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{
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{
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{
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"structure_string": "Mn26 As18 C1 O57\n1.0\n6.839961 -11.847160 0.000000\n6.839961 11.847160 0.000000\n0.000000 0.000000 9.001435\nMn As C O\n26 18 1 57\ndirect\n0.988245 0.748416 0.348977 Mn\n0.251584 0.239829 0.348977 Mn\n0.760171 0.011755 0.348977 Mn\n0.345051 0.918527 0.650160 Mn\n0.081473 0.426524 0.650160 Mn\n0.573476 0.654949 0.650160 Mn\n0.492128 0.494499 0.304127 Mn\n0.505501 0.997629 0.304127 Mn\n0.002371 0.507872 0.304127 Mn\n0.841054 0.172527 0.696546 Mn\n0.827473 0.668527 0.696546 Mn\n0.331473 0.158946 0.696546 Mn\n0.000000 0.000000 0.297523 Mn\n0.333333 0.666667 0.701180 Mn\n0.660218 0.577561 0.003129 Mn\n0.422439 0.082657 0.003129 Mn\n0.917343 0.339782 0.003129 Mn\n0.667706 0.087527 0.996497 Mn\n0.912473 0.580178 0.996497 Mn\n0.419822 0.332294 0.996497 Mn\n0.747021 0.743094 0.309226 Mn\n0.256906 0.003927 0.309226 Mn\n0.996073 0.252979 0.309226 Mn\n0.586358 0.923506 0.690282 Mn\n0.076494 0.662852 0.690282 Mn\n0.337148 0.413642 0.690282 Mn\n0.761560 0.523815 0.347543 As\n0.476185 0.237745 0.347543 As\n0.762255 0.238440 0.347543 As\n0.572222 0.143153 0.652659 As\n0.856847 0.429069 0.652659 As\n0.570931 0.427778 0.652659 As\n0.251373 0.502528 0.377308 As\n0.497472 0.748845 0.377308 As\n0.251155 0.748627 0.377308 As\n0.081402 0.163894 0.622421 As\n0.836106 0.917508 0.622421 As\n0.082492 0.918598 0.622421 As\n0.861811 0.817709 0.012248 As\n0.182291 0.044102 0.012248 As\n0.955898 0.138189 0.012248 As\n0.470848 0.844659 0.986789 As\n0.155341 0.626188 0.986789 As\n0.373812 0.529152 0.986789 As\n0.666667 0.333333 0.999820 C\n0.100275 0.420280 0.374186 O\n0.579720 0.679995 0.374186 O\n0.320005 0.899725 0.374186 O\n0.232363 0.245909 0.627132 O\n0.754091 0.986454 0.627132 O\n0.013546 0.767637 0.627132 O\n0.720683 0.753679 0.076328 O\n0.246321 0.967005 0.076328 O\n0.032995 0.279317 0.076328 O\n0.612251 0.912871 0.922746 O\n0.087129 0.699380 0.922746 O\n0.300620 0.387749 0.922746 O\n0.671691 0.555844 0.238783 O\n0.444156 0.115847 0.238783 O\n0.884153 0.328309 0.238783 O\n0.662609 0.111029 0.760356 O\n0.888971 0.551579 0.760356 O\n0.448421 0.337391 0.760356 O\n0.923249 0.828921 0.197040 O\n0.171079 0.094328 0.197040 O\n0.905672 0.076751 0.197040 O\n0.409644 0.836987 0.802561 O\n0.163013 0.572657 0.802561 O\n0.427343 0.590356 0.802561 O\n0.841272 0.681800 0.942068 O\n0.318200 0.159472 0.942068 O\n0.840528 0.158728 0.942068 O\n0.486629 0.976653 0.062217 O\n0.023347 0.509976 0.062217 O\n0.490024 0.513371 0.062217 O\n0.258677 0.500089 0.580233 O\n0.499911 0.758588 0.580233 O\n0.241412 0.741323 0.580233 O\n0.074533 0.166641 0.419484 O\n0.833359 0.907893 0.419484 O\n0.092107 0.925467 0.419484 O\n0.815334 0.653825 0.454910 O\n0.346175 0.161509 0.454910 O\n0.838491 0.184666 0.454910 O\n0.518602 0.013290 0.544927 O\n0.986710 0.505312 0.544927 O\n0.494688 0.481398 0.544927 O\n0.302408 0.410750 0.328638 O\n0.589250 0.891658 0.328638 O\n0.108342 0.697592 0.328638 O\n0.030277 0.255558 0.671757 O\n0.744442 0.774720 0.671757 O\n0.225280 0.969723 0.671757 O\n0.889159 0.579540 0.235903 O\n0.420460 0.309619 0.235903 O\n0.690381 0.110841 0.235903 O\n0.444167 0.086733 0.763188 O\n0.913267 0.357435 0.763188 O\n0.642565 0.555833 0.763188 O\n0.609496 0.386080 0.999858 O\n0.613920 0.223416 0.999858 O\n0.776584 0.390504 0.999858 O\n",
"nsites": 102,
"nelements": 4,
"elements": [
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"As",
"C",
"O"
],
"chemical_system": "As-C-Mn-O",
"density": 4.212629019117109,
"density_atomic": 0.06991824957571549,
"volume": 1458.8465903961555,
"volume_molar": 8.613117171187955,
"formula_full": "Mn26 As18 C1 O57",
"formula_reduced": "Mn26As18CO57",
"formula_anonymous": "AB18C26D57",
"energy": -805.30466547,
"energy_per_atom": -7.895143779117648,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -722.77766547,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 126.1797505,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:54.307000Z",
"spacegroup": 143
},
{
"id": "mp-1395974",
"created_at": "2022-09-04T14:40:13.526223Z",
"structure_string": "Al1 V1 O3\n1.0\n3.822983 0.000000 0.000000\n0.000000 3.822983 0.000000\n0.000000 0.000000 3.822983\nAl V O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Al\n0.500000 0.500000 0.500000 V\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
"nsites": 5,
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"elements": [
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"V",
"O"
],
"chemical_system": "Al-O-V",
"density": 3.742320545725786,
"density_atomic": 0.08948760889645875,
"volume": 55.87365738853553,
"volume_molar": 6.7295805913955,
"formula_full": "Al1 V1 O3",
"formula_reduced": "AlVO3",
"formula_anonymous": "ABC3",
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"energy_above_hull": null,
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"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -32.67224353,
"band_gap": 0.0,
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"total_magnetization": 1.0714845,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:49.560000Z",
"spacegroup": 221
},
{
"id": "mp-1076123",
"created_at": "2022-09-04T14:40:21.279257Z",
"structure_string": "Eu4 Co4 O10\n1.0\n-2.665832 2.836076 7.718685\n2.665832 -2.836076 7.718685\n2.665832 2.836076 -7.718685\nEu Co O\n4 4 10\ndirect\n0.914513 0.392314 0.527736 Eu\n0.085487 0.613223 0.477802 Eu\n0.364578 0.892314 0.477802 Eu\n0.635422 0.113223 0.527736 Eu\n0.000000 0.011463 0.011463 Co\n0.500000 0.511463 0.011463 Co\n0.682967 0.717095 0.900062 Co\n0.317033 0.217095 0.034127 Co\n0.269972 0.273988 0.512812 O\n0.730028 0.242840 0.004016 O\n0.261176 0.773988 0.004016 O\n0.738824 0.742840 0.512812 O\n0.933368 0.900256 0.108639 O\n0.066632 0.175271 0.966888 O\n0.291617 0.400256 0.966888 O\n0.708383 0.675271 0.108639 O\n0.645855 0.337549 0.483404 O\n0.354145 0.837549 0.691695 O\n",
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"density": 7.139180259647533,
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"volume": 233.4285383122276,
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"formula_full": "Eu4 Co4 O10",
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"updated_at": "2021-11-28T01:34:56.084000Z",
"spacegroup": 46
}
]
}