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{
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"results": [
{
"id": "mp-972891",
"created_at": "2022-09-04T14:40:17.332914Z",
"structure_string": "Sc2 Be26\n1.0\n0.000000 5.014700 5.014700\n5.014700 0.000000 5.014700\n5.014700 5.014700 0.000000\nSc Be\n2 26\ndirect\n0.750000 0.750000 0.750000 Sc\n0.250000 0.250000 0.250000 Sc\n0.792496 0.562708 0.437292 Be\n0.562708 0.792496 0.207504 Be\n0.207504 0.437292 0.562708 Be\n0.437292 0.207504 0.792496 Be\n0.437292 0.792496 0.562708 Be\n0.562708 0.437292 0.792496 Be\n0.792496 0.437292 0.207504 Be\n0.792496 0.207504 0.562708 Be\n0.207504 0.562708 0.792496 Be\n0.437292 0.562708 0.207504 Be\n0.562708 0.207504 0.437292 Be\n0.207504 0.792496 0.437292 Be\n0.937292 0.707504 0.062708 Be\n0.707504 0.937292 0.292496 Be\n0.062708 0.292496 0.937292 Be\n0.292496 0.062708 0.707504 Be\n0.707504 0.062708 0.937292 Be\n0.062708 0.937292 0.707504 Be\n0.062708 0.707504 0.292496 Be\n0.292496 0.707504 0.937292 Be\n0.937292 0.292496 0.707504 Be\n0.937292 0.062708 0.292496 Be\n0.292496 0.937292 0.062708 Be\n0.707504 0.292496 0.062708 Be\n0.500000 0.500000 0.500000 Be\n0.000000 0.000000 0.000000 Be\n",
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{
"id": "mp-1188772",
"created_at": "2022-09-04T14:44:16.789061Z",
"structure_string": "Tb10 Tl6\n1.0\n0.000000 0.000000 6.229216\n-6.107013 6.107013 3.114608\n-6.107013 -6.107013 3.114608\nTb Tl\n10 6\ndirect\n0.717114 0.865711 0.700062 Tb\n0.282886 0.134289 0.299938 Tb\n0.782886 0.299938 0.134289 Tb\n0.217114 0.700062 0.865711 Tb\n0.582825 0.700062 0.134289 Tb\n0.417175 0.299938 0.865711 Tb\n0.082825 0.134289 0.700062 Tb\n0.917175 0.865711 0.299938 Tb\n0.750000 0.500000 0.500000 Tb\n0.250000 0.500000 0.500000 Tb\n0.161375 0.500000 0.177250 Tl\n0.838625 0.500000 0.822750 Tl\n0.338625 0.822750 0.500000 Tl\n0.661375 0.177250 0.500000 Tl\n0.250000 0.000000 0.000000 Tl\n0.750000 0.000000 0.000000 Tl\n",
"nsites": 16,
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"elements": [
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],
"chemical_system": "Tb-Tl",
"density": 10.062172899865388,
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"volume": 464.64479345282336,
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"formula_full": "Tb10 Tl6",
"formula_reduced": "Tb5Tl3",
"formula_anonymous": "A3B5",
"energy": -65.46973874,
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"updated_at": "2021-11-28T01:36:29.071000Z",
"spacegroup": 140
},
{
"id": "mp-1207075",
"created_at": "2022-09-04T14:40:28.591625Z",
"structure_string": "Tl1 O1\n1.0\n3.181277 0.000000 0.000000\n0.000000 3.181277 0.000000\n0.000000 0.000000 3.181277\nTl O\n1 1\ndirect\n0.000000 0.000000 0.000000 Tl\n0.500000 0.500000 0.500000 O\n",
"nsites": 2,
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"chemical_system": "O-Tl",
"density": 11.366379184170077,
"density_atomic": 0.06211915490849418,
"volume": 32.1961881636371,
"volume_molar": 9.694498852843427,
"formula_full": "Tl1 O1",
"formula_reduced": "TlO",
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"energy_uncorrected": -7.49666064,
"band_gap": 0.0,
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"total_magnetization": 0.0003152,
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"updated_at": "2021-11-28T01:34:59.591000Z",
"spacegroup": 221
},
{
"id": "mp-989782",
"created_at": "2022-09-04T14:41:30.887865Z",
"structure_string": "Cu2\n1.0\n1.275594 -2.209394 0.000000\n1.275594 2.209394 0.000000\n0.000000 0.000000 4.190019\nCu\n2\ndirect\n0.333333 0.666667 0.250000 Cu\n0.666667 0.333333 0.750000 Cu\n",
"nsites": 2,
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"density": 8.935846204754887,
"density_atomic": 0.08468341622343233,
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"formula_full": "Cu2",
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"energy": -8.18342969,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:35:21.025000Z",
"spacegroup": 194
},
{
"id": "mp-977399",
"created_at": "2022-09-04T14:42:45.155437Z",
"structure_string": "Li1 Mg1 Pd2\n1.0\n0.000000 3.100195 3.100195\n3.100195 0.000000 3.100195\n3.100195 3.100195 0.000000\nLi Mg Pd\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Mg\n0.250000 0.250000 0.250000 Pd\n0.750000 0.750000 0.750000 Pd\n",
"nsites": 4,
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"elements": [
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"Pd"
],
"chemical_system": "Li-Mg-Pd",
"density": 6.801347076189982,
"density_atomic": 0.06712170212889712,
"volume": 59.59324440727982,
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"formula_full": "Li1 Mg1 Pd2",
"formula_reduced": "LiMgPd2",
"formula_anonymous": "ABC2",
"energy": -16.36685342,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:35:50.030000Z",
"spacegroup": 225
},
{
"id": "mp-640614",
"created_at": "2022-09-04T14:45:24.269281Z",
"structure_string": "In4 Si2 Ag4 Se12\n1.0\n3.798650 6.475420 0.000000\n-3.798650 6.475420 0.000000\n0.000000 4.291208 12.091864\nIn Si Ag Se\n4 2 4 12\ndirect\n0.323044 0.509440 0.938923 In\n0.509440 0.323044 0.438923 In\n0.175279 0.293096 0.741445 In\n0.293096 0.175279 0.241445 In\n0.933895 0.402649 0.498075 Si\n0.402649 0.933895 0.998075 Si\n0.396063 0.803880 0.584868 Ag\n0.989638 0.807425 0.247379 Ag\n0.803880 0.396063 0.084868 Ag\n0.807425 0.989638 0.747379 Ag\n0.600065 0.108697 0.950311 Se\n0.087060 0.100463 0.945614 Se\n0.170169 0.645839 0.753432 Se\n0.100463 0.087060 0.445614 Se\n0.052222 0.526801 0.126717 Se\n0.361839 0.829943 0.185757 Se\n0.108697 0.600065 0.450311 Se\n0.645839 0.170169 0.253432 Se\n0.526801 0.052222 0.626717 Se\n0.601531 0.646564 0.914579 Se\n0.646564 0.601531 0.414579 Se\n0.829943 0.361839 0.685757 Se\n",
"nsites": 22,
"nelements": 4,
"elements": [
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"Ag",
"Se"
],
"chemical_system": "Ag-In-Se-Si",
"density": 5.288207860690376,
"density_atomic": 0.03698300605155736,
"volume": 594.8678149453342,
"volume_molar": 16.28353506906561,
"formula_full": "In4 Si2 Ag4 Se12",
"formula_reduced": "In2Si(AgSe3)2",
"formula_anonymous": "AB2C2D6",
"energy": -90.01700484,
"energy_per_atom": -4.091682038181818,
"energy_above_hull": null,
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"energy_uncorrected": -84.35300484,
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"updated_at": "2021-11-28T01:37:05.300000Z",
"spacegroup": 9
},
{
"id": "mp-1072191",
"created_at": "2022-09-04T14:40:29.031884Z",
"structure_string": "Sn1 C1 I3 N1\n1.0\n6.002540 0.000000 0.000000\n0.000000 6.002540 0.000000\n0.000000 0.000000 5.926104\nSn C I N\n1 1 3 1\ndirect\n0.000000 0.000000 0.950276 Sn\n0.500000 0.500000 0.308394 C\n0.500000 0.000000 0.962951 I\n0.000000 0.500000 0.962951 I\n0.000000 0.000000 0.462125 I\n0.500000 0.500000 0.507503 N\n",
"nsites": 6,
"nelements": 4,
"elements": [
"Sn",
"C",
"I",
"N"
],
"chemical_system": "C-I-N-Sn",
"density": 4.086330635417841,
"density_atomic": 0.028100358196643277,
"volume": 213.52040988277255,
"volume_molar": 21.43083272411586,
"formula_full": "Sn1 C1 I3 N1",
"formula_reduced": "SnCI3N",
"formula_anonymous": "ABCD3",
"energy": -24.54907397,
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"energy_uncorrected": -23.05107397,
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"updated_at": "2021-11-28T01:35:03.833000Z",
"spacegroup": 99
},
{
"id": "mp-568970",
"created_at": "2022-09-04T14:47:21.057318Z",
"structure_string": "K6 Sn2 Ir2 Cl16\n1.0\n8.048733 0.000000 0.000000\n0.000000 9.685921 0.000000\n0.000000 0.000000 9.734920\nK Sn Ir Cl\n6 2 2 16\ndirect\n0.934820 0.241019 0.373354 K\n0.434820 0.258981 0.626646 K\n0.934820 0.758981 0.373354 K\n0.003481 0.000000 0.862224 K\n0.503481 0.500000 0.137776 K\n0.434820 0.741019 0.626646 K\n0.520485 0.000000 0.096048 Sn\n0.020485 0.500000 0.903952 Sn\n0.841467 0.500000 0.689505 Ir\n0.341467 0.000000 0.310495 Ir\n0.586166 0.500000 0.811563 Cl\n0.215644 0.687790 0.933087 Cl\n0.715644 0.187790 0.066913 Cl\n0.182650 0.000000 0.525901 Cl\n0.682650 0.500000 0.474099 Cl\n0.836379 0.746352 0.686206 Cl\n0.086166 0.000000 0.188437 Cl\n0.097012 0.500000 0.562597 Cl\n0.715644 0.812210 0.066913 Cl\n0.426253 0.000000 0.856818 Cl\n0.215644 0.312210 0.933087 Cl\n0.597012 0.000000 0.437403 Cl\n0.926253 0.500000 0.143182 Cl\n0.836379 0.253648 0.686206 Cl\n0.336379 0.753648 0.313794 Cl\n0.336379 0.246352 0.313794 Cl\n",
"nsites": 26,
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"elements": [
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],
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"density": 3.115044469081488,
"density_atomic": 0.034258829270262386,
"volume": 758.9284442527264,
"volume_molar": 17.57836122329897,
"formula_full": "K6 Sn2 Ir2 Cl16",
"formula_reduced": "K3SnIrCl8",
"formula_anonymous": "ABC3D8",
"energy": -106.3738025,
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"updated_at": "2021-11-28T01:38:02.588000Z",
"spacegroup": 31
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{
"id": "mp-28301",
"created_at": "2022-09-04T14:40:16.863664Z",
"structure_string": "Os8 Br32\n1.0\n6.433247 0.000000 0.000000\n0.000000 13.144012 0.000000\n0.000000 0.000000 15.464289\nOs Br\n8 32\ndirect\n0.596619 0.870814 0.815506 Os\n0.903381 0.370814 0.815506 Os\n0.903381 0.129186 0.315506 Os\n0.403381 0.370814 0.684494 Os\n0.403381 0.129186 0.184494 Os\n0.596619 0.629186 0.315506 Os\n0.096619 0.629186 0.184494 Os\n0.096619 0.870814 0.684494 Os\n0.231228 0.475617 0.806293 Br\n0.758819 0.013272 0.422101 Br\n0.241181 0.986728 0.577899 Br\n0.951031 0.755445 0.577926 Br\n0.925423 0.733166 0.306332 Br\n0.925423 0.766834 0.806332 Br\n0.258819 0.486728 0.577899 Br\n0.548969 0.255445 0.577926 Br\n0.048969 0.244555 0.422074 Br\n0.758819 0.486728 0.922101 Br\n0.241181 0.513272 0.077899 Br\n0.731228 0.024383 0.193707 Br\n0.425423 0.733166 0.193668 Br\n0.768772 0.975617 0.693707 Br\n0.451031 0.744555 0.422074 Br\n0.951031 0.744555 0.077926 Br\n0.574577 0.233166 0.306332 Br\n0.268772 0.975617 0.806293 Br\n0.768772 0.524383 0.193707 Br\n0.574577 0.266834 0.806332 Br\n0.231228 0.024383 0.306293 Br\n0.268772 0.524383 0.306293 Br\n0.548969 0.244555 0.077926 Br\n0.741181 0.986728 0.922101 Br\n0.048969 0.255445 0.922074 Br\n0.731228 0.475617 0.693707 Br\n0.741181 0.513272 0.422101 Br\n0.258819 0.013272 0.077899 Br\n0.425423 0.766834 0.693668 Br\n0.074577 0.233166 0.193668 Br\n0.451031 0.755445 0.922074 Br\n0.074577 0.266834 0.693668 Br\n",
"nsites": 40,
"nelements": 2,
"elements": [
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],
"chemical_system": "Br-Os",
"density": 5.179525439724614,
"density_atomic": 0.030589463562332303,
"volume": 1307.639799517628,
"volume_molar": 19.686977340183336,
"formula_full": "Os8 Br32",
"formula_reduced": "OsBr4",
"formula_anonymous": "AB4",
"energy": -163.65066022000002,
"energy_per_atom": -4.0912665055,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:34:54.346000Z",
"spacegroup": 61
},
{
"id": "mp-1095720",
"created_at": "2022-09-04T14:48:05.109895Z",
"structure_string": "Ti2 Be1 Mo1\n1.0\n-4.789315 5.382487 7.604198\n4.789315 -5.382487 7.604198\n4.789315 5.382487 -7.604198\nTi Be Mo\n2 1 1\ndirect\n0.000000 0.273700 0.273700 Ti\n0.000000 0.726300 0.726300 Ti\n0.000000 0.000000 0.000000 Be\n0.000000 0.500000 0.500000 Mo\n",
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"volume": 784.0970134075098,
"volume_molar": 118.04856460589079,
"formula_full": "Ti2 Be1 Mo1",
"formula_reduced": "Ti2BeMo",
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"energy": -16.36506535,
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"updated_at": "2021-11-28T01:38:24.110000Z",
"spacegroup": 71
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{
"id": "mp-1224845",
"created_at": "2022-09-04T14:42:15.817027Z",
"structure_string": "Ga2 Ag2 Se2 S2\n1.0\n-2.935129 2.988190 5.464828\n2.935129 -2.988190 5.464828\n2.935129 2.988190 -5.464828\nGa Ag Se S\n2 2 2 2\ndirect\n0.131513 0.381513 0.750000 Ga\n0.368487 0.118487 0.250000 Ga\n0.633866 0.883866 0.750000 Ag\n0.866134 0.616134 0.250000 Ag\n0.250000 0.030155 0.780155 Se\n0.750000 0.469845 0.719845 Se\n0.459988 0.750000 0.209988 S\n0.040012 0.250000 0.290012 S\n",
"nsites": 8,
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"elements": [
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"volume": 191.7219732879975,
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"formula_full": "Ga2 Ag2 Se2 S2",
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{
"id": "mp-1226295",
"created_at": "2022-09-04T14:45:20.762953Z",
"structure_string": "Cr1 In3\n1.0\n10.322149 -1.555466 0.000000\n10.322149 1.555466 0.000000\n10.087753 0.000000 2.683931\nCr In\n1 3\ndirect\n0.000000 0.000000 0.000000 Cr\n0.263804 0.263804 0.263804 In\n0.500000 0.500000 0.500000 In\n0.736196 0.736196 0.736196 In\n",
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"formula_full": "Cr1 In3",
"formula_reduced": "CrIn3",
"formula_anonymous": "AB3",
"energy": -16.36470247,
"energy_per_atom": -4.0911756175,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -16.36470247,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.1939388,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:07.205000Z",
"spacegroup": 166
}
]
}