH C S N O\n84 28 12 12 32\ndirect\n0.621609 0.601904 0.509069 H\n0.878391 0.601904 0.009069 H\n0.378391 0.398096 0.490931 H\n0.121609 0.398096 0.990931 H\n0.570649 0.828804 0.518354 H\n0.929351 0.828804 0.018354 H\n0.429351 0.171196 0.481646 H\n0.070649 0.171196 0.981646 H\n0.546706 0.612099 0.462159 H\n0.953294 0.612099 0.962159 H\n0.453294 0.387901 0.537841 H\n0.046706 0.387901 0.037841 H\n0.692554 0.930618 0.398803 H\n0.807446 0.930618 0.898803 H\n0.307446 0.069382 0.601197 H\n0.192554 0.069382 0.101197 H\n0.665232 0.182790 0.281187 H\n0.834768 0.182790 0.781187 H\n0.334768 0.817210 0.718813 H\n0.165232 0.817210 0.218813 H\n0.642810 0.144781 0.419244 H\n0.857190 0.144781 0.919244 H\n0.357190 0.855219 0.580756 H\n0.142810 0.855219 0.080756 H\n0.582505 0.648530 0.278822 H\n0.917495 0.648530 0.778822 H\n0.417495 0.351470 0.721178 H\n0.082505 0.351470 0.221178 H\n0.634299 0.889621 0.205346 H\n0.865701 0.889621 0.705346 H\n0.365701 0.110379 0.794654 H\n0.134299 0.110379 0.294654 H\n0.657436 0.636528 0.326776 H\n0.842564 0.636528 0.826776 H\n0.342564 0.363472 0.673224 H\n0.157436 0.363472 0.173224 H\n0.324520 0.222149 0.177703 H\n0.175480 0.222149 0.677703 H\n0.675480 0.777851 0.822297 H\n0.824520 0.777851 0.322297 H\n0.340910 0.914400 0.272574 H\n0.159090 0.914400 0.772574 H\n0.659090 0.085600 0.727426 H\n0.840910 0.085600 0.227426 H\n0.383712 0.166339 0.275557 H\n0.116288 0.166339 0.775557 H\n0.616288 0.833661 0.724443 H\n0.883712 0.833661 0.224443 H\n0.451189 0.387227 0.126556 H\n0.048811 0.387227 0.626556 H\n0.548811 0.612773 0.873444 H\n0.951189 0.612773 0.373444 H\n0.461709 0.289266 0.013950 H\n0.038291 0.289266 0.513950 H\n0.538291 0.710734 0.986050 H\n0.961709 0.710734 0.486050 H\n0.393854 0.435620 0.025985 H\n0.106146 0.435620 0.525985 H\n0.606146 0.564380 0.974015 H\n0.893854 0.564380 0.474015 H\n0.404299 0.939466 0.008262 H\n0.095701 0.939466 0.508262 H\n0.595701 0.060534 0.991738 H\n0.904299 0.060534 0.491738 H\n0.349887 0.793004 0.113672 H\n0.150113 0.793004 0.613672 H\n0.650113 0.206996 0.886328 H\n0.849887 0.206996 0.386328 H\n0.337762 0.098459 0.017080 H\n0.162238 0.098459 0.517080 H\n0.662238 0.901541 0.982920 H\n0.837762 0.901541 0.482920 H\n0.273819 0.499567 0.799541 H\n0.226181 0.499567 0.299541 H\n0.726181 0.500433 0.200459 H\n0.773819 0.500433 0.700459 H\n0.243933 0.195631 0.857094 H\n0.256067 0.195631 0.357094 H\n0.756067 0.804369 0.142906 H\n0.743933 0.804369 0.642906 H\n0.196346 0.455838 0.830702 H\n0.303654 0.455838 0.330702 H\n0.803654 0.544162 0.169298 H\n0.696346 0.544162 0.669298 H\n0.584133 0.722397 0.470034 C\n0.915867 0.722397 0.970034 C\n0.415867 0.277603 0.529966 C\n0.084133 0.277603 0.029966 C\n0.654487 0.051665 0.364357 C\n0.845513 0.051665 0.864357 C\n0.345513 0.948335 0.635643 C\n0.154487 0.948335 0.135643 C\n0.620266 0.757612 0.286174 C\n0.879734 0.757612 0.786174 C\n0.379734 0.242388 0.713826 C\n0.120266 0.242388 0.213826 C\n0.359656 0.093495 0.222317 C\n0.140344 0.093495 0.722317 C\n0.640344 0.906505 0.777683 C\n0.859656 0.906505 0.277683 C\n0.429573 0.312178 0.071737 C\n0.070427 0.312178 0.571737 C\n0.570427 0.687822 0.928263 C\n0.929573 0.687822 0.428263 C\n0.371505 0.966202 0.064228 C\n0.128495 0.966202 0.564228 C\n0.628495 0.033798 0.935772 C\n0.871505 0.033798 0.435772 C\n0.240930 0.380814 0.856651 C\n0.259070 0.380814 0.356651 C\n0.759070 0.619186 0.143349 C\n0.740930 0.619186 0.643349 C\n0.540257 0.113818 0.289819 S\n0.959743 0.113818 0.789819 S\n0.459743 0.886182 0.710181 S\n0.040257 0.886182 0.210181 S\n0.461738 0.837698 0.213946 S\n0.038262 0.837698 0.713946 S\n0.538262 0.162302 0.786054 S\n0.961738 0.162302 0.286054 S\n0.251660 0.625005 0.984494 S\n0.248340 0.625005 0.484494 S\n0.748340 0.374995 0.015506 S\n0.751660 0.374995 0.515506 S\n0.485362 0.934913 0.303676 N\n0.014638 0.934913 0.803676 N\n0.514638 0.065087 0.696324 N\n0.985362 0.065087 0.196324 N\n0.603537 0.893593 0.357385 N\n0.896463 0.893593 0.857385 N\n0.396463 0.106407 0.642615 N\n0.103537 0.106407 0.142615 N\n0.401898 0.070282 0.138639 N\n0.098102 0.070282 0.638639 N\n0.598102 0.929718 0.861361 N\n0.901898 0.929718 0.361361 N\n0.532647 0.235528 0.365064 O\n0.967353 0.235528 0.865064 O\n0.467353 0.764472 0.634936 O\n0.032647 0.764472 0.134936 O\n0.561924 0.247439 0.180045 O\n0.938076 0.247439 0.680045 O\n0.438076 0.752561 0.819955 O\n0.061924 0.752561 0.319955 O\n0.501974 0.849690 0.126892 O\n0.998026 0.849690 0.626892 O\n0.498026 0.150310 0.873108 O\n0.001974 0.150310 0.373108 O\n0.427053 0.620349 0.268232 O\n0.072947 0.620349 0.768232 O\n0.572947 0.379651 0.731768 O\n0.927053 0.379651 0.231768 O\n0.252756 0.360549 0.968181 O\n0.247244 0.360549 0.468181 O\n0.747244 0.639451 0.031819 O\n0.752756 0.639451 0.531819 O\n0.192082 0.725287 0.950542 O\n0.307918 0.725287 0.450542 O\n0.807918 0.274713 0.049458 O\n0.692082 0.274713 0.549458 O\n0.299288 0.772486 0.914846 O\n0.200712 0.772486 0.414846 O\n0.700712 0.227514 0.085154 O\n0.799288 0.227514 0.585154 O\n0.262498 0.542287 0.103105 O\n0.237502 0.542287 0.603105 O\n0.737502 0.457713 0.896895 O\n0.762498 0.457713 0.396895 O\n",
"nsites": 168,
"nelements": 5,
"elements": [
"H",
"C",
"S",
"N",
"O"
],
"chemical_system": "C-H-N-O-S",
"density": 1.5266689726571467,
"density_atomic": 0.10395429592280789,
"volume": 1616.0948281035905,
"volume_molar": 5.793065795445135,
"formula_full": "H84 C28 S12 N12 O32",
"formula_reduced": "H21C7S3N3O8",
"formula_anonymous": "A3B3C7D8E21",
"energy": -945.64301651,
"energy_per_atom": -5.6288274792261905,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -919.32701651,
"band_gap": 3.4663,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0079358,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:59.674000Z",
"spacegroup": 14
},
{
"id": "mp-653763",
"created_at": "2022-09-04T14:43:21.242536Z",
"structure_string": "Si56 O112\n1.0\n7.008404 -11.402020 0.000000\n7.008404 11.402020 0.000000\n0.000000 0.000000 20.855891\nSi O\n56 112\ndirect\n0.548747 0.451253 0.308199 Si\n0.048747 0.951253 0.691801 Si\n0.558694 0.815079 0.936050 Si\n0.315079 0.058694 0.936050 Si\n0.221973 0.355614 0.184803 Si\n0.050488 0.949512 0.945864 Si\n0.528202 0.471798 0.818909 Si\n0.364050 0.864050 0.876316 Si\n0.028202 0.971798 0.181091 Si\n0.135950 0.635950 0.876316 Si\n0.971798 0.028202 0.818909 Si\n0.182843 0.431721 0.692872 Si\n0.355614 0.221973 0.815197 Si\n0.431721 0.182843 0.307128 Si\n0.278027 0.144386 0.184803 Si\n0.317157 0.068279 0.692872 Si\n0.471798 0.528202 0.181091 Si\n0.644386 0.778027 0.184803 Si\n0.134378 0.634378 0.723698 Si\n0.645125 0.780588 0.431007 Si\n0.855614 0.721973 0.184803 Si\n0.865622 0.365622 0.276302 Si\n0.068279 0.317157 0.307128 Si\n0.721973 0.855614 0.815197 Si\n0.815079 0.558694 0.063950 Si\n0.466456 0.533544 0.432177 Si\n0.682843 0.931721 0.307128 Si\n0.684921 0.941306 0.063950 Si\n0.219412 0.354875 0.431007 Si\n0.966456 0.033544 0.567823 Si\n0.550488 0.449512 0.054136 Si\n0.778027 0.644386 0.815197 Si\n0.144386 0.278027 0.815197 Si\n0.280588 0.145125 0.431007 Si\n0.941306 0.684921 0.936050 Si\n0.780588 0.645125 0.568993 Si\n0.951253 0.048747 0.308199 Si\n0.058694 0.315079 0.063950 Si\n0.931721 0.682843 0.692872 Si\n0.533544 0.466456 0.567823 Si\n0.441306 0.184921 0.063950 Si\n0.568279 0.817157 0.692872 Si\n0.817157 0.568279 0.307128 Si\n0.854875 0.719412 0.431007 Si\n0.864050 0.364050 0.123684 Si\n0.449512 0.550488 0.945864 Si\n0.354875 0.219412 0.568993 Si\n0.719412 0.854875 0.568993 Si\n0.634378 0.134378 0.276302 Si\n0.033544 0.966456 0.432177 Si\n0.635950 0.135950 0.123684 Si\n0.145125 0.280588 0.568993 Si\n0.365622 0.865622 0.723698 Si\n0.184921 0.441306 0.936050 Si\n0.949512 0.050488 0.054136 Si\n0.451253 0.548747 0.691801 Si\n0.360637 0.973166 0.690650 O\n0.648381 0.033414 0.090468 O\n0.495024 0.317509 0.301125 O\n0.522306 0.477694 0.125755 O\n0.250000 0.250000 0.576616 O\n0.001366 0.998634 0.748845 O\n0.995024 0.817509 0.698875 O\n0.526834 0.139363 0.309350 O\n0.973166 0.360637 0.309350 O\n0.336081 0.472528 0.175626 O\n0.472528 0.336081 0.824374 O\n0.163319 0.348742 0.880898 O\n0.501781 0.684293 0.955936 O\n0.888025 0.388025 0.199813 O\n0.750000 0.250000 0.112962 O\n0.026834 0.639363 0.690650 O\n0.362368 0.145848 0.373813 O\n0.148381 0.533414 0.909532 O\n0.651258 0.836681 0.880898 O\n0.663919 0.527472 0.824374 O\n0.998634 0.001366 0.251155 O\n0.867777 0.651829 0.245834 O\n0.157412 0.342588 0.500000 O\n0.498219 0.315707 0.044064 O\n0.639363 0.026834 0.309350 O\n0.473166 0.860637 0.690650 O\n0.637632 0.854152 0.626187 O\n0.386911 0.113089 0.000000 O\n0.651829 0.867777 0.754166 O\n0.315707 0.498219 0.955936 O\n0.476083 0.330529 0.572804 O\n0.815707 0.998219 0.044064 O\n0.477694 0.522306 0.874245 O\n0.860637 0.473166 0.309350 O\n0.351619 0.966586 0.909532 O\n0.145848 0.362368 0.626187 O\n0.632223 0.848171 0.245834 O\n0.682491 0.504976 0.301125 O\n0.851619 0.466586 0.090468 O\n0.348171 0.132223 0.245834 O\n0.984480 0.015520 0.376374 O\n0.354152 0.137632 0.626187 O\n0.842588 0.657412 0.500000 O\n0.023917 0.169471 0.572804 O\n0.976083 0.830529 0.427196 O\n0.027472 0.163919 0.824374 O\n0.862368 0.645848 0.626187 O\n0.000000 0.000000 0.500000 O\n0.501366 0.498634 0.251155 O\n0.484480 0.515520 0.623626 O\n0.139363 0.526834 0.690650 O\n0.684293 0.501781 0.044064 O\n0.854152 0.637632 0.373813 O\n0.250000 0.250000 0.196936 O\n0.317509 0.495024 0.698875 O\n0.250000 0.750000 0.711884 O\n0.250000 0.750000 0.887038 O\n0.966586 0.351619 0.090468 O\n0.645848 0.862368 0.373813 O\n0.663319 0.848742 0.119102 O\n0.498634 0.501366 0.748845 O\n0.830529 0.976083 0.572804 O\n0.750000 0.750000 0.196936 O\n0.504976 0.682491 0.698875 O\n0.367777 0.151829 0.754166 O\n0.515520 0.484480 0.376374 O\n0.250000 0.250000 0.803064 O\n0.466586 0.851619 0.909532 O\n0.527472 0.663919 0.175626 O\n0.500000 0.500000 0.500000 O\n0.342588 0.157412 0.500000 O\n0.000000 0.000000 0.000000 O\n0.336681 0.151258 0.880898 O\n0.750000 0.750000 0.576616 O\n0.836081 0.972528 0.824374 O\n0.004976 0.182491 0.301125 O\n0.137632 0.354152 0.373813 O\n0.169471 0.023917 0.427196 O\n0.886911 0.613089 0.000000 O\n0.848742 0.663319 0.880898 O\n0.750000 0.750000 0.423384 O\n0.613089 0.886911 0.000000 O\n0.848171 0.632223 0.754166 O\n0.836681 0.651258 0.119102 O\n0.151258 0.336681 0.119102 O\n0.817509 0.995024 0.301125 O\n0.972528 0.836081 0.175626 O\n0.022306 0.977694 0.874245 O\n0.132223 0.348171 0.754166 O\n0.250000 0.250000 0.423384 O\n0.033414 0.648381 0.909532 O\n0.151829 0.367777 0.245834 O\n0.182491 0.004976 0.698875 O\n0.001781 0.184293 0.044064 O\n0.015520 0.984480 0.623626 O\n0.111975 0.611975 0.800187 O\n0.388025 0.888025 0.800187 O\n0.500000 0.500000 0.000000 O\n0.750000 0.250000 0.288116 O\n0.977694 0.022306 0.125755 O\n0.533414 0.148381 0.090468 O\n0.184293 0.001781 0.955936 O\n0.750000 0.750000 0.803064 O\n0.669471 0.523917 0.572804 O\n0.611975 0.111975 0.199813 O\n0.657412 0.842588 0.500000 O\n0.523917 0.669471 0.427196 O\n0.998219 0.815707 0.955936 O\n0.348742 0.163319 0.119102 O\n0.163919 0.027472 0.175626 O\n0.330529 0.476083 0.427196 O\n0.113089 0.386911 0.000000 O\n",
"nsites": 168,
"nelements": 2,
"elements": [
"Si",
"O"
],
"chemical_system": "O-Si",
"density": 1.6762487191749467,
"density_atomic": 0.050402213585560886,
"volume": 3333.186938601607,
"volume_molar": 11.948167216459733,
"formula_full": "Si56 O112",
"formula_reduced": "SiO2",
"formula_anonymous": "AB2",
"energy": -1403.9671193,
"energy_per_atom": -8.356947138690476,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1327.0231193,
"band_gap": 5.3421,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001189,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:08.160000Z",
"spacegroup": 67
},
{
"id": "mp-667376",
"created_at": "2022-09-04T14:47:58.688113Z",
"structure_string": "Si56 O112\n1.0\n4.249876 -12.539065 0.000000\n4.249876 12.539065 0.000000\n0.000000 0.000000 29.168315\nSi O\n56 112\ndirect\n0.590686 0.043487 0.607971 Si\n0.171239 0.458005 0.539185 Si\n0.490404 0.144495 0.941707 Si\n0.090686 0.543487 0.892029 Si\n0.081943 0.537793 0.199649 Si\n0.037793 0.581943 0.699649 Si\n0.456513 0.909314 0.892029 Si\n0.385985 0.245707 0.607707 Si\n0.084082 0.295898 0.300230 Si\n0.956513 0.409314 0.607971 Si\n0.254293 0.114015 0.892293 Si\n0.462207 0.918057 0.199649 Si\n0.328761 0.041995 0.039185 Si\n0.918057 0.462207 0.800351 Si\n0.245707 0.385985 0.392293 Si\n0.795898 0.584082 0.800230 Si\n0.885985 0.745707 0.892293 Si\n0.297597 0.346544 0.948570 Si\n0.855505 0.509596 0.941707 Si\n0.009596 0.355505 0.441707 Si\n0.541995 0.828761 0.539185 Si\n0.754293 0.614015 0.607707 Si\n0.543487 0.090686 0.107971 Si\n0.614015 0.754293 0.392293 Si\n0.537793 0.081943 0.800351 Si\n0.043487 0.590686 0.392029 Si\n0.584082 0.795898 0.199770 Si\n0.355505 0.009596 0.558293 Si\n0.418057 0.962207 0.699649 Si\n0.797597 0.846544 0.551430 Si\n0.671239 0.958005 0.960815 Si\n0.828761 0.541995 0.460815 Si\n0.702403 0.653456 0.051430 Si\n0.144495 0.490404 0.058293 Si\n0.041995 0.328761 0.960815 Si\n0.909314 0.456513 0.107971 Si\n0.415918 0.204102 0.800230 Si\n0.653456 0.702403 0.948570 Si\n0.153456 0.202403 0.551430 Si\n0.990404 0.644495 0.558293 Si\n0.509596 0.855505 0.058293 Si\n0.409314 0.956513 0.392029 Si\n0.915918 0.704102 0.699770 Si\n0.458005 0.171239 0.460815 Si\n0.644495 0.990404 0.441707 Si\n0.204102 0.415918 0.199770 Si\n0.958005 0.671239 0.039185 Si\n0.202403 0.153456 0.448570 Si\n0.114015 0.254293 0.107707 Si\n0.745707 0.885985 0.107707 Si\n0.295898 0.084082 0.699770 Si\n0.846544 0.797597 0.448570 Si\n0.581943 0.037793 0.300351 Si\n0.704102 0.915918 0.300230 Si\n0.346544 0.297597 0.051430 Si\n0.962207 0.418057 0.300351 Si\n0.582376 0.916144 0.189649 O\n0.468458 0.003035 0.338622 O\n0.175672 0.405839 0.082093 O\n0.801334 0.776310 0.916286 O\n0.094161 0.324328 0.417907 O\n0.173575 0.173575 0.500000 O\n0.913385 0.086615 0.103986 O\n0.485677 0.919196 0.418520 O\n0.326425 0.326425 0.000000 O\n0.974431 0.025569 0.572496 O\n0.496807 0.003193 0.750000 O\n0.675672 0.905839 0.417907 O\n0.049328 0.387441 0.496217 O\n0.889132 0.526312 0.416194 O\n0.450672 0.112559 0.996217 O\n0.526312 0.889132 0.583806 O\n0.496965 0.031542 0.161378 O\n0.417624 0.083856 0.810351 O\n0.191160 0.808840 0.565831 O\n0.025569 0.974431 0.427504 O\n0.594161 0.824328 0.082093 O\n0.086615 0.913385 0.896014 O\n0.860417 0.139583 0.973840 O\n0.416144 0.082376 0.689649 O\n0.389132 0.026312 0.083806 O\n0.014323 0.580804 0.918520 O\n0.808840 0.191160 0.434169 O\n0.996965 0.531542 0.338622 O\n0.269636 0.730364 0.197483 O\n0.639583 0.360417 0.473840 O\n0.801922 0.669169 0.661489 O\n0.083856 0.417624 0.189649 O\n0.531542 0.996965 0.661378 O\n0.514323 0.080804 0.581480 O\n0.308840 0.691160 0.065831 O\n0.387441 0.049328 0.503783 O\n0.917624 0.583856 0.689649 O\n0.336889 0.163111 0.750000 O\n0.669169 0.801922 0.338511 O\n0.163111 0.336889 0.250000 O\n0.276310 0.301334 0.416286 O\n0.419196 0.985677 0.918520 O\n0.698078 0.830831 0.161489 O\n0.583856 0.917624 0.310351 O\n0.673575 0.673575 0.000000 O\n0.730364 0.269636 0.802517 O\n0.985677 0.419196 0.081480 O\n0.769636 0.230364 0.302517 O\n0.663420 0.832005 0.949684 O\n0.896627 0.103373 0.302469 O\n0.360417 0.639583 0.526160 O\n0.330831 0.198078 0.661489 O\n0.292201 0.707799 0.894300 O\n0.612559 0.950672 0.496217 O\n0.603373 0.396627 0.802469 O\n0.707799 0.292201 0.105700 O\n0.031542 0.496965 0.838622 O\n0.103373 0.896627 0.697531 O\n0.830831 0.698078 0.838511 O\n0.832005 0.663420 0.050316 O\n0.503035 0.968458 0.838622 O\n0.405839 0.175672 0.917907 O\n0.396627 0.603373 0.197531 O\n0.167995 0.336580 0.949684 O\n0.996807 0.503193 0.750000 O\n0.332005 0.163420 0.449684 O\n0.691160 0.308840 0.934169 O\n0.198666 0.223690 0.083714 O\n0.223690 0.198666 0.916286 O\n0.836889 0.663111 0.750000 O\n0.586615 0.413385 0.603986 O\n0.207799 0.792201 0.394300 O\n0.723690 0.698666 0.583714 O\n0.549328 0.887441 0.003783 O\n0.663111 0.836889 0.250000 O\n0.950672 0.612559 0.503783 O\n0.610868 0.973688 0.916194 O\n0.110868 0.473688 0.583806 O\n0.324328 0.094161 0.582093 O\n0.230364 0.769636 0.697483 O\n0.503193 0.996807 0.250000 O\n0.169169 0.301922 0.161489 O\n0.887441 0.549328 0.996217 O\n0.916144 0.582376 0.810351 O\n0.301334 0.276310 0.583714 O\n0.198078 0.330831 0.338511 O\n0.026312 0.389132 0.916194 O\n0.919196 0.485677 0.581480 O\n0.474431 0.525569 0.927504 O\n0.139583 0.860417 0.026160 O\n0.473688 0.110868 0.416194 O\n0.968458 0.503035 0.161378 O\n0.776310 0.801334 0.083714 O\n0.080804 0.514323 0.418520 O\n0.973688 0.610868 0.083806 O\n0.698666 0.723690 0.416286 O\n0.301922 0.169169 0.838511 O\n0.836580 0.667995 0.449684 O\n0.905839 0.675672 0.582093 O\n0.112559 0.450672 0.003783 O\n0.525569 0.474431 0.072496 O\n0.163420 0.332005 0.550316 O\n0.792201 0.207799 0.605700 O\n0.580804 0.014323 0.081480 O\n0.824328 0.594161 0.917907 O\n0.413385 0.586615 0.396014 O\n0.826425 0.826425 0.500000 O\n0.082376 0.416144 0.310351 O\n0.336580 0.167995 0.050316 O\n0.667995 0.836580 0.550316 O\n0.003193 0.496807 0.250000 O\n0.003035 0.468458 0.661378 O\n",
"nsites": 168,
"nelements": 2,
"elements": [
"Si",
"O"
],
"chemical_system": "O-Si",
"density": 1.7972785073941469,
"density_atomic": 0.05404139264428783,
"volume": 3108.728176303902,
"volume_molar": 11.14357063230964,
"formula_full": "Si56 O112",
"formula_reduced": "SiO2",
"formula_anonymous": "AB2",
"energy": -1404.84700201,
"energy_per_atom": -8.36218453577381,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1327.90300201,
"band_gap": 5.3897,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 7.81e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:24.930000Z",
"spacegroup": 64
},
{
"id": "mp-1204558",
"created_at": "2022-09-04T14:43:20.443489Z",
"structure_string": "Bi4 Ru20 C72 O72\n1.0\n11.664139 -0.002798 0.068432\n2.811609 15.885379 4.796122\n0.013332 0.011850 18.005778\nBi Ru C O\n4 20 72 72\ndirect\n0.612931 0.787266 0.243197 Bi\n0.387069 0.212734 0.756803 Bi\n0.997111 0.765600 0.752517 Bi\n0.002889 0.234400 0.247483 Bi\n0.756871 0.886612 0.143626 Ru\n0.243129 0.113388 0.856374 Ru\n0.832829 0.699292 0.219279 Ru\n0.167171 0.300708 0.780721 Ru\n0.501420 0.819444 0.371147 Ru\n0.498580 0.180556 0.628853 Ru\n0.375616 0.797906 0.228344 Ru\n0.624384 0.202094 0.771656 Ru\n0.396164 0.668623 0.378667 Ru\n0.603836 0.331377 0.621333 Ru\n0.807702 0.873305 0.656844 Ru\n0.192298 0.126695 0.343156 Ru\n0.819882 0.683421 0.717910 Ru\n0.180118 0.316579 0.282090 Ru\n0.092537 0.787981 0.884137 Ru\n0.907463 0.212019 0.115863 Ru\n0.228619 0.781436 0.736339 Ru\n0.771381 0.218564 0.263661 Ru\n0.280329 0.645904 0.884817 Ru\n0.719671 0.354096 0.115183 Ru\n0.652563 0.991403 0.122641 C\n0.347437 0.008597 0.877359 C\n0.896351 0.904314 0.086679 C\n0.103649 0.095686 0.913321 C\n0.684725 0.859138 0.058697 C\n0.315275 0.140862 0.941303 C\n0.819715 0.909390 0.233960 C\n0.180285 0.090610 0.766040 C\n0.849817 0.584142 0.279151 C\n0.150183 0.415858 0.720849 C\n0.978497 0.706002 0.168082 C\n0.021503 0.293998 0.831918 C\n0.889532 0.725305 0.309818 C\n0.110468 0.274695 0.690182 C\n0.755845 0.670496 0.136781 C\n0.244155 0.329504 0.863219 C\n0.397890 0.843650 0.447957 C\n0.602110 0.156350 0.552043 C\n0.554871 0.924306 0.345621 C\n0.445129 0.075694 0.654379 C\n0.623918 0.753334 0.438357 C\n0.376082 0.246666 0.561643 C\n0.212491 0.814759 0.244351 C\n0.787509 0.185241 0.755649 C\n0.368577 0.894444 0.140804 C\n0.631423 0.105556 0.859196 C\n0.378638 0.718555 0.173697 C\n0.621362 0.281445 0.826303 C\n0.259639 0.731275 0.411965 C\n0.740361 0.268725 0.588035 C\n0.524379 0.611053 0.333767 C\n0.475621 0.388947 0.666233 C\n0.304060 0.592960 0.357560 C\n0.695940 0.407040 0.642440 C\n0.454758 0.614530 0.483422 C\n0.545242 0.385470 0.516578 C\n0.858989 0.977567 0.646252 C\n0.141011 0.022433 0.353748 C\n0.663437 0.897534 0.595647 C\n0.336563 0.102466 0.404353 C\n0.728951 0.884167 0.750227 C\n0.271049 0.115833 0.249773 C\n0.897576 0.859753 0.568113 C\n0.102424 0.140247 0.431887 C\n0.863166 0.564932 0.764881 C\n0.136834 0.435068 0.235119 C\n0.669455 0.692385 0.669211 C\n0.330545 0.307615 0.330789 C\n0.905463 0.672317 0.626723 C\n0.094537 0.327683 0.373277 C\n0.753102 0.694676 0.814923 C\n0.246898 0.305324 0.185077 C\n0.185656 0.813349 0.958766 C\n0.814344 0.186651 0.041234 C\n0.986641 0.891221 0.864728 C\n0.013359 0.108779 0.135272 C\n0.005743 0.716371 0.950595 C\n0.994257 0.283629 0.049405 C\n0.384274 0.796720 0.751557 C\n0.615726 0.203280 0.248443 C\n0.186522 0.880935 0.651900 C\n0.813478 0.119065 0.348100 C\n0.258290 0.707916 0.675377 C\n0.741710 0.292084 0.324623 C\n0.384713 0.709263 0.918418 C\n0.615287 0.290737 0.081582 C\n0.165928 0.589861 0.853254 C\n0.834072 0.410139 0.146746 C\n0.275010 0.575706 0.988954 C\n0.724990 0.424294 0.011046 C\n0.405718 0.583391 0.844088 C\n0.594282 0.416609 0.155912 C\n0.590495 0.055474 0.110792 O\n0.409505 0.944526 0.889208 O\n0.979186 0.915443 0.052329 O\n0.020814 0.084557 0.947671 O\n0.641664 0.845836 0.006987 O\n0.358336 0.154164 0.993013 O\n0.854573 0.927552 0.285670 O\n0.145427 0.072448 0.714330 O\n0.865230 0.513786 0.314445 O\n0.134770 0.486214 0.685555 O\n0.067377 0.708183 0.139439 O\n0.932623 0.291817 0.860561 O\n0.923828 0.735244 0.365961 O\n0.076172 0.264756 0.634039 O\n0.710915 0.648043 0.091418 O\n0.289085 0.351957 0.908582 O\n0.344406 0.860986 0.497591 O\n0.655594 0.139014 0.502409 O\n0.586122 0.988981 0.331383 O\n0.413878 0.011019 0.668617 O\n0.699961 0.714207 0.482337 O\n0.300039 0.285793 0.517663 O\n0.111265 0.825933 0.245374 O\n0.888735 0.174067 0.754626 O\n0.360388 0.953099 0.086689 O\n0.639612 0.046901 0.913311 O\n0.379189 0.669224 0.139658 O\n0.620811 0.330776 0.860342 O\n0.175061 0.759967 0.435608 O\n0.824939 0.240033 0.564392 O\n0.593168 0.566808 0.310466 O\n0.406832 0.433192 0.689534 O\n0.249214 0.545819 0.346001 O\n0.750786 0.454181 0.653999 O\n0.492153 0.580025 0.546031 O\n0.507847 0.419975 0.453969 O\n0.887656 0.041740 0.639616 O\n0.112344 0.958260 0.360384 O\n0.578974 0.914194 0.556917 O\n0.421026 0.085806 0.443083 O\n0.682025 0.895991 0.803802 O\n0.317975 0.104009 0.196198 O\n0.949456 0.856890 0.513833 O\n0.050544 0.143110 0.486167 O\n0.885697 0.492784 0.791619 O\n0.114303 0.507216 0.208381 O\n0.578747 0.695057 0.642114 O\n0.421253 0.304943 0.357886 O\n0.957631 0.661797 0.574655 O\n0.042369 0.338203 0.425345 O\n0.714992 0.696865 0.873767 O\n0.285008 0.303135 0.126233 O\n0.230152 0.833622 0.006384 O\n0.769848 0.166378 0.993616 O\n0.924212 0.955509 0.854739 O\n0.075788 0.044491 0.145261 O\n0.952044 0.672343 0.993501 O\n0.047956 0.327657 0.006499 O\n0.480406 0.807135 0.752718 O\n0.519594 0.192865 0.247282 O\n0.164301 0.941140 0.599560 O\n0.835699 0.058860 0.400440 O\n0.277535 0.663060 0.636443 O\n0.722465 0.336940 0.363557 O\n0.453463 0.738717 0.942531 O\n0.546537 0.261283 0.057469 O\n0.106178 0.545730 0.841435 O\n0.893822 0.454270 0.158565 O\n0.271846 0.529938 0.050553 O\n0.728154 0.470062 0.949447 O\n0.481676 0.545066 0.820179 O\n0.518324 0.454934 0.179821 O\n",
"nsites": 168,
"nelements": 4,
"elements": [
"Bi",
"Ru",
"C",
"O"
],
"chemical_system": "Bi-C-O-Ru",
"density": 2.426309989264328,
"density_atomic": 0.05036358044567134,
"volume": 3335.74377582679,
"volume_molar": 11.957332474596914,
"formula_full": "Bi4 Ru20 C72 O72",
"formula_reduced": "BiRu5(CO)18",
"formula_anonymous": "AB5C18D18",
"energy": -1373.4697982700002,
"energy_per_atom": -8.175415465892858,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1324.00579827,
"band_gap": 0.4697,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 4.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:12.650000Z",
"spacegroup": 2
},
{
"id": "mp-650814",
"created_at": "2022-09-04T14:46:24.210542Z",
"structure_string": "Ga8 Re16 C72 O72\n1.0\n-7.050891 7.050891 14.599052\n7.050891 -7.050891 14.599052\n7.050891 7.050891 -14.599052\nGa Re C O\n8 16 72 72\ndirect\n0.168412 0.111133 0.334387 Ga\n0.611133 0.776746 0.942722 Ga\n0.334024 0.668412 0.557278 Ga\n0.831589 0.888867 0.665613 Ga\n0.665976 0.331588 0.442722 Ga\n0.388867 0.223254 0.057278 Ga\n0.276746 0.834024 0.165613 Ga\n0.723254 0.165976 0.834387 Ga\n0.208638 0.171296 0.827731 Re\n0.880907 0.708638 0.537342 Re\n0.832539 0.082539 0.750000 Re\n0.167461 0.917461 0.250000 Re\n0.791362 0.828704 0.172269 Re\n0.843565 0.380907 0.672269 Re\n0.722313 0.972313 0.750000 Re\n0.671296 0.343565 0.962658 Re\n0.119093 0.291362 0.462658 Re\n0.328704 0.656435 0.037342 Re\n0.582539 0.332539 0.250000 Re\n0.472313 0.222313 0.250000 Re\n0.156435 0.619093 0.327731 Re\n0.417461 0.667461 0.750000 Re\n0.277687 0.027687 0.250000 Re\n0.527687 0.777687 0.750000 Re\n0.237726 0.567359 0.263120 C\n0.195761 0.025394 0.763120 C\n0.907787 0.332244 0.589578 C\n0.293398 0.125369 0.769238 C\n0.850684 0.033694 0.938536 C\n0.477984 0.775775 0.610876 C\n0.706602 0.874631 0.230762 C\n0.024160 0.793398 0.668029 C\n0.632892 0.022016 0.797791 C\n0.806726 0.232998 0.585258 C\n0.762274 0.432641 0.736880 C\n0.373864 0.803221 0.840616 C\n0.537395 0.466752 0.340616 C\n0.911987 0.571768 0.434060 C\n0.088013 0.428232 0.565940 C\n0.335101 0.132892 0.110876 C\n0.275166 0.592435 0.620248 C\n0.625369 0.356131 0.831971 C\n0.595158 0.912147 0.561464 C\n0.721468 0.306726 0.073728 C\n0.071768 0.137708 0.659781 C\n0.845081 0.224834 0.817269 C\n0.275775 0.164899 0.297791 C\n0.374631 0.643869 0.168029 C\n0.472187 0.654919 0.879752 C\n0.977927 0.411987 0.840219 C\n0.966752 0.126136 0.929357 C\n0.832244 0.742666 0.424457 C\n0.022073 0.588013 0.159781 C\n0.522016 0.224225 0.389124 C\n0.637708 0.477927 0.065940 C\n0.033248 0.873864 0.070643 C\n0.757334 0.681791 0.089578 C\n0.092213 0.667756 0.410422 C\n0.193274 0.767002 0.414742 C\n0.907565 0.027813 0.682731 C\n0.474606 0.737726 0.170367 C\n0.928232 0.862292 0.340219 C\n0.724225 0.835101 0.702209 C\n0.664899 0.867108 0.889124 C\n0.696779 0.037395 0.570643 C\n0.466306 0.904842 0.816990 C\n0.804239 0.974606 0.236880 C\n0.147740 0.221468 0.914742 C\n0.527813 0.345081 0.120248 C\n0.303221 0.962605 0.429357 C\n0.856131 0.524160 0.730762 C\n0.626136 0.196779 0.159384 C\n0.362292 0.522073 0.934060 C\n0.412147 0.350684 0.316990 C\n0.462605 0.533248 0.659384 C\n0.154919 0.775166 0.182731 C\n0.092435 0.972187 0.317269 C\n0.732998 0.647740 0.426272 C\n0.167756 0.257334 0.575543 C\n0.278532 0.693274 0.926272 C\n0.367108 0.977984 0.202209 C\n0.932641 0.695761 0.670367 C\n0.818209 0.407787 0.075543 C\n0.404842 0.087853 0.438536 C\n0.852260 0.778532 0.085258 C\n0.143869 0.475840 0.269238 C\n0.181791 0.592213 0.924457 C\n0.587853 0.649316 0.683010 C\n0.975840 0.206602 0.331971 C\n0.267002 0.352260 0.573728 C\n0.242666 0.318209 0.910422 C\n0.149316 0.966306 0.061464 C\n0.724834 0.407565 0.379752 C\n0.525394 0.262274 0.829633 C\n0.533694 0.095158 0.183010 C\n0.067359 0.304239 0.329633 C\n0.944883 0.306885 0.542459 O\n0.142745 0.690615 0.143415 O\n0.486717 0.453709 0.606641 O\n0.253997 0.078318 0.031098 O\n0.076070 0.930805 0.950635 O\n0.619923 0.013283 0.466992 O\n0.353313 0.387132 0.639656 O\n0.953709 0.847068 0.966992 O\n0.810337 0.058861 0.274941 O\n0.374565 0.423930 0.354734 O\n0.547220 0.222899 0.468902 O\n0.141094 0.394250 0.239526 O\n0.055117 0.693115 0.457541 O\n0.990934 0.119406 0.561486 O\n0.430805 0.980170 0.854734 O\n0.746003 0.921682 0.968902 O\n0.858906 0.605750 0.760474 O\n0.097576 0.555117 0.862001 O\n0.513283 0.546291 0.393359 O\n0.894250 0.154724 0.253156 O\n0.646687 0.612868 0.360344 O\n0.752524 0.286343 0.139656 O\n0.441139 0.216080 0.751476 O\n0.190615 0.547200 0.547870 O\n0.380594 0.442081 0.871528 O\n0.380077 0.986717 0.533008 O\n0.722899 0.753997 0.675680 O\n0.809385 0.452800 0.452130 O\n0.401568 0.641094 0.246844 O\n0.902424 0.444883 0.137999 O\n0.035396 0.310337 0.251476 O\n0.519830 0.874565 0.450635 O\n0.923930 0.069195 0.049365 O\n0.942081 0.570552 0.061486 O\n0.625435 0.576070 0.645266 O\n0.500670 0.357255 0.047870 O\n0.952800 0.000670 0.643415 O\n0.598432 0.358906 0.753156 O\n0.193115 0.235575 0.637999 O\n0.452780 0.777101 0.531098 O\n0.345276 0.098432 0.739526 O\n0.499330 0.642745 0.952130 O\n0.569195 0.019830 0.145265 O\n0.189663 0.941139 0.725059 O\n0.857255 0.309385 0.856585 O\n0.558861 0.783920 0.248524 O\n0.112868 0.252524 0.966180 O\n0.070552 0.509066 0.628472 O\n0.057919 0.429448 0.938514 O\n0.652932 0.119923 0.106641 O\n0.929448 0.490934 0.371528 O\n0.735575 0.597576 0.042459 O\n0.964604 0.689663 0.748524 O\n0.578318 0.047220 0.824320 O\n0.283920 0.535396 0.225059 O\n0.347068 0.880077 0.893359 O\n0.264425 0.402424 0.957541 O\n0.619406 0.557919 0.128472 O\n0.806885 0.764425 0.362001 O\n0.480170 0.125435 0.549365 O\n0.654724 0.901568 0.260474 O\n0.277101 0.246003 0.324320 O\n0.786343 0.146687 0.533820 O\n0.009066 0.880594 0.438514 O\n0.247476 0.713657 0.860344 O\n0.047200 0.999330 0.356585 O\n0.046291 0.152932 0.033008 O\n0.421682 0.952780 0.175680 O\n0.213657 0.853313 0.466180 O\n0.887132 0.747476 0.033820 O\n0.105750 0.845276 0.746844 O\n0.716080 0.464604 0.774941 O\n",
"nsites": 168,
"nelements": 4,
"elements": [
"Ga",
"Re",
"C",
"O"
],
"chemical_system": "C-Ga-O-Re",
"density": 3.1766436491412353,
"density_atomic": 0.057867754858035914,
"volume": 2903.171211880365,
"volume_molar": 10.406729576382943,
"formula_full": "Ga8 Re16 C72 O72",
"formula_reduced": "GaRe2(CO)9",
"formula_anonymous": "AB2C9D9",
"energy": -1408.24469128,
"energy_per_atom": -8.382408876666668,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1358.78069128,
"band_gap": 2.8405,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003047,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:36.057000Z",
"spacegroup": 88
},
{
"id": "mp-1229321",
"created_at": "2022-09-04T14:45:19.988261Z",
"structure_string": "Cs12 Mg12 P36 O108\n1.0\n-0.020107 0.000000 -12.205859\n0.000000 -12.258575 0.000000\n-18.389860 0.000000 2.182228\nCs Mg P O\n12 12 36 108\ndirect\n0.004073 0.133025 0.419176 Cs\n0.504073 0.866975 0.419176 Cs\n0.896585 0.735792 0.501326 Cs\n0.396585 0.264208 0.501326 Cs\n0.198261 0.110509 0.082570 Cs\n0.698261 0.889491 0.082570 Cs\n0.159394 0.621066 0.907883 Cs\n0.659394 0.378934 0.907883 Cs\n0.319717 0.700071 0.188385 Cs\n0.819717 0.299929 0.188385 Cs\n0.272729 0.233381 0.807431 Cs\n0.772729 0.766619 0.807431 Cs\n0.091139 0.963045 0.625315 Mg\n0.591139 0.036955 0.625315 Mg\n0.648599 0.562773 0.369378 Mg\n0.148599 0.437227 0.369378 Mg\n0.000529 0.923753 0.960813 Mg\n0.500529 0.076247 0.960813 Mg\n0.067790 0.462588 0.704794 Mg\n0.567790 0.537412 0.704794 Mg\n0.184467 0.934973 0.299476 Mg\n0.684467 0.065027 0.299476 Mg\n0.493943 0.579248 0.032061 Mg\n0.993943 0.420752 0.032061 Mg\n0.063805 0.416477 0.532120 P\n0.563805 0.583523 0.532120 P\n0.646028 0.605852 0.191848 P\n0.146028 0.394148 0.191848 P\n0.711105 0.795822 0.288636 P\n0.211105 0.204178 0.288636 P\n0.307339 0.578659 0.722930 P\n0.807339 0.421341 0.722930 P\n0.462480 0.810388 0.943529 P\n0.962480 0.189612 0.943529 P\n0.112435 0.722564 0.702179 P\n0.612435 0.277436 0.702179 P\n0.911998 0.924961 0.274918 P\n0.411998 0.075039 0.274918 P\n0.697074 0.300783 0.386088 P\n0.197074 0.699217 0.386088 P\n0.259523 0.942209 0.925715 P\n0.759523 0.057791 0.925715 P\n0.893273 0.440461 0.406634 P\n0.393273 0.559539 0.406634 P\n0.851989 0.077487 0.608277 P\n0.351989 0.922513 0.608277 P\n0.973455 0.689430 0.050668 P\n0.473455 0.310570 0.050668 P\n0.697167 0.102364 0.474510 P\n0.197167 0.897636 0.474510 P\n0.045102 0.223801 0.627611 P\n0.545102 0.776199 0.627611 P\n0.467257 0.613881 0.854980 P\n0.967257 0.386119 0.854980 P\n0.092708 0.913705 0.798667 P\n0.592708 0.086295 0.798667 P\n0.767594 0.563519 0.064200 P\n0.267594 0.436481 0.064200 P\n0.028060 0.882802 0.143298 P\n0.528060 0.117198 0.143298 P\n0.235154 0.484689 0.738750 O\n0.735154 0.515311 0.738750 O\n0.016386 0.298015 0.554591 O\n0.516386 0.701985 0.554591 O\n0.335544 0.837010 0.912616 O\n0.835544 0.162990 0.912616 O\n0.844605 0.027393 0.275885 O\n0.344605 0.972607 0.275885 O\n0.924381 0.982879 0.593952 O\n0.424381 0.017121 0.593952 O\n0.147784 0.396782 0.480246 O\n0.647784 0.603218 0.480246 O\n0.330533 0.039388 0.948112 O\n0.830533 0.960612 0.948112 O\n0.642399 0.537789 0.257699 O\n0.142399 0.462211 0.257699 O\n0.022525 0.753495 0.123904 O\n0.522525 0.246505 0.123904 O\n0.001371 0.948742 0.075479 O\n0.501371 0.051258 0.075479 O\n0.557121 0.570885 0.814677 O\n0.057121 0.429115 0.814677 O\n0.952321 0.467823 0.487646 O\n0.452321 0.532177 0.487646 O\n0.033984 0.583434 0.051300 O\n0.533984 0.416566 0.051300 O\n0.531399 0.911672 0.947500 O\n0.031399 0.088328 0.947500 O\n0.021373 0.919854 0.320030 O\n0.521373 0.080146 0.320030 O\n0.977106 0.401847 0.358916 O\n0.477106 0.598153 0.358916 O\n0.442709 0.552776 0.921837 O\n0.942709 0.447224 0.921837 O\n0.729796 0.038817 0.410609 O\n0.229796 0.961183 0.410609 O\n0.923588 0.180976 0.641611 O\n0.423588 0.819024 0.641611 O\n0.819470 0.534728 0.384095 O\n0.319470 0.465272 0.384095 O\n0.142149 0.797824 0.774993 O\n0.642149 0.202176 0.774993 O\n0.113744 0.129239 0.608070 O\n0.613744 0.870761 0.608070 O\n0.234661 0.680829 0.689201 O\n0.734661 0.319171 0.689201 O\n0.842846 0.820029 0.297569 O\n0.342846 0.179971 0.297569 O\n0.758463 0.060535 0.652010 O\n0.258463 0.939465 0.652010 O\n0.608178 0.057229 0.514965 O\n0.108178 0.942771 0.514965 O\n0.656699 0.224039 0.448976 O\n0.156699 0.775961 0.448976 O\n0.830808 0.461920 0.050845 O\n0.330808 0.538080 0.050845 O\n0.400618 0.561098 0.679303 O\n0.900618 0.438902 0.679303 O\n0.008853 0.889966 0.850213 O\n0.508853 0.110034 0.850213 O\n0.202990 0.966285 0.844291 O\n0.702990 0.033715 0.844291 O\n0.044834 0.628743 0.724236 O\n0.544834 0.371257 0.724236 O\n0.743715 0.556658 0.148394 O\n0.243715 0.443342 0.148394 O\n0.543733 0.623550 0.139769 O\n0.043733 0.376450 0.139769 O\n0.463174 0.742932 0.011307 O\n0.963174 0.257068 0.011307 O\n0.924361 0.896941 0.190044 O\n0.424361 0.103059 0.190044 O\n0.092084 0.486590 0.597338 O\n0.592084 0.513410 0.597338 O\n0.499951 0.739488 0.877217 O\n-0.000049 0.260512 0.877217 O\n0.972817 0.761173 0.985024 O\n0.472817 0.238827 0.985024 O\n0.648262 0.900109 0.274110 O\n0.148262 0.099891 0.274110 O\n0.846458 0.670917 0.065865 O\n0.346458 0.329083 0.065865 O\n0.664895 0.591971 0.015380 O\n0.164895 0.408029 0.015380 O\n0.687093 0.727282 0.351590 O\n0.187093 0.272718 0.351590 O\n0.064555 0.985799 0.734393 O\n0.564555 0.014201 0.734393 O\n0.806806 0.129526 0.528262 O\n0.306806 0.870474 0.528262 O\n0.712045 0.232307 0.320181 O\n0.212045 0.767693 0.320181 O\n0.089708 0.295233 0.689662 O\n0.589708 0.704767 0.689662 O\n0.354159 0.631584 0.802834 O\n0.854159 0.368416 0.802834 O\n0.135834 0.900981 0.189329 O\n0.635834 0.099019 0.189329 O\n0.068295 0.792935 0.639349 O\n0.568295 0.207065 0.639349 O\n0.175437 0.905286 0.973771 O\n0.675437 0.094714 0.973771 O\n0.697176 0.726383 0.213311 O\n0.197176 0.273617 0.213311 O\n0.622403 0.397307 0.380143 O\n0.122403 0.602693 0.380143 O\n0.819627 0.334376 0.423598 O\n0.319627 0.665624 0.423598 O\n",
"nsites": 168,
"nelements": 4,
"elements": [
"Cs",
"Mg",
"P",
"O"
],
"chemical_system": "Cs-Mg-O-P",
"density": 2.853606949697539,
"density_atomic": 0.061043248089470384,
"volume": 2752.147129421494,
"volume_molar": 9.865367503337009,
"formula_full": "Cs12 Mg12 P36 O108",
"formula_reduced": "CsMg(PO3)3",
"formula_anonymous": "ABC3D9",
"energy": -1231.23654059,
"energy_per_atom": -7.3287889320833335,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1157.04054059,
"band_gap": 4.8517,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:57.148000Z",
"spacegroup": 7
},
{
"id": "mp-1202729",
"created_at": "2022-09-04T14:44:15.560141Z",
"structure_string": "Ca8 H64 N16 O80\n1.0\n9.253401 0.000000 0.000000\n0.000000 12.762813 0.000000\n0.000000 8.611644 14.412934\nCa H N O\n8 64 16 80\ndirect\n0.910646 0.550073 0.865729 Ca\n0.589354 0.550073 0.365729 Ca\n0.089354 0.449927 0.134271 Ca\n0.410646 0.449927 0.634271 Ca\n0.911456 0.039993 0.866627 Ca\n0.588544 0.039993 0.366627 Ca\n0.088544 0.960007 0.133373 Ca\n0.411456 0.960007 0.633373 Ca\n0.995678 0.805195 0.819869 H\n0.504322 0.805195 0.319869 H\n0.004322 0.194805 0.180131 H\n0.495678 0.194805 0.680131 H\n0.885121 0.819892 0.742649 H\n0.614879 0.819892 0.242649 H\n0.114879 0.180108 0.257351 H\n0.385121 0.180108 0.757351 H\n0.705756 0.724751 0.891595 H\n0.794244 0.724751 0.391595 H\n0.294244 0.275249 0.108405 H\n0.205756 0.275249 0.608405 H\n0.626129 0.599106 0.929558 H\n0.873871 0.599106 0.429558 H\n0.373871 0.400894 0.070442 H\n0.126129 0.400894 0.570442 H\n0.640896 0.416984 0.853831 H\n0.859104 0.416984 0.353831 H\n0.359104 0.583016 0.146169 H\n0.140896 0.583016 0.646169 H\n0.688353 0.361221 0.956866 H\n0.811647 0.361221 0.456866 H\n0.311647 0.638779 0.043134 H\n0.188353 0.638779 0.543134 H\n0.004410 0.322769 0.870188 H\n0.495590 0.322769 0.370188 H\n0.995590 0.677231 0.129812 H\n0.504410 0.677231 0.629812 H\n0.140816 0.349186 0.912478 H\n0.359184 0.349186 0.412478 H\n0.859184 0.650814 0.087522 H\n0.640816 0.650814 0.587522 H\n0.047607 0.289830 0.746065 H\n0.452393 0.289830 0.246065 H\n0.952393 0.710170 0.253935 H\n0.547607 0.710170 0.753935 H\n0.881332 0.312952 0.748371 H\n0.618668 0.312952 0.248371 H\n0.118668 0.687048 0.251629 H\n0.381332 0.687048 0.751629 H\n0.625821 0.178418 0.818248 H\n0.874179 0.178418 0.318248 H\n0.374179 0.821582 0.181752 H\n0.125821 0.821582 0.681752 H\n0.624467 0.093299 0.925616 H\n0.875533 0.093299 0.425616 H\n0.375533 0.906701 0.074384 H\n0.124467 0.906701 0.574384 H\n0.643467 0.910209 0.855348 H\n0.856533 0.910209 0.355348 H\n0.356533 0.089791 0.144652 H\n0.143467 0.089791 0.644652 H\n0.687325 0.854505 0.958982 H\n0.812675 0.854505 0.458982 H\n0.312675 0.145495 0.041018 H\n0.187325 0.145495 0.541018 H\n0.014437 0.775796 0.975542 H\n0.485563 0.775796 0.475542 H\n0.985563 0.224204 0.024458 H\n0.514437 0.224204 0.524458 H\n0.146604 0.848086 0.910917 H\n0.353396 0.848086 0.410917 H\n0.853396 0.151914 0.089083 H\n0.646604 0.151914 0.589083 H\n0.867670 0.618351 0.670537 N\n0.632330 0.618351 0.170537 N\n0.132330 0.381649 0.329463 N\n0.367670 0.381649 0.829463 N\n0.237901 0.583803 0.905819 N\n0.262099 0.583803 0.405819 N\n0.762099 0.416197 0.094181 N\n0.737901 0.416197 0.594181 N\n0.878851 0.113267 0.669457 N\n0.621149 0.113267 0.169457 N\n0.121149 0.886733 0.330543 N\n0.378851 0.886733 0.830543 N\n0.235882 0.082294 0.910015 N\n0.264118 0.082294 0.410015 N\n0.764118 0.917706 0.089985 N\n0.735882 0.917706 0.589985 N\n0.986959 0.570298 0.711923 O\n0.513041 0.570298 0.211923 O\n0.013041 0.429702 0.288077 O\n0.486959 0.429702 0.788077 O\n0.771933 0.636327 0.716358 O\n0.728067 0.636327 0.216358 O\n0.228067 0.363673 0.283642 O\n0.271933 0.363673 0.783642 O\n0.845525 0.645887 0.588382 O\n0.654475 0.645887 0.088382 O\n0.154475 0.354113 0.411618 O\n0.345525 0.354113 0.911618 O\n0.122889 0.552958 0.956963 O\n0.377111 0.552958 0.456963 O\n0.877111 0.447042 0.043037 O\n0.622889 0.447042 0.543037 O\n0.223932 0.605728 0.823923 O\n0.276068 0.605728 0.323923 O\n0.776068 0.394272 0.176077 O\n0.723932 0.394272 0.676077 O\n0.356884 0.590769 0.938033 O\n0.143116 0.590769 0.438033 O\n0.643116 0.409231 0.061967 O\n0.856884 0.409231 0.561967 O\n0.725865 0.405010 0.893551 O\n0.774135 0.405010 0.393551 O\n0.274135 0.594990 0.106449 O\n0.225865 0.594990 0.606449 O\n0.693598 0.655217 0.881886 O\n0.806402 0.655217 0.381886 O\n0.306402 0.344783 0.118114 O\n0.193598 0.344783 0.618114 O\n0.033839 0.347983 0.914828 O\n0.466161 0.347983 0.414828 O\n0.966161 0.652017 0.085172 O\n0.533839 0.652017 0.585172 O\n0.967329 0.770362 0.781328 O\n0.532671 0.770362 0.281328 O\n0.032671 0.229638 0.218672 O\n0.467329 0.229638 0.718672 O\n0.996601 0.063689 0.713655 O\n0.503399 0.063689 0.213655 O\n0.003399 0.936311 0.286345 O\n0.496601 0.936311 0.786345 O\n0.777341 0.124203 0.715412 O\n0.722659 0.124203 0.215412 O\n0.222659 0.875797 0.284588 O\n0.277341 0.875797 0.784588 O\n0.865004 0.148244 0.585392 O\n0.634996 0.148244 0.085392 O\n0.134996 0.851756 0.414608 O\n0.365004 0.851756 0.914608 O\n0.120930 0.052877 0.960573 O\n0.379070 0.052877 0.460573 O\n0.879070 0.947123 0.039427 O\n0.620930 0.947123 0.539427 O\n0.222610 0.100519 0.829008 O\n0.277390 0.100519 0.329008 O\n0.777390 0.899481 0.170992 O\n0.722610 0.899481 0.670992 O\n0.354457 0.092027 0.941475 O\n0.145543 0.092027 0.441475 O\n0.645543 0.907973 0.058525 O\n0.854457 0.907973 0.558525 O\n0.727735 0.875634 0.898421 O\n0.772265 0.875634 0.398421 O\n0.272265 0.124366 0.101579 O\n0.227735 0.124366 0.601579 O\n0.689373 0.138391 0.873034 O\n0.810627 0.138391 0.373034 O\n0.310627 0.861609 0.126966 O\n0.189373 0.861609 0.626966 O\n0.040325 0.846835 0.913360 O\n0.459675 0.846835 0.413360 O\n0.959675 0.153165 0.086640 O\n0.540325 0.153165 0.586640 O\n0.963962 0.264301 0.787870 O\n0.536038 0.264301 0.287870 O\n0.036038 0.735699 0.212130 O\n0.463962 0.735699 0.712130 O\n",
"nsites": 168,
"nelements": 4,
"elements": [
"Ca",
"H",
"N",
"O"
],
"chemical_system": "Ca-H-N-O",
"density": 1.842997989005549,
"density_atomic": 0.09869816876338074,
"volume": 1702.1592406923342,
"volume_molar": 6.101572942490451,
"formula_full": "Ca8 H64 N16 O80",
"formula_reduced": "CaH8(NO5)2",
"formula_anonymous": "AB2C8D10",
"energy": -993.25065108,
"energy_per_atom": -5.912206256428571,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -938.29065108,
"band_gap": 3.4823000000000004,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0128061,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:38.585000Z",
"spacegroup": 14
},
{
"id": "mp-680077",
"created_at": "2022-09-04T14:43:21.635971Z",
"structure_string": "Ta48 Br120\n1.0\n-10.859909 10.859909 10.859909\n10.859909 -10.859909 10.859909\n10.859909 10.859909 -10.859909\nTa Br\n48 120\ndirect\n0.396113 0.983623 0.524400 Ta\n0.412490 0.016377 0.040777 Ta\n0.024400 0.483623 0.896113 Ta\n0.959223 0.871714 0.975600 Ta\n0.371714 0.412490 0.896113 Ta\n0.483623 0.087510 0.459223 Ta\n0.475600 0.603887 0.016377 Ta\n0.896113 0.371714 0.412490 Ta\n0.524400 0.628286 0.540777 Ta\n0.540777 0.524400 0.628286 Ta\n0.087510 0.128286 0.603887 Ta\n0.896113 0.024400 0.483623 Ta\n0.871714 0.396113 0.912490 Ta\n0.912490 0.540777 0.516377 Ta\n0.396113 0.912490 0.871714 Ta\n0.959223 0.587510 0.983623 Ta\n0.371714 0.459223 0.475600 Ta\n0.524400 0.396113 0.983623 Ta\n0.040777 0.412490 0.016377 Ta\n0.983623 0.959223 0.587510 Ta\n0.483623 0.896113 0.024400 Ta\n0.983623 0.524400 0.396113 Ta\n0.628286 0.587510 0.103887 Ta\n0.087510 0.459223 0.483623 Ta\n0.628286 0.540777 0.524400 Ta\n0.103887 0.628286 0.587510 Ta\n0.516377 0.103887 0.975600 Ta\n0.871714 0.975600 0.959223 Ta\n0.024400 0.040777 0.128286 Ta\n0.603887 0.087510 0.128286 Ta\n0.128286 0.603887 0.087510 Ta\n0.040777 0.128286 0.024400 Ta\n0.603887 0.016377 0.475600 Ta\n0.975600 0.516377 0.103887 Ta\n0.516377 0.912490 0.540777 Ta\n0.975600 0.959223 0.871714 Ta\n0.128286 0.024400 0.040777 Ta\n0.459223 0.483623 0.087510 Ta\n0.103887 0.975600 0.516377 Ta\n0.912490 0.871714 0.396113 Ta\n0.587510 0.983623 0.959223 Ta\n0.459223 0.475600 0.371714 Ta\n0.016377 0.040777 0.412490 Ta\n0.475600 0.371714 0.459223 Ta\n0.540777 0.516377 0.912490 Ta\n0.587510 0.103887 0.628286 Ta\n0.412490 0.896113 0.371714 Ta\n0.016377 0.475600 0.603887 Ta\n0.293397 0.372718 0.979515 Br\n0.607104 0.553552 0.803552 Br\n0.628483 0.394849 0.487904 Br\n0.371517 0.605151 0.512096 Br\n0.946448 0.892896 0.696448 Br\n0.105151 0.871517 0.012096 Br\n0.392896 0.446448 0.196448 Br\n0.479515 0.106798 0.686119 Br\n0.128483 0.987904 0.894849 Br\n0.686119 0.706603 0.579321 Br\n0.393202 0.872718 0.579321 Br\n0.512096 0.371517 0.605151 Br\n0.520485 0.127282 0.206603 Br\n0.893202 0.313881 0.520485 Br\n0.605151 0.512096 0.371517 Br\n0.196448 0.303552 0.750000 Br\n0.696448 0.946448 0.892896 Br\n0.987904 0.593056 0.859421 Br\n0.020485 0.813881 0.393202 Br\n0.793397 0.479515 0.872718 Br\n0.406944 0.766366 0.394849 Br\n0.733634 0.093056 0.105151 Br\n0.872718 0.579321 0.393202 Br\n0.605151 0.593056 0.233634 Br\n0.871517 0.359421 0.766366 Br\n0.053552 0.107104 0.303552 Br\n0.266366 0.906944 0.894849 Br\n0.303552 0.053552 0.107104 Br\n0.446448 0.750000 0.053552 Br\n0.894849 0.266366 0.906944 Br\n0.553552 0.250000 0.946448 Br\n0.372718 0.893202 0.079321 Br\n0.750000 0.196448 0.303552 Br\n0.750000 0.053552 0.446448 Br\n0.106798 0.686119 0.479515 Br\n0.053552 0.446448 0.750000 Br\n0.871517 0.012096 0.105151 Br\n0.186119 0.606798 0.979515 Br\n0.706603 0.579321 0.686119 Br\n0.593056 0.859421 0.987904 Br\n0.107104 0.303552 0.053552 Br\n0.093056 0.105151 0.733634 Br\n0.803552 0.696448 0.250000 Br\n0.813881 0.920679 0.793397 Br\n0.012096 0.105151 0.871517 Br\n0.628483 0.733634 0.140579 Br\n0.627282 0.106798 0.920679 Br\n0.371517 0.266366 0.859421 Br\n0.606798 0.127282 0.420679 Br\n0.206603 0.520485 0.127282 Br\n0.593056 0.233634 0.605151 Br\n0.512096 0.640579 0.906944 Br\n0.359421 0.093056 0.487904 Br\n0.420679 0.606798 0.127282 Br\n0.394849 0.487904 0.628483 Br\n0.105151 0.733634 0.093056 Br\n0.553552 0.803552 0.607104 Br\n0.487904 0.628483 0.394849 Br\n0.406944 0.140579 0.012096 Br\n0.487904 0.359421 0.093056 Br\n0.920679 0.793397 0.813881 Br\n0.303552 0.750000 0.196448 Br\n0.793397 0.813881 0.920679 Br\n0.446448 0.196448 0.392896 Br\n0.686119 0.479515 0.106798 Br\n0.106798 0.920679 0.627282 Br\n0.894849 0.128483 0.987904 Br\n0.979515 0.293397 0.372718 Br\n0.233634 0.605151 0.593056 Br\n0.250000 0.803552 0.696448 Br\n0.627282 0.020485 0.706603 Br\n0.140579 0.012096 0.406944 Br\n0.140579 0.628483 0.733634 Br\n0.640579 0.906944 0.512096 Br\n0.020485 0.706603 0.627282 Br\n0.906944 0.894849 0.266366 Br\n0.093056 0.487904 0.359421 Br\n0.872718 0.793397 0.479515 Br\n0.946448 0.553552 0.250000 Br\n0.859421 0.371517 0.266366 Br\n0.127282 0.206603 0.520485 Br\n0.359421 0.766366 0.871517 Br\n0.579321 0.393202 0.872718 Br\n0.250000 0.946448 0.553552 Br\n0.393202 0.020485 0.813881 Br\n0.420679 0.313881 0.293397 Br\n0.766366 0.871517 0.359421 Br\n0.893202 0.079321 0.372718 Br\n0.906944 0.512096 0.640579 Br\n0.012096 0.406944 0.140579 Br\n0.372718 0.979515 0.293397 Br\n0.813881 0.393202 0.020485 Br\n0.128483 0.640579 0.233634 Br\n0.803552 0.607104 0.553552 Br\n0.206603 0.186119 0.079321 Br\n0.394849 0.406944 0.766366 Br\n0.079321 0.206603 0.186119 Br\n0.293397 0.420679 0.313881 Br\n0.979515 0.186119 0.606798 Br\n0.313881 0.520485 0.893202 Br\n0.920679 0.627282 0.106798 Br\n0.892896 0.696448 0.946448 Br\n0.079321 0.372718 0.893202 Br\n0.196448 0.392896 0.446448 Br\n0.479515 0.872718 0.793397 Br\n0.859421 0.987904 0.593056 Br\n0.579321 0.686119 0.706603 Br\n0.640579 0.233634 0.128483 Br\n0.520485 0.893202 0.313881 Br\n0.127282 0.420679 0.606798 Br\n0.766366 0.394849 0.406944 Br\n0.987904 0.894849 0.128483 Br\n0.706603 0.627282 0.020485 Br\n0.696448 0.250000 0.803552 Br\n0.266366 0.859421 0.371517 Br\n0.606798 0.979515 0.186119 Br\n0.733634 0.140579 0.628483 Br\n0.233634 0.128483 0.640579 Br\n0.186119 0.079321 0.206603 Br\n0.313881 0.293397 0.420679 Br\n",
"nsites": 168,
"nelements": 2,
"elements": [
"Ta",
"Br"
],
"chemical_system": "Br-Ta",
"density": 5.923026165844063,
"density_atomic": 0.03279221343637781,
"volume": 5123.167435035977,
"volume_molar": 18.364544899306434,
"formula_full": "Ta48 Br120",
"formula_reduced": "Ta2Br5",
"formula_anonymous": "A2B5",
"energy": -982.27182573,
"energy_per_atom": -5.846856105535714,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -918.19182573,
"band_gap": 0.0,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0027697,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:13.420000Z",
"spacegroup": 230
},
{
"id": "mp-757780",
"created_at": "2022-09-04T14:41:07.873187Z",
"structure_string": "Li24 Co24 P24 O96\n1.0\n4.854863 -8.408869 0.000000\n4.854863 8.408869 0.000000\n0.000000 0.000000 23.021887\nLi Co P O\n24 24 24 96\ndirect\n0.094980 0.820906 0.274860 Li\n0.089325 0.754084 0.919478 Li\n0.128106 0.759552 0.594531 Li\n0.310900 0.668272 0.755555 Li\n0.331728 0.642628 0.088889 Li\n0.357372 0.689100 0.422222 Li\n0.179094 0.274075 0.608194 Li\n0.240448 0.368554 0.927864 Li\n0.245916 0.335241 0.252811 Li\n0.631446 0.871894 0.261198 Li\n0.664759 0.910675 0.586145 Li\n0.274075 0.094980 0.441527 Li\n0.725925 0.905020 0.941527 Li\n0.335241 0.089325 0.086145 Li\n0.368554 0.128106 0.761198 Li\n0.754084 0.664759 0.752811 Li\n0.759552 0.631446 0.427864 Li\n0.820906 0.725925 0.108194 Li\n0.642628 0.310900 0.922222 Li\n0.668272 0.357372 0.588889 Li\n0.689100 0.331728 0.255555 Li\n0.871894 0.240448 0.094531 Li\n0.910675 0.245916 0.419478 Li\n0.905020 0.179094 0.774860 Li\n0.997472 0.011682 0.704464 Co\n0.024469 0.571524 0.045985 Co\n0.062577 0.461621 0.194820 Co\n0.048070 0.487208 0.849406 Co\n0.399044 0.937423 0.861487 Co\n0.439138 0.951930 0.516073 Co\n0.988318 0.985790 0.037797 Co\n0.985790 0.997472 0.871130 Co\n0.547054 0.975531 0.712652 Co\n0.428476 0.452946 0.379318 Co\n0.512792 0.560862 0.182739 Co\n0.538379 0.600956 0.528154 Co\n0.461621 0.399044 0.028154 Co\n0.487208 0.439138 0.682739 Co\n0.571524 0.547054 0.879318 Co\n0.452946 0.024469 0.212652 Co\n0.014210 0.002528 0.371130 Co\n0.011682 0.014210 0.537797 Co\n0.560862 0.048070 0.016073 Co\n0.600956 0.062577 0.361487 Co\n0.951930 0.512792 0.349406 Co\n0.937423 0.538379 0.694820 Co\n0.975531 0.428476 0.545985 Co\n0.002528 0.988318 0.204464 Co\n0.087626 0.788129 0.788220 P\n0.081268 0.746672 0.469368 P\n0.137130 0.792781 0.138497 P\n0.291235 0.656156 0.292916 P\n0.364921 0.708765 0.959583 P\n0.343844 0.635079 0.626249 P\n0.207219 0.344349 0.471830 P\n0.211871 0.299497 0.121553 P\n0.253328 0.334596 0.802701 P\n0.655651 0.862870 0.805164 P\n0.665404 0.918732 0.136035 P\n0.700503 0.912374 0.454886 P\n0.299497 0.087626 0.954886 P\n0.334596 0.081268 0.636035 P\n0.344349 0.137130 0.305164 P\n0.746672 0.665404 0.302701 P\n0.788129 0.700503 0.621553 P\n0.792781 0.655651 0.971830 P\n0.656156 0.364921 0.126249 P\n0.635079 0.291235 0.459583 P\n0.708765 0.343844 0.792916 P\n0.862870 0.207219 0.638497 P\n0.918732 0.253328 0.969368 P\n0.912374 0.211871 0.288220 P\n0.049096 0.788607 0.081215 O\n0.074934 0.906614 0.474701 O\n0.015130 0.677479 0.841619 O\n0.128653 0.970353 0.930671 O\n0.035822 0.799910 0.189695 O\n0.012649 0.649241 0.525161 O\n0.240288 0.940050 0.807159 O\n0.133082 0.658787 0.301407 O\n0.119308 0.690891 0.741956 O\n0.321293 0.975172 0.583205 O\n0.310800 0.928929 0.139782 O\n0.139754 0.632068 0.136912 O\n0.257848 0.791445 0.461805 O\n0.172823 0.593046 0.610931 O\n0.071071 0.381871 0.473115 O\n0.277106 0.734941 0.906716 O\n0.024828 0.346120 0.916538 O\n0.059950 0.300238 0.140492 O\n0.029647 0.158300 0.264004 O\n0.093386 0.168320 0.808035 O\n0.258941 0.670669 0.013912 O\n0.265059 0.542165 0.240049 O\n0.329331 0.588272 0.347245 O\n0.208555 0.466403 0.795138 O\n0.411728 0.741059 0.680578 O\n0.420223 0.827177 0.277598 O\n0.492314 0.860246 0.803579 O\n0.309109 0.428417 0.075289 O\n0.341213 0.474295 0.634741 O\n0.367932 0.507686 0.470245 O\n0.200090 0.235912 0.523028 O\n0.406954 0.579777 0.944264 O\n0.457835 0.722894 0.573382 O\n0.525705 0.866918 0.968074 O\n0.571583 0.880692 0.408623 O\n0.158300 0.128653 0.097338 O\n0.211393 0.260488 0.414548 O\n0.322521 0.337651 0.174952 O\n0.168320 0.074934 0.641368 O\n0.350759 0.363408 0.858494 O\n0.533597 0.742152 0.128471 O\n0.300238 0.240288 0.973825 O\n0.636592 0.987351 0.191828 O\n0.346120 0.321293 0.749872 O\n0.381871 0.310800 0.306448 O\n0.662349 0.984870 0.508285 O\n0.764088 0.964178 0.856362 O\n0.260488 0.049096 0.247882 O\n0.739512 0.950904 0.747882 O\n0.235912 0.035822 0.356362 O\n0.337651 0.015130 0.008285 O\n0.618129 0.689200 0.806448 O\n0.653880 0.678707 0.249872 O\n0.363408 0.012649 0.691828 O\n0.699762 0.759712 0.473825 O\n0.466403 0.257848 0.628471 O\n0.649241 0.636592 0.358494 O\n0.831680 0.925066 0.141368 O\n0.677479 0.662349 0.674952 O\n0.788607 0.739512 0.914548 O\n0.841700 0.871347 0.597338 O\n0.428417 0.119308 0.908623 O\n0.474295 0.133082 0.468074 O\n0.542165 0.277106 0.073382 O\n0.593046 0.420223 0.444264 O\n0.799910 0.764088 0.023028 O\n0.632068 0.492314 0.970245 O\n0.658787 0.525705 0.134741 O\n0.690891 0.571583 0.575289 O\n0.507686 0.139754 0.303579 O\n0.579777 0.172823 0.777598 O\n0.588272 0.258941 0.180578 O\n0.791445 0.533597 0.295138 O\n0.670669 0.411728 0.847245 O\n0.734941 0.457835 0.740049 O\n0.741059 0.329331 0.513912 O\n0.906614 0.831680 0.308035 O\n0.970353 0.841700 0.764004 O\n0.940050 0.699762 0.640492 O\n0.975172 0.653880 0.416538 O\n0.722894 0.265059 0.406716 O\n0.928929 0.618129 0.973115 O\n0.827177 0.406954 0.110931 O\n0.742152 0.208555 0.961805 O\n0.860246 0.367932 0.636912 O\n0.689200 0.071071 0.639782 O\n0.678707 0.024828 0.083205 O\n0.880692 0.309109 0.241956 O\n0.866918 0.341213 0.801407 O\n0.759712 0.059950 0.307159 O\n0.987351 0.350759 0.025161 O\n0.964178 0.200090 0.689695 O\n0.871347 0.029647 0.430671 O\n0.984870 0.322521 0.341619 O\n0.925066 0.093386 0.974701 O\n0.950904 0.211393 0.581215 O\n",
"nsites": 168,
"nelements": 4,
"elements": [
"Li",
"Co",
"P",
"O"
],
"chemical_system": "Co-Li-O-P",
"density": 3.410232027797201,
"density_atomic": 0.08937659441800103,
"volume": 1879.6867467817021,
"volume_molar": 6.737939389182077,
"formula_full": "Li24 Co24 P24 O96",
"formula_reduced": "LiCoPO4",
"formula_anonymous": "ABCD4",
"energy": -1207.0996610999998,
"energy_per_atom": -7.185117030357142,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1101.8356611,
"band_gap": 1.756,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 72.0007852,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:11.805000Z",
"spacegroup": 169
}
]
}