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{
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{
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},
{
"id": "mp-1301507",
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"structure_string": "Mn6 O8 F4\n1.0\n0.047612 4.671623 -0.029276\n-0.066408 -0.056082 9.025837\n4.671417 0.047573 -0.034598\nMn O F\n6 8 4\ndirect\n0.004423 0.652267 0.005181 Mn\n0.502277 0.148558 0.503421 Mn\n0.507955 0.514367 0.507674 Mn\n0.005302 0.333936 0.003546 Mn\n0.490959 0.832632 0.491424 Mn\n0.998136 0.016443 0.998823 Mn\n0.804153 0.169928 0.202560 O\n0.808745 0.499820 0.190894 O\n0.314888 0.000057 0.315005 O\n0.288285 0.669618 0.288791 O\n0.679866 0.998771 0.680076 O\n0.694273 0.668989 0.694843 O\n0.204016 0.170128 0.802614 O\n0.191052 0.499936 0.808507 O\n0.815404 0.834255 0.175506 F\n0.327788 0.332330 0.327251 F\n0.688054 0.322807 0.687551 F\n0.174422 0.835159 0.816336 F\n",
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"formula_full": "Mn6 O8 F4",
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{
"id": "mp-758153",
"created_at": "2022-09-04T14:40:21.366503Z",
"structure_string": "Li4 Cr3 Co3 Sb2 O16\n1.0\n2.939786 5.062860 0.000000\n-2.939786 5.062860 0.000000\n0.000000 0.115847 9.544224\nLi Cr Co Sb O\n4 3 3 2 16\ndirect\n0.329721 0.329721 0.101312 Li\n0.005751 0.005751 0.008166 Li\n0.004831 0.004831 0.505637 Li\n0.663913 0.663913 0.597040 Li\n0.660734 0.169662 0.785417 Cr\n0.169662 0.660734 0.785417 Cr\n0.830563 0.830563 0.285754 Cr\n0.171484 0.171484 0.784909 Co\n0.829985 0.341449 0.285471 Co\n0.341449 0.829985 0.285471 Co\n0.332972 0.332972 0.509079 Sb\n0.665288 0.665288 0.013217 Sb\n0.675852 0.164804 0.403959 O\n0.481948 0.481948 0.654734 O\n0.329340 0.329340 0.892647 O\n0.005982 0.005982 0.691721 O\n0.006560 0.006560 0.194061 O\n0.164804 0.675852 0.403959 O\n0.475689 0.033736 0.658649 O\n0.033736 0.475689 0.658649 O\n0.836677 0.836677 0.907799 O\n0.163912 0.163912 0.398139 O\n0.963535 0.511451 0.159714 O\n0.511451 0.963535 0.159714 O\n0.661056 0.661056 0.388735 O\n0.837820 0.328953 0.903185 O\n0.516609 0.516609 0.166363 O\n0.328953 0.837820 0.903185 O\n",
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"formula_full": "Li4 Cr3 Co3 Sb2 O16",
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{
"id": "mp-1047355",
"created_at": "2022-09-04T14:40:28.826822Z",
"structure_string": "Mg2 Cu4 O8\n1.0\n1.471008 -4.825388 0.000000\n1.471008 4.825388 0.000000\n0.000000 0.000000 9.321325\nMg Cu O\n2 4 8\ndirect\n0.607807 0.392193 0.750000 Mg\n0.392193 0.607807 0.250000 Mg\n0.132747 0.867253 0.070824 Cu\n0.867253 0.132747 0.929176 Cu\n0.132747 0.867253 0.429176 Cu\n0.867253 0.132747 0.570824 Cu\n0.780082 0.219918 0.385948 O\n0.219918 0.780082 0.614052 O\n0.219918 0.780082 0.885948 O\n0.780082 0.219918 0.114052 O\n0.040569 0.959431 0.250000 O\n0.959431 0.040569 0.750000 O\n0.500000 0.500000 0.000000 O\n0.500000 0.500000 0.500000 O\n",
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{
"id": "mp-1802",
"created_at": "2022-09-04T14:40:29.232511Z",
"structure_string": "Nb1 S2\n1.0\n6.744633 -1.690171 0.000000\n6.744633 1.690171 0.000000\n6.321085 0.000000 2.896660\nNb S\n1 2\ndirect\n0.000000 0.000000 0.000000 Nb\n0.744190 0.744190 0.744190 S\n0.255810 0.255810 0.255810 S\n",
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{
"id": "mp-1331839",
"created_at": "2022-09-04T14:40:21.344497Z",
"structure_string": "Li4 V2 Cr2 P8 O28\n1.0\n7.017961 0.000000 0.000000\n-1.566257 9.419708 0.000000\n-1.568328 -4.912726 8.037455\nLi V Cr P O\n4 2 2 8 28\ndirect\n0.322906 0.136755 0.843545 Li\n0.677525 0.636746 0.269491 Li\n0.677063 0.636624 0.769966 Li\n0.322704 0.136659 0.343675 Li\n0.270695 0.500842 0.141363 V\n0.729040 0.000877 0.107491 V\n0.727602 0.000305 0.607307 Cr\n0.272539 0.500329 0.642618 Cr\n0.478860 0.820128 0.889466 P\n0.085610 0.715235 0.249099 P\n0.085439 0.716852 0.746939 P\n0.522305 0.319562 0.540597 P\n0.477308 0.819486 0.390760 P\n0.913688 0.215493 0.287109 P\n0.915206 0.216617 0.784789 P\n0.521514 0.320233 0.039437 P\n0.518149 0.963058 0.925293 O\n0.393565 0.320796 0.640551 O\n0.083603 0.565323 0.417123 O\n0.080885 0.566076 0.915045 O\n0.246382 0.847902 0.778855 O\n0.753841 0.348101 0.623254 O\n0.917599 0.066079 0.767651 O\n0.606755 0.821721 0.787599 O\n0.508980 0.154014 0.547081 O\n0.481491 0.463338 0.861491 O\n0.482094 0.462259 0.361935 O\n0.148924 0.676666 0.136119 O\n0.146493 0.676449 0.634823 O\n0.116688 0.306668 0.781481 O\n0.115172 0.303895 0.283348 O\n0.883717 0.806706 0.661787 O\n0.884365 0.803792 0.162628 O\n0.852795 0.177243 0.937104 O\n0.852128 0.175818 0.438877 O\n0.518415 0.962377 0.425918 O\n0.491201 0.653647 0.549455 O\n0.494627 0.655709 0.048533 O\n0.393933 0.321722 0.140841 O\n0.246515 0.847815 0.278826 O\n0.753234 0.347614 0.123336 O\n0.917648 0.065219 0.268681 O\n0.605931 0.820599 0.288808 O\n0.504863 0.155487 0.045491 O\n",
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{
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{
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{
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"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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{
"id": "mp-1223358",
"created_at": "2022-09-04T14:40:24.525012Z",
"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": [
"Mn",
"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-1290584",
"created_at": "2022-09-04T14:40:28.867414Z",
"structure_string": "Li4 V6 Sn2 O16\n1.0\n-3.042201 1.744982 4.941447\n3.007315 -5.203689 -0.032133\n9.359799 1.959717 5.006755\nLi V Sn O\n4 6 2 16\ndirect\n0.931399 0.876385 0.180935 Li\n0.440543 0.881914 0.685741 Li\n0.559462 0.118096 0.314253 Li\n0.068610 0.123627 0.819068 Li\n0.500030 0.499991 0.999993 V\n0.500016 0.000049 0.999997 V\n0.500026 0.500018 0.500005 V\n0.000005 0.500014 0.500000 V\n0.999966 0.999956 0.500007 V\n0.999979 0.500006 0.999993 V\n0.758807 0.504405 0.749841 Sn\n0.241191 0.495583 0.250162 Sn\n0.871013 0.746474 0.401264 O\n0.361506 0.729926 0.899540 O\n0.638494 0.270074 0.100470 O\n0.128977 0.253518 0.598728 O\n0.104974 0.757270 0.616233 O\n0.589275 0.736275 0.118855 O\n0.654649 0.286427 0.617489 O\n0.126618 0.281517 0.113768 O\n0.647465 0.745493 0.614963 O\n0.125510 0.729758 0.114579 O\n0.874486 0.270243 0.885432 O\n0.352517 0.254485 0.385031 O\n0.873377 0.718473 0.886234 O\n0.345354 0.713576 0.382502 O\n0.410723 0.263712 0.881154 O\n0.895030 0.242734 0.383764 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"V",
"Sn",
"O"
],
"chemical_system": "Li-O-Sn-V",
"density": 4.262992343401101,
"density_atomic": 0.08693821665784907,
"volume": 322.06779798803325,
"volume_molar": 6.926920049097076,
"formula_full": "Li4 V6 Sn2 O16",
"formula_reduced": "Li2V3SnO8",
"formula_anonymous": "AB2C3D8",
"energy": -216.75499743,
"energy_per_atom": -7.741249908214286,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -195.56299743,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.0001001,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:05.613000Z",
"spacegroup": 2
}
]
}