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{
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"results": [
{
"id": "mp-1096097",
"created_at": "2022-09-04T14:41:05.135168Z",
"structure_string": "Sr2 Li1 Ir1\n1.0\n-10.645140 0.000000 -6.145974\n-10.570973 -0.009410 6.017514\n-7.067602 9.899620 -0.050503\nSr Li Ir\n2 1 1\ndirect\n0.706479 0.000000 1.000000 Sr\n0.293521 1.000000 0.000000 Sr\n0.000000 0.000000 0.000000 Li\n0.500000 0.000000 0.000000 Ir\n",
"nsites": 4,
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"elements": [
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"chemical_system": "Ir-Li-Sr",
"density": 0.4865740437129673,
"density_atomic": 0.0031305908497529394,
"volume": 1277.7140776207382,
"volume_molar": 192.36435066164128,
"formula_full": "Sr2 Li1 Ir1",
"formula_reduced": "Sr2LiIr",
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{
"id": "mp-1096373",
"created_at": "2022-09-04T14:45:03.704007Z",
"structure_string": "Mg1 Sc1 Tl2\n1.0\n-5.864122 6.193583 8.808554\n5.864122 -6.193583 8.808554\n5.864122 6.193583 -8.808554\nMg Sc Tl\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Mg\n0.000000 0.500000 0.500000 Sc\n0.000000 0.250035 0.250035 Tl\n0.000000 0.749965 0.749965 Tl\n",
"nsites": 4,
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"elements": [
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"chemical_system": "Mg-Sc-Tl",
"density": 0.6202866274780083,
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"volume": 1279.7041293845127,
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"formula_full": "Mg1 Sc1 Tl2",
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"energy": -6.59244401,
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"updated_at": "2021-11-28T01:36:51.460000Z",
"spacegroup": 71
},
{
"id": "mp-1096410",
"created_at": "2022-09-04T14:44:10.844962Z",
"structure_string": "La1 Ag2 Hg1\n1.0\n-5.916129 6.170150 8.764958\n5.916129 -6.170150 8.764958\n5.916129 6.170150 -8.764958\nLa Ag Hg\n1 2 1\ndirect\n0.000000 0.000000 0.000000 La\n0.000000 0.254321 0.254321 Ag\n0.000000 0.745679 0.745679 Ag\n0.000000 0.500000 0.500000 Hg\n",
"nsites": 4,
"nelements": 3,
"elements": [
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"Ag",
"Hg"
],
"chemical_system": "Ag-Hg-La",
"density": 0.7204109344189086,
"density_atomic": 0.0031254805698477353,
"volume": 1279.803188856448,
"volume_molar": 192.67887370975984,
"formula_full": "La1 Ag2 Hg1",
"formula_reduced": "LaAg2Hg",
"formula_anonymous": "ABC2",
"energy": -5.94879255,
"energy_per_atom": -1.4871981375,
"energy_above_hull": null,
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"decomposes_to": null,
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"energy_uncorrected": -5.94879255,
"band_gap": 0.0,
"is_gap_direct": false,
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"total_magnetization": 1.2716342,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:36.006000Z",
"spacegroup": 71
},
{
"id": "mp-1093897",
"created_at": "2022-09-04T14:46:24.156179Z",
"structure_string": "Li2 La1 Al1\n1.0\n-10.335142 0.000000 -5.966996\n-10.496666 -0.027233 6.246765\n-6.931098 10.057715 0.071021\nLi La Al\n2 1 1\ndirect\n0.766174 1.000000 0.000000 Li\n0.233826 0.000000 1.000000 Li\n0.500000 0.000000 -0.000000 La\n0.000000 0.000000 -0.000000 Al\n",
"nsites": 4,
"nelements": 3,
"elements": [
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"La",
"Al"
],
"chemical_system": "Al-La-Li",
"density": 0.23313441148492428,
"density_atomic": 0.003123938332599017,
"volume": 1280.4350067538394,
"volume_molar": 192.77399611757932,
"formula_full": "Li2 La1 Al1",
"formula_reduced": "Li2LaAl",
"formula_anonymous": "ABC2",
"energy": -4.835912,
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"energy_above_hull": null,
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"formation_energy": null,
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"energy_uncorrected": -4.835912,
"band_gap": 0.1551,
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"is_magnetic": true,
"total_magnetization": 2.087997,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:35.085000Z",
"spacegroup": 71
},
{
"id": "mp-1097649",
"created_at": "2022-09-04T14:46:10.741728Z",
"structure_string": "Y1 Zn1 Hg2\n1.0\n-5.841188 6.227087 8.804754\n5.841188 -6.227087 8.804754\n5.841188 6.227087 -8.804754\nY Zn Hg\n1 1 2\ndirect\n0.000000 0.500000 0.500000 Y\n0.000000 0.000000 0.000000 Zn\n0.000000 0.236080 0.236080 Hg\n0.000000 0.763920 0.763920 Hg\n",
"nsites": 4,
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"elements": [
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"chemical_system": "Hg-Y-Zn",
"density": 0.7200552128874107,
"density_atomic": 0.0031224583619295677,
"volume": 1281.0419023580328,
"volume_molar": 192.8653663864562,
"formula_full": "Y1 Zn1 Hg2",
"formula_reduced": "YZnHg2",
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"energy": -3.69378582,
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"energy_above_hull": null,
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"energy_uncorrected": -3.69378582,
"band_gap": 0.1437999999999997,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.9998816,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:25.053000Z",
"spacegroup": 71
},
{
"id": "mp-1093539",
"created_at": "2022-09-04T14:39:39.871500Z",
"structure_string": "Ca2 Al1 Zn1\n1.0\n-6.090680 6.122124 8.590928\n6.090680 -6.122124 8.590928\n6.090680 6.122124 -8.590928\nCa Al Zn\n2 1 1\ndirect\n0.240109 0.000000 0.240109 Ca\n0.759891 0.000000 0.759891 Ca\n0.000000 0.000000 0.000000 Al\n0.500000 0.000000 0.500000 Zn\n",
"nsites": 4,
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"elements": [
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"Al",
"Zn"
],
"chemical_system": "Al-Ca-Zn",
"density": 0.22360801897211968,
"density_atomic": 0.0031217061245184807,
"volume": 1281.3505949785697,
"volume_molar": 192.91184114676742,
"formula_full": "Ca2 Al1 Zn1",
"formula_reduced": "Ca2AlZn",
"formula_anonymous": "ABC2",
"energy": -3.24241091,
"energy_per_atom": -0.8106027275,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -3.24241091,
"band_gap": 0.0,
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"is_magnetic": false,
"total_magnetization": 1.7726946,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:27.402000Z",
"spacegroup": 71
},
{
"id": "mp-1096385",
"created_at": "2022-09-04T14:45:03.364920Z",
"structure_string": "Na2 Hg1 Te1\n1.0\n-5.993927 6.307993 8.475472\n5.993927 -6.307993 8.475472\n5.993927 6.307993 -8.475472\nNa Hg Te\n2 1 1\ndirect\n0.217386 0.000000 0.217386 Na\n0.782614 0.000000 0.782614 Na\n0.500000 0.000000 0.500000 Hg\n0.000000 0.000000 0.000000 Te\n",
"nsites": 4,
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"elements": [
"Na",
"Hg",
"Te"
],
"chemical_system": "Hg-Na-Te",
"density": 0.4847200551838743,
"density_atomic": 0.0031205665899528444,
"volume": 1281.8185046518893,
"volume_molar": 192.9822865946598,
"formula_full": "Na2 Hg1 Te1",
"formula_reduced": "Na2HgTe",
"formula_anonymous": "ABC2",
"energy": -5.92613593,
"energy_per_atom": -1.4815339825,
"energy_above_hull": null,
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"energy_uncorrected": -5.50413593,
"band_gap": 0.0,
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"is_magnetic": false,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:36:50.931000Z",
"spacegroup": 71
},
{
"id": "mp-1097485",
"created_at": "2022-09-04T14:40:36.813162Z",
"structure_string": "Ca1 La1 Au2\n1.0\n-5.576391 6.356280 9.042502\n5.576391 -6.356280 9.042502\n5.576391 6.356280 -9.042502\nCa La Au\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Ca\n0.000000 0.500000 0.500000 La\n0.000000 0.249999 0.249999 Au\n0.000000 0.750001 0.750001 Au\n",
"nsites": 4,
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"elements": [
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"La",
"Au"
],
"chemical_system": "Au-Ca-La",
"density": 0.7420542674635698,
"density_atomic": 0.0031200039861777667,
"volume": 1282.0496440776324,
"volume_molar": 193.01708544858508,
"formula_full": "Ca1 La1 Au2",
"formula_reduced": "CaLaAu2",
"formula_anonymous": "ABC2",
"energy": -9.33568565,
"energy_per_atom": -2.3339214125,
"energy_above_hull": null,
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"energy_uncorrected": -9.33568565,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 2.007105,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:03.583000Z",
"spacegroup": 71
},
{
"id": "mp-1097180",
"created_at": "2022-09-04T14:47:06.942959Z",
"structure_string": "La2 Cd1 Hg1\n1.0\n-5.867879 6.095231 8.961507\n5.867879 -6.095231 8.961507\n5.867879 6.095231 -8.961507\nLa Cd Hg\n2 1 1\ndirect\n0.000000 0.252275 0.252275 La\n0.000000 0.747725 0.747725 La\n0.000000 0.000000 0.000000 Cd\n0.000000 0.500000 0.500000 Hg\n",
"nsites": 4,
"nelements": 3,
"elements": [
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"Cd",
"Hg"
],
"chemical_system": "Cd-Hg-La",
"density": 0.7652194535487743,
"density_atomic": 0.003119949988250756,
"volume": 1282.07183290225,
"volume_molar": 193.02042605421374,
"formula_full": "La2 Cd1 Hg1",
"formula_reduced": "La2CdHg",
"formula_anonymous": "ABC2",
"energy": -3.8940059,
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"band_gap": 0.0403,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:37:55.113000Z",
"spacegroup": 71
},
{
"id": "mp-1093956",
"created_at": "2022-09-04T14:47:06.927009Z",
"structure_string": "Tl1 In2 Hg1\n1.0\n-5.973035 6.166997 8.718019\n5.973035 -6.166997 8.718019\n5.973035 6.166997 -8.718019\nTl In Hg\n1 2 1\ndirect\n0.000000 0.500000 0.500000 Tl\n0.000000 0.253245 0.253245 In\n0.000000 0.746755 0.746755 In\n0.000000 0.000000 0.000000 Hg\n",
"nsites": 4,
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"elements": [
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"In",
"Hg"
],
"chemical_system": "Hg-In-Tl",
"density": 0.8203684135488111,
"density_atomic": 0.0031139625991337466,
"volume": 1284.536943736169,
"volume_molar": 193.39155716498524,
"formula_full": "Tl1 In2 Hg1",
"formula_reduced": "TlIn2Hg",
"formula_anonymous": "ABC2",
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"band_gap": 0.0,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:37:51.584000Z",
"spacegroup": 71
},
{
"id": "mp-1093985",
"created_at": "2022-09-04T14:47:01.106413Z",
"structure_string": "La2 Ni1 Ir1\n1.0\n-4.742606 6.936539 9.766503\n4.742606 -6.936539 9.766503\n4.742606 6.936539 -9.766503\nLa Ni Ir\n2 1 1\ndirect\n0.000000 0.244557 0.244557 La\n0.000000 0.755443 0.755442 La\n0.000000 0.000000 0.000000 Ni\n0.000000 0.500000 0.500000 Ir\n",
"nsites": 4,
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"density": 0.6831514257896528,
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"volume": 1285.1652024297057,
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"formula_full": "La2 Ni1 Ir1",
"formula_reduced": "La2NiIr",
"formula_anonymous": "ABC2",
"energy": -17.88295031,
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"energy_above_hull": null,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:37:44.315000Z",
"spacegroup": 71
},
{
"id": "mp-1097479",
"created_at": "2022-09-04T14:48:17.156732Z",
"structure_string": "Ca1 Y1 Zn2\n1.0\n-6.182236 6.206978 8.377643\n6.182236 -6.206978 8.377643\n6.182236 6.206978 -8.377643\nCa Y Zn\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Ca\n0.000000 0.500000 0.500000 Y\n0.000000 0.255830 0.255830 Zn\n0.000000 0.744170 0.744170 Zn\n",
"nsites": 4,
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"elements": [
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"density": 0.3354931906630232,
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"volume": 1285.9012746201224,
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"formula_full": "Ca1 Y1 Zn2",
"formula_reduced": "CaYZn2",
"formula_anonymous": "ABC2",
"energy": -4.29767687,
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"band_gap": 0.0335,
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"total_magnetization": 1.5639064,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:01.470000Z",
"spacegroup": 71
}
]
}