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{
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{
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{
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{
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"structure_string": "Pm1 Pr1 Ir2\n1.0\n0.000000 3.552201 3.552201\n3.552201 0.000000 3.552201\n3.552201 3.552201 0.000000\nPm Pr Ir\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Pm\n0.000000 0.000000 0.000000 Pr\n0.250000 0.250000 0.250000 Ir\n0.750000 0.750000 0.750000 Ir\n",
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{
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"created_at": "2022-09-04T14:42:58.994445Z",
"structure_string": "Ca4 Cu2 Ir2 O12\n1.0\n4.680233 4.511278 0.000000\n-4.680233 4.511278 0.000000\n0.000000 0.261620 6.481726\nCa Cu Ir O\n4 2 2 12\ndirect\n0.600687 0.399313 0.000000 Ca\n0.405749 0.594251 0.500000 Ca\n0.740133 0.888953 0.125385 Ca\n0.111047 0.259867 0.874615 Ca\n0.836382 0.163618 0.500000 Cu\n0.186653 0.813347 0.000000 Cu\n0.497519 0.999706 0.737975 Ir\n0.000294 0.502481 0.262025 Ir\n0.881446 0.210538 0.205129 O\n0.789462 0.118554 0.794871 O\n0.106885 0.787540 0.286753 O\n0.212460 0.893115 0.713247 O\n0.027183 0.386098 0.542764 O\n0.613902 0.972817 0.457236 O\n0.971020 0.608402 0.967972 O\n0.391598 0.028980 0.032028 O\n0.708645 0.573194 0.300608 O\n0.426806 0.291355 0.699392 O\n0.277331 0.434869 0.178423 O\n0.565131 0.722669 0.821577 O\n",
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{
"id": "mp-30272",
"created_at": "2022-09-04T14:42:57.780363Z",
"structure_string": "U4 Al38 Co12\n1.0\n6.003389 8.753357 0.000000\n-6.003389 8.753357 0.000000\n0.000000 1.966456 7.918030\nU Al Co\n4 38 12\ndirect\n0.281146 0.281146 0.745507 U\n0.718854 0.718854 0.254493 U\n0.281489 0.281489 0.223691 U\n0.718511 0.718511 0.776309 U\n0.200643 0.853221 0.637155 Al\n0.533760 0.185811 0.945856 Al\n0.329485 0.566289 0.154968 Al\n0.814263 0.484461 0.551409 Al\n0.001897 0.502872 0.760556 Al\n0.497128 0.998103 0.239444 Al\n0.167574 0.832426 0.000000 Al\n0.909797 0.909797 0.185663 Al\n0.090203 0.090203 0.814337 Al\n0.917591 0.917591 0.644832 Al\n0.566289 0.329485 0.154968 Al\n0.814189 0.466240 0.054144 Al\n0.082409 0.082409 0.355168 Al\n0.832426 0.167574 0.000000 Al\n0.433711 0.670515 0.845032 Al\n0.700412 0.931039 0.466929 Al\n0.068961 0.299588 0.533071 Al\n0.799357 0.146779 0.362845 Al\n0.278871 0.054338 0.046286 Al\n0.945662 0.721129 0.953714 Al\n0.185811 0.533760 0.945856 Al\n0.853221 0.200643 0.637155 Al\n0.299588 0.068961 0.533071 Al\n0.327821 0.563284 0.648236 Al\n0.054338 0.278871 0.046286 Al\n0.185737 0.515539 0.448591 Al\n0.931039 0.700412 0.466929 Al\n0.563284 0.327821 0.648236 Al\n0.670515 0.433711 0.845032 Al\n0.672179 0.436716 0.351764 Al\n0.721129 0.945662 0.953714 Al\n0.146779 0.799357 0.362845 Al\n0.466240 0.814189 0.054144 Al\n0.515539 0.185737 0.448591 Al\n0.484461 0.814263 0.551409 Al\n0.502872 0.001897 0.760556 Al\n0.436716 0.672179 0.351764 Al\n0.998103 0.497128 0.239444 Al\n0.320409 0.921856 0.811057 Co\n0.081557 0.686647 0.670081 Co\n0.564063 0.564063 0.092500 Co\n0.921856 0.320409 0.811057 Co\n0.313353 0.918443 0.329919 Co\n0.435937 0.435937 0.907500 Co\n0.439047 0.439047 0.405132 Co\n0.918443 0.313353 0.329919 Co\n0.679591 0.078144 0.188943 Co\n0.686647 0.081557 0.670081 Co\n0.560953 0.560953 0.594868 Co\n0.078144 0.679591 0.188943 Co\n",
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{
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{
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{
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{
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"energy_uncorrected": -119.13701765,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.000674,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:01.331000Z",
"spacegroup": 26
},
{
"id": "mp-1093590",
"created_at": "2022-09-04T14:43:01.559011Z",
"structure_string": "Ta2 Os1 Pd1\n1.0\n-4.840032 5.368443 7.629767\n4.840032 -5.368443 7.629767\n4.840032 5.368443 -7.629767\nTa Os Pd\n2 1 1\ndirect\n0.000000 0.262690 0.262690 Ta\n0.000000 0.737310 0.737310 Ta\n0.000000 0.500000 0.500000 Os\n0.000000 0.000000 0.000000 Pd\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Ta",
"Os",
"Pd"
],
"chemical_system": "Os-Pd-Ta",
"density": 1.3790093449279224,
"density_atomic": 0.005044198226942486,
"volume": 792.9902474163032,
"volume_molar": 119.3874722812051,
"formula_full": "Ta2 Os1 Pd1",
"formula_reduced": "Ta2OsPd",
"formula_anonymous": "ABC2",
"energy": -24.30618877,
"energy_per_atom": -6.0765471925,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -24.30618877,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.4789809,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:01.450000Z",
"spacegroup": 71
}
]
}