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{
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{
"id": "mp-1096106",
"created_at": "2022-09-04T14:47:29.210842Z",
"structure_string": "Sr2 Cd1 Ga1\n1.0\n-6.538480 6.622402 9.199620\n6.538480 -6.622402 9.199620\n6.538480 6.622402 -9.199620\nSr Cd Ga\n2 1 1\ndirect\n0.770713 0.000000 0.770713 Sr\n0.229287 0.000000 0.229287 Sr\n0.500000 0.000000 0.500000 Cd\n0.000000 0.000000 0.000000 Ga\n",
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"density": 0.37243443669715726,
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"volume": 1593.3904867923238,
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{
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"structure_string": "Ca2 Tl1 Ag1\n1.0\n-6.243514 6.634311 9.606341\n6.243514 -6.634311 9.606341\n6.243514 6.634311 -9.606341\nCa Tl Ag\n2 1 1\ndirect\n0.000000 0.239583 0.239583 Ca\n0.000000 0.760417 0.760417 Ca\n0.000000 0.500000 0.500000 Tl\n0.000000 0.000000 0.000000 Ag\n",
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"elements": [
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"chemical_system": "Ag-Ca-Tl",
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"volume": 1591.6328953147688,
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"formula_full": "Ca2 Tl1 Ag1",
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"updated_at": "2021-11-28T01:34:52.934000Z",
"spacegroup": 71
},
{
"id": "mp-1093939",
"created_at": "2022-09-04T14:48:21.518001Z",
"structure_string": "Ba2 Sb1 Br1\n1.0\n-6.344486 6.664192 9.400845\n6.344486 -6.664192 9.400845\n6.344486 6.664192 -9.400845\nBa Sb Br\n2 1 1\ndirect\n0.000000 0.256175 0.256175 Ba\n0.000000 0.743825 0.743825 Ba\n0.000000 0.500000 0.500000 Sb\n0.000000 0.000000 0.000000 Br\n",
"nsites": 4,
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"elements": [
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],
"chemical_system": "Ba-Br-Sb",
"density": 0.49747958510268125,
"density_atomic": 0.002515875602223777,
"volume": 1589.9037283339483,
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"formula_full": "Ba2 Sb1 Br1",
"formula_reduced": "Ba2SbBr",
"formula_anonymous": "ABC2",
"energy": -11.51704647,
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"energy_uncorrected": -10.79104647,
"band_gap": 0.7405000000000002,
"is_gap_direct": true,
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"total_magnetization": 5.92e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:30.902000Z",
"spacegroup": 71
},
{
"id": "mp-1097574",
"created_at": "2022-09-04T14:44:28.202268Z",
"structure_string": "Ba2 Hg1 Ge1\n1.0\n-6.462767 6.606354 9.292899\n6.462767 -6.606354 9.292899\n6.462767 6.606354 -9.292899\nBa Hg Ge\n2 1 1\ndirect\n0.000000 0.220861 0.220861 Ba\n0.000000 0.779139 0.779139 Ba\n0.000000 0.500000 0.500000 Hg\n0.000000 0.000000 0.000000 Ge\n",
"nsites": 4,
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"elements": [
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"Hg",
"Ge"
],
"chemical_system": "Ba-Ge-Hg",
"density": 0.5732527761637736,
"density_atomic": 0.0025203940325412145,
"volume": 1587.053432263112,
"volume_molar": 238.93647906823963,
"formula_full": "Ba2 Hg1 Ge1",
"formula_reduced": "Ba2HgGe",
"formula_anonymous": "ABC2",
"energy": -5.00219078,
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"energy_uncorrected": -5.00219078,
"band_gap": 0.1664000000000001,
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"is_magnetic": true,
"total_magnetization": 8e-07,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:38.902000Z",
"spacegroup": 71
},
{
"id": "mp-1095934",
"created_at": "2022-09-04T14:42:06.517645Z",
"structure_string": "Ba2 Zn1 Au1\n1.0\n-6.346188 6.643510 9.407967\n6.346188 -6.643510 9.407967\n6.346188 6.643510 -9.407967\nBa Zn Au\n2 1 1\ndirect\n0.000000 0.255638 0.255638 Ba\n0.000000 0.744362 0.744362 Ba\n0.000000 0.000000 0.000000 Zn\n0.000000 0.500000 0.500000 Au\n",
"nsites": 4,
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"elements": [
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"chemical_system": "Au-Ba-Zn",
"density": 0.5620578178165135,
"density_atomic": 0.0025211209890151818,
"volume": 1586.59581092239,
"volume_molar": 238.86758256502443,
"formula_full": "Ba2 Zn1 Au1",
"formula_reduced": "Ba2ZnAu",
"formula_anonymous": "ABC2",
"energy": -4.65063535,
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"energy_uncorrected": -4.65063535,
"band_gap": 0.0,
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"total_magnetization": 2.0352582,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:32.175000Z",
"spacegroup": 71
},
{
"id": "mp-1096186",
"created_at": "2022-09-04T14:40:37.059802Z",
"structure_string": "Ca2 Tl1 Hg1\n1.0\n-6.319620 6.663025 9.402566\n6.319620 -6.663025 9.402566\n6.319620 6.663025 -9.402566\nCa Tl Hg\n2 1 1\ndirect\n0.000000 0.259645 0.259645 Ca\n0.000000 0.740355 0.740355 Ca\n0.000000 0.500000 0.500000 Tl\n0.000000 0.000000 0.000000 Hg\n",
"nsites": 4,
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"elements": [
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"Hg"
],
"chemical_system": "Ca-Hg-Tl",
"density": 0.5086719774008752,
"density_atomic": 0.0025257548860761186,
"volume": 1583.6849498148222,
"volume_molar": 238.42934218195987,
"formula_full": "Ca2 Tl1 Hg1",
"formula_reduced": "Ca2TlHg",
"formula_anonymous": "ABC2",
"energy": -2.7039189,
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"formation_energy": null,
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"energy_uncorrected": -2.7039189,
"band_gap": 0.0,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:35:04.103000Z",
"spacegroup": 71
},
{
"id": "mp-1093823",
"created_at": "2022-09-04T14:45:27.883366Z",
"structure_string": "Ca1 Mg1 Cd2\n1.0\n-6.457505 6.705527 9.132957\n6.457505 -6.705527 9.132957\n6.457505 6.705527 -9.132957\nCa Mg Cd\n1 1 2\ndirect\n0.500000 0.000000 0.500000 Ca\n0.000000 0.000000 0.000000 Mg\n0.238935 0.000000 0.238935 Cd\n0.761065 0.000000 0.761065 Cd\n",
"nsites": 4,
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"elements": [
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"Mg",
"Cd"
],
"chemical_system": "Ca-Cd-Mg",
"density": 0.30358885463341156,
"density_atomic": 0.002528662805140144,
"volume": 1581.8637391545415,
"volume_molar": 238.1551525082143,
"formula_full": "Ca1 Mg1 Cd2",
"formula_reduced": "CaMgCd2",
"formula_anonymous": "ABC2",
"energy": -1.16421649,
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"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -1.16421649,
"band_gap": 0.08,
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"total_magnetization": 0.0011803,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:54.842000Z",
"spacegroup": 71
},
{
"id": "mp-1097202",
"created_at": "2022-09-04T14:48:09.877783Z",
"structure_string": "Ca2 Tl1 Zn1\n1.0\n-6.193555 6.719364 9.495983\n6.193555 -6.719364 9.495983\n6.193555 6.719364 -9.495983\nCa Tl Zn\n2 1 1\ndirect\n0.000000 0.254856 0.254856 Ca\n0.000000 0.745144 0.745144 Ca\n0.000000 0.500000 0.500000 Tl\n0.000000 0.000000 0.000000 Zn\n",
"nsites": 4,
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"elements": [
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"Tl",
"Zn"
],
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"density": 0.3676079533722175,
"density_atomic": 0.00253041588196662,
"volume": 1580.767821015742,
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"formula_full": "Ca2 Tl1 Zn1",
"formula_reduced": "Ca2TlZn",
"formula_anonymous": "ABC2",
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"energy_uncorrected": -2.81154557,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:38:25.812000Z",
"spacegroup": 71
},
{
"id": "mp-1093825",
"created_at": "2022-09-04T14:39:29.891096Z",
"structure_string": "Sr1 Mg1 Pb2\n1.0\n-6.038349 6.800592 9.616726\n6.038349 -6.800592 9.616726\n6.038349 6.800592 -9.616726\nSr Mg Pb\n1 1 2\ndirect\n0.000000 0.500000 0.500000 Sr\n0.000000 0.000000 0.000000 Mg\n0.000000 0.233524 0.233524 Pb\n0.000000 0.766476 0.766476 Pb\n",
"nsites": 4,
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"elements": [
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"Mg",
"Pb"
],
"chemical_system": "Mg-Pb-Sr",
"density": 0.5532875938500602,
"density_atomic": 0.0025322572722771917,
"volume": 1579.6183285922234,
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"formula_full": "Sr1 Mg1 Pb2",
"formula_reduced": "SrMgPb2",
"formula_anonymous": "ABC2",
"energy": -5.98385943,
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"energy_uncorrected": -5.98385943,
"band_gap": 0.4216000000000002,
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"updated_at": "2021-11-28T01:34:26.811000Z",
"spacegroup": 71
},
{
"id": "mp-1093595",
"created_at": "2022-09-04T14:40:24.478115Z",
"structure_string": "Sc1 Pb1 Au2\n1.0\n-5.323281 7.299399 10.162126\n5.323281 -7.299399 10.162126\n5.323281 7.299399 -10.162126\nSc Pb Au\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Sc\n0.000000 0.500000 0.500000 Pb\n0.000000 0.239375 0.239375 Au\n0.000000 0.760625 0.760625 Au\n",
"nsites": 4,
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"elements": [
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],
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"density": 0.6792512022049834,
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"volume": 1579.4688394290333,
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"formula_full": "Sc1 Pb1 Au2",
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"formula_anonymous": "ABC2",
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"energy_uncorrected": -11.60186703,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:34:53.993000Z",
"spacegroup": 71
},
{
"id": "mp-1093735",
"created_at": "2022-09-04T14:43:14.725605Z",
"structure_string": "Ca1 Y1 Tl2\n1.0\n-6.140973 6.742133 9.532346\n6.140973 -6.742133 9.532346\n6.140973 6.742133 -9.532346\nCa Y Tl\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Ca\n0.000000 0.500000 0.500000 Y\n0.000000 0.255467 0.255467 Tl\n0.000000 0.744533 0.744533 Tl\n",
"nsites": 4,
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"Y",
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],
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"density": 0.5656341050644436,
"density_atomic": 0.002533761301757618,
"volume": 1578.6806741524083,
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"formula_full": "Ca1 Y1 Tl2",
"formula_reduced": "CaYTl2",
"formula_anonymous": "ABC2",
"energy": -6.92345745,
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"energy_above_hull": null,
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"energy_uncorrected": -6.92345745,
"band_gap": 0.0443999999999999,
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"updated_at": "2021-11-28T01:36:01.226000Z",
"spacegroup": 71
},
{
"id": "mp-1096423",
"created_at": "2022-09-04T14:44:28.569081Z",
"structure_string": "Na2 Tl1 Cd1\n1.0\n-6.434168 6.581107 9.307359\n6.434168 -6.581107 9.307359\n6.434168 6.581107 -9.307359\nNa Tl Cd\n2 1 1\ndirect\n0.000000 0.250003 0.250003 Na\n0.000000 0.749997 0.749997 Na\n0.000000 0.500000 0.500000 Tl\n0.000000 0.000000 0.000000 Cd\n",
"nsites": 4,
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"elements": [
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"density": 0.38212658446245024,
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"volume": 1576.4413044351184,
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"formula_full": "Na2 Tl1 Cd1",
"formula_reduced": "Na2TlCd",
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"band_gap": 0.0,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:36:42.525000Z",
"spacegroup": 71
}
]
}