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{
"id": "mp-541885",
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{
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{
"id": "mp-14445",
"created_at": "2022-09-04T14:42:43.002016Z",
"structure_string": "Ca2 B4 Ir4\n1.0\n0.000000 4.653369 5.388988\n2.979675 0.000000 5.388988\n2.979675 4.653369 0.000000\nCa B Ir\n2 4 4\ndirect\n0.000000 0.000000 0.000000 Ca\n0.250000 0.250000 0.250000 Ca\n0.322601 0.677399 0.322601 B\n0.572601 0.927399 0.572601 B\n0.677399 0.322601 0.677399 B\n0.927399 0.572601 0.927399 B\n0.629824 0.629824 0.370176 Ir\n0.879824 0.879824 0.620176 Ir\n0.620176 0.620176 0.879824 Ir\n0.370176 0.370176 0.629824 Ir\n",
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"volume": 149.44232019810374,
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"formula_full": "Ca2 B4 Ir4",
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{
"id": "mp-1105485",
"created_at": "2022-09-04T14:42:43.005669Z",
"structure_string": "Ca4 Cr4 O10\n1.0\n-5.440028 0.000000 0.000000\n0.000000 0.000000 -5.630514\n2.720014 -7.538508 2.815257\nCa Cr O\n4 4 10\ndirect\n0.888336 0.417907 0.791481 Ca\n0.096855 0.582093 0.208519 Ca\n0.596855 0.126426 0.208519 Ca\n0.388336 0.873574 0.791481 Ca\n0.483831 0.500000 0.000000 Cr\n0.983831 0.000000 0.000000 Cr\n0.282367 0.183441 0.500000 Cr\n0.782367 0.816559 0.500000 Cr\n0.254541 0.770759 0.031366 O\n0.223175 0.229241 0.968634 O\n0.723175 0.239394 0.968634 O\n0.754541 0.760606 0.031366 O\n0.328751 0.426638 0.728339 O\n0.600413 0.573362 0.271661 O\n0.100413 0.198299 0.271661 O\n0.828751 0.801701 0.728339 O\n0.639731 0.133555 0.500000 O\n0.139731 0.866445 0.500000 O\n",
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"volume": 230.90565957102461,
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"formula_full": "Ca4 Cr4 O10",
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{
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"structure_string": "Li4 V3 Co3 Sn2 O16\n1.0\n5.960326 0.000000 0.000000\n2.967937 5.179845 0.000000\n0.133203 0.092496 9.720092\nLi V Co Sn O\n4 3 3 2 16\ndirect\n0.336827 0.329101 0.897357 Li\n0.995366 0.002309 0.995548 Li\n0.996983 0.997974 0.492967 Li\n0.677571 0.667482 0.392316 Li\n0.827079 0.824096 0.720298 V\n0.657316 0.166246 0.218305 V\n0.818168 0.340354 0.712682 V\n0.172871 0.656134 0.214880 Co\n0.177108 0.164873 0.210270 Co\n0.339418 0.830723 0.710389 Co\n0.319565 0.347113 0.493017 Sn\n0.660350 0.666151 0.995299 Sn\n0.155796 0.683396 0.598857 O\n0.041422 0.491050 0.334173 O\n0.380746 0.307790 0.099918 O\n0.970027 0.019136 0.305941 O\n0.975882 0.999494 0.806813 O\n0.137793 0.180291 0.601524 O\n0.483053 0.484741 0.331287 O\n0.504887 0.039114 0.344527 O\n0.312634 0.832967 0.098559 O\n0.668782 0.170650 0.601502 O\n0.524466 0.961495 0.842755 O\n0.539494 0.493887 0.833749 O\n0.697694 0.666503 0.602839 O\n0.838144 0.837659 0.108659 O\n0.966971 0.515888 0.840667 O\n0.823585 0.323678 0.102740 O\n",
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"density": 4.70780701247756,
"density_atomic": 0.09330413209138108,
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"formula_full": "Li4 V3 Co3 Sn2 O16",
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"energy": -201.69320646,
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"spacegroup": 1
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{
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"created_at": "2022-09-04T14:42:43.106296Z",
"structure_string": "Tb1 Bi1\n1.0\n0.000000 3.176811 3.176811\n3.176811 0.000000 3.176811\n3.176811 3.176811 0.000000\nTb Bi\n1 1\ndirect\n0.000000 0.000000 0.000000 Tb\n0.500000 0.500000 0.500000 Bi\n",
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{
"id": "mp-505274",
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"structure_string": "Na8 S4 O16\n1.0\n5.341199 0.000000 0.000000\n0.000000 7.065872 0.000000\n0.000000 0.000000 9.666440\nNa S O\n8 4 16\ndirect\n0.000000 0.000000 0.500000 Na\n0.500000 0.000000 0.000000 Na\n0.000000 0.500000 0.500000 Na\n0.500000 0.500000 0.000000 Na\n0.022355 0.750000 0.149406 Na\n0.522355 0.250000 0.350594 Na\n0.977645 0.250000 0.850594 Na\n0.477645 0.750000 0.649406 Na\n0.982699 0.750000 0.822767 S\n0.482699 0.250000 0.677233 S\n0.017301 0.250000 0.177233 S\n0.517301 0.750000 0.322767 S\n0.960581 0.750000 0.667837 O\n0.460581 0.250000 0.832163 O\n0.039419 0.250000 0.332163 O\n0.539419 0.750000 0.167837 O\n0.252602 0.750000 0.865023 O\n0.752602 0.250000 0.634977 O\n0.747398 0.250000 0.134977 O\n0.247398 0.750000 0.365023 O\n0.857953 0.922029 0.878595 O\n0.357953 0.077971 0.621405 O\n0.142047 0.422029 0.121405 O\n0.642047 0.577971 0.378595 O\n0.142047 0.077971 0.121405 O\n0.642047 0.922029 0.378595 O\n0.857953 0.577971 0.878595 O\n0.357953 0.422029 0.621405 O\n",
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{
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"structure_string": "Ba4 Ca2 V4 Cu2 F28\n1.0\n2.731993 7.067427 0.000000\n-2.731993 7.067427 0.000000\n0.000000 0.401534 15.131430\nBa Ca V Cu F\n4 2 4 2 28\ndirect\n0.108533 0.262834 0.875916 Ba\n0.262834 0.108533 0.375916 Ba\n0.737166 0.891467 0.624084 Ba\n0.891467 0.737166 0.124084 Ba\n0.578161 0.421839 0.250000 Ca\n0.421839 0.578161 0.750000 Ca\n0.147354 0.096841 0.124200 V\n0.903159 0.852646 0.375800 V\n0.096841 0.147354 0.624200 V\n0.852646 0.903159 0.875800 V\n0.500000 0.500000 0.000000 Cu\n0.500000 0.500000 0.500000 Cu\n0.401735 0.888096 0.544591 F\n0.174655 0.589381 0.288147 F\n0.589381 0.174655 0.788147 F\n0.122953 0.708148 0.482563 F\n0.640902 0.038035 0.277865 F\n0.928054 0.085155 0.345231 F\n0.486220 0.616111 0.384026 F\n0.513780 0.383889 0.615974 F\n0.085155 0.928054 0.845231 F\n0.291852 0.877047 0.017437 F\n0.616111 0.486220 0.884026 F\n0.071946 0.914845 0.654769 F\n0.359098 0.961965 0.722135 F\n0.854495 0.639192 0.398518 F\n0.914845 0.071946 0.154769 F\n0.360808 0.145505 0.101482 F\n0.145505 0.360808 0.601482 F\n0.410619 0.825345 0.211853 F\n0.598265 0.111904 0.455409 F\n0.825345 0.410619 0.711853 F\n0.111904 0.598265 0.955409 F\n0.383889 0.513780 0.115974 F\n0.708148 0.122953 0.982563 F\n0.639192 0.854495 0.898518 F\n0.038035 0.640902 0.777865 F\n0.961965 0.359098 0.222135 F\n0.888096 0.401735 0.044591 F\n0.877047 0.291852 0.517437 F\n",
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{
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{
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"structure_string": "Sr3 La3 Mn3 Ru1 O14\n1.0\n-3.962982 3.962982 0.000000\n-3.957672 -3.957672 0.000000\n-1.981491 1.981491 10.283308\nSr La Mn Ru O\n3 3 3 1 14\ndirect\n0.999048 0.500000 0.001904 Sr\n0.817513 0.500000 0.364974 Sr\n0.316138 0.000000 0.367723 Sr\n0.497687 0.000000 0.004627 La\n0.683005 0.000000 0.633990 La\n0.180637 0.500000 0.638727 La\n0.597647 0.500000 0.804707 Mn\n0.096781 0.000000 0.806438 Mn\n0.898672 0.000000 0.202656 Mn\n0.398935 0.500000 0.202130 Ru\n0.198109 0.000000 0.603782 O\n0.701431 0.500000 0.597139 O\n0.297244 0.500000 0.405512 O\n0.794604 0.000000 0.410792 O\n0.349575 0.244830 0.800252 O\n0.850173 0.755170 0.800252 O\n0.850173 0.244830 0.800252 O\n0.349575 0.755170 0.800252 O\n0.165261 0.248483 0.188344 O\n0.646395 0.751517 0.188344 O\n0.646395 0.248483 0.188344 O\n0.165261 0.751517 0.188344 O\n0.496934 0.500000 0.006132 O\n0.002808 0.000000 0.994383 O\n",
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"id": "mp-1520545",
"created_at": "2022-09-04T14:42:43.008744Z",
"structure_string": "K1 La1 Hf4 O12\n1.0\n0.000000 -4.106688 -4.061404\n0.000000 -4.106688 4.061404\n-8.297267 0.000000 0.000000\nK La Hf O\n1 1 4 12\ndirect\n0.999837 0.000163 -0.000000 K\n0.505515 0.494485 0.500000 La\n0.500316 0.997710 0.242615 Hf\n0.500316 0.997710 0.757385 Hf\n0.002290 0.499684 0.757385 Hf\n0.002290 0.499684 0.242615 Hf\n0.278750 0.275222 0.280366 O\n0.724778 0.721250 0.280366 O\n0.724778 0.721250 0.719634 O\n0.278750 0.275222 0.719634 O\n0.230487 0.769513 0.241686 O\n0.747490 0.252510 0.290967 O\n0.747490 0.252510 0.709033 O\n0.230487 0.769513 0.758314 O\n0.518420 0.009296 -0.000000 O\n0.479532 0.950733 0.500000 O\n0.990704 0.481580 -0.000000 O\n0.049267 0.520468 0.500000 O\n",
"nsites": 18,
"nelements": 4,
"elements": [
"K",
"La",
"Hf",
"O"
],
"chemical_system": "Hf-K-La-O",
"density": 6.50321357113569,
"density_atomic": 0.06503386160227774,
"volume": 276.7788895895668,
"volume_molar": 9.260007958360388,
"formula_full": "K1 La1 Hf4 O12",
"formula_reduced": "KLaHf4O12",
"formula_anonymous": "ABC4D12",
"energy": -163.27724352,
"energy_per_atom": -9.070957973333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -155.03324352,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:48.891000Z",
"spacegroup": 38
},
{
"id": "mp-504921",
"created_at": "2022-09-04T14:42:43.009681Z",
"structure_string": "Sc7 C1 Br12\n1.0\n5.077929 -6.956870 0.000000\n5.077929 6.956870 0.000000\n-4.453129 0.000000 7.372452\nSc C Br\n7 1 12\ndirect\n0.478219 0.478219 0.478219 Sc\n0.910511 0.977716 0.713948 Sc\n0.977716 0.713948 0.910511 Sc\n0.713948 0.910511 0.977716 Sc\n0.038966 0.294702 0.103900 Sc\n0.294702 0.103900 0.038966 Sc\n0.103900 0.038966 0.294702 Sc\n0.000570 0.000570 0.000570 C\n0.227013 0.076909 0.694962 Br\n0.076909 0.694962 0.227013 Br\n0.694962 0.227013 0.076909 Br\n0.545888 0.841638 0.619581 Br\n0.841638 0.619581 0.545888 Br\n0.619581 0.545888 0.841638 Br\n0.925373 0.311018 0.780953 Br\n0.311018 0.780953 0.925373 Br\n0.780953 0.925373 0.311018 Br\n0.387281 0.466003 0.149049 Br\n0.466003 0.149049 0.387281 Br\n0.149049 0.387281 0.466003 Br\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Sc",
"C",
"Br"
],
"chemical_system": "Br-C-Sc",
"density": 4.098223478211469,
"density_atomic": 0.038396137136038906,
"volume": 520.8857320500568,
"volume_molar": 15.684235991405428,
"formula_full": "Sc7 C1 Br12",
"formula_reduced": "Sc7CBr12",
"formula_anonymous": "AB7C12",
"energy": -110.3887979,
"energy_per_atom": -5.519439895,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -103.9807979,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.9985316,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:56.559000Z",
"spacegroup": 146
}
]
}