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{
"id": "mp-1196620",
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"structure_string": "Sr4 La8 W4 O28\n1.0\n5.837682 0.000000 0.000000\n0.000000 8.952473 0.000000\n0.000000 3.345927 12.345093\nSr La W O\n4 8 4 28\ndirect\n0.010952 0.509535 0.635907 Sr\n0.510952 0.490465 0.864093 Sr\n0.989048 0.490465 0.364093 Sr\n0.489048 0.509535 0.135907 Sr\n0.515273 0.799315 0.582072 La\n0.015273 0.200685 0.917928 La\n0.484727 0.200685 0.417928 La\n0.984727 0.799315 0.082072 La\n0.015565 0.929842 0.370623 La\n0.515565 0.070158 0.129377 La\n0.984435 0.070158 0.629377 La\n0.484435 0.929842 0.870623 La\n0.033892 0.712945 0.834693 W\n0.533892 0.287055 0.665307 W\n0.966108 0.287055 0.165307 W\n0.466108 0.712945 0.334693 W\n0.047299 0.497431 0.835260 O\n0.547299 0.502569 0.664740 O\n0.952701 0.502569 0.164740 O\n0.452701 0.497431 0.335260 O\n0.047473 0.937663 0.820041 O\n0.547473 0.062337 0.679959 O\n0.952527 0.062337 0.179959 O\n0.452527 0.937663 0.320041 O\n0.762532 0.696989 0.925327 O\n0.262532 0.303011 0.574673 O\n0.237468 0.303011 0.074673 O\n0.737468 0.696989 0.425327 O\n0.334965 0.741310 0.756332 O\n0.834965 0.258690 0.743668 O\n0.665035 0.258690 0.243668 O\n0.165035 0.741310 0.256332 O\n0.237483 0.681174 0.964727 O\n0.737483 0.318826 0.535273 O\n0.762517 0.318826 0.035273 O\n0.262517 0.681174 0.464727 O\n0.873848 0.758642 0.696867 O\n0.373848 0.241358 0.803133 O\n0.126152 0.241358 0.303133 O\n0.626152 0.758642 0.196867 O\n0.240252 0.994908 0.509211 O\n0.740252 0.005092 0.990789 O\n0.759748 0.005092 0.490789 O\n0.259748 0.994908 0.009211 O\n",
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},
{
"id": "mp-1187229",
"created_at": "2022-09-04T14:44:30.154151Z",
"structure_string": "Sr1 La3\n1.0\n-2.717387 2.717387 5.461787\n2.717387 -2.717387 5.461787\n2.717387 2.717387 -5.461787\nSr La\n1 3\ndirect\n0.000000 0.000000 0.000000 Sr\n0.750000 0.250000 0.500000 La\n0.250000 0.750000 0.500000 La\n0.500000 0.500000 0.000000 La\n",
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"elements": [
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"density": 5.191246874032143,
"density_atomic": 0.024794893873424827,
"volume": 161.32353783886128,
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"formula_full": "Sr1 La3",
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},
{
"id": "mp-1187249",
"created_at": "2022-09-04T14:42:14.383586Z",
"structure_string": "Sr2 La6\n1.0\n3.907892 -6.768667 0.000000\n3.907892 6.768667 0.000000\n0.000000 0.000000 6.187690\nSr La\n2 6\ndirect\n0.333333 0.666667 0.750000 Sr\n0.666667 0.333333 0.250000 Sr\n0.160387 0.320775 0.250000 La\n0.679225 0.839613 0.250000 La\n0.160387 0.839613 0.250000 La\n0.839613 0.679225 0.750000 La\n0.320775 0.160387 0.750000 La\n0.839613 0.160387 0.750000 La\n",
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"volume": 327.34389426051007,
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"formula_full": "Sr2 La6",
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},
{
"id": "mp-1218258",
"created_at": "2022-09-04T14:47:19.154436Z",
"structure_string": "Sr1 La3 Co1 Ni1 O8\n1.0\n2.756180 -6.353092 0.000000\n2.756180 6.353092 0.000000\n0.000000 0.000000 5.464010\nSr La Co Ni O\n1 3 1 1 8\ndirect\n0.141836 0.858164 0.500000 Sr\n0.637832 0.362168 0.000000 La\n0.358633 0.641367 0.000000 La\n0.862286 0.137714 0.500000 La\n0.003333 0.996667 0.000000 Co\n0.501837 0.498163 0.500000 Ni\n0.821403 0.178597 0.000000 O\n0.331753 0.668247 0.500000 O\n0.679050 0.320950 0.500000 O\n0.173981 0.826019 0.000000 O\n0.247598 0.253570 0.760329 O\n0.746430 0.752402 0.239671 O\n0.746430 0.752402 0.760329 O\n0.247598 0.253570 0.239671 O\n",
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"elements": [
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"density": 6.508066108222858,
"density_atomic": 0.07316339217824351,
"volume": 191.35252731164587,
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"formula_full": "Sr1 La3 Co1 Ni1 O8",
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{
"id": "mp-1647269",
"created_at": "2022-09-04T14:39:12.092990Z",
"structure_string": "Sr1 La3 Cr4 O12\n1.0\n2.785961 1.644865 4.490163\n-5.568743 -3.209398 4.459952\n2.781292 -4.847801 -0.028272\nSr La Cr O\n1 3 4 12\ndirect\n0.499765 0.247826 0.002953 Sr\n0.000241 0.752530 0.496540 La\n0.500572 0.754361 0.998819 La\n0.998264 0.246905 0.501215 La\n0.999999 0.000850 0.000680 Cr\n0.498967 0.497399 0.498963 Cr\n0.999851 0.499339 0.999584 Cr\n0.500585 0.999899 0.499770 Cr\n0.000929 0.748643 0.061877 O\n0.498671 0.258228 0.552059 O\n0.999408 0.250860 0.933035 O\n0.501402 0.744118 0.438454 O\n0.220361 0.533864 0.716702 O\n0.781274 0.966151 0.717704 O\n0.722610 0.022397 0.224092 O\n0.282892 0.476055 0.231204 O\n0.715346 0.537578 0.770365 O\n0.279782 0.962588 0.778315 O\n0.214121 0.028006 0.288748 O\n0.784963 0.472404 0.288919 O\n",
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"elements": [
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"density": 6.206948847587906,
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"volume": 241.93015195326356,
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"formula_full": "Sr1 La3 Cr4 O12",
"formula_reduced": "SrLa3Cr4O12",
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"updated_at": "2021-11-28T01:34:37.006000Z",
"spacegroup": 1
},
{
"id": "mp-1218265",
"created_at": "2022-09-04T14:39:33.424902Z",
"structure_string": "Sr1 La3 Cr4 O12\n1.0\n2.789462 1.610662 4.473417\n-5.598671 -3.232463 4.490567\n2.788878 -4.830725 -0.000094\nSr La Cr O\n1 3 4 12\ndirect\n0.500065 0.250017 0.001970 Sr\n0.000034 0.749955 0.496119 La\n0.500021 0.749979 0.000920 La\n0.999851 0.250056 0.500680 La\n0.999711 0.000717 0.999480 Cr\n0.500218 0.001347 0.499610 Cr\n0.000333 0.499274 0.999497 Cr\n0.499721 0.498670 0.499575 Cr\n0.999973 0.749947 0.061068 O\n0.500112 0.249809 0.552968 O\n0.000010 0.250109 0.933337 O\n0.499897 0.750117 0.436350 O\n0.217707 0.535205 0.718289 O\n0.782117 0.964907 0.718064 O\n0.722469 0.023636 0.223328 O\n0.277227 0.476436 0.222784 O\n0.720286 0.536609 0.779537 O\n0.279995 0.963283 0.778998 O\n0.211344 0.027055 0.288791 O\n0.788908 0.472873 0.288634 O\n",
"nsites": 20,
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"elements": [
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"density": 6.205251282590264,
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"volume": 241.99633656676698,
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"formula_full": "Sr1 La3 Cr4 O12",
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{
"id": "mp-1218269",
"created_at": "2022-09-04T14:43:56.922397Z",
"structure_string": "Sr1 La3 Cu4 O10\n1.0\n3.903084 0.000000 0.000000\n0.000000 5.487353 0.000000\n0.000000 0.027060 10.627881\nSr La Cu O\n1 3 4 10\ndirect\n0.500000 0.197768 0.138303 Sr\n0.500000 0.806454 0.865833 La\n0.500000 0.689812 0.356287 La\n0.500000 0.307037 0.638709 La\n0.000000 0.210772 0.392326 Cu\n0.000000 0.790734 0.605672 Cu\n0.000000 0.711782 0.108685 Cu\n0.000000 0.289881 0.893779 Cu\n0.500000 0.213389 0.401945 O\n0.500000 0.785163 0.603276 O\n0.500000 0.709762 0.101580 O\n0.500000 0.288433 0.888227 O\n0.000000 0.497413 0.502115 O\n0.000000 0.985398 0.990439 O\n0.000000 0.452446 0.226389 O\n0.000000 0.565288 0.784988 O\n0.000000 0.932050 0.289500 O\n0.000000 0.066420 0.711947 O\n",
"nsites": 18,
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"density": 6.700660147130499,
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"formula_full": "Sr1 La3 Cu4 O10",
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{
"id": "mp-1218244",
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"structure_string": "Sr1 La3 Cu2 O8\n1.0\n2.687485 -6.557244 0.000000\n2.687485 6.557244 0.000000\n0.000000 0.000000 5.375120\nSr La Cu O\n1 3 2 8\ndirect\n0.641286 0.358714 0.000000 Sr\n0.139400 0.860600 0.500000 La\n0.858466 0.141534 0.500000 La\n0.359802 0.640198 0.000000 La\n0.504160 0.495840 0.500000 Cu\n0.999288 0.000712 0.000000 Cu\n0.244192 0.250865 0.255090 O\n0.749135 0.755808 0.744910 O\n0.749135 0.755808 0.255090 O\n0.244192 0.250865 0.744910 O\n0.316463 0.683537 0.500000 O\n0.830695 0.169305 0.000000 O\n0.182549 0.817451 0.000000 O\n0.681234 0.318766 0.500000 O\n",
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"spacegroup": 38
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{
"id": "mp-1218241",
"created_at": "2022-09-04T14:39:24.019908Z",
"structure_string": "Sr1 La3 Mg1 Al1 O8\n1.0\n2.731341 -6.317148 0.000000\n2.731341 6.317148 0.000000\n0.000000 0.000000 5.437346\nSr La Mg Al O\n1 3 1 1 8\ndirect\n0.142351 0.857649 0.500000 Sr\n0.638019 0.361981 0.000000 La\n0.359408 0.640592 0.000000 La\n0.861688 0.138312 0.500000 La\n0.003957 0.996043 0.000000 Mg\n0.497344 0.502656 0.500000 Al\n0.823829 0.176171 0.000000 O\n0.337768 0.662232 0.500000 O\n0.670335 0.329665 0.500000 O\n0.175023 0.824977 0.000000 O\n0.736753 0.741615 0.743619 O\n0.258385 0.263247 0.256381 O\n0.258385 0.263247 0.743619 O\n0.736753 0.741615 0.256381 O\n",
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],
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{
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"created_at": "2022-09-04T14:40:07.057543Z",
"structure_string": "Sr1 La3 Mn2 Cr2 O12\n1.0\n2.756193 1.681072 4.486003\n-2.785380 1.686237 4.502164\n-2.776201 -8.086334 4.383393\nSr La Mn Cr O\n1 3 2 2 12\ndirect\n0.872292 0.253371 0.626112 Sr\n0.373552 0.248934 0.122404 La\n0.128682 0.748205 0.379086 La\n0.623874 0.748415 0.872289 La\n0.503840 0.000839 0.498536 Mn\n0.250823 0.496201 0.749566 Mn\n0.996049 0.997589 0.001576 Cr\n0.747014 0.502674 0.251180 Cr\n0.805231 0.812555 0.125876 O\n0.331272 0.823182 0.612470 O\n0.168546 0.247742 0.344244 O\n0.146888 0.680874 0.905734 O\n0.640230 0.260411 0.847081 O\n0.652490 0.705726 0.404473 O\n0.337139 0.741137 0.162752 O\n0.840812 0.317890 0.093492 O\n0.846169 0.757263 0.652625 O\n0.350749 0.310407 0.589481 O\n0.687568 0.183536 0.375048 O\n0.196782 0.163048 0.885974 O\n",
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{
"id": "mp-1218313",
"created_at": "2022-09-04T14:39:42.769173Z",
"structure_string": "Sr1 La3 Mn2 Cr2 O12\n1.0\n2.776678 1.669650 4.495286\n-2.777052 1.669666 4.495511\n-2.777020 -8.092787 4.403274\nSr La Mn Cr O\n1 3 2 2 12\ndirect\n0.870722 0.254296 0.625012 Sr\n0.377657 0.247338 0.124997 La\n0.127038 0.747189 0.378028 La\n0.624732 0.751019 0.871972 La\n0.250666 0.499641 0.749818 Mn\n0.500539 0.999166 0.500173 Mn\n0.747683 0.502997 0.250046 Cr\n0.996976 0.002294 0.999972 Cr\n0.807260 0.817688 0.125002 O\n0.328014 0.797217 0.624900 O\n0.164572 0.252248 0.343584 O\n0.643184 0.257029 0.845130 O\n0.647948 0.701915 0.404881 O\n0.154108 0.679078 0.906422 O\n0.337017 0.749013 0.160414 O\n0.848078 0.749205 0.656712 O\n0.840537 0.323352 0.089616 O\n0.344125 0.308634 0.593251 O\n0.692986 0.184969 0.368850 O\n0.196159 0.175711 0.881218 O\n",
"nsites": 20,
"nelements": 5,
"elements": [
"Sr",
"La",
"Mn",
"Cr",
"O"
],
"chemical_system": "Cr-La-Mn-O-Sr",
"density": 6.222995963491284,
"density_atomic": 0.08234643064611176,
"volume": 242.87634379626095,
"volume_molar": 7.313177648076182,
"formula_full": "Sr1 La3 Mn2 Cr2 O12",
"formula_reduced": "SrLa3Mn2Cr2O12",
"formula_anonymous": "AB2C2D3E12",
"energy": -172.69604162000002,
"energy_per_atom": -8.634802081,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -157.11804162,
"band_gap": 0.2967999999999993,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 13.0020003,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:28.126000Z",
"spacegroup": 5
},
{
"id": "mp-1218286",
"created_at": "2022-09-04T14:41:08.787553Z",
"structure_string": "Sr1 La3 Mn2 Cr2 O12\n1.0\n2.766879 1.597451 4.436973\n-5.679324 -3.278918 4.556990\n2.770653 -4.798864 -0.000010\nSr La Mn Cr O\n1 3 2 2 12\ndirect\n0.999999 0.750000 0.494851 Sr\n0.499993 0.250008 0.004059 La\n0.499989 0.750001 0.998235 La\n0.999997 0.250006 0.501618 La\n0.000250 0.501002 0.000066 Mn\n0.999753 0.998990 0.000069 Mn\n0.500176 0.999053 0.499841 Cr\n0.499828 0.500940 0.499838 Cr\n0.999985 0.750066 0.949972 O\n0.500005 0.249990 0.442189 O\n0.000010 0.249940 0.062358 O\n0.499997 0.750003 0.564843 O\n0.277400 0.467069 0.784746 O\n0.722614 0.032932 0.784753 O\n0.780134 0.976975 0.271591 O\n0.219868 0.523019 0.271604 O\n0.781539 0.462222 0.726311 O\n0.218465 0.037776 0.726324 O\n0.283862 0.974950 0.208365 O\n0.716134 0.525055 0.208369 O\n",
"nsites": 20,
"nelements": 5,
"elements": [
"Sr",
"La",
"Mn",
"Cr",
"O"
],
"chemical_system": "Cr-La-Mn-O-Sr",
"density": 6.247811256459133,
"density_atomic": 0.08267480154870084,
"volume": 241.9116783512168,
"volume_molar": 7.284130892594363,
"formula_full": "Sr1 La3 Mn2 Cr2 O12",
"formula_reduced": "SrLa3Mn2Cr2O12",
"formula_anonymous": "AB2C2D3E12",
"energy": -172.89481857,
"energy_per_atom": -8.644740928500001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -157.31681857,
"band_gap": 0.4274000000000004,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.9995432,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:14.341000Z",
"spacegroup": 3
}
]
}