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=is_magnetic&page=10273",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=is_magnetic&page=10271",
"results": [
{
"id": "mp-1093794",
"created_at": "2022-09-04T14:48:21.007849Z",
"structure_string": "Zn1 Sn1 Rh2\n1.0\n-4.968723 5.421324 7.667868\n4.968723 -5.421324 7.667868\n4.968723 5.421324 -7.667868\nZn Sn Rh\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Zn\n0.000000 0.500000 0.500000 Sn\n0.000000 0.252559 0.252559 Rh\n0.000000 0.747441 0.747441 Rh\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Zn",
"Sn",
"Rh"
],
"chemical_system": "Rh-Sn-Zn",
"density": 0.7837020423732679,
"density_atomic": 0.004841447454365947,
"volume": 826.1991971828297,
"volume_molar": 124.38719653084989,
"formula_full": "Zn1 Sn1 Rh2",
"formula_reduced": "ZnSnRh2",
"formula_anonymous": "ABC2",
"energy": -12.07401783,
"energy_per_atom": -3.0185044575,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -12.07401783,
"band_gap": 0.209,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9992135,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:05.222000Z",
"spacegroup": 71
},
{
"id": "mp-26155",
"created_at": "2022-09-04T14:48:21.010373Z",
"structure_string": "Li2 Mn2 P8 O24\n1.0\n4.224398 5.870943 0.000000\n-4.224398 5.870943 0.000000\n0.000000 4.576456 9.108077\nLi Mn P O\n2 2 8 24\ndirect\n0.025560 0.974440 0.250000 Li\n0.974440 0.025560 0.750000 Li\n0.000000 0.500000 0.500000 Mn\n0.500000 0.000000 0.000000 Mn\n0.739780 0.272027 0.029094 P\n0.696533 0.681591 0.811110 P\n0.260220 0.727973 0.970906 P\n0.303467 0.318409 0.188890 P\n0.272027 0.739780 0.529094 P\n0.727973 0.260220 0.470906 P\n0.318409 0.303467 0.688890 P\n0.681591 0.696533 0.311110 P\n0.491754 0.787647 0.430304 O\n0.678273 0.190985 0.933922 O\n0.808715 0.666443 0.660047 O\n0.321727 0.809015 0.066078 O\n0.466324 0.666168 0.846329 O\n0.093755 0.846201 0.905203 O\n0.872443 0.696083 0.343750 O\n0.809015 0.321727 0.566078 O\n0.212353 0.508246 0.069696 O\n0.153799 0.906245 0.594797 O\n0.191285 0.333557 0.339953 O\n0.666443 0.808715 0.160047 O\n0.333832 0.533676 0.653671 O\n0.303917 0.127557 0.156250 O\n0.696083 0.872443 0.843750 O\n0.666168 0.466324 0.346329 O\n0.533676 0.333832 0.153671 O\n0.508246 0.212353 0.569696 O\n0.846201 0.093755 0.405203 O\n0.787647 0.491754 0.930304 O\n0.190985 0.678273 0.433922 O\n0.127557 0.303917 0.656250 O\n0.906245 0.153799 0.094797 O\n0.333557 0.191285 0.839953 O\n",
"nsites": 36,
"nelements": 4,
"elements": [
"Li",
"Mn",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P",
"density": 2.776985460859941,
"density_atomic": 0.07968436559418751,
"volume": 451.78247616777134,
"volume_molar": 7.557493512176846,
"formula_full": "Li2 Mn2 P8 O24",
"formula_reduced": "LiMn(PO3)4",
"formula_anonymous": "ABC4D12",
"energy": -276.43831414,
"energy_per_atom": -7.678842059444444,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -256.61431414,
"band_gap": 1.2053,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0041002,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:53.461000Z",
"spacegroup": 15
},
{
"id": "mp-758650",
"created_at": "2022-09-04T14:48:21.012099Z",
"structure_string": "Li12 Mn2 Ni14 O32\n1.0\n6.449834 0.000000 0.000000\n-3.123621 6.963382 0.000000\n-2.105190 -1.841221 12.290485\nLi Mn Ni O\n12 2 14 32\ndirect\n0.721710 0.806891 0.776475 Li\n0.224992 0.806006 0.282408 Li\n0.036987 0.682446 0.470619 Li\n0.349239 0.555940 0.150675 Li\n0.963013 0.317554 0.529381 Li\n0.650761 0.444060 0.849325 Li\n0.775008 0.193994 0.717592 Li\n0.278290 0.193109 0.223525 Li\n0.094678 0.071296 0.406201 Li\n0.905322 0.928704 0.593799 Li\n0.587261 0.059177 0.908676 Li\n0.412739 0.940823 0.091324 Li\n0.751395 0.496990 0.252947 Mn\n0.248605 0.503010 0.747053 Mn\n0.124564 0.751138 0.875244 Ni\n0.936364 0.622264 0.062594 Ni\n0.618205 0.746842 0.371599 Ni\n0.439115 0.622632 0.562628 Ni\n0.063636 0.377736 0.937406 Ni\n0.875436 0.248862 0.124756 Ni\n0.560885 0.377368 0.437372 Ni\n0.188186 0.131560 0.812415 Ni\n0.381795 0.253158 0.628401 Ni\n0.000000 0.000000 0.000000 Ni\n0.811814 0.868440 0.187585 Ni\n0.696279 0.125281 0.315326 Ni\n0.500000 0.000000 0.500000 Ni\n0.303721 0.874719 0.684674 Ni\n0.865121 0.728480 0.936139 O\n0.897115 0.756584 0.326501 O\n0.386525 0.777881 0.813223 O\n0.198105 0.631630 0.014651 O\n0.359143 0.747866 0.424165 O\n0.982492 0.479634 0.812466 O\n0.017508 0.520366 0.187534 O\n0.166784 0.588826 0.613629 O\n0.801895 0.368370 0.985349 O\n0.833216 0.411174 0.386371 O\n0.680250 0.604490 0.122011 O\n0.696767 0.648358 0.499580 O\n0.319750 0.395510 0.877989 O\n0.472942 0.466734 0.288096 O\n0.527058 0.533266 0.711904 O\n0.134879 0.271520 0.063861 O\n0.303233 0.351642 0.500420 O\n0.915241 0.119188 0.862113 O\n0.958232 0.124094 0.259365 O\n0.102885 0.243416 0.673499 O\n0.734649 0.992900 0.050767 O\n0.785343 0.039134 0.444425 O\n0.613475 0.222119 0.186777 O\n0.640857 0.252134 0.575835 O\n0.265351 0.007100 0.949233 O\n0.420160 0.114589 0.366011 O\n0.462137 0.161015 0.760613 O\n0.084759 0.880812 0.137887 O\n0.214657 0.960866 0.555575 O\n0.041768 0.875906 0.740635 O\n0.537863 0.838985 0.239387 O\n0.579840 0.885411 0.633989 O\n",
"nsites": 60,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Ni",
"O"
],
"chemical_system": "Li-Mn-Ni-O",
"density": 4.593138465775831,
"density_atomic": 0.10869597723869145,
"volume": 551.9983491959662,
"volume_molar": 5.540352930242902,
"formula_full": "Li12 Mn2 Ni14 O32",
"formula_reduced": "Li6MnNi7O16",
"formula_anonymous": "AB6C7D16",
"energy": -367.78342332,
"energy_per_atom": -6.129723722,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -306.88942332,
"band_gap": 0.2864,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 17.9993523,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:57.078000Z",
"spacegroup": 2
},
{
"id": "mp-776759",
"created_at": "2022-09-04T14:48:21.018421Z",
"structure_string": "Mn4 Fe2 P6 O24\n1.0\n7.253372 -4.344416 0.000000\n7.253372 4.344416 0.000000\n4.651279 0.000000 7.060521\nMn Fe P O\n4 2 6 24\ndirect\n0.854918 0.854918 0.854918 Mn\n0.645082 0.645082 0.645082 Mn\n0.354918 0.354918 0.354918 Mn\n0.145082 0.145082 0.145082 Mn\n0.000000 0.000000 0.000000 Fe\n0.500000 0.500000 0.500000 Fe\n0.952031 0.250000 0.547969 P\n0.547969 0.952031 0.250000 P\n0.250000 0.547969 0.952031 P\n0.750000 0.452031 0.047969 P\n0.452031 0.047969 0.750000 P\n0.047969 0.750000 0.452031 P\n0.895121 0.678963 0.488919 O\n0.678963 0.488919 0.895121 O\n0.937590 0.096223 0.751147 O\n0.488919 0.895121 0.678963 O\n0.988919 0.178963 0.395121 O\n0.748853 0.403777 0.562410 O\n0.751147 0.937590 0.096223 O\n0.562410 0.748853 0.403777 O\n0.821037 0.604879 0.011081 O\n0.403777 0.562410 0.748853 O\n0.903777 0.248853 0.062410 O\n0.604879 0.011081 0.821037 O\n0.395121 0.988919 0.178963 O\n0.096223 0.751147 0.937590 O\n0.596223 0.437590 0.251147 O\n0.178963 0.395121 0.988919 O\n0.437590 0.251147 0.596223 O\n0.248853 0.062410 0.903777 O\n0.251147 0.596223 0.437590 O\n0.011081 0.821037 0.604879 O\n0.511081 0.104879 0.321037 O\n0.062410 0.903777 0.248853 O\n0.321037 0.511081 0.104879 O\n0.104879 0.321037 0.511081 O\n",
"nsites": 36,
"nelements": 4,
"elements": [
"Mn",
"Fe",
"P",
"O"
],
"chemical_system": "Fe-Mn-O-P",
"density": 3.363303673239651,
"density_atomic": 0.08090295787866461,
"volume": 444.9775501903345,
"volume_molar": 7.443659561905998,
"formula_full": "Mn4 Fe2 P6 O24",
"formula_reduced": "Mn2Fe(PO4)3",
"formula_anonymous": "AB2C3D12",
"energy": -288.16910375000003,
"energy_per_atom": -8.00469732638889,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -260.49710375,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 25.9993728,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:02.063000Z",
"spacegroup": 167
},
{
"id": "mp-1210649",
"created_at": "2022-09-04T14:48:21.024110Z",
"structure_string": "Nb8 Fe4 S16\n1.0\n0.000000 -3.341298 0.000000\n-8.753289 0.000000 0.000000\n0.000000 0.000000 -18.705335\nNb Fe S\n8 4 16\ndirect\n0.750000 0.882107 0.528702 Nb\n0.250000 0.117893 0.471298 Nb\n0.250000 0.617893 0.028702 Nb\n0.750000 0.382107 0.971298 Nb\n0.750000 0.513339 0.400144 Nb\n0.250000 0.486661 0.599856 Nb\n0.250000 0.986661 0.900144 Nb\n0.750000 0.013339 0.099856 Nb\n0.750000 0.763096 0.852511 Fe\n0.250000 0.236904 0.147489 Fe\n0.250000 0.736904 0.352511 Fe\n0.750000 0.263096 0.647489 Fe\n0.750000 0.683558 0.633289 S\n0.250000 0.316442 0.366711 S\n0.250000 0.816442 0.133289 S\n0.750000 0.183558 0.866711 S\n0.750000 0.628911 0.286356 S\n0.250000 0.371089 0.713644 S\n0.250000 0.871089 0.786356 S\n0.750000 0.128911 0.213644 S\n0.750000 0.966588 0.402011 S\n0.250000 0.033412 0.597989 S\n0.250000 0.533412 0.902011 S\n0.750000 0.466588 0.097989 S\n0.750000 0.830626 0.972500 S\n0.250000 0.169374 0.027500 S\n0.250000 0.669374 0.472500 S\n0.750000 0.330626 0.527500 S\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Nb",
"Fe",
"S"
],
"chemical_system": "Fe-Nb-S",
"density": 4.491199042160483,
"density_atomic": 0.051180681283564324,
"volume": 547.0814240409819,
"volume_molar": 11.766433366985861,
"formula_full": "Nb8 Fe4 S16",
"formula_reduced": "Nb2FeS4",
"formula_anonymous": "AB2C4",
"energy": -208.30419524,
"energy_per_atom": -7.439435544285715,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -200.25619524,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 11.0114649,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:58.672000Z",
"spacegroup": 62
},
{
"id": "mp-1219175",
"created_at": "2022-09-04T14:48:21.033635Z",
"structure_string": "Sm2 O1\n1.0\n3.551176 0.000000 0.000000\n0.000000 3.551176 0.000000\n0.000000 0.000000 4.981717\nSm O\n2 1\ndirect\n0.000000 0.000000 0.500000 Sm\n0.500000 0.500000 0.000000 Sm\n0.000000 0.000000 0.000000 O\n",
"nsites": 3,
"nelements": 2,
"elements": [
"Sm",
"O"
],
"chemical_system": "O-Sm",
"density": 8.371442854907846,
"density_atomic": 0.047752686372202,
"volume": 62.82369072635824,
"volume_molar": 12.611103620561199,
"formula_full": "Sm2 O1",
"formula_reduced": "Sm2O",
"formula_anonymous": "AB2",
"energy": -20.527282040000003,
"energy_per_atom": -6.842427346666668,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -19.84028204,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.2004107,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:55.603000Z",
"spacegroup": 123
},
{
"id": "mp-756643",
"created_at": "2022-09-04T14:48:21.044553Z",
"structure_string": "Li4 V4 F12\n1.0\n3.849673 6.109081 0.000000\n-3.849673 6.109081 0.000000\n0.000000 2.354945 5.371498\nLi V F\n4 4 12\ndirect\n0.931486 0.068514 0.250000 Li\n0.685160 0.314840 0.750000 Li\n0.314840 0.685160 0.250000 Li\n0.068514 0.931486 0.750000 Li\n0.836889 0.662766 0.192540 V\n0.662766 0.836889 0.692540 V\n0.337234 0.163111 0.307460 V\n0.163111 0.337234 0.807460 V\n0.027144 0.336331 0.207046 F\n0.924862 0.216365 0.884144 F\n0.587355 0.679872 0.067408 F\n0.679872 0.587355 0.567408 F\n0.783635 0.075138 0.615856 F\n0.663669 0.972856 0.292954 F\n0.336331 0.027144 0.707046 F\n0.216366 0.924862 0.384144 F\n0.320128 0.412645 0.432592 F\n0.412645 0.320128 0.932592 F\n0.075138 0.783635 0.115856 F\n0.972856 0.663669 0.792954 F\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Li",
"V",
"F"
],
"chemical_system": "F-Li-V",
"density": 3.0200888388170584,
"density_atomic": 0.0791598307655781,
"volume": 252.65339511939445,
"volume_molar": 7.607571544504451,
"formula_full": "Li4 V4 F12",
"formula_reduced": "LiVF3",
"formula_anonymous": "ABC3",
"energy": -126.22772952,
"energy_per_atom": -6.311386476,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -113.88372952,
"band_gap": 2.3717,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.0000719,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:09.217000Z",
"spacegroup": 15
},
{
"id": "mp-765221",
"created_at": "2022-09-04T14:48:21.104152Z",
"structure_string": "Mn12 O2 F22\n1.0\n16.214164 0.000000 0.000000\n0.000000 4.964197 0.000000\n0.000000 0.091870 5.887149\nMn O F\n12 2 22\ndirect\n0.415292 0.254355 0.923549 Mn\n0.249490 0.241512 0.579305 Mn\n0.088123 0.230664 0.934736 Mn\n0.744467 0.236377 0.916004 Mn\n0.585350 0.240039 0.604970 Mn\n0.919769 0.257941 0.583708 Mn\n0.588123 0.769336 0.065264 Mn\n0.915292 0.745645 0.076451 Mn\n0.419769 0.742059 0.416292 Mn\n0.244467 0.763623 0.083996 Mn\n0.085350 0.759961 0.395030 Mn\n0.749490 0.758488 0.420695 Mn\n0.634783 0.039901 0.837927 O\n0.134783 0.960099 0.162073 O\n0.308247 0.016308 0.854718 F\n0.974149 0.030806 0.859757 F\n0.138298 0.008380 0.644004 F\n0.475256 0.030270 0.637260 F\n0.810275 0.020218 0.642814 F\n0.310275 0.979782 0.357186 F\n0.474149 0.969194 0.140243 F\n0.638298 0.991620 0.355996 F\n0.808247 0.983692 0.145282 F\n0.975256 0.969730 0.362740 F\n0.024573 0.513811 0.142705 F\n0.356474 0.525318 0.144057 F\n0.532472 0.499815 0.373283 F\n0.188712 0.520390 0.369270 F\n0.859315 0.522140 0.358086 F\n0.694953 0.537555 0.135536 F\n0.359315 0.477860 0.641914 F\n0.856474 0.474682 0.855943 F\n0.194953 0.462445 0.864464 F\n0.032472 0.500185 0.626717 F\n0.524573 0.486189 0.857295 F\n0.688712 0.479610 0.630730 F\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Mn",
"O",
"F"
],
"chemical_system": "F-Mn-O",
"density": 3.8870334194805736,
"density_atomic": 0.07597206023329046,
"volume": 473.85841438883386,
"volume_molar": 7.926783532666573,
"formula_full": "Mn12 O2 F22",
"formula_reduced": "Mn6OF11",
"formula_anonymous": "AB6C11",
"energy": -263.87151863,
"energy_per_atom": -7.32976440638889,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -232.31751863,
"band_gap": 0.2623,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 58.0007962,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:54.591000Z",
"spacegroup": 4
},
{
"id": "mp-1170750",
"created_at": "2022-09-04T14:48:21.081857Z",
"structure_string": "Ca12 Si12 Mo8 O48\n1.0\n-6.227284 6.227284 6.227284\n6.227284 -6.227284 6.227284\n6.227284 6.227284 -6.227284\nCa Si Mo O\n12 12 8 48\ndirect\n0.750000 0.125000 0.375000 Ca\n0.250000 0.375000 0.125000 Ca\n0.125000 0.250000 0.375000 Ca\n0.375000 0.750000 0.125000 Ca\n0.750000 0.625000 0.875000 Ca\n0.125000 0.375000 0.750000 Ca\n0.625000 0.875000 0.750000 Ca\n0.250000 0.875000 0.625000 Ca\n0.875000 0.625000 0.250000 Ca\n0.625000 0.250000 0.875000 Ca\n0.875000 0.750000 0.625000 Ca\n0.375000 0.125000 0.250000 Ca\n0.125000 0.875000 0.250000 Si\n0.875000 0.125000 0.750000 Si\n0.250000 0.625000 0.375000 Si\n0.375000 0.250000 0.625000 Si\n0.750000 0.875000 0.125000 Si\n0.125000 0.750000 0.875000 Si\n0.375000 0.625000 0.750000 Si\n0.625000 0.750000 0.375000 Si\n0.875000 0.250000 0.125000 Si\n0.250000 0.125000 0.875000 Si\n0.750000 0.375000 0.625000 Si\n0.625000 0.375000 0.250000 Si\n0.000000 0.000000 0.000000 Mo\n0.500000 0.000000 0.000000 Mo\n0.000000 0.500000 0.000000 Mo\n0.500000 0.500000 0.000000 Mo\n0.000000 0.500000 0.500000 Mo\n0.500000 0.000000 0.500000 Mo\n0.500000 0.500000 0.500000 Mo\n0.000000 0.000000 0.500000 Mo\n0.489537 0.380146 0.288741 O\n0.299204 0.890610 0.010463 O\n0.609390 0.908594 0.119854 O\n0.591406 0.200796 0.211259 O\n0.119854 0.010463 0.211259 O\n0.200796 0.211259 0.591406 O\n0.200796 0.489537 0.609390 O\n0.211259 0.591406 0.200796 O\n0.380146 0.591406 0.890610 O\n0.908594 0.288741 0.299204 O\n0.288741 0.299204 0.908594 O\n0.211259 0.119854 0.010463 O\n0.489537 0.609390 0.200796 O\n0.890610 0.380146 0.591406 O\n0.010463 0.211259 0.119854 O\n0.609390 0.200796 0.489537 O\n0.591406 0.890610 0.380146 O\n0.010463 0.299204 0.890610 O\n0.908594 0.119854 0.609390 O\n0.619854 0.408594 0.109390 O\n0.119854 0.609390 0.908594 O\n0.288741 0.489537 0.380146 O\n0.890610 0.010463 0.299204 O\n0.299204 0.908594 0.288741 O\n0.510463 0.619854 0.711259 O\n0.700796 0.109390 0.989537 O\n0.390610 0.091406 0.880146 O\n0.408594 0.799204 0.788741 O\n0.880146 0.989537 0.788741 O\n0.799204 0.788741 0.408594 O\n0.799204 0.510463 0.390610 O\n0.788741 0.408594 0.799204 O\n0.700796 0.091406 0.711259 O\n0.109390 0.989537 0.700796 O\n0.711259 0.510463 0.619854 O\n0.619854 0.711259 0.510463 O\n0.880146 0.390610 0.091406 O\n0.091406 0.880146 0.390610 O\n0.989537 0.700796 0.109390 O\n0.408594 0.109390 0.619854 O\n0.390610 0.799204 0.510463 O\n0.989537 0.788741 0.880146 O\n0.109390 0.619854 0.408594 O\n0.510463 0.390610 0.799204 O\n0.788741 0.880146 0.989537 O\n0.711259 0.700796 0.091406 O\n0.091406 0.711259 0.700796 O\n0.380146 0.288741 0.489537 O\n",
"nsites": 80,
"nelements": 4,
"elements": [
"Ca",
"Si",
"Mo",
"O"
],
"chemical_system": "Ca-Mo-O-Si",
"density": 4.045746388513865,
"density_atomic": 0.08281976200525028,
"volume": 965.9530293618626,
"volume_molar": 7.271381387956937,
"formula_full": "Ca12 Si12 Mo8 O48",
"formula_reduced": "Ca3Si3(MoO6)2",
"formula_anonymous": "A2B3C3D12",
"energy": -658.73448118,
"energy_per_atom": -8.23418101475,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -600.14248118,
"band_gap": 3.077000000000001,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 23.9987185,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:27.794000Z",
"spacegroup": 230
},
{
"id": "mp-675397",
"created_at": "2022-09-04T14:48:21.091465Z",
"structure_string": "Na4 Fe8 O12\n1.0\n4.740081 2.712747 0.000000\n-4.740081 2.712747 0.000000\n0.000000 1.294799 10.183727\nNa Fe O\n4 8 12\ndirect\n0.452607 0.800856 0.628895 Na\n0.800856 0.452607 0.628895 Na\n0.199144 0.547393 0.371105 Na\n0.547393 0.199144 0.371105 Na\n0.291403 0.960682 0.127111 Fe\n0.708597 0.039318 0.872889 Fe\n0.165141 0.165141 0.604369 Fe\n0.960682 0.291403 0.127111 Fe\n0.370113 0.370113 0.873118 Fe\n0.629887 0.629887 0.126882 Fe\n0.039318 0.708597 0.872889 Fe\n0.834859 0.834859 0.395631 Fe\n0.662416 0.337584 0.000000 O\n0.337584 0.662416 0.000000 O\n0.618247 0.908701 0.240967 O\n0.000000 0.000000 0.000000 O\n0.381753 0.091299 0.759033 O\n0.861927 0.138073 0.500000 O\n0.279592 0.279592 0.219674 O\n0.091299 0.381753 0.759033 O\n0.500000 0.500000 0.500000 O\n0.908701 0.618247 0.240967 O\n0.720408 0.720408 0.780326 O\n0.138073 0.861927 0.500000 O\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Na",
"Fe",
"O"
],
"chemical_system": "Fe-Na-O",
"density": 4.633012424527444,
"density_atomic": 0.0916388103599189,
"volume": 261.8977691410227,
"volume_molar": 6.571605127071763,
"formula_full": "Na4 Fe8 O12",
"formula_reduced": "NaFe2O3",
"formula_anonymous": "AB2C3",
"energy": -171.05055234,
"energy_per_atom": -7.1271063475,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -144.75855234,
"band_gap": 0.8687,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 36.0001296,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:54.219000Z",
"spacegroup": 12
},
{
"id": "mp-1189137",
"created_at": "2022-09-04T14:48:21.094364Z",
"structure_string": "Hg5 Br11 N1\n1.0\n7.958383 6.456617 0.000000\n-7.958383 6.456617 0.000000\n0.000000 3.325254 6.119191\nHg Br N\n5 11 1\ndirect\n0.148326 0.482256 0.683891 Hg\n0.482256 0.148326 0.683891 Hg\n0.851674 0.517744 0.316109 Hg\n0.517744 0.851674 0.316109 Hg\n0.000000 0.000000 0.000000 Hg\n0.079026 0.327984 0.071554 Br\n0.327984 0.079026 0.071554 Br\n0.920974 0.672016 0.928446 Br\n0.672016 0.920974 0.928446 Br\n0.204231 0.639616 0.302133 Br\n0.639616 0.204231 0.302133 Br\n0.795769 0.360384 0.697867 Br\n0.360384 0.795769 0.697867 Br\n0.144224 0.144224 0.605172 Br\n0.855776 0.855776 0.394828 Br\n0.500000 0.500000 0.500000 Br\n0.500000 0.500000 0.000000 N\n",
"nsites": 17,
"nelements": 3,
"elements": [
"Hg",
"Br",
"N"
],
"chemical_system": "Br-Hg-N",
"density": 5.006230230481494,
"density_atomic": 0.027033050481012618,
"volume": 628.8598473908967,
"volume_molar": 22.276955995882936,
"formula_full": "Hg5 Br11 N1",
"formula_reduced": "Hg5Br11N",
"formula_anonymous": "AB5C11",
"energy": -34.85618258,
"energy_per_atom": -2.0503636811764707,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -28.62118258,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9974125,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:50.642000Z",
"spacegroup": 12
},
{
"id": "mp-28780",
"created_at": "2022-09-04T14:48:21.116385Z",
"structure_string": "Th5 Fe19 P12\n1.0\n1.880784 14.420274 0.000000\n-1.880784 14.420274 0.000000\n0.000000 2.074135 8.985860\nTh Fe P\n5 19 12\ndirect\n0.500000 0.500000 0.500000 Th\n0.581931 0.581931 0.808622 Th\n0.418069 0.418069 0.191378 Th\n0.177054 0.177054 0.224906 Th\n0.822946 0.822946 0.775094 Th\n0.779920 0.779920 0.505653 Fe\n0.758436 0.758436 0.100388 Fe\n0.241564 0.241564 0.899612 Fe\n0.220080 0.220080 0.494347 Fe\n0.342766 0.342766 0.493209 Fe\n0.616001 0.616001 0.109942 Fe\n0.383999 0.383999 0.890058 Fe\n0.527137 0.527137 0.143204 Fe\n0.472863 0.472863 0.856796 Fe\n0.294257 0.294257 0.279916 Fe\n0.705743 0.705743 0.720084 Fe\n0.000000 0.000000 0.000000 Fe\n0.846555 0.846555 0.097790 Fe\n0.088291 0.088291 0.544287 Fe\n0.911709 0.911709 0.455713 Fe\n0.066226 0.066226 0.292567 Fe\n0.933774 0.933774 0.707433 Fe\n0.657234 0.657234 0.506791 Fe\n0.153445 0.153445 0.902210 Fe\n0.918996 0.918996 0.949703 P\n0.081004 0.081004 0.050297 P\n0.695054 0.695054 0.969855 P\n0.304946 0.304946 0.030145 P\n0.398588 0.398588 0.627140 P\n0.733435 0.733435 0.352469 P\n0.153326 0.153326 0.654986 P\n0.846674 0.846674 0.345014 P\n0.013146 0.013146 0.730589 P\n0.986854 0.986854 0.269411 P\n0.601412 0.601412 0.372860 P\n0.266565 0.266565 0.647531 P\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Th",
"Fe",
"P"
],
"chemical_system": "Fe-P-Th",
"density": 8.83360319001898,
"density_atomic": 0.07385848976054805,
"volume": 487.418577291701,
"volume_molar": 8.153620226359898,
"formula_full": "Th5 Fe19 P12",
"formula_reduced": "Th5Fe19P12",
"formula_anonymous": "A5B12C19",
"energy": -289.77689238,
"energy_per_atom": -8.049358121666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -289.77689238,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.626211,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:38.116000Z",
"spacegroup": 12
}
]
}