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{
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{
"id": "mp-631343",
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{
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{
"id": "mp-5934",
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"structure_string": "Yb1 Cu2 Si2\n1.0\n-2.018301 2.018301 4.901601\n2.018301 -2.018301 4.901601\n2.018301 2.018301 -4.901601\nYb Cu Si\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Yb\n0.750000 0.250000 0.500000 Cu\n0.250000 0.750000 0.500000 Cu\n0.619240 0.619240 0.000000 Si\n0.380760 0.380760 0.000000 Si\n",
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},
{
"id": "mp-1212950",
"created_at": "2022-09-04T14:46:39.120459Z",
"structure_string": "Ga4 P6 H16 N6 O24\n1.0\n6.373831 5.241793 -2.486430\n6.373831 -5.241793 -2.486430\n0.018729 0.000000 -9.155208\nGa P H N O\n4 6 16 6 24\ndirect\n0.245736 0.090071 0.917699 Ga\n0.754264 0.909929 0.082301 Ga\n0.909929 0.754264 0.582301 Ga\n0.090071 0.245736 0.417699 Ga\n0.579519 0.836446 0.838190 P\n0.420481 0.163554 0.161810 P\n0.163554 0.420481 0.661810 P\n0.836446 0.579519 0.338190 P\n0.007749 0.992251 0.750000 P\n0.992251 0.007749 0.250000 P\n0.541524 0.771744 0.525243 H\n0.458476 0.228256 0.474757 H\n0.228256 0.458476 0.974757 H\n0.771744 0.541524 0.025243 H\n0.389114 0.897461 0.438826 H\n0.610886 0.102539 0.561174 H\n0.102539 0.610886 0.061174 H\n0.897461 0.389114 0.938826 H\n0.365111 0.866369 0.632889 H\n0.634889 0.133631 0.367111 H\n0.133631 0.634889 0.867111 H\n0.866369 0.365111 0.132889 H\n0.361011 0.708496 0.561597 H\n0.638989 0.291504 0.438403 H\n0.291504 0.638989 0.938403 H\n0.708496 0.361011 0.061597 H\n0.627040 0.372960 0.750000 N\n0.372960 0.627040 0.250000 N\n0.414817 0.811688 0.538416 N\n0.585183 0.188312 0.461584 N\n0.188312 0.585183 0.961584 N\n0.811688 0.414817 0.038416 N\n0.175752 0.982248 0.785840 O\n0.824248 0.017752 0.214160 O\n0.017752 0.824248 0.714160 O\n0.982248 0.175752 0.285840 O\n0.864254 0.028170 0.891650 O\n0.135746 0.971830 0.108350 O\n0.971830 0.135746 0.608350 O\n0.028170 0.864254 0.391650 O\n0.466509 0.010264 0.833454 O\n0.533491 0.989736 0.166546 O\n0.989736 0.533491 0.666546 O\n0.010264 0.466509 0.333454 O\n0.699422 0.865450 0.671179 O\n0.300578 0.134550 0.328821 O\n0.134550 0.300578 0.828821 O\n0.865450 0.699422 0.171179 O\n0.484958 0.700634 0.861883 O\n0.515042 0.299366 0.138117 O\n0.299366 0.515042 0.638117 O\n0.700634 0.484958 0.361883 O\n0.679840 0.784143 0.965542 O\n0.320160 0.215857 0.034458 O\n0.215857 0.320160 0.534458 O\n0.784143 0.679840 0.465542 O\n",
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"density_atomic": 0.09161279343433275,
"volume": 611.2683381949303,
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"formula_full": "Ga4 P6 H16 N6 O24",
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"spacegroup": 15
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{
"id": "mp-865365",
"created_at": "2022-09-04T14:46:27.677471Z",
"structure_string": "Tm2 Ni1 Ir1\n1.0\n0.000000 3.354262 3.354262\n3.354262 0.000000 3.354262\n3.354262 3.354262 0.000000\nTm Ni Ir\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Tm\n0.750000 0.750000 0.750000 Tm\n0.000000 0.000000 0.000000 Ni\n0.500000 0.500000 0.500000 Ir\n",
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"density": 12.953297322187494,
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"spacegroup": 225
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{
"id": "mp-1215435",
"created_at": "2022-09-04T14:46:27.667894Z",
"structure_string": "Zr2 B1 N1\n1.0\n5.621514 -1.675666 0.000000\n5.621514 1.675666 0.000000\n5.122030 0.000000 2.859035\nZr B N\n2 1 1\ndirect\n0.252383 0.252383 0.252383 Zr\n0.747617 0.747617 0.747617 Zr\n0.500000 0.500000 0.500000 B\n0.000000 0.000000 0.000000 N\n",
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{
"id": "mp-1209754",
"created_at": "2022-09-04T14:46:39.384029Z",
"structure_string": "Rb2 Mg2 Cl6 O12\n1.0\n1.000313 6.099903 0.011286\n-5.951673 -1.237587 0.021810\n0.221732 -0.026973 13.175675\nRb Mg Cl O\n2 2 6 12\ndirect\n0.436217 0.276772 0.403545 Rb\n0.457189 0.223478 0.891431 Rb\n0.065777 0.914189 0.658134 Mg\n0.100101 0.882143 0.136857 Mg\n0.109852 0.550648 0.822950 Cl\n0.089388 0.606562 0.346392 Cl\n0.597058 0.415653 0.155465 Cl\n0.776128 0.915558 0.451941 Cl\n0.608922 0.433181 0.647193 Cl\n0.864593 0.961790 0.884204 Cl\n0.244702 0.795477 0.759536 O\n0.765399 0.705423 0.172997 O\n0.830482 0.969003 0.756811 O\n0.203371 0.853882 0.281267 O\n0.143173 0.542364 0.097406 O\n0.994844 0.050784 0.517888 O\n0.006317 0.346374 0.128450 O\n0.546029 0.892110 0.502365 O\n0.979886 0.947515 0.999998 O\n0.336215 0.223597 0.672648 O\n0.406087 0.138732 0.115507 O\n0.866970 0.592465 0.596314 O\n",
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{
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"structure_string": "Mg14 Mn1 C1\n1.0\n3.921322 -4.893940 0.000000\n3.921322 4.893940 0.000000\n0.000000 0.000000 8.876465\nMg Mn C\n14 1 1\ndirect\n0.621760 0.378240 0.500000 Mg\n0.164733 0.835267 0.500000 Mg\n0.588755 0.878824 0.000000 Mg\n0.679342 0.884515 0.500000 Mg\n0.121176 0.411245 0.000000 Mg\n0.115485 0.320658 0.500000 Mg\n0.924691 0.701291 0.182234 Mg\n0.924691 0.701291 0.817766 Mg\n0.298709 0.075309 0.182234 Mg\n0.298709 0.075309 0.817766 Mg\n0.814502 0.185498 0.232339 Mg\n0.814502 0.185498 0.767661 Mg\n0.400832 0.599168 0.245163 Mg\n0.400832 0.599168 0.754837 Mg\n0.608586 0.391414 0.000000 Mn\n0.222698 0.777302 0.000000 C\n",
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{
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"updated_at": "2021-11-28T01:37:43.950000Z",
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{
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"structure_string": "Sc4 Te6\n1.0\n6.226681 3.614664 0.000000\n-6.226681 3.614664 0.000000\n0.000000 2.364977 6.717012\nSc Te\n4 6\ndirect\n0.915023 0.084977 0.750000 Sc\n0.084977 0.915023 0.250000 Sc\n0.750725 0.249275 0.250000 Sc\n0.249275 0.750725 0.750000 Sc\n0.164237 0.331857 0.999704 Te\n0.835763 0.668143 0.000296 Te\n0.668143 0.835763 0.500296 Te\n0.500000 0.000000 0.000000 Te\n0.331857 0.164237 0.499704 Te\n0.000000 0.500000 0.500000 Te\n",
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"formula_full": "Sc4 Te6",
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{
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"structure_string": "Li2 Sn1 Pd1\n1.0\n0.000000 3.193853 3.193853\n3.193853 0.000000 3.193853\n3.193853 3.193853 0.000000\nLi Sn Pd\n2 1 1\ndirect\n0.500000 0.500000 0.500000 Li\n0.750000 0.750000 0.750000 Li\n0.000000 0.000000 0.000000 Sn\n0.250000 0.250000 0.250000 Pd\n",
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{
"id": "mp-1189562",
"created_at": "2022-09-04T14:46:27.684717Z",
"structure_string": "Lu12 Ir4\n1.0\n0.000000 0.000000 6.235124\n7.161365 0.000000 0.000000\n0.000000 9.030864 0.000000\nLu Ir\n12 4\ndirect\n0.328974 0.676705 0.062208 Lu\n0.171026 0.176705 0.437792 Lu\n0.671026 0.323295 0.562208 Lu\n0.828974 0.823295 0.937792 Lu\n0.671026 0.323295 0.937792 Lu\n0.828974 0.823295 0.562208 Lu\n0.328974 0.676705 0.437792 Lu\n0.171026 0.176705 0.062208 Lu\n0.867671 0.534986 0.250000 Lu\n0.632329 0.034986 0.250000 Lu\n0.132329 0.465014 0.750000 Lu\n0.367671 0.965014 0.750000 Lu\n0.045456 0.882493 0.250000 Ir\n0.454544 0.382493 0.250000 Ir\n0.954544 0.117507 0.750000 Ir\n0.545456 0.617507 0.750000 Ir\n",
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"formula_full": "Lu12 Ir4",
"formula_reduced": "Lu3Ir",
"formula_anonymous": "AB3",
"energy": -100.11218184,
"energy_per_atom": -6.257011365,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -100.11218184,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.006294,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:35.806000Z",
"spacegroup": 62
}
]
}