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{
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{
"id": "jvasp-49658",
"created_at": "2022-09-04T14:37:07.781928Z",
"updated_at": "2022-09-04T14:37:07.781962Z",
"structure_string": "Ca2 Pr2 Mn4 O12\n1.0\n5.409391 0.000000 0.000000\n0.000000 5.434340 0.000000\n0.000000 0.000000 7.636362\nCa Pr Mn O\n2 2 4 12\ndirect\n0.492181 0.710884 0.000000 Ca\n0.992181 0.289116 0.500000 Ca\n0.006832 0.217082 0.000000 Pr\n0.506832 0.782918 0.500000 Pr\n0.000376 0.749085 0.750388 Mn\n0.000376 0.749085 0.249611 Mn\n0.500376 0.250915 0.250388 Mn\n0.500376 0.250915 0.749611 Mn\n0.784795 0.034680 0.710904 O\n0.719039 0.531381 0.284856 O\n0.719039 0.531381 0.715144 O\n0.565977 0.263752 0.000000 O\n0.426566 0.239378 0.500000 O\n0.219039 0.468619 0.784856 O\n0.284795 0.965320 0.210904 O\n0.219039 0.468619 0.215144 O\n0.784795 0.034680 0.289096 O\n0.065978 0.736248 0.500000 O\n0.284795 0.965320 0.789096 O\n0.926566 0.760622 0.000000 O\n",
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{
"id": "jvasp-48139",
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"updated_at": "2022-09-04T14:36:56.067188Z",
"structure_string": "Li4 Ni4 C4 O16\n1.0\n0.000000 3.057665 0.009619\n9.164823 0.000000 0.000000\n0.000000 -2.647047 -9.044237\nLi Ni C O\n4 4 4 16\ndirect\n0.408082 0.602113 0.184367 Li\n0.591919 0.102113 0.315633 Li\n0.408082 0.897887 0.684368 Li\n0.591918 0.397887 0.815633 Li\n0.782887 0.881129 0.059559 Ni\n0.217114 0.381130 0.440441 Ni\n0.782887 0.618870 0.559560 Ni\n0.217114 0.118870 0.940441 Ni\n0.065847 0.661128 0.866302 C\n0.934154 0.161128 0.633699 C\n0.065847 0.838872 0.366302 C\n0.934154 0.338872 0.133698 C\n0.147396 0.527351 0.869352 O\n0.096606 0.233208 0.757775 O\n0.903395 0.733208 0.742225 O\n0.852605 0.027351 0.630648 O\n0.372617 0.493231 0.610671 O\n0.844289 0.234786 0.507369 O\n0.155712 0.765213 0.492631 O\n0.372617 0.006769 0.110670 O\n0.147396 0.972649 0.369352 O\n0.096606 0.266792 0.257775 O\n0.903395 0.766792 0.242225 O\n0.852605 0.472649 0.130648 O\n0.627384 0.993230 0.889330 O\n0.844289 0.265213 0.007369 O\n0.627384 0.506769 0.389330 O\n0.155712 0.734786 0.992631 O\n",
"nsites": 28,
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"volume": 253.2129240606158,
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"formula_full": "Li4 Ni4 C4 O16",
"formula_reduced": "LiNiCO4",
"formula_anonymous": "ABCD4",
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"spacegroup": 14
},
{
"id": "jvasp-17300",
"created_at": "2022-09-04T14:38:30.113578Z",
"updated_at": "2022-09-04T14:38:30.113595Z",
"structure_string": "Ba1 Mn2 As2\n1.0\n3.741071 0.000000 -1.101501\n-0.324321 3.726987 -1.101501\n0.113057 0.123322 7.287699\nBa Mn As\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Ba\n0.250001 0.750000 0.500000 Mn\n0.750000 0.250000 0.500000 Mn\n0.644802 0.644802 0.289604 As\n0.355199 0.355198 0.710397 As\n",
"nsites": 5,
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"elements": [
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],
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"density": 6.4242664103822245,
"density_atomic": 0.04871955435779462,
"volume": 102.62819654055502,
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"formula_full": "Ba1 Mn2 As2",
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"formula_anonymous": "AB2C2",
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"spacegroup": 139
},
{
"id": "jvasp-17278",
"created_at": "2022-09-04T14:38:30.390600Z",
"updated_at": "2022-09-04T14:38:30.390627Z",
"structure_string": "Hf2 Si2 Se2\n1.0\n3.625738 0.000000 0.000000\n-0.000000 3.625738 0.000000\n-0.000000 0.000000 8.381503\nHf Si Se\n2 2 2\ndirect\n0.500000 0.000000 0.746003 Hf\n0.000000 0.500000 0.253997 Hf\n0.500000 0.500000 0.000000 Si\n0.000000 0.000000 0.000000 Si\n0.000000 0.500000 0.623779 Se\n0.500000 0.000000 0.376221 Se\n",
"nsites": 6,
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"elements": [
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],
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"density": 8.606458176094106,
"density_atomic": 0.054454842847284496,
"volume": 110.18303765611184,
"volume_molar": 11.0589627021581,
"formula_full": "Hf2 Si2 Se2",
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"spacegroup": 129
},
{
"id": "jvasp-17497",
"created_at": "2022-09-04T14:38:03.638971Z",
"updated_at": "2022-09-04T14:38:03.638997Z",
"structure_string": "Sm3 Pb1 C1\n1.0\n5.768857 0.000000 0.000000\n0.000000 5.768857 0.000000\n-0.000000 -0.000000 5.768857\nSm Pb C\n3 1 1\ndirect\n0.000000 0.500000 0.500000 Sm\n0.500000 0.500000 0.000000 Sm\n0.500000 0.000000 0.500000 Sm\n0.500000 0.500000 0.500000 Pb\n0.000000 0.000000 0.000000 C\n",
"nsites": 5,
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],
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"density": 5.797529540513403,
"density_atomic": 0.026043580020799338,
"volume": 191.9858942590389,
"volume_molar": 23.12332158324816,
"formula_full": "Sm3 Pb1 C1",
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"spacegroup": 221
},
{
"id": "jvasp-75875",
"created_at": "2022-09-04T14:35:50.108951Z",
"updated_at": "2022-09-04T14:35:50.108979Z",
"structure_string": "Hf1 As1 Pd1\n1.0\n-0.000000 3.151858 3.151858\n3.151858 0.000000 3.151858\n3.151858 3.151858 -0.000000\nHf As Pd\n1 1 1\ndirect\n0.750000 0.750000 0.750000 Hf\n0.500000 0.500000 0.500000 As\n0.000000 0.000000 0.000000 Pd\n",
"nsites": 3,
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"volume": 62.62243128872784,
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"formula_full": "Hf1 As1 Pd1",
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"spacegroup": 216
},
{
"id": "jvasp-15026",
"created_at": "2022-09-04T14:36:59.962932Z",
"updated_at": "2022-09-04T14:36:59.962942Z",
"structure_string": "U2 Sb4\n1.0\n4.318024 0.000000 0.000000\n-0.000000 4.318024 -0.000000\n-0.000000 0.000000 8.760615\nU Sb\n2 4\ndirect\n0.500000 0.000000 0.279601 U\n0.000000 0.500000 0.720399 U\n0.000000 0.000000 0.000000 Sb\n0.500000 0.500000 0.000000 Sb\n0.500000 0.000000 0.640002 Sb\n0.000000 0.500000 0.359998 Sb\n",
"nsites": 6,
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"elements": [
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],
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"density": 9.790723788632254,
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"volume": 163.3445687564135,
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"formula_full": "U2 Sb4",
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"spacegroup": 129
},
{
"id": "jvasp-10924",
"created_at": "2022-09-04T14:37:19.240486Z",
"updated_at": "2022-09-04T14:37:19.240508Z",
"structure_string": "Mg2 Mn4 O10\n1.0\n0.000000 4.478341 -0.000128\n3.490365 0.000000 0.000000\n0.000000 -0.000397 -11.446555\nMg Mn O\n2 4 10\ndirect\n0.092230 0.499999 0.750008 Mg\n0.907770 0.000000 0.249993 Mg\n0.550404 0.000000 0.900830 Mn\n0.449595 0.499999 0.099171 Mn\n0.449597 0.499999 0.400826 Mn\n0.550403 0.000000 0.599174 Mn\n0.594255 0.499999 0.249998 O\n0.405745 0.000000 0.750002 O\n0.432736 0.499999 0.923859 O\n0.567263 0.000000 0.076142 O\n0.432723 0.499999 0.576145 O\n0.567277 0.000000 0.423856 O\n0.923419 0.000000 0.633992 O\n0.076581 0.499999 0.366009 O\n0.076576 0.499999 0.133982 O\n0.923423 0.000000 0.866019 O\n",
"nsites": 16,
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"elements": [
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],
"chemical_system": "Mg-Mn-O",
"density": 3.9754960841093934,
"density_atomic": 0.0894246354241335,
"volume": 178.92161286555267,
"volume_molar": 6.734319610516158,
"formula_full": "Mg2 Mn4 O10",
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"spacegroup": 59
},
{
"id": "jvasp-98154",
"created_at": "2022-09-04T14:36:14.590521Z",
"updated_at": "2022-09-04T14:36:14.590548Z",
"structure_string": "B12 H24 N12 Cl24\n1.0\n10.245741 0.000000 0.000000\n0.000000 11.946005 0.000000\n0.000000 0.000000 8.105349\nB H N Cl\n12 24 12 24\ndirect\n0.537388 0.250000 0.795275 B\n0.667864 0.364700 0.036461 B\n0.832136 0.635300 0.536461 B\n0.332136 0.864700 0.963539 B\n0.832136 0.864700 0.536461 B\n0.332136 0.635300 0.963539 B\n0.167864 0.135300 0.463539 B\n0.667864 0.135300 0.036461 B\n0.962612 0.750000 0.295275 B\n0.462612 0.750000 0.204725 B\n0.037388 0.250000 0.704725 B\n0.167864 0.364700 0.463539 B\n0.809476 0.630355 0.275549 H\n0.554117 0.426404 0.836696 H\n0.945883 0.573596 0.336696 H\n0.445883 0.926404 0.163304 H\n0.945883 0.926404 0.336696 H\n0.445883 0.573596 0.163304 H\n0.054117 0.426404 0.663304 H\n0.554117 0.073596 0.836696 H\n0.190524 0.130355 0.724452 H\n0.690524 0.369646 0.775549 H\n0.309476 0.869646 0.224451 H\n0.054117 0.073596 0.663304 H\n0.309476 0.630355 0.224451 H\n0.809476 0.869646 0.275549 H\n0.828297 0.250000 0.026600 H\n0.328297 0.250000 0.473400 H\n0.671703 0.750000 0.526600 H\n0.756275 0.250000 0.206215 H\n0.171703 0.750000 0.973400 H\n0.243725 0.750000 0.793785 H\n0.743725 0.750000 0.706215 H\n0.690524 0.130355 0.775549 H\n0.190524 0.369646 0.724452 H\n0.256275 0.250000 0.293785 H\n0.887084 0.856900 0.355101 N\n0.612916 0.356900 0.855101 N\n0.887084 0.643101 0.355101 N\n0.387084 0.856900 0.144899 N\n0.387084 0.643101 0.144899 N\n0.112916 0.143101 0.644899 N\n0.612916 0.143101 0.855101 N\n0.763473 0.750000 0.581502 N\n0.263473 0.750000 0.918499 N\n0.236527 0.250000 0.418499 N\n0.736527 0.250000 0.081501 N\n0.112916 0.356900 0.644899 N\n0.707036 0.522688 0.535823 Cl\n0.792964 0.477313 0.035823 Cl\n0.292964 0.022688 0.464177 Cl\n0.368030 0.250000 0.874072 Cl\n0.631969 0.750000 0.125929 Cl\n0.207036 0.977313 0.964178 Cl\n0.131970 0.750000 0.374071 Cl\n0.538496 0.250000 0.565008 Cl\n0.038496 0.250000 0.934992 Cl\n0.868030 0.250000 0.625929 Cl\n0.707036 0.977313 0.535823 Cl\n0.792964 0.022688 0.035823 Cl\n0.292964 0.477313 0.464177 Cl\n0.035609 0.105286 0.315159 Cl\n0.535609 0.394714 0.184841 Cl\n0.964391 0.605287 0.684841 Cl\n0.464391 0.894714 0.815159 Cl\n0.964391 0.894714 0.684841 Cl\n0.464391 0.605287 0.815159 Cl\n0.035609 0.394714 0.315159 Cl\n0.535609 0.105286 0.184841 Cl\n0.461504 0.750000 0.434992 Cl\n0.207036 0.522688 0.964178 Cl\n0.961504 0.750000 0.065008 Cl\n",
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],
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"formula_full": "B12 H24 N12 Cl24",
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{
"id": "jvasp-95480",
"created_at": "2022-09-04T14:35:41.994647Z",
"updated_at": "2022-09-04T14:35:41.994679Z",
"structure_string": "Rb6 Si10 O23\n1.0\n9.611258 0.000000 -0.000000\n-4.805630 8.323594 -0.000000\n-0.000000 -0.000000 8.228410\nRb Si O\n6 10 23\ndirect\n0.253109 -0.000000 0.500000 Rb\n0.746891 0.746891 0.500000 Rb\n-0.000000 0.239748 0.000000 Rb\n0.239748 -0.000000 0.000000 Rb\n0.760251 0.760251 0.000000 Rb\n-0.000000 0.253109 0.500000 Rb\n0.333333 0.666667 0.802606 Si\n0.605240 -0.000000 0.698581 Si\n0.605240 -0.000000 0.301419 Si\n0.394760 0.394760 0.698581 Si\n-0.000000 0.605239 0.698581 Si\n0.394760 0.394760 0.301419 Si\n0.333333 0.666667 0.197394 Si\n0.666667 0.333333 0.197394 Si\n-0.000000 0.605239 0.301419 Si\n0.666667 0.333333 0.802606 Si\n0.569403 0.149814 0.263284 O\n0.247736 0.247736 0.784505 O\n0.569403 0.149814 0.736716 O\n0.430597 0.580411 0.736716 O\n-0.000000 0.625149 0.500000 O\n0.419589 0.850186 0.736716 O\n-0.000000 0.752263 0.215495 O\n0.625149 -0.000000 0.500000 O\n0.752264 -0.000000 0.215495 O\n0.419589 0.850186 0.263284 O\n0.374851 0.374851 0.500000 O\n0.850186 0.419589 0.736716 O\n0.850186 0.419589 0.263284 O\n0.580411 0.430597 0.263284 O\n0.580411 0.430597 0.736716 O\n0.752264 -0.000000 0.784505 O\n0.149814 0.569403 0.736716 O\n0.430597 0.580411 0.263284 O\n-0.000000 0.752263 0.784505 O\n0.247736 0.247736 0.215495 O\n0.333333 0.666667 0.000000 O\n0.666667 0.333333 0.000000 O\n0.149814 0.569403 0.263284 O\n",
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],
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"volume": 658.2745232039241,
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"formula_full": "Rb6 Si10 O23",
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"formula_anonymous": "A6B10C23",
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{
"id": "jvasp-78817",
"created_at": "2022-09-04T14:37:10.807506Z",
"updated_at": "2022-09-04T14:37:10.807532Z",
"structure_string": "Pu1 O2\n1.0\n-2.689794 -2.689794 0.000000\n-2.689794 0.000000 -2.689794\n-0.000000 -2.689794 -2.689794\nPu O\n1 2\ndirect\n0.000000 0.000000 0.000000 Pu\n0.250000 0.250000 0.250000 O\n0.749999 0.749999 0.749999 O\n",
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{
"id": "jvasp-78966",
"created_at": "2022-09-04T14:37:12.444877Z",
"updated_at": "2022-09-04T14:37:12.444903Z",
"structure_string": "Pu1 O2\n1.0\n-2.689794 -2.689794 0.000000\n-2.689794 0.000000 -2.689794\n-0.000000 -2.689794 -2.689794\nPu O\n1 2\ndirect\n0.000000 0.000000 0.000000 Pu\n0.250000 0.250000 0.250000 O\n0.749999 0.749999 0.749999 O\n",
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]
}