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{
"id": "jvasp-67366",
"created_at": "2022-09-04T14:35:56.531273Z",
"updated_at": "2022-09-04T14:35:56.531297Z",
"structure_string": "Mn1 Be2 Co1\n1.0\n2.544107 0.000000 -0.000000\n0.000000 2.544107 -0.000000\n-0.000000 0.000000 5.554564\nMn Be Co\n1 2 1\ndirect\n0.500001 0.500001 0.760391 Mn\n0.000000 0.000000 0.022885 Be\n0.500001 0.500001 0.238748 Be\n0.000000 0.000000 0.477975 Co\n",
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{
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"structure_string": "Fe4 Rh2 S8\n1.0\n5.845327 -0.031443 3.311951\n1.915477 5.417787 3.317703\n-0.054430 -0.031443 6.718178\nFe Rh S\n4 2 8\ndirect\n0.001389 0.998612 0.001387 Fe\n0.248612 0.251389 0.248611 Fe\n0.625000 0.125001 0.625000 Fe\n0.625000 0.625001 0.624999 Fe\n0.125000 0.625001 0.624999 Rh\n0.625000 0.625001 0.124999 Rh\n0.384845 0.365341 0.384845 S\n0.392091 0.373453 0.861004 S\n0.384846 0.864970 0.384844 S\n0.861005 0.373453 0.392090 S\n0.388996 0.876549 0.857908 S\n0.857910 0.876549 0.388994 S\n0.865155 0.385032 0.865154 S\n0.865155 0.884661 0.865154 S\n",
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{
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"updated_at": "2022-09-04T14:35:56.001500Z",
"structure_string": "Mn1 Be2 Co1\n1.0\n2.544120 -0.000000 -0.000000\n-0.000000 2.544120 -0.000000\n0.000000 0.000000 5.554953\nMn Be Co\n1 2 1\ndirect\n0.500000 0.500000 0.760396 Mn\n0.000000 0.000000 0.022883 Be\n0.500000 0.500000 0.238769 Be\n0.000000 0.000000 0.477951 Co\n",
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"spacegroup": 99
},
{
"id": "jvasp-44383",
"created_at": "2022-09-04T14:38:12.635555Z",
"updated_at": "2022-09-04T14:38:12.635573Z",
"structure_string": "Li2 Ni1 P4 O12\n1.0\n5.102090 0.189836 0.238407\n-2.265140 6.464248 0.182644\n-0.868523 -2.756539 6.462748\nLi Ni P O\n2 1 4 12\ndirect\n0.665048 0.726455 0.569896 Li\n0.334953 0.273546 0.430104 Li\n0.000000 0.000000 0.000000 Ni\n0.341565 0.795427 0.208670 P\n0.860887 0.420194 0.228114 P\n0.139114 0.579807 0.771887 P\n0.658436 0.204574 0.791330 P\n0.285465 0.995334 0.186212 O\n0.934873 0.339811 0.735298 O\n0.029415 0.266259 0.199312 O\n0.696090 0.438294 0.390093 O\n0.303911 0.561707 0.609907 O\n0.714535 0.004667 0.813788 O\n0.065128 0.660189 0.264702 O\n0.660602 0.360293 0.014488 O\n0.339399 0.639708 0.985512 O\n0.598516 0.833454 0.348683 O\n-0.029414 0.733741 0.800687 O\n0.401484 0.166547 0.651317 O\n",
"nsites": 19,
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"elements": [
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],
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"density_atomic": 0.08585872849457556,
"volume": 221.29375001401746,
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"formula_full": "Li2 Ni1 P4 O12",
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{
"id": "jvasp-12111",
"created_at": "2022-09-04T14:35:50.930295Z",
"updated_at": "2022-09-04T14:35:50.930323Z",
"structure_string": "Cr2 P2 S8\n1.0\n6.132601 0.011559 0.184732\n0.123361 6.063230 2.528882\n0.013026 0.007205 6.570618\nCr P S\n2 2 8\ndirect\n0.000000 0.253898 0.746102 Cr\n0.000000 0.746102 0.253898 Cr\n0.835413 0.296475 0.296474 P\n0.164587 0.703526 0.703525 P\n0.298907 0.399072 0.868684 S\n0.701094 0.131316 0.600928 S\n0.701093 0.600929 0.131315 S\n0.298907 0.868685 0.399071 S\n0.807268 0.104773 0.104773 S\n0.192733 0.895228 0.895227 S\n0.852794 0.628766 0.628765 S\n0.147207 0.371235 0.371234 S\n",
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"elements": [
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"formula_full": "Cr2 P2 S8",
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"spacegroup": 12
},
{
"id": "jvasp-43466",
"created_at": "2022-09-04T14:35:56.420327Z",
"updated_at": "2022-09-04T14:35:56.420356Z",
"structure_string": "Li2 Fe3 Sb1 O8\n1.0\n5.964008 0.147028 0.103964\n3.109334 5.091468 0.103964\n3.109334 1.795175 4.765628\nLi Fe Sb O\n2 3 1 8\ndirect\n0.125932 0.125932 0.125931 Li\n0.874068 0.874069 0.874067 Li\n-0.000000 0.500000 0.500000 Fe\n0.500000 -0.000000 0.500000 Fe\n0.500000 0.500001 -0.000001 Fe\n0.500000 0.500000 0.499999 Sb\n0.265920 0.265920 0.265920 O\n0.255030 0.255029 0.719407 O\n0.255030 0.719407 0.255029 O\n0.719407 0.255030 0.255029 O\n0.280592 0.744970 0.744969 O\n0.744970 0.280593 0.744969 O\n0.744970 0.744971 0.280592 O\n0.734079 0.734080 0.734079 O\n",
"nsites": 14,
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"elements": [
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"O"
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"density": 5.099517517255238,
"density_atomic": 0.09971426086991067,
"volume": 140.401181113549,
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"formula_full": "Li2 Fe3 Sb1 O8",
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"formula_anonymous": "AB2C3D8",
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{
"id": "jvasp-92675",
"created_at": "2022-09-04T14:36:11.807205Z",
"updated_at": "2022-09-04T14:36:11.807227Z",
"structure_string": "Pd1 N2 Cl2\n1.0\n0.953119 -0.278197 3.191800\n3.170042 0.723261 0.772640\n-0.607280 9.005593 -1.646032\nPd N Cl\n1 2 2\ndirect\n0.219976 0.005713 -0.001997 Pd\n0.068094 0.617700 0.858902 N\n0.884035 0.881581 0.137095 N\n0.112315 0.714346 0.334200 Cl\n-0.157418 -0.218341 0.661800 Cl\n",
"nsites": 5,
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"elements": [
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],
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"density": 4.0867481855838,
"density_atomic": 0.059927546376304965,
"volume": 83.43408503000173,
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"formula_full": "Pd1 N2 Cl2",
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"formula_anonymous": "AB2C2",
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"spacegroup": 5
},
{
"id": "jvasp-67112",
"created_at": "2022-09-04T14:35:42.120339Z",
"updated_at": "2022-09-04T14:35:42.120364Z",
"structure_string": "Mn1 Be2 Si1\n1.0\n2.961487 0.000000 0.000000\n-0.000000 2.961487 -0.000000\n0.000000 0.000000 4.626757\nMn Be Si\n1 2 1\ndirect\n0.500001 0.500001 0.000000 Mn\n0.000000 0.000000 0.771585 Be\n0.000000 0.000000 0.228415 Be\n0.500001 0.500001 0.500000 Si\n",
"nsites": 4,
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},
{
"id": "jvasp-73377",
"created_at": "2022-09-04T14:35:52.080365Z",
"updated_at": "2022-09-04T14:35:52.080392Z",
"structure_string": "Hf1 Be2 Sb1\n1.0\n3.516393 -0.000000 -0.000000\n-0.000000 3.516393 -0.000000\n0.000000 0.000000 5.519738\nHf Be Sb\n1 2 1\ndirect\n0.500000 0.500000 0.000000 Hf\n0.000000 -0.000000 0.800340 Be\n0.000000 -0.000000 0.199660 Be\n0.500000 0.500000 0.500000 Sb\n",
"nsites": 4,
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"elements": [
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],
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},
{
"id": "jvasp-91639",
"created_at": "2022-09-04T14:36:02.852899Z",
"updated_at": "2022-09-04T14:36:02.852930Z",
"structure_string": "U2 Sn2 Pt4\n1.0\n-2.080449 -3.602697 0.000000\n-2.080449 3.602697 -0.000000\n0.000000 -0.000000 -11.892771\nU Sn Pt\n2 2 4\ndirect\n0.000000 0.000000 0.500000 U\n0.000000 0.000000 0.000000 U\n0.666688 0.333313 0.750000 Sn\n0.333313 0.666688 0.250000 Sn\n0.666684 0.333317 0.128123 Pt\n0.333317 0.666684 0.871877 Pt\n0.333317 0.666684 0.628123 Pt\n0.666684 0.333317 0.371877 Pt\n",
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},
{
"id": "jvasp-119542",
"created_at": "2022-09-04T14:38:35.213445Z",
"updated_at": "2022-09-04T14:38:35.213471Z",
"structure_string": "Li4 Cr2 P4 O14\n1.0\n5.302177 0.025123 0.000959\n-2.442950 6.592284 -0.000445\n-0.001562 -0.000005 8.455035\nLi Cr P O\n4 2 4 14\ndirect\n0.241786 0.901621 0.828567 Li\n0.758215 0.098378 0.328567 Li\n0.414910 0.635112 0.652087 Li\n0.585088 0.364886 0.152086 Li\n0.457872 0.267034 0.510560 Cr\n0.542128 0.732965 0.010561 Cr\n0.172524 0.929979 0.215374 P\n0.827475 0.070019 0.715374 P\n0.166481 0.520944 0.310485 P\n0.833519 0.479056 0.810486 P\n0.636050 0.469598 0.675818 O\n0.363949 0.530400 0.175818 O\n0.883558 0.381991 0.277333 O\n0.116441 0.618006 0.777334 O\n0.832554 0.250442 0.837144 O\n0.167446 0.749557 0.337143 O\n0.109453 0.065663 0.699301 O\n0.296879 0.895705 0.057976 O\n0.372134 0.119833 0.296222 O\n0.627867 0.880166 0.796223 O\n0.274997 0.470861 0.467187 O\n0.890548 0.934337 0.199301 O\n0.703120 0.104293 0.557976 O\n0.725004 0.529137 0.967187 O\n",
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{
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"structure_string": "Ce6 Zr2 O16\n1.0\n7.624079 -0.032576 -0.038004\n-0.032575 7.624079 -0.038004\n-0.027047 -0.027047 5.410048\nCe Zr O\n6 2 16\ndirect\n0.007250 0.003216 0.009204 Ce\n0.000736 0.499264 0.000000 Ce\n0.253217 0.757250 0.509205 Ce\n0.742750 0.246783 0.490797 Ce\n0.496784 0.492749 0.990797 Ce\n0.749265 0.750735 0.500001 Ce\n0.242277 0.257723 0.500001 Zr\n0.507724 0.992277 0.000001 Zr\n0.488079 0.768665 0.227214 O\n0.739302 0.505729 0.253177 O\n0.731335 0.011920 0.772788 O\n0.479764 0.260263 0.696559 O\n0.510263 0.229763 0.196559 O\n0.756031 0.991234 0.260091 O\n0.241234 0.506028 0.760089 O\n0.270237 0.989737 0.803443 O\n0.010699 0.744270 0.246824 O\n0.261923 0.481335 0.272787 O\n0.508766 0.743970 0.739912 O\n0.018665 0.238077 0.727214 O\n0.993972 0.258766 0.239913 O\n0.239736 0.020235 0.303442 O\n0.994271 0.760698 0.746826 O\n0.755730 0.489301 0.753177 O\n",
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],
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}
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}