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{
"id": "mp-1033173",
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{
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"structure_string": "Ba1 Sr1 In1 Bi1 O6\n1.0\n0.000000 -4.264702 -4.264702\n4.264702 -0.000000 -4.264702\n4.264702 -4.264702 0.000000\nBa Sr In Bi O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Ba\n0.250000 0.250000 0.250000 Sr\n0.500000 0.500000 0.500000 In\n-0.000000 0.000000 0.000000 Bi\n0.751848 0.248152 0.248152 O\n0.248152 0.751848 0.751848 O\n0.751848 0.248152 0.751848 O\n0.248152 0.751848 0.248152 O\n0.751848 0.751848 0.248152 O\n0.248152 0.248152 0.751848 O\n",
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{
"id": "mp-1080787",
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{
"id": "mp-1235661",
"created_at": "2022-09-04T14:41:10.337333Z",
"structure_string": "Li1 Fe8 O8 F8\n1.0\n9.673218 0.086278 -0.020689\n0.090249 9.615312 -0.023093\n-0.006676 -0.007446 3.085268\nLi Fe O F\n1 8 8 8\ndirect\n0.988809 0.748581 0.125595 Li\n0.027174 0.013551 0.984194 Fe\n0.999847 0.488568 0.992159 Fe\n0.232146 0.257066 0.494002 Fe\n0.237882 0.741519 0.511901 Fe\n0.517334 0.491112 0.003128 Fe\n0.503886 0.005342 0.001586 Fe\n0.756601 0.274618 0.494762 Fe\n0.736577 0.720849 0.518831 Fe\n0.098088 0.403459 0.494290 O\n0.086145 0.895847 0.486020 O\n0.160287 0.153569 0.991425 O\n0.157490 0.654264 0.008035 O\n0.589432 0.392716 0.501964 O\n0.642908 0.646395 0.014025 O\n0.847615 0.348716 0.996448 O\n0.909393 0.613274 0.507513 O\n0.345942 0.353882 0.998214 F\n0.347300 0.849216 0.005048 F\n0.402724 0.114622 0.499345 F\n0.401612 0.596705 0.507058 F\n0.601422 0.894336 0.503750 F\n0.664843 0.149362 0.995077 F\n0.832196 0.851148 0.002287 F\n0.905405 0.098224 0.488340 F\n",
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"volume": 286.9369024431426,
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"spacegroup": 1
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{
"id": "mp-1077383",
"created_at": "2022-09-04T14:41:10.343297Z",
"structure_string": "Cs2 Au2 S2\n1.0\n3.566568 -4.333041 0.000000\n3.566568 4.333041 0.000000\n0.000000 0.000000 7.005072\nCs Au S\n2 2 2\ndirect\n0.630084 0.369916 0.750000 Cs\n0.369916 0.630084 0.250000 Cs\n0.000000 0.000000 0.000000 Au\n0.000000 0.000000 0.500000 Au\n0.178905 0.821095 0.750000 S\n0.821095 0.178905 0.250000 S\n",
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{
"id": "mp-1120793",
"created_at": "2022-09-04T14:41:10.344345Z",
"structure_string": "Li4 Mn4 O12\n1.0\n5.021823 0.000000 0.000000\n0.000000 5.154043 0.000000\n0.000000 0.000000 7.076345\nLi Mn O\n4 4 12\ndirect\n0.999799 0.054606 0.249999 Li\n0.499799 0.445394 0.750000 Li\n0.500201 0.554607 0.249999 Li\n0.000201 0.945395 0.750000 Li\n0.500000 0.000000 0.000000 Mn\n0.000000 0.499999 0.000000 Mn\n0.000000 0.499999 0.500000 Mn\n0.500000 0.000000 0.500000 Mn\n0.871402 0.552667 0.750000 O\n0.371402 0.947335 0.249999 O\n0.628598 0.052666 0.750000 O\n0.128598 0.447334 0.249999 O\n0.676914 0.316757 0.430743 O\n0.176914 0.183244 0.569258 O\n0.823086 0.816756 0.069258 O\n0.323086 0.683243 0.930742 O\n0.676914 0.316757 0.069258 O\n0.176914 0.183244 0.930742 O\n0.323086 0.683243 0.569258 O\n0.823086 0.816756 0.430743 O\n",
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"formula_full": "Li4 Mn4 O12",
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{
"id": "mp-1201076",
"created_at": "2022-09-04T14:41:10.348740Z",
"structure_string": "Y4 Ga21 Ni10\n1.0\n2.039531 10.435773 0.000000\n-2.039531 10.435773 0.000000\n0.000000 8.616784 12.892402\nY Ga Ni\n4 21 10\ndirect\n0.879874 0.879874 0.333906 Y\n0.120126 0.120126 0.666094 Y\n0.230056 0.230056 0.175281 Y\n0.769944 0.769944 0.824719 Y\n0.460925 0.460925 0.367526 Ga\n0.539075 0.539075 0.632474 Ga\n0.798479 0.798479 0.003412 Ga\n0.201521 0.201521 0.996588 Ga\n0.702579 0.702579 0.496750 Ga\n0.297421 0.297421 0.503250 Ga\n0.883615 0.883615 0.551784 Ga\n0.116385 0.116385 0.448216 Ga\n0.613895 0.613895 0.297434 Ga\n0.386105 0.386105 0.702566 Ga\n0.752781 0.752781 0.294161 Ga\n0.247219 0.247219 0.705839 Ga\n0.601817 0.601817 0.003032 Ga\n0.398183 0.398183 0.996968 Ga\n0.993879 0.993879 0.090334 Ga\n0.006121 0.006121 0.909666 Ga\n0.935286 0.935286 0.795886 Ga\n0.064714 0.064714 0.204114 Ga\n0.500000 0.500000 0.500000 Ga\n0.372821 0.372821 0.195598 Ga\n0.627179 0.627179 0.804402 Ga\n0.498611 0.498611 0.184456 Ni\n0.501389 0.501389 0.815544 Ni\n0.866672 0.866672 0.105219 Ni\n0.133328 0.133328 0.894781 Ni\n0.750894 0.750894 0.614280 Ni\n0.249106 0.249106 0.385720 Ni\n0.652687 0.652687 0.113483 Ni\n0.347313 0.347313 0.886517 Ni\n0.975641 0.975641 0.606652 Ni\n0.024359 0.024359 0.393348 Ni\n",
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{
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"created_at": "2022-09-04T14:41:10.351600Z",
"structure_string": "Ba1 La1 Mn2 O6\n1.0\n3.964696 0.000000 0.000000\n0.000000 3.964696 0.000000\n0.000000 0.000000 7.931052\nBa La Mn O\n1 1 2 6\ndirect\n0.000000 0.000000 0.000000 Ba\n0.000000 0.000000 0.500000 La\n0.500001 0.500001 0.747851 Mn\n0.500001 0.500001 0.252149 Mn\n0.000000 0.500001 0.728270 O\n0.500001 0.000000 0.728270 O\n0.000000 0.500001 0.271731 O\n0.500001 0.000000 0.271731 O\n0.500001 0.500001 0.000000 O\n0.500001 0.500001 0.500000 O\n",
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{
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"structure_string": "Mg8 Si6\n1.0\n5.349131 0.000000 0.000000\n-1.312432 6.601972 0.000000\n-2.443539 -1.698031 7.937650\nMg Si\n8 6\ndirect\n0.299927 0.205129 0.392677 Mg\n0.216062 0.558084 0.689268 Mg\n0.059572 0.755618 0.026619 Mg\n0.670364 0.900944 0.267988 Mg\n0.329636 0.099056 0.732012 Mg\n0.783938 0.441916 0.310732 Mg\n0.940428 0.244382 0.973381 Mg\n0.700073 0.794871 0.607323 Mg\n0.144725 0.810542 0.436991 Si\n0.855275 0.189458 0.563009 Si\n0.575218 0.859435 0.932883 Si\n0.290266 0.557766 0.274409 Si\n0.709734 0.442234 0.725591 Si\n0.424782 0.140565 0.067117 Si\n",
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{
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"structure_string": "Re3 O8\n1.0\n2.786638 4.853209 0.000000\n-2.786638 4.853209 0.000000\n0.000000 0.301373 4.741412\nRe O\n3 8\ndirect\n0.000000 0.000000 0.000000 Re\n0.500000 0.000000 0.500000 Re\n0.000000 0.500000 0.500000 Re\n0.153720 0.153720 0.261551 O\n0.130425 0.672112 0.228648 O\n0.655826 0.655826 0.293413 O\n0.672112 0.130425 0.228648 O\n0.327888 0.869575 0.771352 O\n0.344174 0.344174 0.706587 O\n0.869575 0.327888 0.771352 O\n0.846280 0.846280 0.738449 O\n",
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{
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"structure_string": "Ba2 Br2 F2\n1.0\n4.577164 0.000000 0.000000\n0.000000 4.577164 0.000000\n0.000000 0.000000 7.568592\nBa Br F\n2 2 2\ndirect\n0.000000 0.500000 0.807432 Ba\n0.500000 0.000000 0.192568 Ba\n0.500000 0.000000 0.649149 Br\n0.000000 0.500000 0.350851 Br\n0.500000 0.500000 0.000000 F\n0.000000 0.000000 0.000000 F\n",
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{
"id": "mp-1102456",
"created_at": "2022-09-04T14:41:10.377489Z",
"structure_string": "Pu4 Sb8\n1.0\n3.113563 -3.117391 0.000000\n3.113563 3.117391 0.000000\n0.000000 0.000000 17.150590\nPu Sb\n4 8\ndirect\n0.641247 0.358753 0.893087 Pu\n0.358753 0.641247 0.106913 Pu\n0.858753 0.141247 0.393087 Pu\n0.141247 0.858753 0.606913 Pu\n0.640795 0.359205 0.570040 Sb\n0.359205 0.640795 0.429960 Sb\n0.859205 0.140795 0.070040 Sb\n0.140795 0.859205 0.929960 Sb\n0.626441 0.873559 0.750000 Sb\n0.873559 0.626441 0.250000 Sb\n0.373559 0.126441 0.250000 Sb\n0.126441 0.373559 0.750000 Sb\n",
"nsites": 12,
"nelements": 2,
"elements": [
"Pu",
"Sb"
],
"chemical_system": "Pu-Sb",
"density": 9.726207490814387,
"density_atomic": 0.0360431924377823,
"volume": 332.9338826108254,
"volume_molar": 16.708122540464224,
"formula_full": "Pu4 Sb8",
"formula_reduced": "PuSb2",
"formula_anonymous": "AB2",
"energy": -97.64356747,
"energy_per_atom": -8.136963955833332,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -96.10756747,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 20.3331071,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:10.800000Z",
"spacegroup": 64
}
]
}