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_gap_direct&page=12187",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-is_gap_direct&page=12185",
"results": [
{
"id": "mp-505131",
"created_at": "2022-09-04T14:43:08.518544Z",
"structure_string": "Li2 V2 Cu2 O8\n1.0\n-2.857655 2.908204 4.506173\n2.857655 -2.908204 4.506173\n2.857655 2.908204 -4.506173\nLi V Cu O\n2 2 2 8\ndirect\n0.500000 0.000000 0.000000 Li\n0.500000 0.500000 0.500000 Li\n0.135090 0.385090 0.750000 V\n0.864910 0.614910 0.250000 V\n0.500000 0.000000 0.500000 Cu\n0.000000 0.000000 0.000000 Cu\n0.249769 0.234494 0.484725 O\n0.750231 0.234957 0.984725 O\n0.750231 0.765506 0.515275 O\n0.249769 0.765043 0.015275 O\n0.787775 0.275677 0.512098 O\n0.212225 0.724323 0.487902 O\n0.736420 0.724323 0.012098 O\n0.263580 0.275677 0.987902 O\n",
"nsites": 14,
"nelements": 4,
"elements": [
"Li",
"V",
"Cu",
"O"
],
"chemical_system": "Cu-Li-O-V",
"density": 4.110999665099459,
"density_atomic": 0.09345994473953834,
"volume": 149.7967930434404,
"volume_molar": 6.443552665029906,
"formula_full": "Li2 V2 Cu2 O8",
"formula_reduced": "LiVCuO4",
"formula_anonymous": "ABCD4",
"energy": -97.22095043,
"energy_per_atom": -6.944353602142857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -88.32495043,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9950502,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:12.116000Z",
"spacegroup": 74
},
{
"id": "mp-22856",
"created_at": "2022-09-04T14:43:08.561712Z",
"structure_string": "Bi8 S12\n1.0\n4.021421 0.000000 0.000000\n0.000000 11.170503 0.000000\n0.000000 0.000000 11.735325\nBi S\n8 12\ndirect\n0.250000 0.326444 0.517609 Bi\n0.750000 0.673556 0.482391 Bi\n0.750000 0.826444 0.982391 Bi\n0.250000 0.173556 0.017609 Bi\n0.750000 0.032227 0.656224 Bi\n0.250000 0.967773 0.343776 Bi\n0.250000 0.532227 0.843776 Bi\n0.750000 0.467773 0.156224 Bi\n0.750000 0.370351 0.952422 S\n0.250000 0.629649 0.047578 S\n0.250000 0.870351 0.547578 S\n0.750000 0.129649 0.452422 S\n0.750000 0.445251 0.621575 S\n0.250000 0.554749 0.378425 S\n0.250000 0.945251 0.878425 S\n0.750000 0.054749 0.121575 S\n0.250000 0.309169 0.210817 S\n0.750000 0.690831 0.789183 S\n0.750000 0.809169 0.289183 S\n0.250000 0.190831 0.710817 S\n",
"nsites": 20,
"nelements": 2,
"elements": [
"Bi",
"S"
],
"chemical_system": "Bi-S",
"density": 6.478231082781669,
"density_atomic": 0.03793871378072602,
"volume": 527.1660002917808,
"volume_molar": 15.873339288216528,
"formula_full": "Bi8 S12",
"formula_reduced": "Bi2S3",
"formula_anonymous": "A2B3",
"energy": -93.63698060000002,
"energy_per_atom": -4.68184903,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -87.60098060000001,
"band_gap": 1.3617999999999997,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003335,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:57.858000Z",
"spacegroup": 62
},
{
"id": "mp-8570",
"created_at": "2022-09-04T14:43:08.180359Z",
"structure_string": "Ba12 Zr8 S28\n1.0\n7.170910 0.000000 0.000000\n0.000000 7.170910 0.000000\n0.000000 0.000000 25.547619\nBa Zr S\n12 8 28\ndirect\n0.254791 0.745209 0.500000 Ba\n0.754791 0.754791 0.000000 Ba\n0.245209 0.245209 0.000000 Ba\n0.745209 0.254791 0.500000 Ba\n0.765318 0.234682 0.681115 Ba\n0.234682 0.765318 0.681115 Ba\n0.234682 0.765318 0.318885 Ba\n0.734682 0.734682 0.181115 Ba\n0.265318 0.265318 0.181115 Ba\n0.734682 0.734682 0.818885 Ba\n0.265318 0.265318 0.818885 Ba\n0.765318 0.234682 0.318885 Ba\n0.749068 0.749068 0.599897 Zr\n0.250932 0.250932 0.599897 Zr\n0.749068 0.749068 0.400103 Zr\n0.249068 0.750932 0.099897 Zr\n0.750932 0.249068 0.099897 Zr\n0.750932 0.249068 0.900103 Zr\n0.249068 0.750932 0.900103 Zr\n0.250932 0.250932 0.400103 Zr\n0.000000 0.500000 0.404267 S\n0.000000 0.500000 0.904267 S\n0.500000 0.000000 0.095733 S\n0.500000 0.000000 0.595733 S\n0.000000 0.500000 0.595733 S\n0.000000 0.500000 0.095733 S\n0.500000 0.000000 0.904267 S\n0.500000 0.000000 0.404267 S\n0.500000 0.500000 0.612714 S\n0.000000 0.000000 0.112714 S\n0.000000 0.000000 0.887286 S\n0.500000 0.500000 0.387286 S\n0.786002 0.786002 0.697915 S\n0.213998 0.213998 0.697915 S\n0.786002 0.786002 0.302085 S\n0.286002 0.713998 0.197915 S\n0.713998 0.286002 0.197915 S\n0.713998 0.286002 0.802085 S\n0.286002 0.713998 0.802085 S\n0.213998 0.213998 0.302085 S\n0.000000 0.000000 0.418175 S\n0.500000 0.500000 0.918175 S\n0.500000 0.500000 0.081825 S\n0.000000 0.000000 0.581825 S\n0.293983 0.293983 0.500000 S\n0.206017 0.793983 0.000000 S\n0.793983 0.206017 0.000000 S\n0.706017 0.706017 0.500000 S\n",
"nsites": 48,
"nelements": 3,
"elements": [
"Ba",
"Zr",
"S"
],
"chemical_system": "Ba-S-Zr",
"density": 4.140306572163254,
"density_atomic": 0.03653778895531484,
"volume": 1313.708392664462,
"volume_molar": 16.481951787955712,
"formula_full": "Ba12 Zr8 S28",
"formula_reduced": "Ba3Zr2S7",
"formula_anonymous": "A2B3C7",
"energy": -310.42776228,
"energy_per_atom": -6.4672450475000005,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -296.34376228,
"band_gap": 1.1359000000000004,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 3.4e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:03.143000Z",
"spacegroup": 136
},
{
"id": "mp-690540",
"created_at": "2022-09-04T14:43:08.184486Z",
"structure_string": "V2 Bi4 O11\n1.0\n5.531564 0.000000 0.000000\n1.976207 6.478488 0.000000\n0.346806 0.830952 7.873765\nV Bi O\n2 4 11\ndirect\n0.948871 0.543542 0.588933 V\n0.136395 0.058094 0.181385 V\n0.126554 0.982331 0.637471 Bi\n0.678922 0.805874 0.968149 Bi\n0.432436 0.390749 0.843857 Bi\n0.588282 0.278025 0.324801 Bi\n0.341110 0.936487 0.344085 O\n0.775228 0.040115 0.793349 O\n0.899347 0.945823 0.160503 O\n0.325013 0.083971 0.991887 O\n0.925347 0.799400 0.515080 O\n0.482972 0.470515 0.095793 O\n0.707560 0.444967 0.535941 O\n0.979195 0.525656 0.814494 O\n0.239974 0.380012 0.537758 O\n0.400428 0.738994 0.784750 O\n0.978965 0.299445 0.244866 O\n",
"nsites": 17,
"nelements": 3,
"elements": [
"V",
"Bi",
"O"
],
"chemical_system": "Bi-O-V",
"density": 6.554679819053878,
"density_atomic": 0.06024831045235788,
"volume": 282.1655889162729,
"volume_molar": 9.995534671071125,
"formula_full": "V2 Bi4 O11",
"formula_reduced": "V2Bi4O11",
"formula_anonymous": "A2B4C11",
"energy": -120.47733197,
"energy_per_atom": -7.086901880588235,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -109.52033197,
"band_gap": 2.2934000000000005,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003748,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:14.474000Z",
"spacegroup": 1
},
{
"id": "mp-17123",
"created_at": "2022-09-04T14:43:08.185008Z",
"structure_string": "Si16 Os8\n1.0\n4.080220 -5.110407 0.000000\n4.080220 5.110407 0.000000\n0.000000 0.000000 8.275559\nSi Os\n16 8\ndirect\n0.179167 0.925342 0.724432 Si\n0.320833 0.574658 0.224432 Si\n0.425342 0.679167 0.775568 Si\n0.074658 0.820833 0.275568 Si\n0.820833 0.074658 0.275568 Si\n0.679167 0.425342 0.775568 Si\n0.574658 0.320833 0.224432 Si\n0.925342 0.179167 0.724432 Si\n0.850499 0.594403 0.058158 Si\n0.649501 0.905597 0.558158 Si\n0.094403 0.350499 0.441842 Si\n0.405597 0.149501 0.941842 Si\n0.149501 0.405597 0.941842 Si\n0.350499 0.094403 0.441842 Si\n0.905597 0.649501 0.558158 Si\n0.594403 0.850499 0.058158 Si\n0.811275 0.811275 0.817557 Os\n0.688725 0.688725 0.317557 Os\n0.311275 0.311275 0.682443 Os\n0.188725 0.188725 0.182443 Os\n0.284574 0.715426 0.500000 Os\n0.215426 0.784574 0.000000 Os\n0.715426 0.284574 0.500000 Os\n0.784574 0.215426 0.000000 Os\n",
"nsites": 24,
"nelements": 2,
"elements": [
"Si",
"Os"
],
"chemical_system": "Os-Si",
"density": 9.484515397337265,
"density_atomic": 0.06954162537841663,
"volume": 345.11704133174874,
"volume_molar": 8.659764173227204,
"formula_full": "Si16 Os8",
"formula_reduced": "Si2Os",
"formula_anonymous": "AB2",
"energy": -186.27926946,
"energy_per_atom": -7.7616362274999995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -187.41526946,
"band_gap": 0.6496999999999993,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003137,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:16.732000Z",
"spacegroup": 64
},
{
"id": "mp-1026452",
"created_at": "2022-09-04T14:43:08.191515Z",
"structure_string": "Hf1 Mg14 W1\n1.0\n6.307257 0.000000 0.000000\n-3.153629 5.462244 0.000000\n0.000000 0.000000 10.006939\nHf Mg W\n1 14 1\ndirect\n0.166667 0.333333 0.625000 Hf\n0.165803 0.832901 0.125000 Mg\n0.172878 0.836439 0.625000 Mg\n0.667099 0.334197 0.125000 Mg\n0.663561 0.327122 0.625000 Mg\n0.667099 0.832901 0.125000 Mg\n0.663561 0.836439 0.625000 Mg\n0.326330 0.173670 0.365602 Mg\n0.326330 0.173670 0.884398 Mg\n0.326330 0.652661 0.365602 Mg\n0.326330 0.652661 0.884398 Mg\n0.847339 0.173670 0.365602 Mg\n0.847339 0.173670 0.884398 Mg\n0.833333 0.666667 0.378586 Mg\n0.833333 0.666667 0.871414 Mg\n0.166667 0.333333 0.125000 W\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Hf",
"Mg",
"W"
],
"chemical_system": "Hf-Mg-W",
"density": 3.3841091856339474,
"density_atomic": 0.0464095231884756,
"volume": 344.75682792563396,
"volume_molar": 12.976088410870416,
"formula_full": "Hf1 Mg14 W1",
"formula_reduced": "HfMg14W",
"formula_anonymous": "ABC14",
"energy": -41.92648989,
"energy_per_atom": -2.620405618125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -41.92648989,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0068321,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:01.837000Z",
"spacegroup": 187
},
{
"id": "mp-982883",
"created_at": "2022-09-04T14:43:08.192882Z",
"structure_string": "Na6 Cd16 Au7\n1.0\n0.000000 6.919901 6.919901\n6.919901 0.000000 6.919901\n6.919901 6.919901 0.000000\nNa Cd Au\n6 16 7\ndirect\n0.292280 0.707720 0.707720 Na\n0.707720 0.292280 0.292280 Na\n0.707720 0.292280 0.707720 Na\n0.707720 0.707720 0.292280 Na\n0.292280 0.707720 0.292280 Na\n0.292280 0.292280 0.707720 Na\n0.358108 0.880631 0.880631 Cd\n0.880631 0.358108 0.880631 Cd\n0.880631 0.880631 0.880631 Cd\n0.880631 0.880631 0.358108 Cd\n0.119369 0.641892 0.119369 Cd\n0.641892 0.119369 0.119369 Cd\n0.119369 0.119369 0.119369 Cd\n0.119369 0.119369 0.641892 Cd\n0.661599 0.661599 0.015202 Cd\n0.661599 0.661599 0.661599 Cd\n0.661599 0.015202 0.661599 Cd\n0.015202 0.661599 0.661599 Cd\n0.338401 0.338401 0.984798 Cd\n0.338401 0.338401 0.338401 Cd\n0.984798 0.338401 0.338401 Cd\n0.338401 0.984798 0.338401 Cd\n0.000000 0.000000 0.000000 Au\n0.500000 0.500000 0.000000 Au\n0.000000 0.000000 0.500000 Au\n0.000000 0.500000 0.500000 Au\n0.500000 0.000000 0.500000 Au\n0.500000 0.000000 0.000000 Au\n0.000000 0.500000 0.000000 Au\n",
"nsites": 29,
"nelements": 3,
"elements": [
"Na",
"Cd",
"Au"
],
"chemical_system": "Au-Cd-Na",
"density": 8.306914686173185,
"density_atomic": 0.04375909771260091,
"volume": 662.7193318853357,
"volume_molar": 13.762031382712578,
"formula_full": "Na6 Cd16 Au7",
"formula_reduced": "Na6Cd16Au7",
"formula_anonymous": "A6B7C16",
"energy": -51.93201605,
"energy_per_atom": -1.7907591741379312,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -51.93201605,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0447563,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:05.673000Z",
"spacegroup": 225
},
{
"id": "mp-782656",
"created_at": "2022-09-04T14:43:08.197833Z",
"structure_string": "Co8 O4 F12\n1.0\n3.318247 4.566680 0.000000\n-3.318247 4.566680 0.000000\n0.000000 0.677004 9.041903\nCo O F\n8 4 12\ndirect\n0.893031 0.893031 0.602464 Co\n0.641627 0.641627 0.882536 Co\n0.500000 0.500000 0.500000 Co\n0.255652 0.255652 0.767891 Co\n0.744348 0.744348 0.232109 Co\n0.106969 0.106969 0.397536 Co\n0.358373 0.358373 0.117464 Co\n0.000000 0.000000 0.000000 Co\n0.781345 0.218655 0.500000 O\n0.224230 0.224230 0.968746 O\n0.775770 0.775770 0.031254 O\n0.218655 0.781345 0.500000 O\n0.947580 0.567839 0.739996 F\n0.567839 0.947580 0.739996 F\n0.479001 0.479001 0.730637 F\n0.969228 0.969228 0.231980 F\n0.726481 0.726481 0.460041 F\n0.273519 0.273519 0.539959 F\n0.030772 0.030772 0.768020 F\n0.520999 0.520999 0.269363 F\n0.695838 0.304162 0.000000 F\n0.432161 0.052420 0.260004 F\n0.052420 0.432161 0.260004 F\n0.304162 0.695838 0.000000 F\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Co",
"O",
"F"
],
"chemical_system": "Co-F-O",
"density": 4.6262292759705215,
"density_atomic": 0.08758144604484756,
"volume": 274.03064329070787,
"volume_molar": 6.876046276874969,
"formula_full": "Co8 O4 F12",
"formula_reduced": "Co2OF3",
"formula_anonymous": "AB2C3",
"energy": -146.01133222,
"energy_per_atom": -6.083805509166667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -124.61533222,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 28.0000001,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:01.032000Z",
"spacegroup": 12
},
{
"id": "mp-1233301",
"created_at": "2022-09-04T14:43:08.203767Z",
"structure_string": "Sm4 Tm4 Mg1 O12\n1.0\n6.077540 0.289312 0.222604\n0.420192 8.990792 0.589092\n0.216554 0.407751 5.824585\nSm Tm Mg O\n4 4 1 12\ndirect\n0.002956 0.189943 0.981353 Sm\n0.432877 0.735040 0.474237 Sm\n0.619964 0.300066 0.553412 Sm\n0.934502 0.729242 0.017178 Sm\n0.896577 0.949517 0.475640 Tm\n0.055874 0.500598 0.513234 Tm\n0.473407 0.964395 0.924033 Tm\n0.512478 0.499529 0.013752 Tm\n0.284316 0.116604 0.428736 Mg\n0.037190 0.727256 0.615954 O\n0.232552 0.609265 0.201826 O\n0.175958 0.953623 0.174063 O\n0.372368 0.494311 0.677521 O\n0.314096 0.182202 0.752310 O\n0.439937 0.285038 0.231953 O\n0.587879 0.737638 0.834612 O\n0.692898 0.877888 0.229688 O\n0.751236 0.543876 0.286374 O\n0.783461 0.059073 0.789772 O\n0.832502 0.407759 0.804587 O\n0.962808 0.199637 0.373932 O\n",
"nsites": 21,
"nelements": 4,
"elements": [
"Sm",
"Tm",
"Mg",
"O"
],
"chemical_system": "Mg-O-Sm-Tm",
"density": 7.854475804046633,
"density_atomic": 0.06651039866273938,
"volume": 315.7401011304519,
"volume_molar": 9.054434917067699,
"formula_full": "Sm4 Tm4 Mg1 O12",
"formula_reduced": "Sm4Tm4MgO12",
"formula_anonymous": "AB4C4D12",
"energy": -172.872016,
"energy_per_atom": -8.232000761904763,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -164.628016,
"band_gap": 0.6578999999999997,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:07.812000Z",
"spacegroup": 1
},
{
"id": "mp-1209784",
"created_at": "2022-09-04T14:43:08.185560Z",
"structure_string": "Pr6 Re4 O18\n1.0\n5.666674 0.000000 0.000000\n2.452719 6.421784 0.000000\n2.774835 1.603778 10.682805\nPr Re O\n6 4 18\ndirect\n0.002585 0.224651 0.270749 Pr\n0.997415 0.775349 0.729251 Pr\n0.221454 0.163961 0.881918 Pr\n0.778546 0.836039 0.118082 Pr\n0.283623 0.594302 0.379994 Pr\n0.716377 0.405698 0.620006 Pr\n0.509810 0.387259 0.091537 Re\n0.490190 0.612741 0.908463 Re\n0.355972 0.122427 0.571031 Re\n0.644028 0.877573 0.428969 Re\n0.303650 0.417813 0.590123 O\n0.696350 0.582187 0.409877 O\n0.585987 0.057056 0.688034 O\n0.414013 0.942944 0.311966 O\n0.855508 0.187339 0.063561 O\n0.144492 0.812661 0.936439 O\n0.383171 0.172062 0.071397 O\n0.616829 0.827938 0.928603 O\n0.062144 0.113804 0.711725 O\n0.937856 0.886196 0.288275 O\n0.175498 0.510712 0.190374 O\n0.824502 0.489288 0.809626 O\n0.109789 0.252022 0.461039 O\n0.890211 0.747978 0.538961 O\n0.640613 0.522390 0.184867 O\n0.359387 0.477610 0.815133 O\n0.627540 0.180986 0.422230 O\n0.372460 0.819014 0.577770 O\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Pr",
"Re",
"O"
],
"chemical_system": "O-Pr-Re",
"density": 8.022990916977289,
"density_atomic": 0.07202591893426406,
"volume": 388.74894502289897,
"volume_molar": 8.361074525819282,
"formula_full": "Pr6 Re4 O18",
"formula_reduced": "Pr3Re2O9",
"formula_anonymous": "A2B3C9",
"energy": -251.74388561,
"energy_per_atom": -8.9908530575,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -239.37788561,
"band_gap": 0.1243000000000007,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001445,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:02.960000Z",
"spacegroup": 2
},
{
"id": "mp-1097527",
"created_at": "2022-09-04T14:43:08.191730Z",
"structure_string": "Hf2 Fe1 Re1\n1.0\n-4.756743 5.892523 8.312963\n4.756743 -5.892523 8.312963\n4.756743 5.892523 -8.312963\nHf Fe Re\n2 1 1\ndirect\n0.000000 0.252154 0.252154 Hf\n0.000000 0.747846 0.747846 Hf\n0.000000 0.000000 0.000000 Fe\n0.000000 0.500000 0.500000 Re\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Hf",
"Fe",
"Re"
],
"chemical_system": "Fe-Hf-Re",
"density": 1.0672650982156247,
"density_atomic": 0.004291737771545311,
"volume": 932.0233930694545,
"volume_molar": 140.3194016169266,
"formula_full": "Hf2 Fe1 Re1",
"formula_reduced": "Hf2FeRe",
"formula_anonymous": "ABC2",
"energy": -25.09156107,
"energy_per_atom": -6.2728902675,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -25.09156107,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.317904,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:03.808000Z",
"spacegroup": 71
},
{
"id": "mp-766390",
"created_at": "2022-09-04T14:43:08.203552Z",
"structure_string": "Li40 Bi8 S32\n1.0\n11.408799 0.000000 0.000000\n0.000000 11.793324 0.000000\n0.000000 0.000000 11.995372\nLi Bi S\n40 8 32\ndirect\n0.125228 0.597975 0.147591 Li\n0.125228 0.902025 0.647591 Li\n0.116517 0.129687 0.853445 Li\n0.116517 0.370313 0.353445 Li\n0.131250 0.852600 0.407054 Li\n0.131250 0.647400 0.907054 Li\n0.141875 0.864228 0.137028 Li\n0.141875 0.635772 0.637028 Li\n0.148116 0.106546 0.400214 Li\n0.148116 0.393454 0.900214 Li\n0.351884 0.893454 0.900214 Li\n0.351884 0.606546 0.400214 Li\n0.358125 0.135772 0.637028 Li\n0.358125 0.364228 0.137028 Li\n0.368750 0.352600 0.407054 Li\n0.368750 0.147400 0.907054 Li\n0.383483 0.629687 0.853445 Li\n0.383483 0.870313 0.353445 Li\n0.374772 0.402025 0.647591 Li\n0.374772 0.097975 0.147591 Li\n0.625228 0.597975 0.352409 Li\n0.625228 0.902025 0.852409 Li\n0.616517 0.129687 0.646555 Li\n0.616517 0.370313 0.146555 Li\n0.631250 0.647400 0.592946 Li\n0.631250 0.852600 0.092946 Li\n0.641875 0.635772 0.862972 Li\n0.641875 0.864228 0.362972 Li\n0.648116 0.106546 0.099786 Li\n0.648116 0.393454 0.599786 Li\n0.851884 0.606546 0.099786 Li\n0.851884 0.893454 0.599786 Li\n0.858125 0.364228 0.362972 Li\n0.858125 0.135772 0.862972 Li\n0.868750 0.147400 0.592946 Li\n0.868750 0.352600 0.092946 Li\n0.883483 0.629687 0.646555 Li\n0.883483 0.870313 0.146555 Li\n0.874772 0.097975 0.352409 Li\n0.874772 0.402025 0.852409 Li\n0.084120 0.150599 0.142187 Bi\n0.084120 0.349401 0.642187 Bi\n0.415880 0.650599 0.142187 Bi\n0.415880 0.849401 0.642187 Bi\n0.584120 0.150599 0.357813 Bi\n0.584120 0.349401 0.857813 Bi\n0.915880 0.650599 0.357813 Bi\n0.915880 0.849401 0.857813 Bi\n0.993859 0.235026 0.456405 S\n0.993859 0.264974 0.956405 S\n0.021283 0.971389 0.273794 S\n0.021283 0.528611 0.773794 S\n0.221522 0.026952 0.013442 S\n0.221522 0.473048 0.513441 S\n0.260509 0.230512 0.268317 S\n0.260509 0.269488 0.768317 S\n0.239491 0.730512 0.268317 S\n0.239491 0.769488 0.768317 S\n0.278478 0.526952 0.013442 S\n0.278478 0.973048 0.513441 S\n0.478717 0.471389 0.273794 S\n0.478717 0.028611 0.773794 S\n0.506141 0.735026 0.456405 S\n0.506141 0.764974 0.956405 S\n0.493859 0.235026 0.043595 S\n0.493859 0.264974 0.543595 S\n0.521283 0.971389 0.226206 S\n0.521283 0.528611 0.726206 S\n0.721522 0.473048 0.986559 S\n0.721522 0.026952 0.486559 S\n0.760509 0.230512 0.231683 S\n0.760509 0.269488 0.731683 S\n0.739491 0.730512 0.231683 S\n0.739491 0.769488 0.731683 S\n0.778478 0.973048 0.986559 S\n0.778478 0.526952 0.486559 S\n0.978717 0.028611 0.726206 S\n0.978717 0.471389 0.226206 S\n0.006141 0.735026 0.043595 S\n0.006141 0.764974 0.543595 S\n",
"nsites": 80,
"nelements": 3,
"elements": [
"Li",
"Bi",
"S"
],
"chemical_system": "Bi-Li-S",
"density": 3.0614586407668902,
"density_atomic": 0.04956785289450484,
"volume": 1613.9492701098802,
"volume_molar": 12.149287105126199,
"formula_full": "Li40 Bi8 S32",
"formula_reduced": "Li5BiS4",
"formula_anonymous": "AB4C5",
"energy": -339.67540040000006,
"energy_per_atom": -4.245942505,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -323.57940040000005,
"band_gap": 1.8897,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:05.711000Z",
"spacegroup": 61
}
]
}