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=10137",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-is_magnetic&page=10135",
"results": [
{
"id": "mp-1210100",
"created_at": "2022-09-04T14:40:40.399904Z",
"structure_string": "Nd10 In8 Pt4\n1.0\n0.000000 0.000000 3.793239\n8.333066 0.000000 0.000000\n0.000000 18.775599 0.000000\nNd In Pt\n10 8 4\ndirect\n0.000000 0.116997 0.415099 Nd\n0.000000 0.883003 0.584901 Nd\n0.000000 0.383003 0.915099 Nd\n0.000000 0.616997 0.084901 Nd\n0.000000 0.243032 0.218536 Nd\n0.000000 0.756968 0.781464 Nd\n0.000000 0.256968 0.718536 Nd\n0.000000 0.743032 0.281464 Nd\n0.000000 0.000000 0.000000 Nd\n0.000000 0.500000 0.500000 Nd\n0.500000 0.426589 0.350221 In\n0.500000 0.573411 0.649779 In\n0.500000 0.073411 0.850221 In\n0.500000 0.926589 0.149779 In\n0.500000 0.292146 0.068151 In\n0.500000 0.707854 0.931849 In\n0.500000 0.207854 0.568151 In\n0.500000 0.792146 0.431849 In\n0.500000 0.024111 0.302934 Pt\n0.500000 0.975889 0.697066 Pt\n0.500000 0.475889 0.802934 Pt\n0.500000 0.524111 0.197066 Pt\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Nd",
"In",
"Pt"
],
"chemical_system": "In-Nd-Pt",
"density": 8.789206776499787,
"density_atomic": 0.037069254407175935,
"volume": 593.4837468902854,
"volume_molar": 16.24564846611596,
"formula_full": "Nd10 In8 Pt4",
"formula_reduced": "Nd5(In2Pt)2",
"formula_anonymous": "A2B4C5",
"energy": -110.65925796000002,
"energy_per_atom": -5.0299662709090915,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -110.65925796000002,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0822727,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:08.048000Z",
"spacegroup": 55
},
{
"id": "mp-1203456",
"created_at": "2022-09-04T14:40:40.724617Z",
"structure_string": "Hg2 H32 Br12 N8\n1.0\n9.438807 0.000000 0.000000\n0.000000 9.438807 0.000000\n0.000000 0.000000 9.097550\nHg H Br N\n2 32 12 8\ndirect\n0.000000 0.000000 0.000000 Hg\n0.500000 0.500000 0.500000 Hg\n0.736904 0.145850 0.688020 H\n0.263096 0.854150 0.688020 H\n0.236904 0.354150 0.188020 H\n0.763096 0.645850 0.188020 H\n0.854150 0.736904 0.688020 H\n0.145850 0.263096 0.688020 H\n0.645850 0.236904 0.188020 H\n0.354150 0.763096 0.188020 H\n0.263096 0.854150 0.311980 H\n0.736904 0.145850 0.311980 H\n0.763096 0.645850 0.811980 H\n0.236904 0.354150 0.811980 H\n0.145850 0.263096 0.311980 H\n0.854150 0.736904 0.311980 H\n0.354150 0.763096 0.811980 H\n0.645850 0.236904 0.811980 H\n0.646702 0.057966 0.819540 H\n0.353298 0.942034 0.819540 H\n0.146702 0.442034 0.319540 H\n0.853298 0.557966 0.319540 H\n0.942034 0.646702 0.819540 H\n0.057966 0.353298 0.819540 H\n0.557966 0.146702 0.319540 H\n0.442034 0.853298 0.319540 H\n0.353298 0.942034 0.180460 H\n0.646702 0.057966 0.180460 H\n0.853298 0.557966 0.680460 H\n0.146702 0.442034 0.680460 H\n0.057966 0.353298 0.180460 H\n0.942034 0.646702 0.180460 H\n0.442034 0.853298 0.680460 H\n0.557966 0.146702 0.680460 H\n0.000000 0.000000 0.719862 Br\n0.500000 0.500000 0.219862 Br\n0.000000 0.000000 0.280138 Br\n0.500000 0.500000 0.780138 Br\n0.678237 0.880786 0.000000 Br\n0.321763 0.119214 0.000000 Br\n0.178237 0.619214 0.500000 Br\n0.821763 0.380786 0.500000 Br\n0.119214 0.678237 0.000000 Br\n0.880786 0.321763 0.000000 Br\n0.380786 0.178237 0.500000 Br\n0.619214 0.821763 0.500000 Br\n0.646049 0.146049 0.750000 N\n0.353951 0.853951 0.750000 N\n0.146049 0.353951 0.250000 N\n0.853951 0.646049 0.250000 N\n0.853951 0.646049 0.750000 N\n0.146049 0.353951 0.750000 N\n0.646049 0.146049 0.250000 N\n0.353951 0.853951 0.250000 N\n",
"nsites": 54,
"nelements": 4,
"elements": [
"Hg",
"H",
"Br",
"N"
],
"chemical_system": "Br-H-Hg-N",
"density": 3.0820181411864307,
"density_atomic": 0.06662467396809096,
"volume": 810.5105328674871,
"volume_molar": 9.038904659982618,
"formula_full": "Hg2 H32 Br12 N8",
"formula_reduced": "HgH16(Br3N2)2",
"formula_anonymous": "AB4C6D16",
"energy": -233.32396878000003,
"energy_per_atom": -4.320814236666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -224.02796878,
"band_gap": 2.2377,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0009422,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:07.032000Z",
"spacegroup": 128
},
{
"id": "mp-29409",
"created_at": "2022-09-04T14:40:40.333952Z",
"structure_string": "C4 I4 F28\n1.0\n8.635162 0.000000 0.000000\n0.000000 7.781518 0.000000\n0.000000 1.542513 8.664129\nC I F\n4 4 28\ndirect\n0.424985 0.669583 0.718415 C\n0.924985 0.330417 0.781585 C\n0.575015 0.330417 0.281585 C\n0.075015 0.669583 0.218415 C\n0.597192 0.849562 0.812139 I\n0.097192 0.150438 0.687861 I\n0.402808 0.150438 0.187861 I\n0.902808 0.849562 0.312139 I\n0.069884 0.705412 0.065048 F\n0.569884 0.294588 0.434952 F\n0.930116 0.294588 0.934952 F\n0.430116 0.705412 0.565048 F\n0.035126 0.505139 0.270926 F\n0.535126 0.494861 0.229074 F\n0.964874 0.494861 0.729074 F\n0.464874 0.505139 0.770926 F\n0.215338 0.704403 0.269442 F\n0.715338 0.295597 0.230558 F\n0.784662 0.295597 0.730558 F\n0.284662 0.704403 0.769442 F\n0.046361 0.028136 0.206556 F\n0.546361 0.971864 0.293444 F\n0.953639 0.971864 0.793444 F\n0.453639 0.028136 0.706556 F\n0.041233 0.810032 0.491706 F\n0.541233 0.189968 0.008294 F\n0.958767 0.189968 0.508294 F\n0.458767 0.810032 0.991706 F\n0.792902 0.634437 0.392044 F\n0.292902 0.365563 0.107956 F\n0.207098 0.365563 0.607956 F\n0.707098 0.634437 0.892044 F\n0.798944 0.855797 0.113575 F\n0.298944 0.144203 0.386425 F\n0.201056 0.144203 0.886425 F\n0.701056 0.855797 0.613575 F\n",
"nsites": 36,
"nelements": 3,
"elements": [
"C",
"I",
"F"
],
"chemical_system": "C-F-I",
"density": 3.102165384127555,
"density_atomic": 0.06183619740562674,
"volume": 582.1832763074174,
"volume_molar": 9.738860105670112,
"formula_full": "C4 I4 F28",
"formula_reduced": "CIF7",
"formula_anonymous": "ABC7",
"energy": -162.4926785,
"energy_per_atom": -4.513685513888889,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -149.5566785,
"band_gap": 4.6791,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0016724,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:02.718000Z",
"spacegroup": 14
},
{
"id": "mp-542245",
"created_at": "2022-09-04T14:40:40.341604Z",
"structure_string": "Yb8 Pb4 Au8\n1.0\n8.188579 0.000000 0.000000\n0.000000 8.188579 0.000000\n0.000000 0.000000 7.319900\nYb Pb Au\n8 4 8\ndirect\n0.679199 0.320801 0.000000 Yb\n0.820801 0.820801 0.500000 Yb\n0.179199 0.179199 0.500000 Yb\n0.320801 0.679199 0.000000 Yb\n0.165083 0.165083 0.000000 Yb\n0.665083 0.334917 0.500000 Yb\n0.334917 0.665083 0.500000 Yb\n0.834917 0.834917 0.000000 Yb\n0.500000 0.000000 0.250000 Pb\n0.500000 0.000000 0.750000 Pb\n0.000000 0.500000 0.250000 Pb\n0.000000 0.500000 0.750000 Pb\n0.375880 0.375880 0.236069 Au\n0.875880 0.124120 0.736069 Au\n0.124120 0.875880 0.736069 Au\n0.624120 0.624120 0.236069 Au\n0.124120 0.875880 0.263931 Au\n0.875880 0.124120 0.263931 Au\n0.375880 0.375880 0.763931 Au\n0.624120 0.624120 0.763931 Au\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Yb",
"Pb",
"Au"
],
"chemical_system": "Au-Pb-Yb",
"density": 12.818422068317815,
"density_atomic": 0.04074813732322669,
"volume": 490.81998132464025,
"volume_molar": 14.778935076787773,
"formula_full": "Yb8 Pb4 Au8",
"formula_reduced": "Yb2PbAu2",
"formula_anonymous": "AB2C2",
"energy": -69.87863991,
"energy_per_atom": -3.4939319955,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -69.87863991,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0026219,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:06.728000Z",
"spacegroup": 136
},
{
"id": "mp-1018654",
"created_at": "2022-09-04T14:40:40.349263Z",
"structure_string": "Ba2 Mg2 Sn2\n1.0\n5.002261 0.000000 0.000000\n0.000000 5.002261 0.000000\n0.000000 0.000000 8.441304\nBa Mg Sn\n2 2 2\ndirect\n0.000000 0.000000 0.000000 Ba\n0.500000 0.500000 0.000000 Ba\n0.000000 0.500000 0.640638 Mg\n0.500000 0.000000 0.359362 Mg\n0.000000 0.500000 0.302619 Sn\n0.500000 0.000000 0.697381 Sn\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Ba",
"Mg",
"Sn"
],
"chemical_system": "Ba-Mg-Sn",
"density": 4.407831900566198,
"density_atomic": 0.028405930071984806,
"volume": 211.22350103640744,
"volume_molar": 21.200294251020857,
"formula_full": "Ba2 Mg2 Sn2",
"formula_reduced": "BaMgSn",
"formula_anonymous": "ABC",
"energy": -15.354294760000002,
"energy_per_atom": -2.559049126666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -15.354294760000002,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0043018,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:04.203000Z",
"spacegroup": 129
},
{
"id": "mp-29067",
"created_at": "2022-09-04T14:40:40.366258Z",
"structure_string": "S16 N16 Cl8\n1.0\n7.059776 0.000000 0.000000\n0.000000 9.955750 0.000000\n0.000000 4.981652 13.158162\nS N Cl\n16 16 8\ndirect\n0.364519 0.946036 0.710424 S\n0.257377 0.654479 0.771615 S\n0.536653 0.734210 0.649135 S\n0.963347 0.734210 0.149135 S\n0.463347 0.265790 0.350865 S\n0.864519 0.053964 0.789576 S\n0.242623 0.654479 0.271615 S\n0.635481 0.053964 0.289576 S\n0.697011 0.333068 0.929643 S\n0.036653 0.265790 0.850865 S\n0.302989 0.666932 0.070357 S\n0.757377 0.345521 0.728385 S\n0.135481 0.946036 0.210424 S\n0.802989 0.333068 0.429643 S\n0.742623 0.345521 0.228385 S\n0.197011 0.666932 0.570357 S\n0.617838 0.345312 0.820486 N\n0.098225 0.737414 0.054767 N\n0.757655 0.192833 0.712694 N\n0.540727 0.887436 0.663848 N\n0.959273 0.887436 0.163848 N\n0.901775 0.262586 0.945233 N\n0.459273 0.112564 0.336152 N\n0.882162 0.345312 0.320486 N\n0.040727 0.112564 0.836152 N\n0.257655 0.807167 0.787306 N\n0.742345 0.192833 0.212694 N\n0.242345 0.807167 0.287306 N\n0.117838 0.654688 0.679514 N\n0.382162 0.654688 0.179514 N\n0.401775 0.737414 0.554767 N\n0.598225 0.262586 0.445233 N\n0.333480 0.043197 0.085132 Cl\n0.248562 0.434631 0.587516 Cl\n0.251438 0.434631 0.087516 Cl\n0.166520 0.043197 0.585132 Cl\n0.666520 0.956803 0.914868 Cl\n0.751438 0.565369 0.412484 Cl\n0.833480 0.956803 0.414868 Cl\n0.748562 0.565369 0.912484 Cl\n",
"nsites": 40,
"nelements": 3,
"elements": [
"S",
"N",
"Cl"
],
"chemical_system": "Cl-N-S",
"density": 1.832809692398309,
"density_atomic": 0.043251368995242886,
"volume": 924.8262177412118,
"volume_molar": 13.923584154439967,
"formula_full": "S16 N16 Cl8",
"formula_reduced": "S2N2Cl",
"formula_anonymous": "AB2C2",
"energy": -210.08240361,
"energy_per_atom": -5.25206009025,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -199.39440361000004,
"band_gap": 2.5228,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0013681,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:06.989000Z",
"spacegroup": 14
},
{
"id": "mp-553887",
"created_at": "2022-09-04T14:40:40.371512Z",
"structure_string": "Na1 V2 Bi3 O10\n1.0\n-5.666599 0.000000 0.000000\n2.589178 6.627277 0.000000\n-0.572828 -2.577197 -6.723565\nNa V Bi O\n1 2 3 10\ndirect\n0.088699 0.955784 0.475827 Na\n0.742463 0.315782 0.381956 V\n0.326416 0.604978 0.072228 V\n0.976443 0.970140 0.975848 Bi\n0.435212 0.661753 0.594848 Bi\n0.611266 0.234950 0.843255 Bi\n0.588058 0.667722 0.924791 O\n0.775356 0.580567 0.417960 O\n0.084696 0.645376 0.986197 O\n0.276933 0.936142 0.753997 O\n0.015093 0.301206 0.450795 O\n0.253423 0.324850 0.015179 O\n0.667924 0.152737 0.125075 O\n0.390632 0.747524 0.327913 O\n0.501603 0.237718 0.537804 O\n0.782383 0.971172 0.723227 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Na",
"V",
"Bi",
"O"
],
"chemical_system": "Bi-Na-O-V",
"density": 5.99646453612985,
"density_atomic": 0.06336694519556185,
"volume": 252.49757504675514,
"volume_molar": 9.503599615563894,
"formula_full": "Na1 V2 Bi3 O10",
"formula_reduced": "NaV2Bi3O10",
"formula_anonymous": "AB2C3D10",
"energy": -113.91883908,
"energy_per_atom": -7.1199274425,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -103.64883908,
"band_gap": 2.6981,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002639,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:03.068000Z",
"spacegroup": 1
},
{
"id": "mp-1102214",
"created_at": "2022-09-04T14:40:40.397478Z",
"structure_string": "Ba4 Ca4 Pb4\n1.0\n5.394733 0.000000 0.000000\n0.000000 8.956175 0.000000\n0.000000 0.000000 9.837080\nBa Ca Pb\n4 4 4\ndirect\n0.250000 0.521314 0.317637 Ba\n0.250000 0.021314 0.182363 Ba\n0.750000 0.478686 0.682363 Ba\n0.750000 0.978686 0.817637 Ba\n0.250000 0.644744 0.929688 Ca\n0.250000 0.144744 0.570312 Ca\n0.750000 0.355256 0.070312 Ca\n0.750000 0.855256 0.429688 Ca\n0.250000 0.274397 0.891977 Pb\n0.250000 0.774397 0.608023 Pb\n0.750000 0.725603 0.108023 Pb\n0.750000 0.225603 0.391977 Pb\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Ba",
"Ca",
"Pb"
],
"chemical_system": "Ba-Ca-Pb",
"density": 5.374836841505099,
"density_atomic": 0.02524774043454704,
"volume": 475.29005738589325,
"volume_molar": 23.85219689505272,
"formula_full": "Ba4 Ca4 Pb4",
"formula_reduced": "BaCaPb",
"formula_anonymous": "ABC",
"energy": -37.64177749,
"energy_per_atom": -3.1368147908333337,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -37.64177749,
"band_gap": 0.2152000000000002,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0013252,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:03.138000Z",
"spacegroup": 62
},
{
"id": "mp-1220473",
"created_at": "2022-09-04T14:40:40.446276Z",
"structure_string": "Nb2 Tl2 Te2 O12\n1.0\n-3.663756 3.770200 5.188465\n3.663756 -3.770200 5.188465\n3.663756 3.770200 -5.188465\nNb Tl Te O\n2 2 2 12\ndirect\n0.990155 0.010153 0.480002 Nb\n0.469850 0.989847 0.980002 Nb\n0.788899 0.605805 0.683094 Tl\n0.077289 0.394195 0.183094 Tl\n0.503040 0.500000 0.003040 Te\n0.503040 0.000000 0.503040 Te\n0.578424 0.322777 0.755648 O\n0.181139 0.932963 0.748176 O\n0.196259 0.323506 0.765252 O\n0.565195 0.931674 0.742515 O\n0.196259 0.931007 0.372753 O\n0.565195 0.322680 0.133521 O\n0.432871 0.677223 0.255648 O\n0.815214 0.067037 0.248176 O\n0.810841 0.677320 0.242515 O\n0.441746 0.068993 0.265252 O\n0.810841 0.068326 0.633521 O\n0.441746 0.676494 0.872753 O\n",
"nsites": 18,
"nelements": 4,
"elements": [
"Nb",
"Tl",
"Te",
"O"
],
"chemical_system": "Nb-O-Te-Tl",
"density": 6.034371314665238,
"density_atomic": 0.06278887337672898,
"volume": 286.6749956158828,
"volume_molar": 9.591095422062383,
"formula_full": "Nb2 Tl2 Te2 O12",
"formula_reduced": "NbTlTeO6",
"formula_anonymous": "ABCD6",
"energy": -127.61527058,
"energy_per_atom": -7.089737254444445,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -119.37127058,
"band_gap": 2.2669,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0016441,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:07.604000Z",
"spacegroup": 46
},
{
"id": "mp-768335",
"created_at": "2022-09-04T14:40:40.359330Z",
"structure_string": "Li12 Fe8 S16\n1.0\n6.144442 0.000000 0.000000\n0.000000 9.854729 0.000000\n0.000000 0.000000 10.279126\nLi Fe S\n12 8 16\ndirect\n0.539251 0.152326 0.092388 Li\n0.539251 0.152326 0.407612 Li\n0.597967 0.764299 0.250000 Li\n0.902033 0.264299 0.750000 Li\n0.960749 0.652326 0.907612 Li\n0.960749 0.652326 0.592388 Li\n0.039251 0.347674 0.092388 Li\n0.039251 0.347674 0.407612 Li\n0.097967 0.735701 0.250000 Li\n0.402033 0.235701 0.750000 Li\n0.460749 0.847674 0.592388 Li\n0.460749 0.847674 0.907612 Li\n0.549286 0.473285 0.125784 Fe\n0.549286 0.473285 0.374216 Fe\n0.950714 0.973285 0.625784 Fe\n0.950714 0.973285 0.874216 Fe\n0.049286 0.026715 0.125784 Fe\n0.049286 0.026715 0.374216 Fe\n0.450714 0.526715 0.625784 Fe\n0.450714 0.526715 0.874216 Fe\n0.641306 0.673063 0.750000 S\n0.686817 0.365795 0.550746 S\n0.686817 0.365795 0.949254 S\n0.674843 0.048184 0.750000 S\n0.825157 0.548184 0.250000 S\n0.813183 0.865795 0.050746 S\n0.813183 0.865795 0.449254 S\n0.858694 0.173063 0.250000 S\n0.141306 0.826937 0.750000 S\n0.186817 0.134205 0.550746 S\n0.186817 0.134205 0.949254 S\n0.174843 0.451816 0.750000 S\n0.325157 0.951816 0.250000 S\n0.313183 0.634205 0.050746 S\n0.313183 0.634205 0.449254 S\n0.358694 0.326937 0.250000 S\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Li",
"Fe",
"S"
],
"chemical_system": "Fe-Li-S",
"density": 2.782840962816417,
"density_atomic": 0.0578387869791322,
"volume": 622.4196923941114,
"volume_molar": 10.411941664981223,
"formula_full": "Li12 Fe8 S16",
"formula_reduced": "Li3(FeS2)2",
"formula_anonymous": "A2B3C4",
"energy": -189.55662292,
"energy_per_atom": -5.265461747777778,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -181.50862292,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0954888,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:07.296000Z",
"spacegroup": 62
},
{
"id": "mp-20575",
"created_at": "2022-09-04T14:40:40.367328Z",
"structure_string": "Nd4 In2 Ge4\n1.0\n7.596327 0.000000 0.000000\n0.000000 7.596327 0.000000\n0.000000 0.000000 4.361679\nNd In Ge\n4 2 4\ndirect\n0.320553 0.820553 0.500000 Nd\n0.820553 0.679447 0.500000 Nd\n0.179447 0.320553 0.500000 Nd\n0.679447 0.179447 0.500000 Nd\n0.000000 0.000000 0.000000 In\n0.500000 0.500000 0.000000 In\n0.380881 0.119119 0.000000 Ge\n0.880881 0.380881 0.000000 Ge\n0.119119 0.619119 0.000000 Ge\n0.619119 0.880881 0.000000 Ge\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Nd",
"In",
"Ge"
],
"chemical_system": "Ge-In-Nd",
"density": 7.238684415597495,
"density_atomic": 0.03973186914901606,
"volume": 251.68712708920327,
"volume_molar": 15.156953068111912,
"formula_full": "Nd4 In2 Ge4",
"formula_reduced": "Nd2InGe2",
"formula_anonymous": "AB2C2",
"energy": -50.44639722,
"energy_per_atom": -5.044639722,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -50.44639722,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.000868,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:05.981000Z",
"spacegroup": 127
},
{
"id": "mp-4762",
"created_at": "2022-09-04T14:40:40.369054Z",
"structure_string": "Tl4 Ag12 S8\n1.0\n6.949294 0.000000 0.000000\n0.000000 8.870654 0.000000\n0.000000 0.000000 8.956249\nTl Ag S\n4 12 8\ndirect\n0.250000 0.000000 0.899618 Tl\n0.750000 0.500000 0.600382 Tl\n0.750000 0.000000 0.100382 Tl\n0.250000 0.500000 0.399618 Tl\n0.250000 0.000000 0.339109 Ag\n0.387193 0.694409 0.096833 Ag\n0.612807 0.194409 0.403167 Ag\n0.112807 0.305591 0.096833 Ag\n0.612807 0.305591 0.903167 Ag\n0.112807 0.194409 0.596833 Ag\n0.387193 0.805591 0.596833 Ag\n0.887193 0.694409 0.903167 Ag\n0.750000 0.000000 0.660891 Ag\n0.250000 0.500000 0.839109 Ag\n0.887193 0.805591 0.403167 Ag\n0.750000 0.500000 0.160891 Ag\n0.987592 0.319735 0.831372 S\n0.487592 0.180265 0.668628 S\n0.012408 0.819735 0.668628 S\n0.512408 0.680265 0.831372 S\n0.987592 0.180265 0.331372 S\n0.487592 0.319735 0.168628 S\n0.012408 0.680265 0.168628 S\n0.512408 0.819735 0.331372 S\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Tl",
"Ag",
"S"
],
"chemical_system": "Ag-S-Tl",
"density": 7.123522400354351,
"density_atomic": 0.043469911600482164,
"volume": 552.1060226801518,
"volume_molar": 13.853584095931776,
"formula_full": "Tl4 Ag12 S8",
"formula_reduced": "TlAg3S2",
"formula_anonymous": "AB2C3",
"energy": -83.53182083,
"energy_per_atom": -3.4804925345833335,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -79.50782083,
"band_gap": 0.9032999999999998,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0040131,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:03.509000Z",
"spacegroup": 60
}
]
}