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=total_magnetization&page=12136",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=total_magnetization&page=12134",
"results": [
{
"id": "mp-1205264",
"created_at": "2022-09-04T14:48:02.888481Z",
"structure_string": "Na28 Mn20 P12 H24 O60 F52\n1.0\n-5.417807 -9.337562 -0.113128\n-5.377662 9.314384 0.000000\n-0.253221 -0.146197 -23.232291\nNa Mn P H O F\n28 20 12 24 60 52\ndirect\n0.000000 0.000296 0.750000 Na\n1.000000 0.999704 0.250000 Na\n0.000000 0.000000 0.500000 Na\n0.000000 0.000000 0.000000 Na\n0.379252 0.000112 0.750044 Na\n1.000000 0.375995 0.750000 Na\n0.620748 0.620860 0.749956 Na\n0.379252 0.379140 0.250044 Na\n0.620748 0.999888 0.249956 Na\n0.000000 0.624005 0.250000 Na\n0.670220 0.635713 0.507586 Na\n0.362441 0.036269 0.506278 Na\n0.964517 0.330773 0.506172 Na\n0.670220 0.034507 0.007586 Na\n0.964517 0.633745 0.006172 Na\n0.362441 0.326172 0.006279 Na\n0.329780 0.364287 0.492414 Na\n0.637559 0.963731 0.493721 Na\n0.035483 0.669227 0.493828 Na\n0.329780 0.965493 0.992414 Na\n0.035483 0.366255 0.993828 Na\n0.637559 0.673828 0.993722 Na\n0.000000 0.687882 0.750000 Na\n0.312088 0.313463 0.748837 Na\n0.687912 0.001375 0.751163 Na\n1.000000 0.312118 0.250000 Na\n0.687912 0.686537 0.251163 Na\n0.312088 0.998625 0.248837 Na\n0.883339 0.757822 0.625721 Mn\n0.242838 0.126282 0.624752 Mn\n0.874855 0.115571 0.624969 Mn\n0.883339 0.125517 0.125721 Mn\n0.874855 0.759284 0.124969 Mn\n0.242838 0.116556 0.124752 Mn\n0.116661 0.242178 0.374279 Mn\n0.757162 0.873718 0.375248 Mn\n0.125145 0.884429 0.375031 Mn\n0.116661 0.874483 0.874279 Mn\n0.125145 0.240716 0.875031 Mn\n0.757162 0.883444 0.875248 Mn\n0.336668 0.670749 0.719251 Mn\n0.336668 0.665919 0.219251 Mn\n0.663332 0.329251 0.280749 Mn\n0.663332 0.334081 0.780749 Mn\n0.330639 0.662943 0.532787 Mn\n0.330639 0.667696 0.032787 Mn\n0.669361 0.337057 0.467213 Mn\n0.669361 0.332304 0.967213 Mn\n0.207330 0.809604 0.626101 P\n0.185428 0.395938 0.625013 P\n0.603971 0.795915 0.625865 P\n0.207330 0.397726 0.126101 P\n0.603971 0.808057 0.125865 P\n0.185428 0.789490 0.125013 P\n0.792670 0.190396 0.373899 P\n0.814572 0.604062 0.374987 P\n0.396029 0.204085 0.374135 P\n0.792670 0.602274 0.873899 P\n0.396029 0.191943 0.874135 P\n0.814572 0.210510 0.874987 P\n0.804130 0.484964 0.587052 H\n0.516507 0.319873 0.587997 H\n0.682291 0.200541 0.588667 H\n0.804130 0.319166 0.087052 H\n0.682291 0.481750 0.088667 H\n0.516507 0.196635 0.087997 H\n0.195870 0.515036 0.412948 H\n0.483493 0.680127 0.412003 H\n0.317709 0.799459 0.411333 H\n0.195870 0.680834 0.912948 H\n0.317709 0.518250 0.911333 H\n0.483493 0.803365 0.912003 H\n0.802155 0.481796 0.655956 H\n0.514297 0.320027 0.656999 H\n0.679071 0.196674 0.657038 H\n0.802155 0.320359 0.155956 H\n0.679071 0.482398 0.157038 H\n0.514297 0.194269 0.156999 H\n0.197845 0.518204 0.344044 H\n0.485703 0.679973 0.343001 H\n0.320929 0.803326 0.342962 H\n0.197845 0.679641 0.844044 H\n0.320929 0.517602 0.842962 H\n0.485703 0.805731 0.843001 H\n0.267358 0.964754 0.601533 O\n0.035627 0.298104 0.598912 O\n0.698651 0.733006 0.603451 O\n0.267358 0.302604 0.101533 O\n0.698651 0.965646 0.103451 O\n0.035627 0.737523 0.098912 O\n0.732642 0.035246 0.398467 O\n0.964373 0.701896 0.401088 O\n0.301349 0.266994 0.396549 O\n0.732642 0.697396 0.898467 O\n0.301349 0.034354 0.896549 O\n0.964373 0.262477 0.901088 O\n0.055282 0.758341 0.652295 O\n0.243150 0.299268 0.648601 O\n0.703048 0.945135 0.652789 O\n0.055282 0.296941 0.152295 O\n0.703048 0.757912 0.152789 O\n0.243150 0.943882 0.148601 O\n0.944718 0.241659 0.347705 O\n0.756850 0.700732 0.351399 O\n0.296952 0.054865 0.347211 O\n0.944718 0.703059 0.847705 O\n0.296952 0.242088 0.847211 O\n0.756850 0.056118 0.851399 O\n0.303821 0.812212 0.674962 O\n0.179091 0.485589 0.674349 O\n0.505242 0.697601 0.676027 O\n0.303821 0.491609 0.174962 O\n0.505242 0.807642 0.176027 O\n0.179091 0.693502 0.174349 O\n0.696179 0.187788 0.325038 O\n0.820909 0.514411 0.325651 O\n0.494758 0.302399 0.323973 O\n0.696179 0.508391 0.825038 O\n0.494758 0.192358 0.823973 O\n0.820909 0.306498 0.825651 O\n0.197341 0.711136 0.575947 O\n0.286606 0.488993 0.574184 O\n0.520517 0.805861 0.575812 O\n0.197341 0.486206 0.075947 O\n0.520517 0.714656 0.075812 O\n0.286606 0.797613 0.074184 O\n0.802659 0.288864 0.424053 O\n0.713394 0.511007 0.425816 O\n0.479483 0.194139 0.424188 O\n0.802659 0.513794 0.924053 O\n0.479483 0.285344 0.924188 O\n0.713394 0.202387 0.925816 O\n0.780826 0.522922 0.622422 O\n0.478614 0.257415 0.622676 O\n0.742268 0.219873 0.622604 O\n0.780826 0.257904 0.122422 O\n0.742268 0.522394 0.122604 O\n0.478614 0.221199 0.122676 O\n0.219174 0.477078 0.377578 O\n0.521386 0.742585 0.377324 O\n0.257732 0.780127 0.377396 O\n0.219174 0.742096 0.877578 O\n0.257732 0.477606 0.877396 O\n0.521386 0.778801 0.877324 O\n0.999851 0.000004 0.627582 F\n0.999851 0.999847 0.127582 F\n0.000149 -0.000004 0.372418 F\n0.000149 0.000153 0.872418 F\n0.844435 0.759258 0.705424 F\n0.237990 0.086523 0.704706 F\n0.914025 0.154011 0.704472 F\n0.844435 0.085176 0.205424 F\n0.914025 0.760013 0.204472 F\n0.237990 0.151467 0.204706 F\n0.155565 0.240742 0.294576 F\n0.762010 0.913477 0.295294 F\n0.085975 0.845989 0.295528 F\n0.155565 0.914824 0.794576 F\n0.085975 0.239987 0.795528 F\n0.762010 0.848533 0.795294 F\n0.929723 0.773735 0.545734 F\n0.228799 0.155947 0.544909 F\n0.842110 0.070567 0.545468 F\n0.929723 0.155989 0.045734 F\n0.842110 0.771543 0.045468 F\n0.228799 0.072852 0.044909 F\n0.070277 0.226265 0.454266 F\n0.771201 0.844053 0.455091 F\n0.157890 0.929433 0.454532 F\n0.070277 0.844011 0.954266 F\n0.157890 0.228457 0.954532 F\n0.771201 0.927148 0.955091 F\n0.459393 0.843920 0.773341 F\n0.171880 0.623810 0.767359 F\n0.377667 0.547939 0.769287 F\n0.459393 0.615472 0.273341 F\n0.377667 0.829727 0.269287 F\n0.171880 0.548070 0.267359 F\n0.540607 0.156080 0.226659 F\n0.828120 0.376190 0.232641 F\n0.622333 0.452061 0.230713 F\n0.540607 0.384528 0.726659 F\n0.622333 0.170273 0.730713 F\n0.828120 0.451930 0.732641 F\n0.386008 0.828965 0.485004 F\n0.158122 0.546308 0.478930 F\n0.449652 0.611950 0.481326 F\n0.386008 0.557043 0.985004 F\n0.449652 0.837703 0.981326 F\n0.158122 0.611814 0.978930 F\n0.613992 0.171035 0.514996 F\n0.841878 0.453692 0.521070 F\n0.550348 0.388050 0.518674 F\n0.613992 0.442957 0.014996 F\n0.550348 0.162297 0.018674 F\n0.841878 0.388186 0.021070 F\n",
"nsites": 196,
"nelements": 6,
"elements": [
"Na",
"Mn",
"P",
"H",
"O",
"F"
],
"chemical_system": "F-H-Mn-Na-O-P",
"density": 2.9014319252111354,
"density_atomic": 0.08381011437655769,
"volume": 2338.6198844613755,
"volume_molar": 7.1854582287557855,
"formula_full": "Na28 Mn20 P12 H24 O60 F52",
"formula_reduced": "Na7Mn5P3H6O15F13",
"formula_anonymous": "A3B5C6D7E13F15",
"energy": -1247.02097007,
"energy_per_atom": -6.3623518881122445,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1148.41697007,
"band_gap": 1.2927000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 80.0000006,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:21.279000Z",
"spacegroup": 15
},
{
"id": "mp-1247681",
"created_at": "2022-09-04T14:40:22.485024Z",
"structure_string": "Ca32 Ti8 Mn24 O92\n1.0\n10.916153 -0.003079 -0.032141\n-0.004136 15.410424 -0.008786\n-0.031504 -0.006269 10.764671\nCa Ti Mn O\n32 8 24 92\ndirect\n0.009329 0.119754 0.504941 Ca\n0.011940 0.117485 0.999129 Ca\n0.019827 0.625680 0.496267 Ca\n0.022061 0.625538 0.995560 Ca\n0.528927 0.132012 0.504660 Ca\n0.536976 0.122659 0.973208 Ca\n0.526581 0.624567 0.498261 Ca\n0.522203 0.624474 0.993308 Ca\n0.491619 0.384596 0.997136 Ca\n0.481463 0.385107 0.506701 Ca\n0.488016 0.866544 0.995913 Ca\n0.483853 0.863702 0.513676 Ca\n0.967821 0.387506 0.001041 Ca\n0.974848 0.382857 0.504286 Ca\n0.973312 0.868647 0.005387 Ca\n0.968729 0.868018 0.504923 Ca\n0.231099 0.391007 0.252554 Ca\n0.229789 0.384158 0.739668 Ca\n0.228536 0.870511 0.244974 Ca\n0.232882 0.864439 0.751060 Ca\n0.729394 0.384310 0.244650 Ca\n0.724282 0.380184 0.747019 Ca\n0.730455 0.865654 0.246598 Ca\n0.724759 0.870555 0.744897 Ca\n0.242115 0.120594 0.264614 Ca\n0.276229 0.119661 0.736803 Ca\n0.274592 0.626455 0.255158 Ca\n0.272922 0.624410 0.758374 Ca\n0.774435 0.118350 0.252699 Ca\n0.767336 0.124761 0.752738 Ca\n0.770526 0.624728 0.254620 Ca\n0.771555 0.625677 0.754571 Ca\n0.995877 0.992966 0.249531 Ti\n0.989242 0.996248 0.757178 Ti\n0.251560 0.996560 0.996394 Ti\n0.232012 0.990803 0.512065 Ti\n0.257351 0.243708 0.966611 Ti\n0.244996 0.254376 0.498289 Ti\n0.987859 0.251596 0.266748 Ti\n0.988734 0.252569 0.749703 Ti\n0.999963 0.502942 0.249894 Mn\n0.001431 0.501655 0.750246 Mn\n0.506698 0.987649 0.243956 Mn\n0.501917 0.999027 0.748455 Mn\n0.499497 0.503890 0.250969 Mn\n0.500295 0.501582 0.749995 Mn\n0.249887 0.502186 0.004433 Mn\n0.251257 0.504470 0.500475 Mn\n0.747114 0.997431 0.998978 Mn\n0.744412 -0.000062 0.500571 Mn\n0.748660 0.502950 0.000370 Mn\n0.751216 0.500787 0.500497 Mn\n0.250665 0.748108 0.004027 Mn\n0.251223 0.747593 0.499659 Mn\n0.749462 0.250799 0.000425 Mn\n0.747852 0.251608 0.501807 Mn\n0.749953 0.748630 0.000634 Mn\n0.750173 0.748300 0.500196 Mn\n0.000723 0.747270 0.250754 Mn\n0.001267 0.748557 0.751084 Mn\n0.516006 0.255931 0.259427 Mn\n0.504302 0.251533 0.744490 Mn\n0.499628 0.747471 0.251524 Mn\n0.500419 0.747227 0.751407 Mn\n0.103155 0.264327 0.591337 O\n0.106499 0.771851 0.105688 O\n0.107271 0.773003 0.604478 O\n0.590290 0.259986 0.099714 O\n0.599660 0.270303 0.595337 O\n0.607674 0.772078 0.108660 O\n0.608169 0.765479 0.607509 O\n0.396919 0.210955 0.365129 O\n0.405032 0.229036 0.896448 O\n0.396068 0.725365 0.397137 O\n0.396372 0.731566 0.897609 O\n0.900784 0.231409 0.404285 O\n0.902223 0.233109 0.900242 O\n0.897454 0.730931 0.396255 O\n0.897704 0.730157 0.896591 O\n0.152145 0.244021 0.333647 O\n0.151533 0.230483 0.839191 O\n0.147607 0.730253 0.352116 O\n0.148539 0.731651 0.852995 O\n0.656357 0.223957 0.351511 O\n0.651244 0.230906 0.850161 O\n0.646213 0.728659 0.354220 O\n0.645314 0.729678 0.855604 O\n0.354129 0.264179 0.638098 O\n0.357752 0.773252 0.145843 O\n0.356204 0.768979 0.644044 O\n0.862358 0.271901 0.143641 O\n0.851913 0.272022 0.649962 O\n0.857731 0.770247 0.145275 O\n0.857457 0.771667 0.645964 O\n0.357306 0.484629 0.147130 O\n0.356343 0.481204 0.643375 O\n0.353103 0.999831 0.163243 O\n0.355500 0.983846 0.640850 O\n0.855957 0.481424 0.145798 O\n0.857588 0.477643 0.645855 O\n0.851708 0.980658 0.145844 O\n0.852913 0.979384 0.645831 O\n0.142910 0.009980 0.357755 O\n0.145805 0.025530 0.860604 O\n0.148150 0.520798 0.352117 O\n0.148933 0.515253 0.852838 O\n0.627492 0.029521 0.356632 O\n0.648370 0.019432 0.848730 O\n0.646590 0.519208 0.354028 O\n0.645377 0.520177 0.854428 O\n0.393993 0.022899 0.896086 O\n0.395611 0.523356 0.397464 O\n0.395740 0.513154 0.897307 O\n0.888807 0.019391 0.393585 O\n0.894349 0.015858 0.897567 O\n0.898921 0.518342 0.396881 O\n0.898023 0.518311 0.896683 O\n0.102613 0.483152 0.105156 O\n0.107800 0.478602 0.604716 O\n0.104833 0.984192 0.106111 O\n0.100227 0.977151 0.607144 O\n0.607182 0.481251 0.107625 O\n0.607622 0.481784 0.605633 O\n0.601698 0.985461 0.094205 O\n0.598324 0.980370 0.598673 O\n0.012497 0.377156 0.278418 O\n0.014454 0.375278 0.785185 O\n0.006501 0.872556 0.285497 O\n0.012405 0.874410 0.789767 O\n0.496885 0.377278 0.284671 O\n0.505638 0.375195 0.782464 O\n0.505862 0.872721 0.298571 O\n0.506136 0.874162 0.782716 O\n0.494095 0.125660 0.715550 O\n0.491792 0.626803 0.208710 O\n0.488871 0.623978 0.714658 O\n0.998490 0.129110 0.217288 O\n0.988550 0.124254 0.715734 O\n0.987934 0.625786 0.209927 O\n0.989741 0.624930 0.710780 O\n0.226729 0.148509 0.061650 O\n0.244653 0.119561 0.515158 O\n0.240743 0.628989 0.037813 O\n0.234936 0.625674 0.542990 O\n0.745784 0.124179 0.036950 O\n0.744081 0.126239 0.540498 O\n0.740567 0.626005 0.038055 O\n0.745410 0.623875 0.537729 O\n0.264600 0.375136 0.464164 O\n0.252685 0.356639 0.014811 O\n0.269096 0.876394 0.458490 O\n0.263703 0.880211 0.969888 O\n0.759105 0.374854 0.459249 O\n0.751623 0.375996 0.965992 O\n0.753789 0.875044 0.461797 O\n0.756244 0.874095 0.961942 O\n",
"nsites": 156,
"nelements": 4,
"elements": [
"Ca",
"Ti",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-O-Ti",
"density": 4.086038962780285,
"density_atomic": 0.08614767382314413,
"volume": 1810.8440202373704,
"volume_molar": 6.9904856309447005,
"formula_full": "Ca32 Ti8 Mn24 O92",
"formula_reduced": "Ca8Ti2Mn6O23",
"formula_anonymous": "A2B6C8D23",
"energy": -1234.9712329600002,
"energy_per_atom": -7.916482262564104,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1131.73523296,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 80.0000019,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:52.310000Z",
"spacegroup": 1
},
{
"id": "mp-1247617",
"created_at": "2022-09-04T14:44:10.223223Z",
"structure_string": "Sr4 Ca28 Mn24 Al8 O88\n1.0\n10.863074 -0.023064 -0.060379\n-0.031841 15.279474 0.047636\n-0.059320 0.033826 10.816441\nSr Ca Mn Al O\n4 28 24 8 88\ndirect\n0.005879 0.118257 0.501385 Sr\n0.499648 0.367650 0.005116 Sr\n0.237320 0.377365 0.254028 Sr\n0.256141 0.118430 0.254455 Sr\n0.022874 0.118498 0.985469 Ca\n0.020992 0.627654 0.500332 Ca\n0.020574 0.626906 0.996850 Ca\n0.525657 0.126832 0.507307 Ca\n0.528133 0.121481 0.974161 Ca\n0.520956 0.625585 0.499579 Ca\n0.527785 0.629849 0.998396 Ca\n0.479319 0.383347 0.511275 Ca\n0.496094 0.875601 0.979309 Ca\n0.482117 0.871900 0.510543 Ca\n0.971200 0.382189 0.000068 Ca\n0.974112 0.388413 0.506589 Ca\n0.981788 0.874901 0.010339 Ca\n0.974205 0.872593 0.507411 Ca\n0.235982 0.380290 0.740899 Ca\n0.222916 0.879467 0.245789 Ca\n0.237327 0.876213 0.757493 Ca\n0.735564 0.389142 0.251877 Ca\n0.729678 0.373672 0.749619 Ca\n0.743085 0.866911 0.244786 Ca\n0.727209 0.874776 0.742776 Ca\n0.276715 0.117166 0.739430 Ca\n0.265625 0.621356 0.258302 Ca\n0.258481 0.630477 0.746225 Ca\n0.748757 0.120012 0.252835 Ca\n0.765500 0.118660 0.755619 Ca\n0.777148 0.626337 0.254111 Ca\n0.775108 0.624554 0.758526 Ca\n0.995319 0.992636 0.253436 Mn\n0.998752 0.995773 0.755795 Mn\n0.998955 0.503234 0.252008 Mn\n0.005307 0.500264 0.752963 Mn\n0.498833 0.504327 0.246786 Mn\n0.505907 0.501245 0.741288 Mn\n0.258066 0.001412 0.001763 Mn\n0.247711 0.501355 0.502730 Mn\n0.751760 0.996794 0.994333 Mn\n0.743698 0.998982 0.500993 Mn\n0.750369 0.502613 0.003539 Mn\n0.750784 0.502396 0.499616 Mn\n0.249677 0.745079 0.994537 Mn\n0.251338 0.753610 0.497352 Mn\n0.756804 0.244011 0.003884 Mn\n0.750823 0.251379 0.504478 Mn\n0.752095 0.750276 0.998408 Mn\n0.752289 0.747594 0.501971 Mn\n0.992805 0.249923 0.756810 Mn\n0.004160 0.747416 0.252826 Mn\n0.000045 0.751267 0.749715 Mn\n0.501330 0.248333 0.744235 Mn\n0.509500 0.747051 0.256888 Mn\n0.499604 0.748870 0.749112 Mn\n0.511508 0.978264 0.225978 Al\n0.498590 0.998175 0.742228 Al\n0.230540 0.993643 0.516775 Al\n0.231846 0.496950 0.016505 Al\n0.251592 0.253179 0.950704 Al\n0.278187 0.241840 0.483836 Al\n0.978675 0.267724 0.278696 Al\n0.520965 0.263332 0.275899 Al\n0.116378 0.769492 0.113310 O\n0.104091 0.769949 0.600563 O\n0.560990 0.234727 0.125387 O\n0.607171 0.274378 0.604559 O\n0.601231 0.769208 0.102157 O\n0.600468 0.763281 0.601503 O\n0.392571 0.227281 0.363659 O\n0.397366 0.229523 0.886048 O\n0.391525 0.727628 0.390091 O\n0.400320 0.731152 0.899154 O\n0.887112 0.232148 0.400797 O\n0.902915 0.235342 0.901562 O\n0.897164 0.728747 0.397588 O\n0.895985 0.728423 0.895847 O\n0.124456 0.230313 0.331670 O\n0.155918 0.236622 0.817567 O\n0.149302 0.729707 0.353136 O\n0.142785 0.732667 0.850226 O\n0.649229 0.231229 0.362875 O\n0.648124 0.232846 0.854994 O\n0.654328 0.726237 0.358891 O\n0.645529 0.730227 0.851727 O\n0.362267 0.262974 0.631850 O\n0.350500 0.769374 0.646404 O\n0.885843 0.250020 0.144675 O\n0.866285 0.276770 0.639532 O\n0.858780 0.768120 0.142465 O\n0.855079 0.772613 0.646788 O\n0.365476 0.482748 0.124777 O\n0.356382 0.481461 0.643203 O\n0.365605 0.999092 0.157598 O\n0.360040 0.988222 0.629045 O\n0.856808 0.482482 0.145703 O\n0.857522 0.479276 0.649225 O\n0.856437 0.982036 0.142865 O\n0.861234 0.979540 0.646423 O\n0.136772 0.010238 0.367834 O\n0.149687 0.023001 0.862952 O\n0.146768 0.516849 0.354892 O\n0.164115 0.513082 0.858801 O\n0.581081 0.040694 0.342670 O\n0.644073 0.012873 0.852434 O\n0.645329 0.523616 0.352574 O\n0.633728 0.520213 0.864777 O\n0.395070 0.016187 0.888362 O\n0.390461 0.514412 0.394107 O\n0.874303 0.023294 0.377904 O\n0.895505 0.017968 0.896287 O\n0.898276 0.523362 0.395624 O\n0.899174 0.514785 0.896672 O\n0.099925 0.478771 0.110732 O\n0.107777 0.481805 0.607458 O\n0.107925 0.996224 0.114019 O\n0.104380 0.978517 0.617684 O\n0.611240 0.485832 0.113726 O\n0.612251 0.483200 0.599195 O\n0.610710 0.978474 0.098500 O\n0.603853 0.983495 0.602712 O\n0.998789 0.381148 0.289190 O\n0.018965 0.374544 0.783629 O\n0.005734 0.867277 0.287910 O\n0.016331 0.874727 0.797214 O\n0.504813 0.378394 0.283025 O\n0.500554 0.377077 0.780238 O\n0.500243 0.870158 0.284442 O\n0.504717 0.873996 0.771763 O\n0.500854 0.124853 0.718377 O\n0.480800 0.627871 0.208195 O\n0.477288 0.623569 0.721168 O\n0.987804 0.127589 0.722953 O\n0.995498 0.623490 0.209743 O\n0.995453 0.624661 0.715005 O\n0.214110 0.170863 0.053454 O\n0.245694 0.126022 0.517334 O\n0.248667 0.620475 0.034492 O\n0.239403 0.624388 0.535790 O\n0.741787 0.120974 0.034593 O\n0.742036 0.127438 0.542192 O\n0.743448 0.627157 0.037454 O\n0.743654 0.624758 0.545119 O\n0.239774 0.359860 0.481908 O\n0.250762 0.366237 0.988849 O\n0.264976 0.879126 0.458924 O\n0.276437 0.867197 0.990410 O\n0.760209 0.378065 0.460467 O\n0.749639 0.370866 0.981324 O\n0.752699 0.874841 0.459372 O\n0.761982 0.873917 0.958443 O\n",
"nsites": 152,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Mn",
"Al",
"O"
],
"chemical_system": "Al-Ca-Mn-O-Sr",
"density": 4.083676567203347,
"density_atomic": 0.08466763395503421,
"volume": 1795.255080361937,
"volume_molar": 7.112683417134669,
"formula_full": "Sr4 Ca28 Mn24 Al8 O88",
"formula_reduced": "SrCa7Mn6Al2O22",
"formula_anonymous": "AB2C6D7E22",
"energy": -1157.3303988500002,
"energy_per_atom": -7.614015781907896,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1056.84239885,
"band_gap": 0.0388999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 80.000002,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:27.451000Z",
"spacegroup": 1
},
{
"id": "mp-764892",
"created_at": "2022-09-04T14:48:06.883179Z",
"structure_string": "Li8 Mn20 F68\n1.0\n7.531353 0.000000 0.000000\n-3.765677 12.241092 0.000000\n0.000000 0.000000 15.172923\nLi Mn F\n8 20 68\ndirect\n0.000000 0.000000 0.000000 Li\n0.000000 0.000000 0.500000 Li\n0.295317 0.590634 0.250000 Li\n0.254170 0.508341 0.463827 Li\n0.254170 0.508341 0.036173 Li\n0.704683 0.409366 0.750000 Li\n0.745830 0.491659 0.963827 Li\n0.745830 0.491659 0.536173 Li\n0.116019 0.735437 0.874995 Mn\n0.116019 0.735437 0.625005 Mn\n0.250330 0.996687 0.750000 Mn\n0.123127 0.744665 0.120001 Mn\n0.123127 0.744665 0.379999 Mn\n0.621539 0.744665 0.120001 Mn\n0.621539 0.744665 0.379999 Mn\n0.380582 0.264563 0.374995 Mn\n0.380582 0.264563 0.125005 Mn\n0.746358 0.996687 0.750000 Mn\n0.253642 0.003313 0.250000 Mn\n0.619418 0.735437 0.625005 Mn\n0.619418 0.735437 0.874995 Mn\n0.378461 0.255335 0.620001 Mn\n0.378461 0.255335 0.879999 Mn\n0.876873 0.255335 0.620001 Mn\n0.876873 0.255335 0.879999 Mn\n0.749670 0.003313 0.250000 Mn\n0.883981 0.264563 0.374995 Mn\n0.883981 0.264563 0.125005 Mn\n0.985629 0.597818 0.908274 F\n0.985629 0.597818 0.591726 F\n0.137179 0.888485 0.154557 F\n0.137179 0.888485 0.345443 F\n0.097284 0.797517 0.505562 F\n0.097284 0.797517 0.994438 F\n0.242293 0.881209 0.844050 F\n0.242293 0.881209 0.655950 F\n0.118818 0.607776 0.084796 F\n0.118818 0.607776 0.415204 F\n0.133791 0.691001 0.750000 F\n0.152505 0.692801 0.250000 F\n0.117173 0.234345 0.154113 F\n0.019135 0.038270 0.250000 F\n0.395363 0.790726 0.390673 F\n0.352774 0.705547 0.595382 F\n0.117173 0.234345 0.345887 F\n0.150110 0.300218 0.633521 F\n0.150110 0.300218 0.866479 F\n0.395363 0.790726 0.109327 F\n0.479808 0.959616 0.250000 F\n0.352774 0.705547 0.904618 F\n0.387811 0.402182 0.091726 F\n0.387811 0.402182 0.408274 F\n0.540297 0.692801 0.250000 F\n0.248694 0.111515 0.654557 F\n0.248694 0.111515 0.845443 F\n0.557209 0.691001 0.750000 F\n0.488958 0.607776 0.415204 F\n0.488958 0.607776 0.084796 F\n0.299767 0.202483 0.005562 F\n0.299767 0.202483 0.494438 F\n0.638915 0.881209 0.844050 F\n0.638915 0.881209 0.655950 F\n0.361085 0.118791 0.155950 F\n0.361085 0.118791 0.344050 F\n0.700233 0.797517 0.505562 F\n0.700233 0.797517 0.994438 F\n0.511042 0.392224 0.584796 F\n0.511042 0.392224 0.915204 F\n0.442791 0.308999 0.250000 F\n0.751306 0.888485 0.154557 F\n0.751306 0.888485 0.345443 F\n0.459703 0.307199 0.750000 F\n0.612189 0.597818 0.591726 F\n0.612189 0.597818 0.908274 F\n0.882827 0.765655 0.654113 F\n0.520192 0.040384 0.750000 F\n0.647226 0.294453 0.095382 F\n0.980865 0.961730 0.750000 F\n0.849890 0.699781 0.366479 F\n0.647226 0.294453 0.404618 F\n0.849890 0.699781 0.133521 F\n0.882827 0.765655 0.845887 F\n0.604637 0.209274 0.609327 F\n0.604637 0.209274 0.890673 F\n0.847495 0.307199 0.750000 F\n0.866209 0.308999 0.250000 F\n0.881182 0.392224 0.584796 F\n0.881182 0.392224 0.915204 F\n0.757707 0.118791 0.344050 F\n0.757707 0.118791 0.155950 F\n0.902716 0.202483 0.494438 F\n0.902716 0.202483 0.005562 F\n0.862821 0.111515 0.654557 F\n0.862821 0.111515 0.845443 F\n0.014371 0.402182 0.408274 F\n0.014371 0.402182 0.091726 F\n",
"nsites": 96,
"nelements": 3,
"elements": [
"Li",
"Mn",
"F"
],
"chemical_system": "F-Li-Mn",
"density": 2.903856461878509,
"density_atomic": 0.0686291805672355,
"volume": 1398.8218889769419,
"volume_molar": 8.77489824332108,
"formula_full": "Li8 Mn20 F68",
"formula_reduced": "Li2Mn5F17",
"formula_anonymous": "A2B5C17",
"energy": -592.95299596,
"energy_per_atom": -6.176593707916666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -528.17699596,
"band_gap": 0.1872,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 80.0000063,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:31.629000Z",
"spacegroup": 63
},
{
"id": "mp-581532",
"created_at": "2022-09-04T14:41:57.517654Z",
"structure_string": "Cs12 Fe16 P20 O80\n1.0\n9.991548 0.000000 0.000000\n0.000000 14.178326 0.000000\n0.000000 0.000000 14.459486\nCs Fe P O\n12 16 20 80\ndirect\n0.188739 0.609530 0.626830 Cs\n0.311261 0.890470 0.626830 Cs\n0.688739 0.390470 0.873170 Cs\n0.811261 0.109530 0.873170 Cs\n0.811261 0.390470 0.373170 Cs\n0.688739 0.109530 0.373170 Cs\n0.311261 0.609530 0.126830 Cs\n0.188739 0.890470 0.126830 Cs\n0.250000 0.250000 0.763846 Cs\n0.750000 0.750000 0.736154 Cs\n0.750000 0.750000 0.236154 Cs\n0.250000 0.250000 0.263846 Cs\n0.124827 0.954956 0.850276 Fe\n0.375173 0.545044 0.850276 Fe\n0.624827 0.045044 0.649724 Fe\n0.875173 0.454956 0.649724 Fe\n0.875173 0.045044 0.149724 Fe\n0.624827 0.454956 0.149724 Fe\n0.375173 0.954956 0.350276 Fe\n0.124827 0.545044 0.350276 Fe\n0.462164 0.161997 0.009161 Fe\n0.037836 0.338003 0.009161 Fe\n0.962164 0.838003 0.490839 Fe\n0.537836 0.661997 0.490839 Fe\n0.537836 0.838003 0.990839 Fe\n0.962164 0.661997 0.990839 Fe\n0.037836 0.161997 0.509161 Fe\n0.462164 0.338003 0.509161 Fe\n0.360829 0.121619 0.521953 P\n0.139171 0.378381 0.521953 P\n0.860829 0.878381 0.978047 P\n0.639171 0.621619 0.978047 P\n0.639171 0.878381 0.478047 P\n0.860829 0.621619 0.478047 P\n0.139171 0.121619 0.021953 P\n0.360829 0.378381 0.021953 P\n0.443131 0.015420 0.842711 P\n0.056869 0.484580 0.842711 P\n0.943131 0.984580 0.657289 P\n0.556869 0.515420 0.657289 P\n0.556869 0.984580 0.157289 P\n0.943131 0.515420 0.157289 P\n0.056869 0.015420 0.342711 P\n0.443131 0.484580 0.342711 P\n0.250000 0.750000 0.902630 P\n0.750000 0.250000 0.597370 P\n0.750000 0.250000 0.097370 P\n0.250000 0.750000 0.402630 P\n0.371305 0.033861 0.458026 O\n0.128695 0.466139 0.458026 O\n0.871305 0.966139 0.041974 O\n0.628695 0.533861 0.041974 O\n0.628695 0.966139 0.541974 O\n0.871305 0.533861 0.541974 O\n0.128695 0.033861 0.958026 O\n0.371305 0.466139 0.958026 O\n0.215337 0.130743 0.558650 O\n0.284663 0.369257 0.558650 O\n0.715337 0.869257 0.941350 O\n0.784663 0.630743 0.941350 O\n0.784663 0.869257 0.441350 O\n0.715337 0.630743 0.441350 O\n0.284663 0.130743 0.058650 O\n0.215337 0.369257 0.058650 O\n0.401103 0.209986 0.465606 O\n0.098897 0.290014 0.465606 O\n0.901103 0.790014 0.034394 O\n0.598897 0.709986 0.034394 O\n0.598897 0.790014 0.534394 O\n0.901103 0.709986 0.534394 O\n0.098897 0.209986 0.965606 O\n0.401103 0.290014 0.965606 O\n0.452395 0.105630 0.606917 O\n0.047605 0.394370 0.606917 O\n0.952395 0.894370 0.893083 O\n0.547605 0.605630 0.893083 O\n0.547605 0.894370 0.393083 O\n0.952395 0.605630 0.393083 O\n0.047605 0.105630 0.106917 O\n0.452395 0.394370 0.106917 O\n0.462113 0.939431 0.916202 O\n0.037887 0.560569 0.916202 O\n0.962113 0.060569 0.583798 O\n0.537887 0.439431 0.583798 O\n0.537887 0.060569 0.083798 O\n0.962113 0.439431 0.083798 O\n0.037887 0.939431 0.416202 O\n0.462113 0.560569 0.416202 O\n0.480753 0.114233 0.884287 O\n0.019247 0.385767 0.884287 O\n0.980753 0.885767 0.615713 O\n0.519247 0.614233 0.615713 O\n0.519247 0.885767 0.115713 O\n0.980753 0.614233 0.115713 O\n0.019247 0.114233 0.384287 O\n0.480753 0.385767 0.384287 O\n0.539630 0.996785 0.760105 O\n0.960370 0.503215 0.760105 O\n0.039630 0.003215 0.739895 O\n0.460370 0.496785 0.739895 O\n0.460370 0.003215 0.239895 O\n0.039630 0.496785 0.239895 O\n0.960370 0.996785 0.260105 O\n0.539630 0.503215 0.260105 O\n0.297609 0.017671 0.806851 O\n0.202391 0.482329 0.806851 O\n0.797609 0.982329 0.693149 O\n0.702391 0.517671 0.693149 O\n0.702391 0.982329 0.193149 O\n0.797609 0.517671 0.193149 O\n0.202391 0.017671 0.306851 O\n0.297609 0.482329 0.306851 O\n0.212121 0.833057 0.837786 O\n0.287879 0.666943 0.837786 O\n0.712121 0.166943 0.662214 O\n0.787879 0.333057 0.662214 O\n0.787879 0.166943 0.162214 O\n0.712121 0.333057 0.162214 O\n0.287879 0.833057 0.337786 O\n0.212121 0.666943 0.337786 O\n0.133485 0.726509 0.968557 O\n0.366515 0.773491 0.968557 O\n0.633485 0.273491 0.531443 O\n0.866515 0.226509 0.531443 O\n0.866515 0.273491 0.031443 O\n0.633485 0.226509 0.031443 O\n0.366515 0.726509 0.468557 O\n0.133485 0.773491 0.468557 O\n",
"nsites": 128,
"nelements": 4,
"elements": [
"Cs",
"Fe",
"P",
"O"
],
"chemical_system": "Cs-Fe-O-P",
"density": 3.5570222565725937,
"density_atomic": 0.06248839609269191,
"volume": 2048.3803074435086,
"volume_molar": 9.637214485497566,
"formula_full": "Cs12 Fe16 P20 O80",
"formula_reduced": "Cs3Fe4(PO4)5",
"formula_anonymous": "A3B4C5D20",
"energy": -961.96354841,
"energy_per_atom": -7.515340221953125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -870.90754841,
"band_gap": 2.4953,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 80.0000079,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:39.563000Z",
"spacegroup": 56
},
{
"id": "mp-637224",
"created_at": "2022-09-04T14:45:21.294424Z",
"structure_string": "Pu16 O24\n1.0\n8.893238 0.005399 -3.134572\n-4.443452 7.709852 -3.138764\n0.009524 0.011402 9.430795\nPu O\n16 24\ndirect\n0.225249 0.750249 0.974663 Pu\n0.974724 0.225302 0.750137 Pu\n0.774729 0.249751 0.025303 Pu\n0.249865 0.025320 0.774805 Pu\n0.723982 0.749716 0.474202 Pu\n0.750160 0.974727 0.225225 Pu\n0.250256 0.525821 0.275947 Pu\n0.749736 0.474156 0.724059 Pu\n0.999978 0.499994 0.499977 Pu\n0.276004 0.250298 0.525798 Pu\n0.525782 0.276000 0.250232 Pu\n0.474218 0.724006 0.749780 Pu\n0.025317 0.774737 0.249848 Pu\n0.999966 0.000001 0.999969 Pu\n0.500023 0.000007 0.500012 Pu\n0.500013 0.499999 0.000021 Pu\n0.259520 0.991394 0.526436 O\n0.759401 0.232564 0.267986 O\n0.232511 0.267948 0.759299 O\n0.508162 0.768567 0.535251 O\n0.768461 0.535303 0.508292 O\n0.264318 0.027177 0.035369 O\n0.035448 0.264252 0.027171 O\n0.473607 0.740477 0.008679 O\n0.732031 0.240667 0.767446 O\n0.464750 0.491803 0.231492 O\n0.027225 0.035258 0.264248 O\n0.767512 0.732032 0.240691 O\n0.991274 0.526422 0.259443 O\n0.735665 0.972819 0.964666 O\n0.231527 0.464711 0.491749 O\n0.535243 0.508184 0.768487 O\n0.008721 0.473571 0.740524 O\n0.972784 0.964692 0.735727 O\n0.740481 0.008605 0.473573 O\n0.964504 0.735675 0.972776 O\n0.267953 0.759319 0.232520 O\n0.491836 0.231444 0.464779 O\n0.526416 0.259549 0.991358 O\n0.240648 0.767485 0.732062 O\n",
"nsites": 40,
"nelements": 2,
"elements": [
"Pu",
"O"
],
"chemical_system": "O-Pu",
"density": 10.995671338147199,
"density_atomic": 0.061770245284315635,
"volume": 647.5609707536095,
"volume_molar": 9.749258291401198,
"formula_full": "Pu16 O24",
"formula_reduced": "Pu2O3",
"formula_anonymous": "A2B3",
"energy": -486.76010472,
"energy_per_atom": -12.169002618,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -470.27210472,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 80.0000191,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:05.869000Z",
"spacegroup": 206
},
{
"id": "mp-1204444",
"created_at": "2022-09-04T14:41:23.888385Z",
"structure_string": "Ba40 Cr24 F144\n1.0\n0.000000 -0.000000 -15.647337\n-10.477047 10.477047 -7.823668\n10.477047 10.477047 -7.823668\nBa Cr F\n40 24 144\ndirect\n0.018407 0.244167 0.726615 Ba\n0.489190 0.255833 0.773385 Ba\n0.245023 0.273385 0.744167 Ba\n0.762575 0.226615 0.755833 Ba\n0.981593 0.755833 0.273385 Ba\n0.510810 0.744167 0.226615 Ba\n0.754977 0.726615 0.255833 Ba\n0.237425 0.773385 0.244167 Ba\n0.490820 0.546263 0.677242 Ba\n0.214325 0.953737 0.822758 Ba\n0.668063 0.322758 0.046263 Ba\n0.537083 0.177242 0.453737 Ba\n0.509180 0.453737 0.322758 Ba\n0.785675 0.046263 0.177242 Ba\n0.331937 0.677242 0.953737 Ba\n0.462917 0.822758 0.546263 Ba\n0.008084 0.531721 0.691532 Ba\n0.731337 0.968279 0.808468 Ba\n0.199616 0.308468 0.031721 Ba\n0.039805 0.191532 0.468279 Ba\n0.991916 0.468279 0.308468 Ba\n0.268663 0.031721 0.191532 Ba\n0.800384 0.691532 0.968279 Ba\n0.960195 0.808468 0.531721 Ba\n0.725290 0.322550 0.471343 Ba\n0.019183 0.177450 0.028657 Ba\n0.696633 0.528657 0.822550 Ba\n0.547841 0.971343 0.677450 Ba\n0.274710 0.677450 0.528657 Ba\n0.980817 0.822550 0.971343 Ba\n0.303367 0.471343 0.177450 Ba\n0.452159 0.028657 0.322550 Ba\n0.214050 0.337176 0.469432 Ba\n0.520658 0.162824 0.030568 Ba\n0.183482 0.530568 0.837176 Ba\n0.051226 0.969432 0.662824 Ba\n0.785950 0.662824 0.530568 Ba\n0.479342 0.837176 0.969432 Ba\n0.816518 0.469432 0.162824 Ba\n0.948774 0.030568 0.337176 Ba\n0.780435 0.250000 0.250000 Cr\n0.530435 0.750000 0.750000 Cr\n0.219565 0.750000 0.750000 Cr\n0.469565 0.250000 0.250000 Cr\n0.006742 0.250000 0.250000 Cr\n0.756742 0.750000 0.750000 Cr\n0.993258 0.750000 0.750000 Cr\n0.243258 0.250000 0.250000 Cr\n0.405704 0.387272 0.575171 Cr\n0.868146 0.112728 0.924829 Cr\n0.480875 0.424829 0.887272 Cr\n0.292975 0.075171 0.612728 Cr\n0.594296 0.612728 0.424829 Cr\n0.131854 0.887272 0.075171 Cr\n0.519125 0.575171 0.112728 Cr\n0.707025 0.924829 0.387272 Cr\n0.853503 0.417978 0.602175 Cr\n0.373657 0.082022 0.897825 Cr\n0.955679 0.397825 0.917978 Cr\n0.771481 0.102175 0.582022 Cr\n0.146497 0.582022 0.397825 Cr\n0.626343 0.917978 0.102175 Cr\n0.044321 0.602175 0.082022 Cr\n0.228519 0.897825 0.417978 Cr\n0.118824 0.353121 0.657591 F\n0.629535 0.146879 0.842409 F\n0.276414 0.342409 0.853121 F\n0.971945 0.157591 0.646879 F\n0.881176 0.646879 0.342409 F\n0.370465 0.853121 0.157591 F\n0.723586 0.657591 0.146879 F\n0.028055 0.842409 0.353121 F\n0.687124 0.328864 0.187919 F\n0.703907 0.171136 0.312081 F\n0.375043 0.812081 0.828864 F\n0.515988 0.687919 0.671136 F\n0.312876 0.671136 0.812081 F\n0.296093 0.828864 0.687919 F\n0.624957 0.187919 0.171136 F\n0.484012 0.312081 0.328864 F\n0.706564 0.394049 0.317121 F\n0.917734 0.105951 0.182879 F\n0.523685 0.682879 0.894049 F\n0.600612 0.817121 0.605951 F\n0.293436 0.605951 0.682879 F\n0.082266 0.894049 0.817121 F\n0.476315 0.317121 0.105951 F\n0.399388 0.182879 0.394049 F\n0.856567 0.208777 0.332452 F\n0.897796 0.291223 0.167548 F\n0.689019 0.667548 0.708777 F\n0.565344 0.832452 0.791223 F\n0.143433 0.791223 0.667548 F\n0.102204 0.708777 0.832452 F\n0.310981 0.332452 0.291223 F\n0.434656 0.167548 0.208777 F\n0.930105 0.317885 0.367412 F\n0.115402 0.182115 0.132588 F\n0.797517 0.632588 0.817885 F\n0.747990 0.867412 0.682115 F\n0.069895 0.682115 0.632588 F\n0.884598 0.817885 0.867412 F\n0.202483 0.367412 0.182115 F\n0.252010 0.132588 0.317885 F\n0.006264 0.369637 0.188594 F\n0.064495 0.130363 0.311406 F\n0.694859 0.811406 0.869637 F\n0.875901 0.688594 0.630363 F\n0.993736 0.630363 0.811406 F\n0.935505 0.869637 0.688594 F\n0.305141 0.188594 0.130363 F\n0.124099 0.311406 0.369637 F\n0.375062 0.499247 0.508000 F\n0.882309 0.000753 0.992000 F\n0.383062 0.492000 0.999247 F\n0.374309 0.008000 0.500753 F\n0.624938 0.500753 0.492000 F\n0.117691 0.999247 0.008000 F\n0.616938 0.508000 0.000753 F\n0.625691 0.992000 0.499247 F\n0.442682 0.267307 0.633079 F\n0.843068 0.232693 0.866921 F\n0.575761 0.366921 0.767307 F\n0.209988 0.133079 0.732693 F\n0.557318 0.732693 0.366921 F\n0.156932 0.767307 0.133079 F\n0.424239 0.633079 0.232693 F\n0.790012 0.866921 0.267307 F\n0.267233 0.434004 0.679170 F\n0.880407 0.065996 0.820830 F\n0.446403 0.320830 0.934004 F\n0.201238 0.179170 0.565996 F\n0.732767 0.565996 0.320830 F\n0.119593 0.934004 0.179170 F\n0.553597 0.679170 0.065996 F\n0.798762 0.820830 0.434004 F\n0.542484 0.337032 0.469067 F\n0.848583 0.162968 0.030933 F\n0.511551 0.530933 0.837032 F\n0.379516 0.969067 0.662968 F\n0.457516 0.662968 0.530933 F\n0.151417 0.837032 0.969067 F\n0.488449 0.469067 0.162968 F\n0.620484 0.030933 0.337032 F\n0.345516 0.340477 0.527104 F\n0.713097 0.159523 0.972896 F\n0.372620 0.472896 0.840477 F\n0.185993 0.027104 0.659523 F\n0.654484 0.659523 0.472896 F\n0.286903 0.840477 0.027104 F\n0.627380 0.527104 0.159523 F\n0.814007 0.972896 0.340477 F\n0.481009 0.407212 0.629139 F\n0.017361 0.092788 0.870861 F\n0.610148 0.370861 0.907212 F\n0.388221 0.129139 0.592788 F\n0.518991 0.592788 0.370861 F\n0.982639 0.907212 0.129139 F\n0.389852 0.629139 0.092788 F\n0.611779 0.870861 0.407212 F\n0.878782 0.480515 0.486553 F\n0.345850 0.019485 0.013447 F\n0.865335 0.513447 0.980515 F\n0.859297 0.986553 0.519485 F\n0.121218 0.519485 0.513447 F\n0.654150 0.980515 0.986553 F\n0.134665 0.486553 0.019485 F\n0.140704 0.013447 0.480515 F\n0.825340 0.362563 0.723287 F\n0.411189 0.137437 0.776713 F\n0.048626 0.276714 0.862563 F\n0.687902 0.223286 0.637437 F\n0.174660 0.637437 0.276714 F\n0.588811 0.862563 0.223286 F\n0.951374 0.723287 0.137437 F\n0.312098 0.776713 0.362563 F\n0.704256 0.500558 0.649833 F\n0.354647 0.999442 0.850167 F\n0.854089 0.350167 0.000558 F\n0.704814 0.149833 0.499442 F\n0.295744 0.499442 0.350167 F\n0.645353 0.000558 0.149833 F\n0.145911 0.649833 0.999442 F\n0.295186 0.850167 0.500558 F\n0.004612 0.331600 0.563133 F\n0.399345 0.168400 0.936867 F\n0.067745 0.436867 0.831600 F\n0.836212 0.063133 0.668400 F\n0.995388 0.668400 0.436867 F\n0.600655 0.831600 0.063133 F\n0.932255 0.563133 0.168400 F\n0.163788 0.936867 0.331600 F\n0.827878 0.328790 0.568784 F\n0.225452 0.171210 0.931216 F\n0.896662 0.431216 0.828790 F\n0.656668 0.068784 0.671210 F\n0.172122 0.671210 0.431216 F\n0.774548 0.828790 0.068784 F\n0.103338 0.568784 0.171210 F\n0.343332 0.931216 0.328790 F\n0.880503 0.501691 0.642613 F\n0.524806 0.998309 0.857387 F\n0.023115 0.357387 0.001691 F\n0.882194 0.142613 0.498309 F\n0.119497 0.498309 0.357387 F\n0.475194 0.001691 0.142613 F\n0.976885 0.642613 0.998309 F\n0.117806 0.857387 0.501691 F\n",
"nsites": 208,
"nelements": 3,
"elements": [
"Ba",
"Cr",
"F"
],
"chemical_system": "Ba-Cr-F",
"density": 4.581003265354258,
"density_atomic": 0.060550135426642095,
"volume": 3435.1698560938294,
"volume_molar": 9.945709811493261,
"formula_full": "Ba40 Cr24 F144",
"formula_reduced": "Ba5Cr3F18",
"formula_anonymous": "A3B5C18",
"energy": -1351.90093061,
"energy_per_atom": -6.499523704855769,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1237.39693061,
"band_gap": 1.4566,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 80.0000227,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:28.562000Z",
"spacegroup": 88
},
{
"id": "mp-626573",
"created_at": "2022-09-04T14:40:11.243025Z",
"structure_string": "Fe16 H16 O32\n1.0\n6.015304 0.000000 0.000000\n-0.049519 11.314100 0.000000\n-0.013927 -1.411822 12.210478\nFe H O\n16 16 32\ndirect\n0.975925 0.340308 0.082390 Fe\n0.009184 0.157469 0.638317 Fe\n0.792485 0.856224 0.568680 Fe\n0.741484 0.666208 0.128788 Fe\n0.944724 0.663676 0.871327 Fe\n0.021911 0.857772 0.319587 Fe\n0.802254 0.170687 0.379656 Fe\n0.766402 0.352566 0.815385 Fe\n0.484701 0.343147 0.085705 Fe\n0.528722 0.173227 0.636890 Fe\n0.281541 0.857851 0.572619 Fe\n0.248200 0.717653 0.130012 Fe\n0.468279 0.650590 0.870794 Fe\n0.511079 0.884978 0.318718 Fe\n0.297135 0.174167 0.386907 Fe\n0.246958 0.342004 0.828112 Fe\n0.035177 0.015100 0.465708 H\n0.031998 0.406399 0.647073 H\n0.585197 0.756914 0.703248 H\n0.757038 0.905639 0.140444 H\n0.079724 0.722460 0.676450 H\n0.007277 0.624404 0.305545 H\n0.739328 0.495423 0.992563 H\n0.595354 0.275919 0.264261 H\n0.476540 0.414073 0.657918 H\n0.549365 0.209201 0.908262 H\n0.234164 0.510526 0.976357 H\n0.535405 0.012187 0.498115 H\n0.480236 0.659965 0.313596 H\n0.191397 0.215076 0.182990 H\n0.269404 0.510722 0.188267 H\n0.240092 0.104408 0.809330 H\n0.056929 0.238728 0.315452 O\n0.035738 0.032081 0.386841 O\n0.021995 0.358512 0.707933 O\n0.998203 0.317332 0.923801 O\n0.697241 0.743687 0.816153 O\n0.739992 0.522490 0.867864 O\n0.756020 0.855621 0.200188 O\n0.762378 0.828796 0.411299 O\n0.040066 0.746501 0.601994 O\n0.030994 0.979274 0.596261 O\n0.998971 0.672981 0.245031 O\n0.991393 0.696071 0.032385 O\n0.723875 0.264775 0.137944 O\n0.735522 0.481155 0.074227 O\n0.759994 0.177155 0.749052 O\n0.778128 0.201215 0.537356 O\n0.553458 0.277103 0.343165 O\n0.538545 0.050871 0.365823 O\n0.493717 0.357943 0.711869 O\n0.512025 0.294031 0.922600 O\n0.204460 0.700560 0.798508 O\n0.270905 0.505794 0.897831 O\n0.259979 0.872706 0.209712 O\n0.279659 0.824394 0.415259 O\n0.540704 0.773158 0.625133 O\n0.531534 0.991238 0.575855 O\n0.482313 0.646261 0.233483 O\n0.494794 0.698808 0.031074 O\n0.229681 0.231111 0.106508 O\n0.235460 0.461088 0.119155 O\n0.260533 0.163263 0.757958 O\n0.269447 0.199970 0.545107 O\n",
"nsites": 64,
"nelements": 3,
"elements": [
"Fe",
"H",
"O"
],
"chemical_system": "Fe-H-O",
"density": 2.840695990522625,
"density_atomic": 0.07701400610593202,
"volume": 831.0176711489156,
"volume_molar": 7.8195396714158765,
"formula_full": "Fe16 H16 O32",
"formula_reduced": "FeHO2",
"formula_anonymous": "ABC2",
"energy": -436.11684167,
"energy_per_atom": -6.81432565109375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -378.03684167,
"band_gap": 0.8373999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 80.0000346,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:46.598000Z",
"spacegroup": 1
},
{
"id": "mp-1328340",
"created_at": "2022-09-04T14:39:59.809201Z",
"structure_string": "Ca8 Fe16 O32\n1.0\n3.128423 5.502726 0.000000\n-3.128423 5.502726 0.000000\n0.000000 3.918676 20.342114\nCa Fe O\n8 16 32\ndirect\n0.647168 0.647168 0.028236 Ca\n0.124641 0.124641 0.126046 Ca\n0.903250 0.903250 0.284618 Ca\n0.375106 0.375106 0.375409 Ca\n0.625221 0.625221 0.625321 Ca\n0.504681 0.504681 0.497069 Ca\n0.877028 0.877028 0.875251 Ca\n0.750822 0.750822 0.751473 Ca\n0.633870 0.116654 0.125176 Fe\n0.250977 0.250977 0.251856 Fe\n0.116654 0.633870 0.125176 Fe\n0.148032 0.148032 0.534828 Fe\n0.888722 0.372987 0.373421 Fe\n0.601770 0.601770 0.219733 Fe\n0.397115 0.397115 0.782917 Fe\n0.372987 0.888722 0.373421 Fe\n0.127536 0.624185 0.624467 Fe\n0.854514 0.854514 0.465440 Fe\n0.624185 0.127536 0.624467 Fe\n0.875127 0.372086 0.874911 Fe\n0.372086 0.875128 0.874911 Fe\n0.103691 0.103691 0.715754 Fe\n0.994965 0.994965 0.004991 Fe\n0.350524 0.350524 0.969607 Fe\n0.259972 0.810585 0.064340 O\n0.923465 0.923465 0.177072 O\n0.810585 0.259972 0.064340 O\n0.825468 0.825468 0.066976 O\n0.432764 0.432764 0.186294 O\n0.510079 0.068669 0.312479 O\n0.445904 0.954072 0.189535 O\n0.177274 0.177274 0.438223 O\n0.068669 0.510079 0.312479 O\n0.322143 0.322143 0.065050 O\n0.086351 0.086351 0.315953 O\n0.954072 0.445904 0.189535 O\n0.807403 0.289993 0.566448 O\n0.698058 0.698058 0.426584 O\n0.720308 0.188765 0.429466 O\n0.425497 0.425497 0.683911 O\n0.289993 0.807403 0.566448 O\n0.575271 0.575271 0.314896 O\n0.312665 0.312665 0.568217 O\n0.188765 0.720308 0.429466 O\n0.941835 0.941835 0.681792 O\n0.062731 0.533773 0.818906 O\n0.962620 0.443546 0.683459 O\n0.675219 0.675219 0.919936 O\n0.533773 0.062731 0.818906 O\n0.824942 0.824942 0.564872 O\n0.553616 0.553616 0.818505 O\n0.443546 0.962620 0.683459 O\n0.175961 0.175961 0.939725 O\n0.194379 0.705001 0.941453 O\n0.074917 0.074917 0.815864 O\n0.705001 0.194379 0.941453 O\n",
"nsites": 56,
"nelements": 3,
"elements": [
"Ca",
"Fe",
"O"
],
"chemical_system": "Ca-Fe-O",
"density": 4.092529813124474,
"density_atomic": 0.07995738628101234,
"volume": 700.3730687642355,
"volume_molar": 7.5316878653774735,
"formula_full": "Ca8 Fe16 O32",
"formula_reduced": "Ca(FeO2)2",
"formula_anonymous": "AB2C4",
"energy": -426.05628699,
"energy_per_atom": -7.608147981964286,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -367.97628699,
"band_gap": 1.5783999999999998,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 80.0001006,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:46.898000Z",
"spacegroup": 8
},
{
"id": "mp-16552",
"created_at": "2022-09-04T14:47:57.644721Z",
"structure_string": "Mn16 Ag16 P48 O144\n1.0\n14.811416 0.000000 0.000000\n0.000000 14.771869 0.000000\n0.000000 0.000000 14.786283\nMn Ag P O\n16 16 48 144\ndirect\n0.115744 0.865770 0.376549 Mn\n0.384256 0.134230 0.876549 Mn\n0.615744 0.634230 0.623451 Mn\n0.884256 0.365770 0.123451 Mn\n0.625926 0.123487 0.374909 Mn\n0.874074 0.876513 0.874909 Mn\n0.125926 0.376513 0.625091 Mn\n0.374074 0.623487 0.125091 Mn\n0.622191 0.873415 0.124613 Mn\n0.877809 0.126585 0.624613 Mn\n0.122191 0.626585 0.875387 Mn\n0.377809 0.373415 0.375387 Mn\n0.866926 0.614888 0.372646 Mn\n0.633074 0.385112 0.872646 Mn\n0.366926 0.885112 0.627354 Mn\n0.133074 0.114888 0.127354 Mn\n0.000887 0.508946 0.506822 Ag\n0.499113 0.491054 0.006822 Ag\n0.500887 0.991054 0.493178 Ag\n0.999113 0.008946 0.993178 Ag\n0.501863 0.494241 0.503088 Ag\n0.998137 0.505759 0.003088 Ag\n0.001863 0.005759 0.496912 Ag\n0.498137 0.994241 0.996912 Ag\n0.254441 0.755493 0.250877 Ag\n0.245559 0.244507 0.750877 Ag\n0.754441 0.744507 0.749123 Ag\n0.745559 0.255493 0.249123 Ag\n0.757721 0.755841 0.247959 Ag\n0.742279 0.244159 0.747959 Ag\n0.257721 0.744159 0.752041 Ag\n0.242279 0.255841 0.252041 Ag\n0.472358 0.024753 0.233270 P\n0.027642 0.975247 0.733270 P\n0.972358 0.475247 0.766730 P\n0.527642 0.524753 0.266730 P\n0.275205 0.003770 0.277679 P\n0.224795 0.996230 0.777679 P\n0.775205 0.496230 0.722321 P\n0.724795 0.503770 0.222321 P\n0.255995 0.024280 0.476103 P\n0.244005 0.975720 0.976103 P\n0.755995 0.475720 0.523897 P\n0.744005 0.524280 0.023897 P\n0.273391 0.223664 0.515049 P\n0.226609 0.776336 0.015049 P\n0.773391 0.276336 0.484951 P\n0.726609 0.723664 0.984951 P\n0.472326 0.234329 0.524431 P\n0.027674 0.765671 0.024431 P\n0.972326 0.265671 0.475569 P\n0.527674 0.734329 0.975569 P\n0.496592 0.276600 0.721898 P\n0.003408 0.723400 0.221898 P\n0.996592 0.223400 0.278102 P\n0.503408 0.776600 0.778102 P\n0.475296 0.475344 0.736952 P\n0.024704 0.524656 0.236952 P\n0.975296 0.024656 0.263048 P\n0.524704 0.975344 0.763048 P\n0.276303 0.493360 0.777515 P\n0.223697 0.506640 0.277515 P\n0.776303 0.006640 0.222485 P\n0.723697 0.993360 0.722485 P\n0.262593 0.475333 0.976347 P\n0.237407 0.524667 0.476347 P\n0.762593 0.024667 0.023653 P\n0.737407 0.975333 0.523653 P\n0.227407 0.275480 0.991464 P\n0.272593 0.724520 0.491464 P\n0.727407 0.224520 0.008536 P\n0.772593 0.775480 0.508536 P\n0.030091 0.253355 0.972457 P\n0.469909 0.746645 0.472457 P\n0.530091 0.246645 0.027543 P\n0.969909 0.753355 0.527543 P\n0.984364 0.275855 0.775530 P\n0.515636 0.724145 0.275530 P\n0.484364 0.224145 0.224470 P\n0.015636 0.775855 0.724470 P\n0.520545 0.974757 0.158865 O\n0.979455 0.025243 0.658865 O\n0.020545 0.525243 0.841135 O\n0.479455 0.474757 0.341135 O\n0.374040 0.978507 0.239423 O\n0.125960 0.021493 0.739423 O\n0.874040 0.521493 0.760577 O\n0.625960 0.478507 0.260577 O\n0.447015 0.124902 0.196711 O\n0.052985 0.875098 0.696711 O\n0.947015 0.375098 0.803289 O\n0.552985 0.624902 0.303289 O\n0.516700 0.030737 0.324445 O\n0.983300 0.969263 0.824445 O\n0.016700 0.469263 0.675555 O\n0.483300 0.530737 0.175555 O\n0.300548 0.040631 0.377460 O\n0.199452 0.959369 0.877460 O\n0.800548 0.459369 0.622540 O\n0.699452 0.540631 0.122540 O\n0.223950 0.916109 0.283156 O\n0.276050 0.083891 0.783156 O\n0.723950 0.583891 0.716844 O\n0.776050 0.416109 0.216844 O\n0.235835 0.081610 0.225668 O\n0.264165 0.918390 0.725668 O\n0.735835 0.418390 0.774332 O\n0.764165 0.581610 0.274332 O\n0.227339 0.125299 0.505428 O\n0.272661 0.874701 0.005428 O\n0.727339 0.374701 0.494572 O\n0.772661 0.625299 0.994572 O\n0.169964 0.970962 0.469340 O\n0.330036 0.029038 0.969340 O\n0.669964 0.529038 0.530660 O\n0.830036 0.470962 0.030660 O\n0.331126 0.991325 0.535670 O\n0.168874 0.008675 0.035670 O\n0.831126 0.508675 0.464330 O\n0.668874 0.491325 0.964330 O\n0.222180 0.270940 0.589263 O\n0.277820 0.729060 0.089263 O\n0.722180 0.229060 0.410737 O\n0.777820 0.770940 0.910737 O\n0.280487 0.268247 0.424171 O\n0.219513 0.731753 0.924171 O\n0.780487 0.231753 0.575829 O\n0.719513 0.768247 0.075829 O\n0.372906 0.198725 0.553552 O\n0.127094 0.801275 0.053552 O\n0.872906 0.301275 0.446448 O\n0.627094 0.698725 0.946448 O\n0.521233 0.242595 0.621351 O\n0.978767 0.757405 0.121351 O\n0.021233 0.257405 0.378649 O\n0.478767 0.742595 0.878649 O\n0.520004 0.160782 0.473506 O\n0.979996 0.839218 0.973506 O\n0.020004 0.339218 0.526494 O\n0.479996 0.660782 0.026494 O\n0.465783 0.326602 0.481634 O\n0.034217 0.673398 0.981634 O\n0.965783 0.173398 0.518366 O\n0.534217 0.826602 0.018366 O\n0.450704 0.374234 0.702043 O\n0.049296 0.625766 0.202043 O\n0.950704 0.125766 0.297957 O\n0.549296 0.874234 0.797957 O\n0.585471 0.287384 0.769896 O\n0.914529 0.712616 0.269896 O\n0.085471 0.212616 0.230104 O\n0.414529 0.787384 0.730104 O\n0.425388 0.217582 0.763352 O\n0.074612 0.782418 0.263352 O\n0.925388 0.282418 0.236648 O\n0.574612 0.717582 0.736648 O\n0.520178 0.471383 0.827798 O\n0.979822 0.528617 0.327798 O\n0.020178 0.028617 0.172202 O\n0.479822 0.971383 0.672202 O\n0.521908 0.525098 0.661295 O\n0.978092 0.474902 0.161295 O\n0.021908 0.974902 0.338705 O\n0.478092 0.025098 0.838705 O\n0.376417 0.519522 0.744047 O\n0.123583 0.480478 0.244047 O\n0.876417 0.980478 0.255953 O\n0.623583 0.019522 0.755953 O\n0.228808 0.582856 0.787061 O\n0.271192 0.417144 0.287061 O\n0.728808 0.917144 0.212939 O\n0.771192 0.082856 0.712939 O\n0.234684 0.421130 0.719692 O\n0.265316 0.578870 0.219693 O\n0.734684 0.078870 0.280307 O\n0.765316 0.921130 0.780308 O\n0.296440 0.448695 0.875541 O\n0.203560 0.551305 0.375541 O\n0.796440 0.051305 0.124459 O\n0.703560 0.948695 0.624459 O\n0.338299 0.522446 0.025215 O\n0.161701 0.477554 0.525215 O\n0.838299 0.977554 0.974785 O\n0.661701 0.022446 0.474785 O\n0.172046 0.520675 0.972242 O\n0.327954 0.479325 0.472242 O\n0.672046 0.979325 0.027758 O\n0.827954 0.020675 0.527758 O\n0.255727 0.376385 0.021540 O\n0.244273 0.623615 0.521540 O\n0.755727 0.123615 0.978460 O\n0.744273 0.876385 0.478460 O\n0.128706 0.293278 0.947132 O\n0.371294 0.706722 0.447132 O\n0.628706 0.206722 0.052868 O\n0.871294 0.793278 0.552868 O\n0.220860 0.222621 0.077836 O\n0.279140 0.777379 0.577836 O\n0.720860 0.277379 0.922164 O\n0.779140 0.722621 0.422164 O\n0.286632 0.241010 0.916212 O\n0.213368 0.758990 0.416212 O\n0.786632 0.258990 0.083788 O\n0.713368 0.741010 0.583788 O\n0.038547 0.164817 0.022004 O\n0.461453 0.835183 0.522004 O\n0.538547 0.335183 0.977996 O\n0.961453 0.664817 0.477996 O\n0.976113 0.327953 0.015117 O\n0.523887 0.672047 0.515117 O\n0.476113 0.172047 0.984883 O\n0.023887 0.827953 0.484883 O\n0.992237 0.228276 0.873384 O\n0.507763 0.771724 0.373384 O\n0.492237 0.271724 0.126616 O\n0.007763 0.728276 0.626616 O\n0.075481 0.283041 0.731372 O\n0.424519 0.716959 0.231372 O\n0.575481 0.216959 0.268628 O\n0.924519 0.783041 0.768628 O\n0.909989 0.226454 0.727030 O\n0.590011 0.773546 0.227030 O\n0.409989 0.273546 0.272970 O\n0.090011 0.726454 0.772970 O\n",
"nsites": 224,
"nelements": 4,
"elements": [
"Mn",
"Ag",
"P",
"O"
],
"chemical_system": "Ag-Mn-O-P",
"density": 3.282738077002788,
"density_atomic": 0.069239986861413,
"volume": 3235.1248195402786,
"volume_molar": 8.697489749750517,
"formula_full": "Mn16 Ag16 P48 O144",
"formula_reduced": "MnAg(PO3)3",
"formula_anonymous": "ABC3D9",
"energy": -1696.717905,
"energy_per_atom": -7.574633504464286,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1571.101905,
"band_gap": 2.9998000000000005,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 80.0001035,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:16.399000Z",
"spacegroup": 19
},
{
"id": "mp-643577",
"created_at": "2022-09-04T14:46:53.276076Z",
"structure_string": "Mn16 Ge16 O48\n1.0\n5.568531 0.000000 0.000000\n0.000000 9.393998 0.000000\n0.000000 0.000000 19.580389\nMn Ge O\n16 16 48\ndirect\n0.859339 0.654000 0.623639 Mn\n0.140661 0.846000 0.123639 Mn\n0.640661 0.154000 0.376361 Mn\n0.359339 0.346000 0.876361 Mn\n0.140661 0.346000 0.376361 Mn\n0.859339 0.154000 0.876361 Mn\n0.359339 0.846000 0.623639 Mn\n0.640661 0.654000 0.123639 Mn\n0.850730 0.518420 0.877449 Mn\n0.149270 0.981580 0.377449 Mn\n0.649270 0.018420 0.122551 Mn\n0.350730 0.481580 0.622551 Mn\n0.149270 0.481580 0.122551 Mn\n0.850730 0.018420 0.622551 Mn\n0.350730 0.981580 0.877449 Mn\n0.649270 0.518420 0.377449 Mn\n0.534343 0.656750 0.770428 Ge\n0.465657 0.843250 0.270428 Ge\n0.965657 0.156750 0.229572 Ge\n0.034343 0.343250 0.729572 Ge\n0.465657 0.343250 0.229572 Ge\n0.534343 0.156750 0.729572 Ge\n0.034343 0.843250 0.770428 Ge\n0.965657 0.656750 0.270428 Ge\n0.297951 0.662087 0.973062 Ge\n0.702049 0.837913 0.473062 Ge\n0.202049 0.162087 0.026938 Ge\n0.797951 0.337913 0.526938 Ge\n0.702049 0.337913 0.026938 Ge\n0.297951 0.162087 0.526938 Ge\n0.797951 0.837913 0.973062 Ge\n0.202049 0.662087 0.473062 Ge\n0.523523 0.659511 0.680720 O\n0.476477 0.840489 0.180720 O\n0.976477 0.159511 0.319280 O\n0.023523 0.340489 0.819280 O\n0.476477 0.340489 0.319280 O\n0.523523 0.159511 0.819280 O\n0.023523 0.840489 0.680720 O\n0.976477 0.659511 0.180720 O\n0.545435 0.490959 0.809962 O\n0.454565 0.009041 0.309962 O\n0.954565 0.990959 0.190038 O\n0.045435 0.509041 0.690038 O\n0.454565 0.509041 0.190038 O\n0.545435 0.990959 0.690038 O\n0.045435 0.009041 0.809962 O\n0.954565 0.490959 0.309962 O\n0.815628 0.723825 0.805765 O\n0.184372 0.776175 0.305765 O\n0.684372 0.223825 0.194235 O\n0.315628 0.276175 0.694235 O\n0.184372 0.276175 0.194235 O\n0.815628 0.223825 0.694235 O\n0.315628 0.776175 0.805765 O\n0.684372 0.723825 0.305765 O\n0.304141 0.659513 0.063222 O\n0.695859 0.840487 0.563222 O\n0.195859 0.159513 0.936778 O\n0.804141 0.340487 0.436778 O\n0.695859 0.340487 0.936778 O\n0.304141 0.159513 0.436778 O\n0.804141 0.840487 0.063222 O\n0.195859 0.659513 0.563222 O\n0.178709 0.515015 0.931628 O\n0.821291 0.984985 0.431628 O\n0.321291 0.015015 0.068372 O\n0.678709 0.484985 0.568372 O\n0.821291 0.484985 0.068372 O\n0.178709 0.015015 0.568372 O\n0.678709 0.984985 0.931628 O\n0.321291 0.515015 0.431628 O\n0.609356 0.688270 0.945315 O\n0.390644 0.811730 0.445315 O\n0.890644 0.188270 0.054685 O\n0.109356 0.311730 0.554685 O\n0.390644 0.311730 0.054685 O\n0.609356 0.188270 0.554685 O\n0.109356 0.811730 0.945315 O\n0.890644 0.688270 0.445315 O\n",
"nsites": 80,
"nelements": 3,
"elements": [
"Mn",
"Ge",
"O"
],
"chemical_system": "Ge-Mn-O",
"density": 4.5543081909430505,
"density_atomic": 0.07810477151894346,
"volume": 1024.265207415617,
"volume_molar": 7.7103365682843,
"formula_full": "Mn16 Ge16 O48",
"formula_reduced": "MnGeO3",
"formula_anonymous": "ABC3",
"energy": -627.7405095,
"energy_per_atom": -7.84675636875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -568.0765095,
"band_gap": 1.3076,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 80.0001568,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:44.217000Z",
"spacegroup": 61
},
{
"id": "mp-761159",
"created_at": "2022-09-04T14:40:14.480940Z",
"structure_string": "Mn16 O8 F16\n1.0\n8.835245 0.000000 0.000000\n-2.929307 8.414191 0.000000\n-2.965678 -4.194241 7.295427\nMn O F\n16 8 16\ndirect\n0.727088 0.189613 0.954578 Mn\n0.966931 0.962044 0.961252 Mn\n0.988398 0.481887 0.508666 Mn\n0.488985 0.516047 0.003232 Mn\n0.722378 0.477400 0.736469 Mn\n0.794086 0.041726 0.249915 Mn\n0.535183 0.261588 0.311266 Mn\n0.039001 0.248218 0.768341 Mn\n0.777894 0.729864 0.497444 Mn\n0.249808 0.281862 0.525819 Mn\n0.955415 0.734846 0.192065 Mn\n0.481406 0.775918 0.730845 Mn\n0.483920 0.022680 0.517543 Mn\n0.222730 0.974281 0.751695 Mn\n0.279436 0.531202 0.235270 Mn\n0.228373 0.758836 0.021064 Mn\n0.000951 0.255545 0.521456 O\n0.960741 0.716562 0.956229 O\n0.454497 0.000788 0.731486 O\n0.775954 0.513242 0.536039 O\n0.731741 0.957689 0.976364 O\n0.462297 0.244837 0.508267 O\n0.254784 0.527871 0.991017 O\n0.981175 0.979279 0.733265 O\n0.780278 0.241504 0.738629 F\n0.302195 0.243637 0.772096 F\n0.504669 0.560954 0.780862 F\n0.747723 0.272587 0.220676 F\n0.054873 0.022444 0.266866 F\n0.715168 0.453415 0.009427 F\n0.547556 0.771441 0.498411 F\n0.228317 0.720202 0.767311 F\n0.485960 0.450689 0.222301 F\n0.288801 0.043863 0.045545 F\n0.239517 0.508901 0.456244 F\n0.733012 0.773101 0.244588 F\n0.534803 0.984899 0.269002 F\n0.028819 0.275114 0.059943 F\n0.012679 0.725219 0.442737 F\n0.232456 0.768204 0.285777 F\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Mn",
"O",
"F"
],
"chemical_system": "F-Mn-O",
"density": 4.013866694066109,
"density_atomic": 0.07375276591258935,
"volume": 542.3525410207312,
"volume_molar": 8.165308358926293,
"formula_full": "Mn16 O8 F16",
"formula_reduced": "Mn2OF2",
"formula_anonymous": "AB2C2",
"energy": -317.02172044,
"energy_per_atom": -7.925543011,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -277.44572044,
"band_gap": 0.8793000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 80.0001614,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:53.668000Z",
"spacegroup": 1
}
]
}