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{
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"results": [
{
"id": "mp-808843",
"created_at": "2022-09-04T14:48:15.996961Z",
"structure_string": "V2 O3 F3\n1.0\n5.185264 0.000000 0.000000\n-2.579059 -4.572316 0.000000\n0.021480 2.982946 -4.439797\nV O F\n2 3 3\ndirect\n0.983665 0.053767 0.977613 V\n0.490317 0.088427 0.456404 V\n0.186827 0.410522 0.260766 O\n0.749500 0.543809 0.265841 O\n0.825685 0.550380 0.759225 O\n0.339346 0.983781 0.262240 F\n0.260629 0.413094 0.751094 F\n0.664028 0.956221 0.766818 F\n",
"nsites": 8,
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"elements": [
"V",
"O",
"F"
],
"chemical_system": "F-O-V",
"density": 3.263546793335157,
"density_atomic": 0.07600107991473104,
"volume": 105.26166218921563,
"volume_molar": 7.923756829187829,
"formula_full": "V2 O3 F3",
"formula_reduced": "V2(OF)3",
"formula_anonymous": "A2B3C3",
"energy": -7.21746077,
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"updated_at": "2021-11-28T01:38:49.182000Z",
"spacegroup": 1
},
{
"id": "mp-30718",
"created_at": "2022-09-04T14:42:48.984359Z",
"structure_string": "K20 Hg28\n1.0\n8.527231 0.000000 0.000000\n0.000000 10.318978 0.000000\n0.000000 0.000000 19.810313\nK Hg\n20 28\ndirect\n0.250000 0.105832 0.588282 K\n0.750000 0.894168 0.411718 K\n0.750000 0.105832 0.911718 K\n0.250000 0.894168 0.088282 K\n0.250000 0.994454 0.890542 K\n0.750000 0.005546 0.109458 K\n0.750000 0.994454 0.609458 K\n0.250000 0.005546 0.390542 K\n0.250000 0.815206 0.709384 K\n0.750000 0.184794 0.290616 K\n0.750000 0.815206 0.790616 K\n0.250000 0.184794 0.209385 K\n0.250000 0.479163 0.516515 K\n0.750000 0.520837 0.483485 K\n0.750000 0.479163 0.983485 K\n0.250000 0.520837 0.016515 K\n0.250000 0.427090 0.727870 K\n0.750000 0.572910 0.272130 K\n0.750000 0.427090 0.772130 K\n0.250000 0.572910 0.227870 K\n0.567189 0.370046 0.143024 Hg\n0.067189 0.629954 0.856976 Hg\n0.432811 0.370046 0.356976 Hg\n0.932811 0.629954 0.643024 Hg\n0.432811 0.629954 0.856976 Hg\n0.932811 0.370046 0.143024 Hg\n0.567189 0.629954 0.643024 Hg\n0.067189 0.370046 0.356976 Hg\n0.068851 0.679643 0.380914 Hg\n0.568851 0.320357 0.619086 Hg\n0.931149 0.679643 0.119086 Hg\n0.431149 0.320357 0.880914 Hg\n0.931149 0.320357 0.619086 Hg\n0.431149 0.679643 0.380914 Hg\n0.068851 0.320357 0.880914 Hg\n0.568851 0.679643 0.119086 Hg\n0.564961 0.196429 0.471581 Hg\n0.064961 0.803571 0.528419 Hg\n0.435039 0.196429 0.028419 Hg\n0.935039 0.803571 0.971581 Hg\n0.435039 0.803571 0.528419 Hg\n0.935039 0.196429 0.471581 Hg\n0.564961 0.803571 0.971581 Hg\n0.064961 0.196429 0.028419 Hg\n0.500000 0.874427 0.250000 Hg\n0.000000 0.125573 0.750000 Hg\n0.500000 0.125573 0.750000 Hg\n0.000000 0.874427 0.250000 Hg\n",
"nsites": 48,
"nelements": 2,
"elements": [
"K",
"Hg"
],
"chemical_system": "Hg-K",
"density": 6.095232405909425,
"density_atomic": 0.027536274694471116,
"volume": 1743.1551846640207,
"volume_molar": 21.869845601188594,
"formula_full": "K20 Hg28",
"formula_reduced": "K5Hg7",
"formula_anonymous": "A5B7",
"energy": -43.25161914,
"energy_per_atom": -0.9010753987500001,
"energy_above_hull": null,
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"energy_uncorrected": -43.25161914,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0430448,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:54.298000Z",
"spacegroup": 57
},
{
"id": "mp-1097268",
"created_at": "2022-09-04T14:41:04.802286Z",
"structure_string": "Mg2 Sn1 Hg1\n1.0\n-5.540010 5.906590 8.352382\n5.540010 -5.906590 8.352382\n5.540010 5.906590 -8.352382\nMg Sn Hg\n2 1 1\ndirect\n0.000000 0.249471 0.249471 Mg\n0.000000 0.750529 0.750529 Mg\n0.000000 0.000000 0.000000 Sn\n0.000000 0.500000 0.500000 Hg\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Mg",
"Sn",
"Hg"
],
"chemical_system": "Hg-Mg-Sn",
"density": 0.5588213308610923,
"density_atomic": 0.003658830382755572,
"volume": 1093.2455406657805,
"volume_molar": 164.59196327829088,
"formula_full": "Mg2 Sn1 Hg1",
"formula_reduced": "Mg2SnHg",
"formula_anonymous": "ABC2",
"energy": -3.59912711,
"energy_per_atom": -0.8997817775,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -3.59912711,
"band_gap": 0.4011,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 1.9999929,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:08.701000Z",
"spacegroup": 71
},
{
"id": "mp-1095765",
"created_at": "2022-09-04T14:45:17.571688Z",
"structure_string": "Sr1 Li2 Tl1\n1.0\n-6.350709 6.527558 8.953587\n6.350709 -6.527558 8.953587\n6.350709 6.527558 -8.953587\nSr Li Tl\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Sr\n0.277853 0.000000 0.277853 Li\n0.722147 0.000000 0.722147 Li\n0.500000 0.000000 0.500000 Tl\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Sr",
"Li",
"Tl"
],
"chemical_system": "Li-Sr-Tl",
"density": 0.3421194004114633,
"density_atomic": 0.002694200978885388,
"volume": 1484.6702348296344,
"volume_molar": 223.52232840815785,
"formula_full": "Sr1 Li2 Tl1",
"formula_reduced": "SrLi2Tl",
"formula_anonymous": "ABC2",
"energy": -3.59821952,
"energy_per_atom": -0.89955488,
"energy_above_hull": null,
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"energy_uncorrected": -3.59821952,
"band_gap": 0.0,
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"total_magnetization": 0.9987781,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:06.118000Z",
"spacegroup": 71
},
{
"id": "mp-1247874",
"created_at": "2022-09-04T14:39:28.282645Z",
"structure_string": "Ag6 Se3\n1.0\n9.752244 1.088523 -2.693636\n-4.636439 8.979046 -4.578926\n1.092131 -4.904438 27.814256\nAg Se\n6 3\ndirect\n0.518577 0.498640 0.671928 Ag\n0.732977 0.500747 0.744079 Ag\n0.500613 0.500589 0.333651 Ag\n0.750173 0.251285 0.500869 Ag\n0.625337 0.996899 0.123637 Ag\n0.625427 0.376218 0.000755 Ag\n0.999157 0.998740 -0.000098 Se\n0.998747 0.000383 0.666774 Se\n0.998992 0.001500 0.333405 Se\n",
"nsites": 9,
"nelements": 2,
"elements": [
"Ag",
"Se"
],
"chemical_system": "Ag-Se",
"density": 0.6336967962569451,
"density_atomic": 0.0038848910005746576,
"volume": 2316.6673141328056,
"volume_molar": 155.0144073310988,
"formula_full": "Ag6 Se3",
"formula_reduced": "Ag2Se",
"formula_anonymous": "AB2",
"energy": -8.08662256,
"energy_per_atom": -0.8985136177777778,
"energy_above_hull": null,
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"energy_uncorrected": -6.67062256,
"band_gap": 0.0056000000000002,
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"updated_at": "2021-11-28T01:34:27.792000Z",
"spacegroup": 1
},
{
"id": "mp-1095997",
"created_at": "2022-09-04T14:39:28.485005Z",
"structure_string": "K1 Hg2 Bi1\n1.0\n-6.496422 6.585593 9.139061\n6.496422 -6.585593 9.139061\n6.496422 6.585593 -9.139061\nK Hg Bi\n1 2 1\ndirect\n0.000000 0.000000 0.000000 K\n0.741889 0.000000 0.741889 Hg\n0.258111 0.000000 0.258111 Hg\n0.500000 0.000000 0.500000 Bi\n",
"nsites": 4,
"nelements": 3,
"elements": [
"K",
"Hg",
"Bi"
],
"chemical_system": "Bi-Hg-K",
"density": 0.689344305502054,
"density_atomic": 0.002557580478334705,
"volume": 1563.9781558719453,
"volume_molar": 235.46241500565188,
"formula_full": "K1 Hg2 Bi1",
"formula_reduced": "KHg2Bi",
"formula_anonymous": "ABC2",
"energy": -3.59289723,
"energy_per_atom": -0.8982243075,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -3.59289723,
"band_gap": 0.1276999999999999,
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"is_magnetic": true,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:34:42.522000Z",
"spacegroup": 71
},
{
"id": "mp-1196499",
"created_at": "2022-09-04T14:46:56.077802Z",
"structure_string": "Ba20 Zn5 Hg99\n1.0\n0.000000 12.094831 12.094831\n12.094831 0.000000 12.094831\n12.094831 12.094831 0.000000\nBa Zn Hg\n20 5 99\ndirect\n0.596618 0.596618 0.210145 Ba\n0.596618 0.210145 0.596618 Ba\n0.210145 0.596618 0.596618 Ba\n0.596618 0.596618 0.596618 Ba\n0.843829 0.843829 0.468512 Ba\n0.843829 0.468512 0.843829 Ba\n0.468512 0.843829 0.843829 Ba\n0.843829 0.843829 0.843829 Ba\n0.185150 0.185150 0.814850 Ba\n0.814850 0.185150 0.814850 Ba\n0.185150 0.814850 0.814850 Ba\n0.814850 0.814850 0.185150 Ba\n0.185150 0.814850 0.185150 Ba\n0.814850 0.185150 0.185150 Ba\n0.051378 0.051378 0.448622 Ba\n0.448622 0.051378 0.448622 Ba\n0.051378 0.448622 0.448622 Ba\n0.448622 0.448622 0.051378 Ba\n0.051378 0.448622 0.051378 Ba\n0.448622 0.051378 0.051378 Ba\n0.000000 0.000000 0.000000 Zn\n0.130850 0.130850 0.607449 Zn\n0.130850 0.607449 0.130850 Zn\n0.607449 0.130850 0.130850 Zn\n0.130850 0.130850 0.130850 Zn\n0.417647 0.826255 0.108347 Hg\n0.647751 0.417648 0.108347 Hg\n0.826255 0.647751 0.108347 Hg\n0.647751 0.826255 0.108347 Hg\n0.826255 0.417648 0.108347 Hg\n0.417647 0.647751 0.108347 Hg\n0.647751 0.108347 0.826255 Hg\n0.826255 0.108347 0.417647 Hg\n0.417648 0.108347 0.647751 Hg\n0.417648 0.108347 0.826255 Hg\n0.647751 0.108347 0.417647 Hg\n0.826255 0.108347 0.647751 Hg\n0.108347 0.647751 0.417648 Hg\n0.108347 0.826255 0.647751 Hg\n0.108347 0.417648 0.826255 Hg\n0.108347 0.417648 0.647751 Hg\n0.108347 0.647751 0.826255 Hg\n0.108347 0.826255 0.417647 Hg\n0.826255 0.417648 0.647751 Hg\n0.417647 0.647751 0.826255 Hg\n0.647751 0.826255 0.417647 Hg\n0.826255 0.647751 0.417647 Hg\n0.417648 0.826255 0.647751 Hg\n0.647751 0.417647 0.826255 Hg\n0.617709 0.795616 0.968966 Hg\n0.617709 0.617709 0.968966 Hg\n0.795616 0.617709 0.968966 Hg\n0.617709 0.968966 0.795616 Hg\n0.795616 0.968966 0.617709 Hg\n0.617709 0.968966 0.617709 Hg\n0.968966 0.617709 0.617709 Hg\n0.968966 0.795616 0.617709 Hg\n0.968966 0.617709 0.795616 Hg\n0.795616 0.617709 0.617709 Hg\n0.617709 0.617709 0.795616 Hg\n0.617709 0.795616 0.617709 Hg\n0.999133 0.295017 0.706716 Hg\n0.999133 0.999133 0.706716 Hg\n0.295017 0.999133 0.706716 Hg\n0.999133 0.706716 0.295017 Hg\n0.295017 0.706716 0.999133 Hg\n0.999133 0.706716 0.999133 Hg\n0.706716 0.999133 0.999133 Hg\n0.706716 0.295017 0.999133 Hg\n0.706716 0.999133 0.295017 Hg\n0.295017 0.999133 0.999133 Hg\n0.999133 0.999133 0.295017 Hg\n0.999133 0.295017 0.999133 Hg\n0.452924 0.827196 0.266956 Hg\n0.452924 0.452924 0.266956 Hg\n0.827196 0.452924 0.266956 Hg\n0.452924 0.266956 0.827196 Hg\n0.827196 0.266956 0.452924 Hg\n0.452924 0.266956 0.452924 Hg\n0.266956 0.452924 0.452924 Hg\n0.266956 0.827196 0.452924 Hg\n0.266956 0.452924 0.827196 Hg\n0.827196 0.452924 0.452924 Hg\n0.452924 0.452924 0.827196 Hg\n0.452924 0.827196 0.452924 Hg\n0.201235 0.201235 0.396295 Hg\n0.201235 0.396295 0.201235 Hg\n0.396295 0.201235 0.201235 Hg\n0.201235 0.201235 0.201235 Hg\n0.326561 0.326561 0.020317 Hg\n0.326561 0.020317 0.326561 Hg\n0.020317 0.326561 0.326561 Hg\n0.326561 0.326561 0.326561 Hg\n0.453849 0.453849 0.638454 Hg\n0.453849 0.638454 0.453849 Hg\n0.638454 0.453849 0.453849 Hg\n0.453849 0.453849 0.453849 Hg\n0.064136 0.064136 0.807593 Hg\n0.064136 0.807593 0.064136 Hg\n0.807593 0.064136 0.064136 Hg\n0.064136 0.064136 0.064136 Hg\n0.928779 0.928779 0.213664 Hg\n0.928779 0.213664 0.928779 Hg\n0.213664 0.928779 0.928779 Hg\n0.928779 0.928779 0.928779 Hg\n0.236452 0.966426 0.560670 Hg\n0.236452 0.236452 0.560670 Hg\n0.966426 0.236452 0.560670 Hg\n0.236452 0.560670 0.966426 Hg\n0.966426 0.560670 0.236452 Hg\n0.236452 0.560670 0.236452 Hg\n0.560670 0.236452 0.236452 Hg\n0.560670 0.966426 0.236452 Hg\n0.560670 0.236452 0.966426 Hg\n0.966426 0.236452 0.236452 Hg\n0.236452 0.236452 0.966426 Hg\n0.236452 0.966426 0.236452 Hg\n0.326630 0.326630 0.673370 Hg\n0.673370 0.326630 0.673370 Hg\n0.326630 0.673370 0.673370 Hg\n0.673370 0.673370 0.326630 Hg\n0.326630 0.673370 0.326630 Hg\n0.673370 0.326630 0.326630 Hg\n0.750000 0.750000 0.750000 Hg\n",
"nsites": 124,
"nelements": 3,
"elements": [
"Ba",
"Zn",
"Hg"
],
"chemical_system": "Ba-Hg-Zn",
"density": 10.7612204202169,
"density_atomic": 0.03504227361661585,
"volume": 3538.5831797513115,
"volume_molar": 17.185359676960307,
"formula_full": "Ba20 Zn5 Hg99",
"formula_reduced": "Ba20Zn5Hg99",
"formula_anonymous": "A5B20C99",
"energy": -111.30668816,
"energy_per_atom": -0.8976345819354838,
"energy_above_hull": null,
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"energy_uncorrected": -111.30668816,
"band_gap": 0.0608000000000004,
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"total_magnetization": 2.1867045,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:47.791000Z",
"spacegroup": 216
},
{
"id": "mp-982205",
"created_at": "2022-09-04T14:40:43.593189Z",
"structure_string": "Rb3 Cd1\n1.0\n-3.152067 3.152067 6.380668\n3.152067 -3.152067 6.380668\n3.152067 3.152067 -6.380668\nRb Cd\n3 1\ndirect\n0.750000 0.250000 0.500000 Rb\n0.250000 0.750000 0.500000 Rb\n0.500000 0.500000 0.000000 Rb\n0.000000 0.000000 0.000000 Cd\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Rb",
"Cd"
],
"chemical_system": "Cd-Rb",
"density": 2.4151268548696314,
"density_atomic": 0.015774041228658307,
"volume": 253.5811807523866,
"volume_molar": 38.17753911444687,
"formula_full": "Rb3 Cd1",
"formula_reduced": "Rb3Cd",
"formula_anonymous": "AB3",
"energy": -3.58885754,
"energy_per_atom": -0.897214385,
"energy_above_hull": null,
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"energy_uncorrected": -3.58885754,
"band_gap": 0.0,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:35:08.043000Z",
"spacegroup": 139
},
{
"id": "mp-1096464",
"created_at": "2022-09-04T14:45:17.411967Z",
"structure_string": "Tl1 Hg2 Pb1\n1.0\n-6.038053 6.239051 8.819668\n6.038053 -6.239051 8.819668\n6.038053 6.239051 -8.819668\nTl Hg Pb\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Tl\n0.000000 0.255637 0.255637 Hg\n0.000000 0.744363 0.744363 Hg\n0.000000 0.500000 0.500000 Pb\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Tl",
"Hg",
"Pb"
],
"chemical_system": "Hg-Pb-Tl",
"density": 1.0155130234640726,
"density_atomic": 0.003009763050584216,
"volume": 1329.0082749947946,
"volume_molar": 200.08687258058606,
"formula_full": "Tl1 Hg2 Pb1",
"formula_reduced": "TlHg2Pb",
"formula_anonymous": "ABC2",
"energy": -3.58800238,
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"updated_at": "2021-11-28T01:37:04.075000Z",
"spacegroup": 71
},
{
"id": "mp-1223650",
"created_at": "2022-09-04T14:44:10.370372Z",
"structure_string": "In1 Hg3\n1.0\n1.885663 -2.666293 0.000000\n1.885663 2.666293 0.000000\n0.000000 0.000000 11.379477\nIn Hg\n1 3\ndirect\n0.500000 0.500000 0.500000 In\n0.000000 0.000000 0.000000 Hg\n0.000000 0.500000 0.749224 Hg\n0.500000 0.000000 0.250776 Hg\n",
"nsites": 4,
"nelements": 2,
"elements": [
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"Hg"
],
"chemical_system": "Hg-In",
"density": 10.399067054055195,
"density_atomic": 0.03495712771848854,
"volume": 114.42587709757495,
"volume_molar": 17.227218461701415,
"formula_full": "In1 Hg3",
"formula_reduced": "InHg3",
"formula_anonymous": "AB3",
"energy": -3.58760242,
"energy_per_atom": -0.896900605,
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"updated_at": "2021-11-28T01:36:26.714000Z",
"spacegroup": 21
},
{
"id": "mp-1096069",
"created_at": "2022-09-04T14:40:31.812405Z",
"structure_string": "Ba2 Na1 In1\n1.0\n-7.195333 7.255329 10.248390\n7.195333 -7.255329 10.248390\n7.195333 7.255329 -10.248390\nBa Na In\n2 1 1\ndirect\n0.000000 0.268231 0.268231 Ba\n0.000000 0.731769 0.731769 Ba\n0.000000 0.000000 0.000000 Na\n0.000000 0.500000 0.500000 In\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Ba",
"Na",
"In"
],
"chemical_system": "Ba-In-Na",
"density": 0.3200436051318614,
"density_atomic": 0.001869116396869836,
"volume": 2140.048638329161,
"volume_molar": 322.1918533316135,
"formula_full": "Ba2 Na1 In1",
"formula_reduced": "Ba2NaIn",
"formula_anonymous": "ABC2",
"energy": -3.58585173,
"energy_per_atom": -0.8964629325,
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"is_stable": null,
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"energy_uncorrected": -3.58585173,
"band_gap": 0.1417000000000001,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:34:56.999000Z",
"spacegroup": 71
},
{
"id": "mp-1096340",
"created_at": "2022-09-04T14:43:09.553078Z",
"structure_string": "Na1 Hg2 Bi1\n1.0\n-6.099810 6.144414 8.679739\n6.099810 -6.144414 8.679739\n6.099810 6.144414 -8.679739\nNa Hg Bi\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Na\n0.000000 0.243656 0.243656 Hg\n0.000000 0.756344 0.756344 Hg\n0.000000 0.500000 0.500000 Bi\n",
"nsites": 4,
"nelements": 3,
"elements": [
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"Hg",
"Bi"
],
"chemical_system": "Bi-Hg-Na",
"density": 0.8079647053355242,
"density_atomic": 0.0030739482810891645,
"volume": 1301.258067550413,
"volume_molar": 195.90898119685437,
"formula_full": "Na1 Hg2 Bi1",
"formula_reduced": "NaHg2Bi",
"formula_anonymous": "ABC2",
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"band_gap": 0.1413999999999999,
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"is_magnetic": true,
"total_magnetization": 2.0001729,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:01.672000Z",
"spacegroup": 71
}
]
}