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{
"id": "mp-669525",
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"structure_string": "Sb12 Pd32\n1.0\n15.182400 -3.901475 0.000000\n15.182400 3.901475 0.000000\n14.179824 0.000000 6.682766\nSb Pd\n12 32\ndirect\n0.068658 0.068658 0.068658 Sb\n0.568658 0.568658 0.568658 Sb\n0.422903 0.422903 0.422903 Sb\n0.922903 0.922903 0.922903 Sb\n0.792304 0.792304 0.792304 Sb\n0.292304 0.292304 0.292304 Sb\n0.411133 0.822846 0.203366 Sb\n0.822846 0.203366 0.411133 Sb\n0.203366 0.411133 0.822846 Sb\n0.322846 0.911133 0.703366 Sb\n0.911133 0.703366 0.322846 Sb\n0.703366 0.322846 0.911133 Sb\n0.326114 0.611259 0.054351 Pd\n0.611259 0.054351 0.326114 Pd\n0.054351 0.326114 0.611259 Pd\n0.111259 0.826114 0.554351 Pd\n0.826114 0.554351 0.111259 Pd\n0.554351 0.111259 0.826114 Pd\n0.008560 0.008560 0.008560 Pd\n0.508560 0.508560 0.508560 Pd\n0.676625 0.676625 0.676625 Pd\n0.176625 0.176625 0.176625 Pd\n0.726179 0.374997 0.015113 Pd\n0.374997 0.015113 0.726179 Pd\n0.015113 0.726179 0.374997 Pd\n0.874997 0.226179 0.515113 Pd\n0.226179 0.515113 0.874997 Pd\n0.515113 0.874997 0.226179 Pd\n0.394909 0.712967 0.086057 Pd\n0.712967 0.086057 0.394909 Pd\n0.086057 0.394909 0.712967 Pd\n0.212967 0.894909 0.586057 Pd\n0.894909 0.586057 0.212967 Pd\n0.586057 0.212967 0.894909 Pd\n0.365740 0.365740 0.365740 Pd\n0.865740 0.865740 0.865740 Pd\n0.736624 0.736624 0.736624 Pd\n0.236624 0.236624 0.236624 Pd\n0.797994 0.412808 0.095196 Pd\n0.412808 0.095196 0.797994 Pd\n0.095196 0.797994 0.412808 Pd\n0.912808 0.297994 0.595196 Pd\n0.297994 0.595196 0.912808 Pd\n0.595196 0.912808 0.297994 Pd\n",
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{
"id": "mp-1079510",
"created_at": "2022-09-04T14:43:02.796798Z",
"structure_string": "Lu4 In2 Ni4\n1.0\n7.303276 0.000000 0.000000\n0.000000 7.303276 0.000000\n0.000000 0.000000 3.550803\nLu In Ni\n4 2 4\ndirect\n0.672463 0.172463 0.500000 Lu\n0.327537 0.827537 0.500000 Lu\n0.172463 0.327537 0.500000 Lu\n0.827537 0.672463 0.500000 Lu\n0.500000 0.500000 0.000000 In\n0.000000 0.000000 0.000000 In\n0.120890 0.620890 0.000000 Ni\n0.879110 0.379110 0.000000 Ni\n0.620890 0.879110 0.000000 Ni\n0.379110 0.120890 0.000000 Ni\n",
"nsites": 10,
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"density": 10.208069878902103,
"density_atomic": 0.052800495105212765,
"volume": 189.39216346501158,
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"formula_full": "Lu4 In2 Ni4",
"formula_reduced": "Lu2InNi2",
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"energy": -52.10038872,
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"updated_at": "2021-11-28T01:35:57.180000Z",
"spacegroup": 127
},
{
"id": "mp-1186548",
"created_at": "2022-09-04T14:42:26.647458Z",
"structure_string": "Pm2 Bi6\n1.0\n3.416758 -5.917999 0.000000\n3.416758 5.917999 0.000000\n0.000000 0.000000 6.209886\nPm Bi\n2 6\ndirect\n0.333333 0.666667 0.750000 Pm\n0.666667 0.333333 0.250000 Pm\n0.172991 0.345982 0.250000 Bi\n0.654018 0.827009 0.250000 Bi\n0.172991 0.827009 0.250000 Bi\n0.827009 0.654018 0.750000 Bi\n0.345982 0.172991 0.750000 Bi\n0.827009 0.172991 0.750000 Bi\n",
"nsites": 8,
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"elements": [
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"volume": 251.13239046188826,
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"formula_full": "Pm2 Bi6",
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{
"id": "mp-864979",
"created_at": "2022-09-04T14:45:00.449856Z",
"structure_string": "Gd8 Re4 C8\n1.0\n5.193500 0.000000 0.000000\n0.000000 6.606528 0.000000\n0.000000 0.000000 9.950225\nGd Re C\n8 4 8\ndirect\n0.250000 0.470513 0.284229 Gd\n0.750000 0.029487 0.784229 Gd\n0.250000 0.970513 0.215771 Gd\n0.750000 0.529487 0.715771 Gd\n0.250000 0.816427 0.553597 Gd\n0.750000 0.683573 0.053597 Gd\n0.250000 0.316427 0.946403 Gd\n0.750000 0.183573 0.446403 Gd\n0.250000 0.276062 0.636337 Re\n0.750000 0.223938 0.136337 Re\n0.250000 0.776062 0.863663 Re\n0.750000 0.723938 0.363663 Re\n0.250000 0.041507 0.758703 C\n0.750000 0.458493 0.258703 C\n0.250000 0.541507 0.741297 C\n0.750000 0.958493 0.241297 C\n0.250000 0.679512 0.047025 C\n0.750000 0.820488 0.547025 C\n0.250000 0.179512 0.452975 C\n0.750000 0.320488 0.952975 C\n",
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"updated_at": "2021-11-28T01:36:48.561000Z",
"spacegroup": 62
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{
"id": "mp-582142",
"created_at": "2022-09-04T14:39:44.392239Z",
"structure_string": "Ce6 Bi8 Pd6\n1.0\n-5.041454 5.041454 5.041454\n5.041454 -5.041454 5.041454\n5.041454 5.041454 -5.041454\nCe Bi Pd\n6 8 6\ndirect\n0.625000 0.375000 0.250000 Ce\n0.250000 0.625000 0.375000 Ce\n0.750000 0.875000 0.125000 Ce\n0.875000 0.125000 0.750000 Ce\n0.375000 0.250000 0.625000 Ce\n0.125000 0.750000 0.875000 Ce\n0.500000 0.000000 0.829846 Bi\n0.170154 0.170154 0.170154 Bi\n0.000000 0.829846 0.500000 Bi\n0.500000 0.000000 0.329846 Bi\n0.329846 0.500000 0.000000 Bi\n0.829846 0.500000 0.000000 Bi\n0.670154 0.670154 0.670154 Bi\n0.000000 0.329846 0.500000 Bi\n0.875000 0.250000 0.125000 Pd\n0.250000 0.125000 0.875000 Pd\n0.125000 0.875000 0.250000 Pd\n0.625000 0.750000 0.375000 Pd\n0.750000 0.375000 0.625000 Pd\n0.375000 0.625000 0.750000 Pd\n",
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"elements": [
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"density": 10.208883361876612,
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"formula_full": "Ce6 Bi8 Pd6",
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{
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"created_at": "2022-09-04T14:41:13.151905Z",
"structure_string": "Gd2 Pd1 Ru1\n1.0\n0.000000 3.488375 3.488375\n3.488375 0.000000 3.488375\n3.488375 3.488375 0.000000\nGd Pd Ru\n2 1 1\ndirect\n0.750000 0.750000 0.750000 Gd\n0.250000 0.250000 0.250000 Gd\n0.000000 0.000000 0.000000 Pd\n0.500000 0.500000 0.500000 Ru\n",
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{
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"structure_string": "Eu1 Os1 O3\n1.0\n3.988748 0.000000 0.000000\n0.000000 3.988748 0.000000\n0.000000 0.000000 3.988748\nEu Os O\n1 1 3\ndirect\n0.500000 0.500000 0.500000 Eu\n0.000000 0.000000 0.000000 Os\n0.000000 0.000000 0.500000 O\n0.000000 0.500000 0.000000 O\n0.500000 0.000000 0.000000 O\n",
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{
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{
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"structure_string": "Sb1 Pd6 S1\n1.0\n7.367755 -2.264890 0.000000\n7.367755 2.264890 0.000000\n6.671514 0.000000 3.860625\nSb Pd S\n1 6 1\ndirect\n0.500000 0.500000 0.500000 Sb\n0.629500 0.629500 0.629500 Pd\n0.118741 0.118741 0.118741 Pd\n0.881259 0.881259 0.881259 Pd\n0.370500 0.370500 0.370500 Pd\n0.246243 0.246243 0.246243 Pd\n0.753757 0.753757 0.753757 Pd\n0.000000 0.000000 0.000000 S\n",
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{
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{
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{
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"formula_full": "Bi1 Sb1 Pd2",
"formula_reduced": "BiSbPd2",
"formula_anonymous": "ABC2",
"energy": -19.86765099,
"energy_per_atom": -4.9669127475,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -19.86765099,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002803,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:08.656000Z",
"spacegroup": 187
}
]
}