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{
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"results": [
{
"id": "mp-1093876",
"created_at": "2022-09-04T14:47:57.384623Z",
"structure_string": "Ca1 Tl1 Pd2\n1.0\n-5.163044 6.050261 8.554842\n5.163044 -6.050261 8.554842\n5.163044 6.050261 -8.554842\nCa Tl Pd\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Ca\n0.000000 0.500000 0.500000 Tl\n0.000000 0.241773 0.241773 Pd\n0.000000 0.758227 0.758227 Pd\n",
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"density": 0.7103945371137032,
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"volume": 1068.9365334117497,
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{
"id": "mp-1095975",
"created_at": "2022-09-04T14:42:03.371394Z",
"structure_string": "La1 Y1 Pd2\n1.0\n-5.192434 5.972995 8.301534\n5.192434 -5.972995 8.301534\n5.192434 5.972995 -8.301534\nLa Y Pd\n1 1 2\ndirect\n0.000000 0.500000 0.500000 La\n0.000000 0.000000 0.000000 Y\n0.000000 0.266312 0.266312 Pd\n0.000000 0.733688 0.733688 Pd\n",
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"elements": [
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"chemical_system": "La-Pd-Y",
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"updated_at": "2021-11-28T01:35:46.541000Z",
"spacegroup": 71
},
{
"id": "mp-1095710",
"created_at": "2022-09-04T14:46:05.323217Z",
"structure_string": "Zr1 Sc1 Rh2\n1.0\n-4.701274 5.478418 7.753052\n4.701274 -5.478418 7.753052\n4.701274 5.478418 -7.753052\nZr Sc Rh\n1 1 2\ndirect\n0.000000 0.500000 0.500000 Zr\n0.000000 0.000000 0.000000 Sc\n0.000000 0.256298 0.256298 Rh\n0.000000 0.743702 0.743702 Rh\n",
"nsites": 4,
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"elements": [
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"Sc",
"Rh"
],
"chemical_system": "Rh-Sc-Zr",
"density": 0.7109846844970329,
"density_atomic": 0.0050079106777258095,
"volume": 798.73629092292,
"volume_molar": 120.25255935145337,
"formula_full": "Zr1 Sc1 Rh2",
"formula_reduced": "ZrScRh2",
"formula_anonymous": "ABC2",
"energy": -20.93127363,
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"energy_uncorrected": -20.93127363,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 1.0000687,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:17.728000Z",
"spacegroup": 71
},
{
"id": "mp-1098700",
"created_at": "2022-09-04T14:44:56.921265Z",
"structure_string": "K1 La1 Au2\n1.0\n-6.116086 6.201587 8.801631\n6.116086 -6.201587 8.801631\n6.116086 6.201587 -8.801631\nK La Au\n1 1 2\ndirect\n0.000000 0.000000 0.000000 K\n0.000000 0.500000 0.500000 La\n0.000000 0.262361 0.262361 Au\n0.000000 0.737639 0.737639 Au\n",
"nsites": 4,
"nelements": 3,
"elements": [
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"La",
"Au"
],
"chemical_system": "Au-K-La",
"density": 0.7112096618048956,
"density_atomic": 0.0029954385771104614,
"volume": 1335.363719545398,
"volume_molar": 201.04370712248877,
"formula_full": "K1 La1 Au2",
"formula_reduced": "KLaAu2",
"formula_anonymous": "ABC2",
"energy": -9.33241652,
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"energy_uncorrected": -9.33241652,
"band_gap": 0.0,
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"total_magnetization": 1.0557975,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:48.961000Z",
"spacegroup": 71
},
{
"id": "mp-1095873",
"created_at": "2022-09-04T14:42:42.291231Z",
"structure_string": "Li1 Zr1 Hg2\n1.0\n-5.689727 6.077672 8.424744\n5.689727 -6.077672 8.424744\n5.689727 6.077672 -8.424744\nLi Zr Hg\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Li\n0.000000 0.500000 0.500000 Zr\n0.000000 0.236461 0.236461 Hg\n0.000000 0.763539 0.763539 Hg\n",
"nsites": 4,
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"elements": [
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"Hg"
],
"chemical_system": "Hg-Li-Zr",
"density": 0.7115483427359829,
"density_atomic": 0.0034325320401579124,
"volume": 1165.32051360429,
"volume_molar": 175.44310408601325,
"formula_full": "Li1 Zr1 Hg2",
"formula_reduced": "LiZrHg2",
"formula_anonymous": "ABC2",
"energy": -5.09059324,
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"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -5.09059324,
"band_gap": 0.1902000000000003,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:05.890000Z",
"spacegroup": 71
},
{
"id": "mp-1097335",
"created_at": "2022-09-04T14:44:10.936149Z",
"structure_string": "Nb1 V2 Ru1\n1.0\n-4.385253 5.262031 7.479719\n4.385253 -5.262031 7.479719\n4.385253 5.262031 -7.479719\nNb V Ru\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Nb\n0.000000 0.254853 0.254853 V\n0.000000 0.745147 0.745147 V\n0.000000 0.500000 0.500000 Ru\n",
"nsites": 4,
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"elements": [
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"V",
"Ru"
],
"chemical_system": "Nb-Ru-V",
"density": 0.7116084718824608,
"density_atomic": 0.005793842176192793,
"volume": 690.3881532079374,
"volume_molar": 103.94036594136611,
"formula_full": "Nb1 V2 Ru1",
"formula_reduced": "NbV2Ru",
"formula_anonymous": "ABC2",
"energy": -22.5136149,
"energy_per_atom": -5.628403725,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -22.5136149,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.5445416,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:33.529000Z",
"spacegroup": 71
},
{
"id": "mp-1095842",
"created_at": "2022-09-04T14:47:13.854032Z",
"structure_string": "Mn2 Co1 Ir1\n1.0\n-4.801613 5.565784 7.878574\n4.801613 -5.565784 7.878574\n4.801613 5.565784 -7.878574\nMn Co Ir\n2 1 1\ndirect\n0.000000 0.252068 0.252068 Mn\n0.000000 0.747932 0.747932 Mn\n0.000000 0.000000 0.000000 Co\n0.000000 0.500000 0.500000 Ir\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Mn",
"Co",
"Ir"
],
"chemical_system": "Co-Ir-Mn",
"density": 0.7118144633568964,
"density_atomic": 0.004749401440197592,
"volume": 842.2113923967619,
"volume_molar": 126.79788886722234,
"formula_full": "Mn2 Co1 Ir1",
"formula_reduced": "Mn2CoIr",
"formula_anonymous": "ABC2",
"energy": -21.98437206,
"energy_per_atom": -5.496093015,
"energy_above_hull": null,
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"energy_uncorrected": -21.98437206,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 13.3333211,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:58.870000Z",
"spacegroup": 71
},
{
"id": "mp-1096355",
"created_at": "2022-09-04T14:43:33.870156Z",
"structure_string": "La2 Sn1 Hg1\n1.0\n-6.043030 6.389413 9.014085\n6.043030 -6.389413 9.014085\n6.043030 6.389413 -9.014085\nLa Sn Hg\n2 1 1\ndirect\n0.000000 0.244634 0.244634 La\n0.000000 0.755366 0.755366 La\n0.000000 0.000000 0.000000 Sn\n0.000000 0.500000 0.500000 Hg\n",
"nsites": 4,
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"elements": [
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"Sn",
"Hg"
],
"chemical_system": "Hg-La-Sn",
"density": 0.7122078792453508,
"density_atomic": 0.002873178709925346,
"volume": 1392.186286979668,
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"formula_full": "La2 Sn1 Hg1",
"formula_reduced": "La2SnHg",
"formula_anonymous": "ABC2",
"energy": -8.07945228,
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"energy_above_hull": null,
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"energy_uncorrected": -8.07945228,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 1.9998662,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:27.265000Z",
"spacegroup": 71
},
{
"id": "mp-1096090",
"created_at": "2022-09-04T14:48:26.878226Z",
"structure_string": "Na1 Tl2 Hg1\n1.0\n-6.121396 6.522159 9.227826\n6.121396 -6.522159 9.227826\n6.121396 6.522159 -9.227826\nNa Tl Hg\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Na\n0.000000 0.260110 0.260110 Tl\n0.000000 0.739890 0.739890 Tl\n0.000000 0.500000 0.500000 Hg\n",
"nsites": 4,
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"elements": [
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"Tl",
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],
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"density": 0.7125295517690775,
"density_atomic": 0.00271430561879035,
"volume": 1473.6734037277015,
"volume_molar": 221.86671678791316,
"formula_full": "Na1 Tl2 Hg1",
"formula_reduced": "NaTl2Hg",
"formula_anonymous": "ABC2",
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"is_theoretical": true,
"updated_at": "2021-11-28T01:39:39.781000Z",
"spacegroup": 71
},
{
"id": "mp-644223",
"created_at": "2022-09-04T14:44:18.933545Z",
"structure_string": "Li2 B2 H8\n1.0\n2.090002 -3.619989 0.000000\n2.090002 3.619989 0.000000\n0.000000 0.000000 6.709922\nLi B H\n2 2 8\ndirect\n0.666667 0.333333 0.505882 Li\n0.333333 0.666667 0.005882 Li\n0.666667 0.333333 0.057793 B\n0.333333 0.666667 0.557793 B\n0.666667 0.333333 0.876311 H\n0.333333 0.666667 0.376311 H\n0.825323 0.174677 0.118330 H\n0.825323 0.650646 0.118330 H\n0.349354 0.174677 0.118330 H\n0.174677 0.825323 0.618330 H\n0.174677 0.349354 0.618330 H\n0.650646 0.825323 0.618330 H\n",
"nsites": 12,
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"elements": [
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],
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"density": 0.7125420792906043,
"density_atomic": 0.11818975329494966,
"volume": 101.53164437236175,
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"formula_full": "Li2 B2 H8",
"formula_reduced": "LiBH4",
"formula_anonymous": "ABC4",
"energy": -49.15574077,
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"updated_at": "2021-11-28T01:36:31.984000Z",
"spacegroup": 186
},
{
"id": "mp-1095780",
"created_at": "2022-09-04T14:44:52.497276Z",
"structure_string": "La2 Zn1 Hg1\n1.0\n-6.060998 6.181054 8.445720\n6.060998 -6.181054 8.445720\n6.060998 6.181054 -8.445720\nLa Zn Hg\n2 1 1\ndirect\n0.000000 0.242658 0.242658 La\n0.000000 0.757342 0.757342 La\n0.000000 0.000000 0.000000 Zn\n0.000000 0.500000 0.500000 Hg\n",
"nsites": 4,
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"density": 0.7134982134475822,
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"volume": 1265.6200578443954,
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"formula_full": "La2 Zn1 Hg1",
"formula_reduced": "La2ZnHg",
"formula_anonymous": "ABC2",
"energy": -3.89932219,
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"energy_above_hull": null,
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"updated_at": "2021-11-28T01:36:39.167000Z",
"spacegroup": 71
},
{
"id": "mp-1095826",
"created_at": "2022-09-04T14:42:12.713081Z",
"structure_string": "Mn1 Cd1 Pd2\n1.0\n-5.051220 5.564640 7.867748\n5.051220 -5.564640 7.867748\n5.051220 5.564640 -7.867748\nMn Cd Pd\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Mn\n0.000000 0.500000 0.500000 Cd\n0.000000 0.236885 0.236885 Pd\n0.000000 0.763115 0.763115 Pd\n",
"nsites": 4,
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"elements": [
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"volume": 884.5935938444699,
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"formula_full": "Mn1 Cd1 Pd2",
"formula_reduced": "MnCdPd2",
"formula_anonymous": "ABC2",
"energy": -13.99920113,
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"energy_above_hull": null,
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"updated_at": "2021-11-28T01:35:40.075000Z",
"spacegroup": 71
}
]
}