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{
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{
"id": "mp-1097590",
"created_at": "2022-09-04T14:41:03.030645Z",
"structure_string": "Cd1 In1 Hg2\n1.0\n-6.047472 6.318742 8.554543\n6.047472 -6.318742 8.554543\n6.047472 6.318742 -8.554543\nCd In Hg\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Cd\n0.500000 0.000000 0.500000 In\n0.248016 0.000000 0.248016 Hg\n0.751984 0.000000 0.751984 Hg\n",
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"density": 0.7980501792520864,
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{
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"structure_string": "Ca2 Sn1 Au1\n1.0\n-5.890121 6.264182 8.857264\n5.890121 -6.264182 8.857264\n5.890121 6.264182 -8.857264\nCa Sn Au\n2 1 1\ndirect\n0.000000 0.254179 0.254179 Ca\n0.000000 0.745821 0.745821 Ca\n0.000000 0.000000 0.000000 Sn\n0.000000 0.500000 0.500000 Au\n",
"nsites": 4,
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"elements": [
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"density": 0.5028199005944716,
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"volume": 1307.2184372178504,
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"formula_full": "Ca2 Sn1 Au1",
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"updated_at": "2021-11-28T01:38:00.281000Z",
"spacegroup": 71
},
{
"id": "mp-1097418",
"created_at": "2022-09-04T14:42:39.479771Z",
"structure_string": "Y1 Sc1 Al2\n1.0\n-5.677318 6.250923 9.208680\n5.677318 -6.250923 9.208680\n5.677318 6.250923 -9.208680\nY Sc Al\n1 1 2\ndirect\n0.000000 0.500000 0.500000 Y\n0.000000 0.000000 0.000000 Sc\n0.000000 0.241130 0.241130 Al\n0.000000 0.758870 0.758870 Al\n",
"nsites": 4,
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"elements": [
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"chemical_system": "Al-Sc-Y",
"density": 0.23859282550594907,
"density_atomic": 0.0030599564703782476,
"volume": 1307.208137998627,
"volume_molar": 196.80478524113093,
"formula_full": "Y1 Sc1 Al2",
"formula_reduced": "YScAl2",
"formula_anonymous": "ABC2",
"energy": -10.66818951,
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"energy_uncorrected": -10.66818951,
"band_gap": 0.0097999999999998,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:35:49.768000Z",
"spacegroup": 71
},
{
"id": "mp-1096706",
"created_at": "2022-09-04T14:41:31.826503Z",
"structure_string": "Sr2 Pd1 Au1\n1.0\n-5.768863 6.327031 8.943889\n5.768863 -6.327031 8.943889\n5.768863 6.327031 -8.943889\nSr Pd Au\n2 1 1\ndirect\n0.000000 0.236115 0.236115 Sr\n0.000000 0.763885 0.763885 Sr\n0.000000 0.000000 0.000000 Pd\n0.000000 0.500000 0.500000 Au\n",
"nsites": 4,
"nelements": 3,
"elements": [
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"Pd",
"Au"
],
"chemical_system": "Au-Pd-Sr",
"density": 0.6086523746894209,
"density_atomic": 0.003063256837757901,
"volume": 1305.7997457789834,
"volume_molar": 196.59274683633137,
"formula_full": "Sr2 Pd1 Au1",
"formula_reduced": "Sr2PdAu",
"formula_anonymous": "ABC2",
"energy": -9.19921192,
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"energy_uncorrected": -9.19921192,
"band_gap": 0.0,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:35:09.430000Z",
"spacegroup": 71
},
{
"id": "mp-1093567",
"created_at": "2022-09-04T14:43:14.473717Z",
"structure_string": "Y2 Cd1 Pd1\n1.0\n-5.803976 6.300111 8.924080\n5.803976 -6.300111 8.924080\n5.803976 6.300111 -8.924080\nY Cd Pd\n2 1 1\ndirect\n0.000000 0.217925 0.217925 Y\n0.000000 0.782075 0.782075 Y\n0.000000 0.500000 0.500000 Cd\n0.000000 0.000000 0.000000 Pd\n",
"nsites": 4,
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"elements": [
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"chemical_system": "Cd-Pd-Y",
"density": 0.504604719204333,
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"volume": 1305.260679825303,
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"formula_full": "Y2 Cd1 Pd1",
"formula_reduced": "Y2CdPd",
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"energy_uncorrected": -11.81513611,
"band_gap": 0.0474000000000001,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 1.9993308,
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"updated_at": "2021-11-28T01:36:16.003000Z",
"spacegroup": 71
},
{
"id": "mp-1097271",
"created_at": "2022-09-04T14:40:06.088449Z",
"structure_string": "Li1 Y2 Ag1\n1.0\n-6.123758 6.134935 8.684483\n6.123758 -6.134935 8.684483\n6.123758 6.134935 -8.684483\nLi Y Ag\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Li\n0.000000 0.274459 0.274459 Y\n0.000000 0.725541 0.725541 Y\n0.000000 0.500000 0.500000 Ag\n",
"nsites": 4,
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"elements": [
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"Y",
"Ag"
],
"chemical_system": "Ag-Li-Y",
"density": 0.3723252527144252,
"density_atomic": 0.0030649828240206975,
"volume": 1305.064409709393,
"volume_molar": 196.4820394034069,
"formula_full": "Li1 Y2 Ag1",
"formula_reduced": "LiY2Ag",
"formula_anonymous": "ABC2",
"energy": -9.0780384,
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"energy_uncorrected": -9.0780384,
"band_gap": 0.2633000000000001,
"is_gap_direct": true,
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"total_magnetization": 1.9988255,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:47.693000Z",
"spacegroup": 71
},
{
"id": "mp-1093948",
"created_at": "2022-09-04T14:46:16.483274Z",
"structure_string": "Sr1 La1 Ag2\n1.0\n-5.906696 6.244857 8.825899\n5.906696 -6.244857 8.825899\n5.906696 6.244857 -8.825899\nSr La Ag\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Sr\n0.000000 0.500000 0.500000 La\n0.000000 0.256933 0.256933 Ag\n0.000000 0.743067 0.743067 Ag\n",
"nsites": 4,
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"elements": [
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"La",
"Ag"
],
"chemical_system": "Ag-La-Sr",
"density": 0.5639525090721087,
"density_atomic": 0.003071665565707548,
"volume": 1302.225100498079,
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"formula_full": "Sr1 La1 Ag2",
"formula_reduced": "SrLaAg2",
"formula_anonymous": "ABC2",
"energy": -6.29659466,
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"energy_above_hull": null,
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"energy_uncorrected": -6.29659466,
"band_gap": 0.0,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:37:29.200000Z",
"spacegroup": 71
},
{
"id": "mp-1095778",
"created_at": "2022-09-04T14:45:01.022691Z",
"structure_string": "Sr1 Pb1 Au2\n1.0\n-5.731583 6.793039 8.357529\n5.731583 -6.793039 8.357529\n5.731583 6.793039 -8.357529\nSr Pb Au\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Sr\n0.000000 0.500000 0.500000 Pb\n0.000000 0.251013 0.251013 Au\n0.000000 0.748987 0.748987 Au\n",
"nsites": 4,
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"elements": [
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"Pb",
"Au"
],
"chemical_system": "Au-Pb-Sr",
"density": 0.8786908633089265,
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"volume": 1301.5971152646925,
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"formula_full": "Sr1 Pb1 Au2",
"formula_reduced": "SrPbAu2",
"formula_anonymous": "ABC2",
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"energy_uncorrected": -8.83870893,
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"updated_at": "2021-11-28T01:36:50.385000Z",
"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",
"energy": -3.58161702,
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"energy_uncorrected": -3.58161702,
"band_gap": 0.1413999999999999,
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"updated_at": "2021-11-28T01:36:01.672000Z",
"spacegroup": 71
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{
"id": "mp-1093840",
"created_at": "2022-09-04T14:47:57.366261Z",
"structure_string": "Y1 In1 Hg2\n1.0\n-5.921754 6.318364 8.694315\n5.921754 -6.318364 8.694315\n5.921754 6.318364 -8.694315\nY In Hg\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Y\n0.000000 0.500000 0.500000 In\n0.000000 0.256765 0.256765 Hg\n0.000000 0.743235 0.743235 Hg\n",
"nsites": 4,
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"elements": [
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],
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"density": 0.7719427272180944,
"density_atomic": 0.0030740407842153135,
"volume": 1301.2189104774839,
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"formula_full": "Y1 In1 Hg2",
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:38:18.165000Z",
"spacegroup": 71
},
{
"id": "mp-1093548",
"created_at": "2022-09-04T14:47:59.413755Z",
"structure_string": "Sc2 Tl1 Zn1\n1.0\n-5.781821 6.267894 8.970843\n5.781821 -6.267894 8.970843\n5.781821 6.267894 -8.970843\nSc Tl Zn\n2 1 1\ndirect\n0.000000 0.247037 0.247037 Sc\n0.000000 0.752963 0.752963 Sc\n0.000000 0.500000 0.500000 Tl\n0.000000 0.000000 0.000000 Zn\n",
"nsites": 4,
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"density": 0.45931960390810167,
"density_atomic": 0.0030759584057678865,
"volume": 1300.4077013848419,
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"formula_full": "Sc2 Tl1 Zn1",
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"formula_anonymous": "ABC2",
"energy": -8.28610554,
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"energy_above_hull": null,
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"band_gap": 0.0146000000000001,
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"updated_at": "2021-11-28T01:38:26.830000Z",
"spacegroup": 71
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{
"id": "mp-1096243",
"created_at": "2022-09-04T14:45:33.413098Z",
"structure_string": "Na1 Mg1 Hg2\n1.0\n-6.031872 6.173917 8.727031\n6.031872 -6.173917 8.727031\n6.031872 6.173917 -8.727031\nNa Mg Hg\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Na\n0.000000 0.500000 0.500000 Mg\n0.000000 0.250697 0.250697 Hg\n0.000000 0.749303 0.749303 Hg\n",
"nsites": 4,
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"elements": [
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],
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"density": 0.5728589451302678,
"density_atomic": 0.0030769509820410103,
"volume": 1299.9882101945968,
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"formula_full": "Na1 Mg1 Hg2",
"formula_reduced": "NaMgHg2",
"formula_anonymous": "ABC2",
"energy": -1.55393485,
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"band_gap": 0.0,
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"total_magnetization": 0.0007895,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:03.394000Z",
"spacegroup": 71
}
]
}