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{
"id": "jvasp-109807",
"created_at": "2022-09-04T14:37:54.485525Z",
"updated_at": "2022-09-04T14:37:54.485551Z",
"structure_string": "Co2 Ni1 N2\n1.0\n2.703687 -0.000000 -0.621628\n-0.142952 2.699881 -0.621750\n0.005710 0.006300 6.215318\nCo Ni N\n2 1 2\ndirect\n0.819144 0.819142 0.138285 Co\n0.180858 0.180857 0.861715 Co\n0.500001 0.500000 0.500000 Ni\n0.346254 0.346253 0.192507 N\n0.653747 0.653746 0.807493 N\n",
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{
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"structure_string": "Cr4 S3 N2\n1.0\n4.647020 -0.001547 3.525306\n1.054717 2.946361 0.000000\n0.031894 -0.011417 8.448320\nCr S N\n4 3 2\ndirect\n0.317640 0.841178 0.643434 Cr\n0.682360 0.158819 0.356567 Cr\n0.545606 0.727197 0.109865 Cr\n0.454394 0.272801 0.890136 Cr\n0.000000 0.000000 0.000000 S\n0.826269 0.586864 0.765261 S\n0.173732 0.413134 0.234739 S\n0.488801 0.755598 0.364527 N\n0.511199 0.244400 0.635473 N\n",
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{
"id": "jvasp-109809",
"created_at": "2022-09-04T14:38:18.952013Z",
"updated_at": "2022-09-04T14:38:18.952033Z",
"structure_string": "Li2 Mn1 N2\n1.0\n3.015640 0.000126 0.000206\n-1.507934 2.611423 -0.000027\n-0.000260 -0.000208 5.291894\nLi Mn N\n2 1 2\ndirect\n0.666658 0.333350 0.359424 Li\n0.333343 0.666675 0.640575 Li\n-0.000000 0.000015 0.000000 Mn\n0.666677 0.333357 0.795664 N\n0.333324 0.666668 0.204336 N\n",
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"elements": [
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],
"chemical_system": "Li-Mn-N",
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"volume": 41.67526176596731,
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"formula_full": "Li2 Mn1 N2",
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"spacegroup": 164
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{
"id": "jvasp-109810",
"created_at": "2022-09-04T14:38:06.076417Z",
"updated_at": "2022-09-04T14:38:06.076446Z",
"structure_string": "Mn4 O6\n1.0\n4.934602 -0.228184 0.107444\n2.578561 3.458795 2.403288\n-0.122864 -0.104217 5.356064\nMn O\n4 6\ndirect\n0.653555 0.692983 0.960465 Mn\n0.846443 0.307045 0.539535 Mn\n0.153553 0.692961 0.460458 Mn\n0.346448 0.307016 0.039537 Mn\n0.560475 0.500026 0.749983 O\n0.749977 0.810553 0.249980 O\n0.060434 0.189538 0.250003 O\n0.939569 0.810460 0.749995 O\n0.250023 0.189451 0.750018 O\n0.439521 0.499976 0.250016 O\n",
"nsites": 10,
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"elements": [
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"chemical_system": "Mn-O",
"density": 5.467991996929177,
"density_atomic": 0.10428872709875864,
"volume": 95.88764076610377,
"volume_molar": 5.774488698377912,
"formula_full": "Mn4 O6",
"formula_reduced": "Mn2O3",
"formula_anonymous": "A2B3",
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"spacegroup": 167
},
{
"id": "jvasp-109811",
"created_at": "2022-09-04T14:38:08.956158Z",
"updated_at": "2022-09-04T14:38:08.956181Z",
"structure_string": "Ba1 La1 Co2 O6\n1.0\n3.898072 -0.000000 0.000000\n0.000000 3.898072 0.000000\n0.000000 0.000000 7.697116\nBa La Co O\n1 1 2 6\ndirect\n0.000000 0.000000 0.500001 Ba\n0.000000 0.000000 0.000000 La\n0.499999 0.499999 0.749349 Co\n0.499999 0.499999 0.250651 Co\n0.499999 0.499999 0.500001 O\n0.499999 0.000000 0.770309 O\n-0.000000 0.499999 0.770309 O\n0.499999 0.000000 0.229692 O\n0.499999 0.499999 -0.000000 O\n-0.000000 0.499999 0.229692 O\n",
"nsites": 10,
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"elements": [
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],
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"density": 6.95827926573206,
"density_atomic": 0.08550120888765367,
"volume": 116.95741066234204,
"volume_molar": 7.043339899337486,
"formula_full": "Ba1 La1 Co2 O6",
"formula_reduced": "BaLa(CoO3)2",
"formula_anonymous": "ABC2D6",
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"spacegroup": 123
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{
"id": "jvasp-109812",
"created_at": "2022-09-04T14:38:20.128466Z",
"updated_at": "2022-09-04T14:38:20.128480Z",
"structure_string": "Ba1 Mn2 O3\n1.0\n4.017886 -0.013667 -4.679906\n-0.367533 3.442496 -5.104827\n-0.029096 0.013667 6.167989\nBa Mn O\n1 2 3\ndirect\n0.500000 0.000000 0.500000 Ba\n0.812443 0.312443 0.500000 Mn\n0.187558 0.687559 0.500001 Mn\n0.000000 0.500001 0.500001 O\n0.295174 0.295174 0.000000 O\n0.704828 0.704827 0.000000 O\n",
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"elements": [
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"density": 5.759191289281535,
"density_atomic": 0.07049290459361789,
"volume": 85.11494929297059,
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"formula_full": "Ba1 Mn2 O3",
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"formula_anonymous": "AB2C3",
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"spacegroup": 71
},
{
"id": "jvasp-109813",
"created_at": "2022-09-04T14:38:20.139116Z",
"updated_at": "2022-09-04T14:38:20.139142Z",
"structure_string": "V1 Br2 O1\n1.0\n3.546593 0.001398 -0.899086\n-0.223946 3.503204 -0.877841\n-0.147437 -0.163598 6.854983\nV Br O\n1 2 1\ndirect\n0.000001 0.000000 -0.000000 V\n0.359521 0.859119 0.718761 Br\n0.640476 0.140878 0.281239 Br\n0.999998 0.500000 -0.000001 O\n",
"nsites": 4,
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"elements": [
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"O"
],
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"density": 4.473658456285013,
"density_atomic": 0.047525700799823746,
"volume": 84.16498721076901,
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"formula_full": "V1 Br2 O1",
"formula_reduced": "VBr2O",
"formula_anonymous": "ABC2",
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"spacegroup": 71
},
{
"id": "jvasp-109814",
"created_at": "2022-09-04T14:38:19.366670Z",
"updated_at": "2022-09-04T14:38:19.366689Z",
"structure_string": "Co1 H1 O2\n1.0\n2.731330 -0.002852 3.740451\n1.218248 2.444595 3.740451\n-0.004613 -0.002852 4.631536\nCo H O\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Co\n0.500000 0.500002 0.499999 H\n0.406929 0.406931 0.406928 O\n0.593071 0.593073 0.593069 O\n",
"nsites": 4,
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"elements": [
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"H",
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],
"chemical_system": "Co-H-O",
"density": 4.92495966790786,
"density_atomic": 0.12903555073304518,
"volume": 30.999208956571888,
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"formula_full": "Co1 H1 O2",
"formula_reduced": "CoHO2",
"formula_anonymous": "ABC2",
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"spacegroup": 166
},
{
"id": "jvasp-109815",
"created_at": "2022-09-04T14:38:19.117713Z",
"updated_at": "2022-09-04T14:38:19.117723Z",
"structure_string": "Li2 Mn1 Br4\n1.0\n4.987496 -0.001010 -4.429149\n-1.007699 4.884635 -4.429149\n0.000823 0.001010 6.670268\nLi Mn Br\n2 1 4\ndirect\n0.750000 0.250000 0.500000 Li\n0.250000 0.750001 0.500000 Li\n0.500000 0.500000 0.000000 Mn\n0.259061 0.259061 0.000000 Br\n0.740940 0.740940 0.000001 Br\n-0.000000 0.500000 0.500000 Br\n0.500000 -0.000000 0.500000 Br\n",
"nsites": 7,
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"elements": [
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],
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"density": 3.9683461171486027,
"density_atomic": 0.04306643899921509,
"volume": 162.53955893886604,
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"formula_full": "Li2 Mn1 Br4",
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"formula_anonymous": "AB2C4",
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"spacegroup": 139
},
{
"id": "jvasp-109816",
"created_at": "2022-09-04T14:38:20.477403Z",
"updated_at": "2022-09-04T14:38:20.477426Z",
"structure_string": "Mn1 H4 Cl2 O2\n1.0\n5.599396 -0.061323 0.651352\n-0.966451 5.515702 0.651352\n-0.095692 -0.112658 3.669887\nMn H Cl O\n1 4 2 2\ndirect\n0.000000 0.000000 0.000000 Mn\n0.602117 0.229201 0.162779 H\n0.770800 0.397884 0.837221 H\n0.397885 0.770799 0.837221 H\n0.229201 0.602116 0.162779 H\n0.753123 0.753122 0.553437 Cl\n0.246878 0.246878 0.446563 Cl\n0.754332 0.245669 -0.000001 O\n0.245669 0.754331 -0.000000 O\n",
"nsites": 9,
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"elements": [
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],
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"density": 2.358819948798942,
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"volume": 113.954905981616,
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"formula_full": "Mn1 H4 Cl2 O2",
"formula_reduced": "MnH4(ClO)2",
"formula_anonymous": "AB2C2D4",
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"spacegroup": 12
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{
"id": "jvasp-109817",
"created_at": "2022-09-04T14:37:53.156255Z",
"updated_at": "2022-09-04T14:37:53.156285Z",
"structure_string": "Nd2 Cr2 S4 O2\n1.0\n6.039188 -0.005630 0.019295\n4.910482 3.515534 0.019295\n0.013897 0.004455 7.921517\nNd Cr S O\n2 2 4 2\ndirect\n0.265484 0.265483 0.292413 Nd\n0.734518 0.734515 0.707586 Nd\n0.000001 -0.000001 0.500000 Cr\n0.500000 0.499999 -0.000001 Cr\n0.135580 0.135577 0.971090 S\n0.455772 0.455769 0.698788 S\n0.544231 0.544229 0.301211 S\n0.864423 0.864421 0.028909 S\n0.834644 0.834641 0.439509 O\n0.165358 0.165356 0.560491 O\n",
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],
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"density": 5.450362488505857,
"density_atomic": 0.05938261573837198,
"volume": 168.39945286442105,
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"formula_full": "Nd2 Cr2 S4 O2",
"formula_reduced": "NdCrS2O",
"formula_anonymous": "ABCD2",
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"spacegroup": 12
},
{
"id": "jvasp-109818",
"created_at": "2022-09-04T14:38:16.747764Z",
"updated_at": "2022-09-04T14:38:16.747775Z",
"structure_string": "Li1 Mn3 O4 F2\n1.0\n4.161819 -0.063809 2.603660\n-1.067427 4.618975 -2.795126\n0.013386 0.031636 5.403691\nLi Mn O F\n1 3 4 2\ndirect\n0.602140 0.893609 0.611637 Li\n0.156516 0.436614 0.163694 Mn\n0.380323 0.071892 0.353118 Mn\n0.830519 0.502437 0.853458 Mn\n0.094450 0.280990 0.459498 O\n0.543506 0.739764 0.217350 O\n0.764862 0.267138 0.104585 O\n0.449489 0.261151 0.765483 O\n0.225522 0.767552 0.929988 F\n0.952678 0.778859 0.541184 F\n",
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],
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"density": 4.386470713645994,
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"formula_full": "Li1 Mn3 O4 F2",
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}
]
}