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{
"id": "jvasp-103083",
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{
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{
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"structure_string": "Sr1 Be1 V2\n1.0\n3.180796 0.000000 -0.000000\n-0.000000 3.180796 0.000000\n-0.000000 -0.000000 7.194623\nSr Be V\n1 1 2\ndirect\n0.500001 0.500001 0.736031 Sr\n0.000000 0.000000 0.414028 Be\n0.000000 0.000000 0.097185 V\n0.500001 0.500001 0.252755 V\n",
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{
"id": "jvasp-16190",
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"updated_at": "2022-09-04T14:36:15.047534Z",
"structure_string": "Nd1 Ga1 O3\n1.0\n4.579752 -0.000000 0.000000\n-0.000000 4.579752 0.000000\n-0.000000 -0.000000 4.579752\nNd Ga O\n1 1 3\ndirect\n0.500000 0.500000 0.500000 Nd\n0.000000 0.000000 0.000000 Ga\n0.000000 0.500000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.500000 0.500000 0.000000 O\n",
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{
"id": "jvasp-70753",
"created_at": "2022-09-04T14:36:10.353048Z",
"updated_at": "2022-09-04T14:36:10.353078Z",
"structure_string": "Sr1 Be1 V2\n1.0\n3.180752 -0.000000 0.000000\n0.000000 3.180752 0.000000\n0.000000 -0.000000 7.194698\nSr Be V\n1 1 2\ndirect\n0.500000 0.500000 0.736045 Sr\n0.000000 0.000000 0.414032 Be\n0.000000 0.000000 0.097181 V\n0.500000 0.500000 0.252743 V\n",
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{
"id": "jvasp-113112",
"created_at": "2022-09-04T14:38:44.621490Z",
"updated_at": "2022-09-04T14:38:44.621516Z",
"structure_string": "Cd2 Sb6 S11\n1.0\n3.852975 0.000000 0.000000\n0.000000 9.701295 0.634203\n0.000000 0.144060 12.840625\nCd Sb S\n2 6 11\ndirect\n0.500001 0.756939 0.268156 Cd\n-0.000000 0.280779 0.774085 Cd\n0.500001 0.225240 0.219984 Sb\n-0.000000 0.732351 0.722453 Sb\n-0.000000 0.566615 0.034874 Sb\n0.500001 0.471657 0.491516 Sb\n-0.000000 0.088265 0.493304 Sb\n0.500001 0.027976 0.953423 Sb\n-0.000000 0.316284 0.382392 S\n-0.000000 0.000336 0.819132 S\n0.500001 0.016478 0.345835 S\n0.500001 0.211163 0.601588 S\n0.500001 0.814687 0.604752 S\n0.500001 0.283363 0.909361 S\n-0.000000 0.663202 0.393502 S\n0.500001 0.642035 0.911116 S\n-0.000000 0.119010 0.119437 S\n-0.000000 0.783019 0.118004 S\n-0.000000 0.493600 0.644881 S\n",
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"elements": [
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"density": 4.52893013870578,
"density_atomic": 0.03961504698362874,
"volume": 479.61573812728057,
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"formula_full": "Cd2 Sb6 S11",
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{
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"created_at": "2022-09-04T14:35:54.788752Z",
"updated_at": "2022-09-04T14:35:54.788769Z",
"structure_string": "Ba8 H16 O16\n1.0\n9.361918 0.000000 -0.894328\n0.000000 7.897706 0.000000\n0.044436 0.000000 6.792637\nBa H O\n8 16 16\ndirect\n0.895108 0.144782 0.251655 Ba\n0.395108 0.355219 0.751656 Ba\n0.104893 0.855219 0.748345 Ba\n0.604893 0.644782 0.248345 Ba\n0.317909 0.050266 0.281624 Ba\n0.817909 0.449734 0.781624 Ba\n0.682092 0.949734 0.718376 Ba\n0.182091 0.550266 0.218376 Ba\n0.092638 0.238554 0.555461 H\n0.592638 0.261446 0.055461 H\n0.907363 0.761446 0.444539 H\n0.407363 0.738555 0.944539 H\n0.120398 0.274177 0.936530 H\n0.379602 0.774177 0.563470 H\n0.879602 0.725823 0.063470 H\n0.620398 0.225823 0.436530 H\n0.977020 0.148819 0.780830 H\n0.522981 0.648818 0.719170 H\n0.022981 0.851183 0.219170 H\n0.882508 0.539997 0.313270 H\n0.382508 0.960004 0.813270 H\n0.117492 0.460003 0.686731 H\n0.617492 0.039997 0.186730 H\n0.477019 0.351181 0.280830 H\n0.841087 0.702179 0.525724 O\n0.341087 0.797822 0.025724 O\n0.605519 0.339883 0.490602 O\n0.105519 0.160118 0.990603 O\n0.394482 0.660118 0.509398 O\n0.894481 0.839883 0.009397 O\n0.417293 0.361553 0.152341 O\n0.880651 0.494084 0.177819 O\n0.582708 0.638448 0.847659 O\n0.082708 0.861553 0.347659 O\n0.380651 0.005917 0.677821 O\n0.119349 0.505917 0.822180 O\n0.619349 0.994084 0.322180 O\n0.658914 0.202178 0.974276 O\n0.917293 0.138448 0.652341 O\n0.158914 0.297822 0.474276 O\n",
"nsites": 40,
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"formula_full": "Ba8 H16 O16",
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"formula_anonymous": "AB2C2",
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"spacegroup": 14
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{
"id": "jvasp-44900",
"created_at": "2022-09-04T14:38:07.332281Z",
"updated_at": "2022-09-04T14:38:07.332303Z",
"structure_string": "Li2 Mn4 O8\n1.0\n5.753572 0.034525 0.024412\n2.906685 4.965477 0.024412\n2.906685 1.678176 4.673359\nLi Mn O\n2 4 8\ndirect\n0.121339 0.121340 0.121340 Li\n0.496287 0.496289 0.496287 Li\n0.008235 0.498776 0.498775 Mn\n0.498775 0.498776 0.008236 Mn\n0.498774 0.008238 0.498775 Mn\n0.878917 0.878922 0.878919 Mn\n0.261265 0.261267 0.261266 O\n0.252037 0.715590 0.252038 O\n0.252037 0.252040 0.715589 O\n0.715588 0.252040 0.252038 O\n0.265973 0.752135 0.752133 O\n0.752132 0.752135 0.265974 O\n0.752132 0.265977 0.752133 O\n0.746488 0.746493 0.746490 O\n",
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"volume": 132.57875781780328,
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"formula_full": "Li2 Mn4 O8",
"formula_reduced": "LiMn2O4",
"formula_anonymous": "AB2C4",
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"spacegroup": 160
},
{
"id": "jvasp-43306",
"created_at": "2022-09-04T14:36:08.638521Z",
"updated_at": "2022-09-04T14:36:08.638545Z",
"structure_string": "Ni4 P2 O10\n1.0\n0.000000 5.327171 -0.000000\n2.663585 -2.663585 5.900111\n5.327171 0.000000 0.000000\nNi P O\n4 2 10\ndirect\n0.499999 0.500000 0.000000 Ni\n0.500000 0.000000 0.500000 Ni\n0.000000 0.000000 0.500000 Ni\n0.499999 0.500000 0.500000 Ni\n0.124999 0.750000 0.125001 P\n0.875000 0.250000 0.875000 P\n0.805221 0.110440 0.189687 O\n0.300126 0.610440 0.194780 O\n0.375000 0.250000 0.375000 O\n0.810312 0.610440 0.194780 O\n0.194778 0.889560 0.300128 O\n0.805221 0.110440 0.699873 O\n0.699873 0.389560 0.805221 O\n0.189687 0.389560 0.805221 O\n0.624999 0.750000 0.625001 O\n0.194778 0.889560 0.810314 O\n",
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"formula_full": "Ni4 P2 O10",
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{
"id": "jvasp-87286",
"created_at": "2022-09-04T14:36:20.271177Z",
"updated_at": "2022-09-04T14:36:20.271192Z",
"structure_string": "Ba8 H16 O16\n1.0\n9.361801 0.000000 -0.892206\n0.000000 7.898165 0.000000\n0.043184 0.000000 6.792202\nBa H O\n8 16 16\ndirect\n0.895134 0.144799 0.251644 Ba\n0.395134 0.355201 0.751645 Ba\n0.104865 0.855200 0.748355 Ba\n0.604865 0.644799 0.248355 Ba\n0.317925 0.050262 0.281608 Ba\n0.817925 0.449738 0.781608 Ba\n0.682074 0.949737 0.718391 Ba\n0.182074 0.550262 0.218391 Ba\n0.092656 0.238532 0.555485 H\n0.592656 0.261468 0.055485 H\n0.907343 0.761467 0.444514 H\n0.407343 0.738532 0.944514 H\n0.120476 0.274128 0.936538 H\n0.379523 0.774127 0.563461 H\n0.879523 0.725872 0.063461 H\n0.620476 0.225872 0.436538 H\n0.977026 0.148812 0.780831 H\n0.522973 0.648811 0.719168 H\n0.022974 0.851188 0.219168 H\n0.882459 0.539986 0.313275 H\n0.382459 0.960014 0.813275 H\n0.117540 0.460014 0.686724 H\n0.617540 0.039986 0.186724 H\n0.477026 0.351188 0.280831 H\n0.841096 0.702166 0.525720 O\n0.341097 0.797833 0.025721 O\n0.605576 0.339923 0.490605 O\n0.105576 0.160077 -0.009395 O\n0.394424 0.660076 0.509395 O\n0.894424 0.839923 0.009394 O\n0.417276 0.361556 0.152360 O\n0.880615 0.494090 0.177807 O\n0.582723 0.638444 0.847639 O\n0.082724 0.861555 0.347640 O\n0.380615 0.005910 0.677808 O\n0.119384 0.505909 0.822192 O\n0.619384 0.994090 0.322192 O\n0.658903 0.202167 0.974279 O\n0.917276 0.138444 0.652359 O\n0.158903 0.297833 0.474279 O\n",
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"volume": 502.52684945514034,
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"formula_full": "Ba8 H16 O16",
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"spacegroup": 14
},
{
"id": "jvasp-57036",
"created_at": "2022-09-04T14:36:38.449904Z",
"updated_at": "2022-09-04T14:36:38.449934Z",
"structure_string": "Sr2 Co1 Cl2 O2\n1.0\n3.787746 -0.000164 -0.955196\n-0.241328 3.781054 -0.957624\n0.141813 0.154967 8.549948\nSr Co Cl O\n2 1 2 2\ndirect\n0.391307 0.391305 0.782613 Sr\n0.608693 0.608697 0.217388 Sr\n-0.000001 0.000001 0.999999 Co\n0.813639 0.813634 0.627273 Cl\n0.186361 0.186367 0.372727 Cl\n0.499999 0.000001 0.999999 O\n-0.000000 0.499999 0.000000 O\n",
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],
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"volume": 123.55923900714578,
"volume_molar": 10.629873278564492,
"formula_full": "Sr2 Co1 Cl2 O2",
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"formula_anonymous": "AB2C2D2",
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"spacegroup": 139
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{
"id": "jvasp-122013",
"created_at": "2022-09-04T14:38:53.653237Z",
"updated_at": "2022-09-04T14:38:53.653270Z",
"structure_string": "Li8 Mn2 Co4 O14\n1.0\n4.794660 0.061939 0.995295\n1.486759 4.713398 0.439363\n0.380225 -0.247127 10.252569\nLi Mn Co O\n8 2 4 14\ndirect\n0.074790 0.500022 0.850278 Li\n0.651433 0.500018 0.696885 Li\n0.217229 0.500086 0.565308 Li\n0.781436 0.500059 0.437045 Li\n0.352755 0.499942 0.294649 Li\n0.923719 0.499965 0.152684 Li\n0.498481 0.499961 0.003110 Li\n0.717175 0.000069 0.565517 Li\n-0.001166 0.999976 0.002402 Mn\n0.575291 -0.000028 0.849551 Mn\n0.855650 0.000008 0.288658 Co\n0.427990 -0.000000 0.144032 Co\n0.143770 -0.000006 0.712552 Co\n0.284506 0.000023 0.430869 Co\n0.255792 0.223919 0.001024 O\n0.743316 0.776043 0.000886 O\n0.313108 0.775661 0.860641 O\n0.882829 0.771862 0.724542 O\n0.432210 0.773805 0.572690 O\n0.037421 0.773703 0.419166 O\n0.595957 0.785118 0.284368 O\n0.171244 0.776233 0.140473 O\n0.392804 0.227986 0.724635 O\n0.995022 0.226192 0.572860 O\n0.543184 0.226416 0.419253 O\n0.119528 0.214914 0.284507 O\n0.688233 0.223771 0.140599 O\n0.826310 0.224282 0.860800 O\n",
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"formula_full": "Li8 Mn2 Co4 O14",
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}
]
}