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{
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"results": [
{
"id": "mp-1029059",
"created_at": "2022-09-04T14:45:59.914175Z",
"structure_string": "Te4 Mo1 W3 Se2 S2\n1.0\n1.698700 -2.942234 0.000000\n1.698700 2.942234 0.000000\n0.000000 0.000000 41.156757\nTe Mo W Se S\n4 1 3 2 2\ndirect\n0.333333 0.666667 0.705752 Te\n0.666667 0.333333 0.421846 Te\n0.666667 0.333333 0.513372 Te\n0.333333 0.666667 0.614219 Te\n0.666667 0.333333 0.281356 Mo\n0.333333 0.666667 0.093920 W\n0.333333 0.666667 0.467603 W\n0.666667 0.333333 0.660038 W\n0.333333 0.666667 0.321448 Se\n0.333333 0.666667 0.241320 Se\n0.666667 0.333333 0.057362 S\n0.666667 0.333333 0.130512 S\n",
"nsites": 12,
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"elements": [
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"Mo",
"W",
"Se",
"S"
],
"chemical_system": "Mo-S-Se-Te-W",
"density": 5.569738692580549,
"density_atomic": 0.029168641793795035,
"volume": 411.40071193005383,
"volume_molar": 20.64594163339163,
"formula_full": "Te4 Mo1 W3 Se2 S2",
"formula_reduced": "Te4MoW3(SeS)2",
"formula_anonymous": "AB2C2D3E4",
"energy": -85.43031186,
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"updated_at": "2021-11-28T01:37:14.819000Z",
"spacegroup": 156
},
{
"id": "mp-1186323",
"created_at": "2022-09-04T14:48:21.466954Z",
"structure_string": "Nd1 Sm3\n1.0\n5.156853 0.000000 0.000000\n0.000000 5.156853 0.000000\n0.000000 0.000000 5.156853\nNd Sm\n1 3\ndirect\n0.000000 0.000000 0.000000 Nd\n0.000000 0.500000 0.500000 Sm\n0.500000 0.000000 0.500000 Sm\n0.500000 0.500000 0.000000 Sm\n",
"nsites": 4,
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"elements": [
"Nd",
"Sm"
],
"chemical_system": "Nd-Sm",
"density": 7.208531067098972,
"density_atomic": 0.029167938543446976,
"volume": 137.13687698710066,
"volume_molar": 20.646439415078124,
"formula_full": "Nd1 Sm3",
"formula_reduced": "NdSm3",
"formula_anonymous": "AB3",
"energy": -18.88286642,
"energy_per_atom": -4.720716605,
"energy_above_hull": null,
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"energy_uncorrected": -18.88286642,
"band_gap": 0.0,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:39:02.172000Z",
"spacegroup": 221
},
{
"id": "mp-1193453",
"created_at": "2022-09-04T14:41:29.660779Z",
"structure_string": "Te14 Ir2 Br14\n1.0\n9.899468 0.000000 0.000000\n-3.953384 9.718216 0.000000\n-4.764056 -2.948533 10.691296\nTe Ir Br\n14 2 14\ndirect\n0.922742 0.050678 0.711394 Te\n0.077258 0.949322 0.288606 Te\n0.226526 0.280250 0.891353 Te\n0.773474 0.719750 0.108647 Te\n0.757999 0.158744 0.814385 Te\n0.242001 0.841256 0.185615 Te\n0.068535 0.342713 0.025845 Te\n0.931465 0.657287 0.974155 Te\n0.209727 0.046924 0.030781 Te\n0.790273 0.953076 0.969219 Te\n0.065345 0.758075 0.727575 Te\n0.934655 0.241925 0.272425 Te\n0.619923 0.665812 0.660297 Te\n0.380077 0.334188 0.339703 Te\n0.916997 0.850205 0.840436 Ir\n0.083003 0.149795 0.159564 Ir\n0.295163 0.738083 0.962933 Br\n0.704837 0.261917 0.037067 Br\n0.888954 0.473442 0.684630 Br\n0.111046 0.526558 0.315370 Br\n0.859552 0.732846 0.495247 Br\n0.140448 0.267154 0.504753 Br\n0.275429 0.036578 0.737450 Br\n0.724571 0.963422 0.262550 Br\n0.581242 0.454622 0.791509 Br\n0.418758 0.545378 0.208491 Br\n0.409270 0.693996 0.720483 Br\n0.590730 0.306004 0.279517 Br\n0.564331 0.853749 0.522469 Br\n0.435669 0.146251 0.477531 Br\n",
"nsites": 30,
"nelements": 3,
"elements": [
"Te",
"Ir",
"Br"
],
"chemical_system": "Br-Ir-Te",
"density": 5.310665047548643,
"density_atomic": 0.029167049411856095,
"volume": 1028.5579311222793,
"volume_molar": 20.647068803442505,
"formula_full": "Te14 Ir2 Br14",
"formula_reduced": "Te7IrBr7",
"formula_anonymous": "AB7C7",
"energy": -101.52746704,
"energy_per_atom": -3.3842489013333337,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -94.05146704,
"band_gap": 1.307,
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"is_magnetic": false,
"total_magnetization": 0.0003137,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:08.050000Z",
"spacegroup": 2
},
{
"id": "mp-22888",
"created_at": "2022-09-04T14:46:27.767532Z",
"structure_string": "Ca2 Br4\n1.0\n4.383589 0.000000 0.000000\n0.000000 6.701125 0.000000\n0.000000 0.000000 7.003281\nCa Br\n2 4\ndirect\n0.000000 0.000000 0.000000 Ca\n0.500000 0.500000 0.500000 Ca\n0.000000 0.276410 0.326833 Br\n0.000000 0.723590 0.673167 Br\n0.500000 0.776410 0.173167 Br\n0.500000 0.223590 0.826833 Br\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Ca",
"Br"
],
"chemical_system": "Br-Ca",
"density": 3.2268766940558837,
"density_atomic": 0.02916568294950649,
"volume": 205.72122416566026,
"volume_molar": 20.648036154085325,
"formula_full": "Ca2 Br4",
"formula_reduced": "CaBr2",
"formula_anonymous": "AB2",
"energy": -24.97339574,
"energy_per_atom": -4.162232623333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -22.83739574,
"band_gap": 4.5304,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:39.571000Z",
"spacegroup": 58
},
{
"id": "mp-30485",
"created_at": "2022-09-04T14:41:04.075955Z",
"structure_string": "Ca6 Zn2\n1.0\n2.043785 -6.614605 0.000000\n2.043785 6.614605 0.000000\n0.000000 0.000000 10.145005\nCa Zn\n6 2\ndirect\n0.568451 0.431549 0.750000 Ca\n0.431549 0.568451 0.250000 Ca\n0.857848 0.142152 0.939431 Ca\n0.142152 0.857848 0.060569 Ca\n0.142152 0.857848 0.439431 Ca\n0.857848 0.142152 0.560569 Ca\n0.247151 0.752849 0.750000 Zn\n0.752849 0.247151 0.250000 Zn\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Ca",
"Zn"
],
"chemical_system": "Ca-Zn",
"density": 2.2476893502237187,
"density_atomic": 0.02916544476544311,
"volume": 274.29720562598305,
"volume_molar": 20.64820477942917,
"formula_full": "Ca6 Zn2",
"formula_reduced": "Ca3Zn",
"formula_anonymous": "AB3",
"energy": -15.50834856,
"energy_per_atom": -1.93854357,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -15.50834856,
"band_gap": 0.0,
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"total_magnetization": 0.0002313,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:00.781000Z",
"spacegroup": 63
},
{
"id": "mp-1224417",
"created_at": "2022-09-04T14:39:58.281914Z",
"structure_string": "Ge2 Bi2 Te5\n1.0\n19.105641 -2.161699 0.000000\n19.105641 2.161699 0.000000\n18.861057 0.000000 3.736176\nGe Bi Te\n2 2 5\ndirect\n0.904741 0.904741 0.904741 Ge\n0.505501 0.505501 0.505501 Ge\n0.102609 0.102609 0.102609 Bi\n0.695677 0.695677 0.695677 Bi\n0.399805 0.399805 0.399805 Te\n0.196794 0.196794 0.196794 Te\n0.801145 0.801145 0.801145 Te\n0.997952 0.997952 0.997952 Te\n0.595776 0.595776 0.595776 Te\n",
"nsites": 9,
"nelements": 3,
"elements": [
"Ge",
"Bi",
"Te"
],
"chemical_system": "Bi-Ge-Te",
"density": 6.463459254369242,
"density_atomic": 0.02916274180481443,
"volume": 308.6129575962643,
"volume_molar": 20.650118566717946,
"formula_full": "Ge2 Bi2 Te5",
"formula_reduced": "Ge2Bi2Te5",
"formula_anonymous": "A2B2C5",
"energy": -36.2179951,
"energy_per_atom": -4.024221677777778,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -34.1079951,
"band_gap": 0.0561999999999995,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0070386,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:50.012000Z",
"spacegroup": 160
},
{
"id": "mp-866103",
"created_at": "2022-09-04T14:46:37.892339Z",
"structure_string": "Ac2 Mg1 Sn1\n1.0\n0.000000 4.093281 4.093281\n4.093281 0.000000 4.093281\n4.093281 4.093281 0.000000\nAc Mg Sn\n2 1 1\ndirect\n0.750000 0.750000 0.750000 Ac\n0.250000 0.250000 0.250000 Ac\n0.500000 0.500000 0.500000 Mg\n0.000000 0.000000 0.000000 Sn\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Ac",
"Mg",
"Sn"
],
"chemical_system": "Ac-Mg-Sn",
"density": 7.227526054794336,
"density_atomic": 0.029161866461365517,
"volume": 137.16543161938264,
"volume_molar": 20.65073841545193,
"formula_full": "Ac2 Mg1 Sn1",
"formula_reduced": "Ac2MgSn",
"formula_anonymous": "ABC2",
"energy": -15.26206194,
"energy_per_atom": -3.815515485,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -15.26206194,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0065281,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:40.752000Z",
"spacegroup": 225
},
{
"id": "mp-756889",
"created_at": "2022-09-04T14:47:35.271764Z",
"structure_string": "K4 Rb4 O4\n1.0\n-5.981709 5.981709 2.875161\n5.981709 -5.981709 2.875161\n5.981709 5.981709 -2.875161\nK Rb O\n4 4 4\ndirect\n0.164759 0.835241 0.000000 K\n0.164759 0.164759 0.329517 K\n0.835241 0.164759 0.000000 K\n0.835241 0.835241 0.670483 K\n0.500000 0.854297 0.354297 Rb\n0.145703 0.500000 0.645703 Rb\n0.854297 0.500000 0.354297 Rb\n0.500000 0.145703 0.645703 Rb\n0.000000 0.300021 0.300021 O\n0.000000 0.699979 0.699979 O\n0.300021 0.000000 0.300021 O\n0.699979 0.000000 0.699979 O\n",
"nsites": 12,
"nelements": 3,
"elements": [
"K",
"Rb",
"O"
],
"chemical_system": "K-O-Rb",
"density": 2.268898705538341,
"density_atomic": 0.029161410259961808,
"volume": 411.5027323104406,
"volume_molar": 20.651061475817276,
"formula_full": "K4 Rb4 O4",
"formula_reduced": "KRbO",
"formula_anonymous": "ABC",
"energy": -41.33912961,
"energy_per_atom": -3.4449274675,
"energy_above_hull": null,
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"energy_uncorrected": -38.59112961,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:38:19.712000Z",
"spacegroup": 139
},
{
"id": "mp-1182701",
"created_at": "2022-09-04T14:43:42.874423Z",
"structure_string": "Hg32 Br12 O16\n1.0\n6.469651 0.000000 0.000000\n0.000000 7.326475 0.000000\n0.000000 4.124411 43.410932\nHg Br O\n32 12 16\ndirect\n0.874820 0.362049 0.720891 Hg\n0.298409 0.802252 0.693793 Hg\n0.587893 0.259202 0.884046 Hg\n0.013868 0.113538 0.668492 Hg\n0.374820 0.637951 0.779109 Hg\n0.924791 0.993120 0.151262 Hg\n0.270460 0.300318 0.622855 Hg\n0.912107 0.259202 0.384046 Hg\n0.075209 0.006880 0.848738 Hg\n0.412107 0.740798 0.115954 Hg\n0.729540 0.699682 0.377145 Hg\n0.486132 0.113538 0.168492 Hg\n0.513868 0.886462 0.831508 Hg\n0.424791 0.006880 0.348738 Hg\n0.689891 0.042270 0.991225 Hg\n0.810109 0.042270 0.491225 Hg\n0.230876 0.109331 0.265884 Hg\n0.769124 0.890669 0.734116 Hg\n0.310109 0.957730 0.008775 Hg\n0.798409 0.197748 0.806207 Hg\n0.575209 0.993120 0.651262 Hg\n0.087893 0.740798 0.615954 Hg\n0.625180 0.362049 0.220891 Hg\n0.701591 0.197748 0.306207 Hg\n0.269124 0.109331 0.765884 Hg\n0.730876 0.890669 0.234116 Hg\n0.986132 0.886462 0.331508 Hg\n0.189891 0.957730 0.508775 Hg\n0.770460 0.699682 0.877145 Hg\n0.201591 0.802252 0.193793 Hg\n0.229540 0.300318 0.122855 Hg\n0.125180 0.637951 0.279109 Hg\n0.268359 0.801931 0.409825 Br\n0.493781 0.179641 0.463040 Br\n0.626977 0.589598 0.280314 Br\n0.006219 0.179641 0.963040 Br\n0.231641 0.801931 0.909825 Br\n0.506219 0.820359 0.536960 Br\n0.731641 0.198069 0.590175 Br\n0.126977 0.410402 0.219686 Br\n0.373023 0.410402 0.719686 Br\n0.993781 0.820359 0.036960 Br\n0.768359 0.198069 0.090175 Br\n0.873023 0.589598 0.780314 Br\n0.083474 0.863490 0.245720 O\n0.010750 0.654708 0.915617 O\n0.830847 0.581727 0.686468 O\n0.169153 0.418273 0.313532 O\n0.078414 0.256141 0.305213 O\n0.916526 0.136510 0.754280 O\n0.510750 0.345292 0.584383 O\n0.669153 0.581727 0.186468 O\n0.330847 0.418273 0.813532 O\n0.921586 0.743859 0.694787 O\n0.989250 0.345292 0.084383 O\n0.578414 0.743859 0.194787 O\n0.583474 0.136510 0.254280 O\n0.416526 0.863490 0.745720 O\n0.421586 0.256141 0.805213 O\n0.489250 0.654708 0.415617 O\n",
"nsites": 60,
"nelements": 3,
"elements": [
"Hg",
"Br",
"O"
],
"chemical_system": "Br-Hg-O",
"density": 6.160418226702682,
"density_atomic": 0.02915924096531546,
"volume": 2057.6667297811086,
"volume_molar": 20.652597806517868,
"formula_full": "Hg32 Br12 O16",
"formula_reduced": "Hg8Br3O4",
"formula_anonymous": "A3B4C8",
"energy": -121.89003225,
"energy_per_atom": -2.0315005375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -112.90603225,
"band_gap": 0.4504,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:22.977000Z",
"spacegroup": 14
},
{
"id": "mp-29374",
"created_at": "2022-09-04T14:44:11.392973Z",
"structure_string": "K4 Ga4 Sb16\n1.0\n4.275338 0.000000 0.000000\n0.000000 10.570687 0.000000\n0.000000 0.000000 18.212415\nK Ga Sb\n4 4 16\ndirect\n0.750000 0.178401 0.434453 K\n0.250000 0.821599 0.565547 K\n0.750000 0.678401 0.065547 K\n0.250000 0.321599 0.934453 K\n0.750000 0.317257 0.630936 Ga\n0.250000 0.682743 0.369064 Ga\n0.750000 0.817257 0.869064 Ga\n0.250000 0.182743 0.130936 Ga\n0.750000 0.830739 0.397936 Sb\n0.250000 0.169261 0.602064 Sb\n0.750000 0.330739 0.102064 Sb\n0.250000 0.669261 0.897936 Sb\n0.750000 0.388761 0.773329 Sb\n0.250000 0.611239 0.226671 Sb\n0.750000 0.888761 0.726671 Sb\n0.250000 0.111239 0.273329 Sb\n0.750000 0.533479 0.550262 Sb\n0.250000 0.466521 0.449738 Sb\n0.750000 0.033479 0.949738 Sb\n0.250000 0.966521 0.050262 Sb\n0.750000 0.929028 0.250984 Sb\n0.250000 0.070972 0.749016 Sb\n0.750000 0.429028 0.249016 Sb\n0.250000 0.570972 0.750984 Sb\n",
"nsites": 24,
"nelements": 3,
"elements": [
"K",
"Ga",
"Sb"
],
"chemical_system": "Ga-K-Sb",
"density": 4.808538109254898,
"density_atomic": 0.02915882607623393,
"volume": 823.0784029937796,
"volume_molar": 20.65289166393561,
"formula_full": "K4 Ga4 Sb16",
"formula_reduced": "KGaSb4",
"formula_anonymous": "ABC4",
"energy": -91.07774552,
"energy_per_atom": -3.794906063333333,
"energy_above_hull": null,
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"energy_uncorrected": -88.00574552,
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"updated_at": "2021-11-28T01:36:36.691000Z",
"spacegroup": 62
},
{
"id": "mp-14659",
"created_at": "2022-09-04T14:44:10.069938Z",
"structure_string": "K4 As4 Se8\n1.0\n5.616487 3.969078 0.000000\n-5.616487 3.969078 0.000000\n0.000000 3.818081 12.308697\nK As Se\n4 4 8\ndirect\n0.789800 0.340911 0.255504 K\n0.126067 0.133073 0.495013 K\n0.340911 0.789800 0.755504 K\n0.133073 0.126067 0.995013 K\n0.407925 0.695049 0.176622 As\n0.541861 0.696113 0.444402 As\n0.695049 0.407925 0.676622 As\n0.696113 0.541861 0.944402 As\n0.311133 0.324673 0.208743 Se\n0.612806 0.848027 0.983909 Se\n0.582527 0.013048 0.497651 Se\n0.731262 0.819016 0.247992 Se\n0.324673 0.311133 0.708743 Se\n0.848027 0.612806 0.483909 Se\n0.013048 0.582527 0.997651 Se\n0.819016 0.731262 0.747992 Se\n",
"nsites": 16,
"nelements": 3,
"elements": [
"K",
"As",
"Se"
],
"chemical_system": "As-K-Se",
"density": 3.291437054315958,
"density_atomic": 0.02915570278671185,
"volume": 548.7777165602141,
"volume_molar": 20.655104094231202,
"formula_full": "K4 As4 Se8",
"formula_reduced": "KAsSe2",
"formula_anonymous": "ABC2",
"energy": -64.72353007,
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"energy_above_hull": null,
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"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -60.94753007,
"band_gap": 1.5959,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0021215,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:38.107000Z",
"spacegroup": 9
},
{
"id": "mp-540792",
"created_at": "2022-09-04T14:46:03.905783Z",
"structure_string": "Ge8 S12 Br8\n1.0\n9.432973 0.000000 0.000000\n-0.006447 10.570018 0.000000\n-4.693833 -0.683602 9.632724\nGe S Br\n8 12 8\ndirect\n0.738585 0.817673 0.742779 Ge\n0.261415 0.182327 0.257221 Ge\n0.696222 0.514473 0.822700 Ge\n0.303778 0.485527 0.177300 Ge\n0.370681 0.696755 0.670160 Ge\n0.629319 0.303245 0.329840 Ge\n0.639221 0.770610 0.009030 Ge\n0.360779 0.229390 0.990970 Ge\n0.780850 0.905988 0.952036 S\n0.219150 0.094012 0.047964 S\n0.843212 0.626379 0.748464 S\n0.156788 0.373621 0.251536 S\n0.487929 0.825229 0.582358 S\n0.512071 0.174771 0.417642 S\n0.734599 0.574971 0.039533 S\n0.265401 0.425029 0.960467 S\n0.440973 0.494318 0.670375 S\n0.559027 0.505682 0.329625 S\n0.378786 0.773075 0.873326 S\n0.621214 0.226925 0.126674 S\n0.878447 0.949252 0.668838 Br\n0.121553 0.050748 0.331162 Br\n0.106448 0.692761 0.515369 Br\n0.893552 0.307239 0.484631 Br\n0.672169 0.847491 0.226785 Br\n0.327831 0.152509 0.773215 Br\n0.788108 0.311104 0.835935 Br\n0.211892 0.688896 0.164065 Br\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Ge",
"S",
"Br"
],
"chemical_system": "Br-Ge-S",
"density": 2.775149700032609,
"density_atomic": 0.029153090189742662,
"volume": 960.4470681413949,
"volume_molar": 20.656955131702826,
"formula_full": "Ge8 S12 Br8",
"formula_reduced": "Ge2S3Br2",
"formula_anonymous": "A2B2C3",
"energy": -122.45023266,
"energy_per_atom": -4.373222595,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -112.14223266,
"band_gap": 2.3991,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.001203,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:21.812000Z",
"spacegroup": 2
}
]
}