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{
"id": "jvasp-117354",
"created_at": "2022-09-04T14:38:26.032703Z",
"updated_at": "2022-09-04T14:38:26.032731Z",
"structure_string": "Ho4 Mg2 Ti2 O12\n1.0\n5.602922 0.000000 0.000000\n-0.000000 4.362470 2.977802\n-0.000000 0.021931 9.256101\nHo Mg Ti O\n4 2 2 12\ndirect\n0.068554 0.729582 0.751818 Ho\n0.931446 0.270418 0.248182 Ho\n0.568553 0.270418 0.748182 Ho\n0.431446 0.729582 0.251818 Ho\n0.500000 0.500000 -0.000000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 -0.000000 0.500000 Ti\n0.000000 0.000000 0.000000 Ti\n0.688097 0.358125 0.443631 O\n0.311902 0.641875 0.556369 O\n0.702588 0.753385 0.062351 O\n0.297412 0.246614 0.937649 O\n0.202588 0.246614 0.437649 O\n0.543069 0.128249 0.255995 O\n0.043069 0.871751 0.244005 O\n0.956931 0.128248 0.755994 O\n0.811902 0.358124 0.943631 O\n0.456931 0.871751 0.744005 O\n0.797411 0.753385 0.562351 O\n0.188098 0.641875 0.056369 O\n",
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{
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"updated_at": "2022-09-04T14:35:50.081626Z",
"structure_string": "Y4 Pd4 Pb2\n1.0\n3.648443 0.000000 -0.000000\n0.000000 7.868507 0.000000\n-0.000000 0.000000 7.868507\nY Pd Pb\n4 4 2\ndirect\n0.500000 0.171952 0.671952 Y\n0.500000 0.328048 0.171952 Y\n0.500000 0.671952 0.828049 Y\n0.500000 0.828049 0.328048 Y\n0.000000 0.374742 0.874742 Pd\n0.000000 0.125258 0.374742 Pd\n0.000000 0.874742 0.625258 Pd\n0.000000 0.625258 0.125258 Pd\n0.000000 0.000000 0.000000 Pb\n0.000000 0.500000 0.500000 Pb\n",
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],
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"density_atomic": 0.04426982073458518,
"volume": 225.88751962547795,
"volume_molar": 13.603264391118907,
"formula_full": "Y4 Pd4 Pb2",
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"spacegroup": 127
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{
"id": "jvasp-64111",
"created_at": "2022-09-04T14:36:02.336018Z",
"updated_at": "2022-09-04T14:36:02.336043Z",
"structure_string": "Ba4 Tc1 Cl1\n1.0\n-0.000000 4.833881 4.833881\n4.833881 0.000000 4.833881\n4.833881 4.833881 -0.000000\nBa Tc Cl\n4 1 1\ndirect\n0.122387 0.625871 0.625871 Ba\n0.625871 0.625871 0.625871 Ba\n0.625871 0.122387 0.625871 Ba\n0.625871 0.625871 0.122387 Ba\n0.000000 0.000000 0.000000 Tc\n0.250000 0.250000 0.250000 Cl\n",
"nsites": 6,
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"elements": [
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"Tc",
"Cl"
],
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"density_atomic": 0.026560325335158157,
"volume": 225.90084738373827,
"volume_molar": 22.67344501246916,
"formula_full": "Ba4 Tc1 Cl1",
"formula_reduced": "Ba4TcCl",
"formula_anonymous": "ABC4",
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"spacegroup": 216
},
{
"id": "jvasp-36484",
"created_at": "2022-09-04T14:37:34.106865Z",
"updated_at": "2022-09-04T14:37:34.106882Z",
"structure_string": "Sr3 Sb2\n1.0\n6.090324 -0.000000 -0.000000\n0.000000 6.090324 -0.000000\n0.000000 -0.000000 6.090324\nSr Sb\n3 2\ndirect\n0.000000 0.500000 0.500000 Sr\n0.500000 0.000000 0.500000 Sr\n0.500000 0.500000 0.000000 Sr\n0.000000 0.000000 0.000000 Sb\n0.500000 0.500000 0.500000 Sb\n",
"nsites": 5,
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"elements": [
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],
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"density_atomic": 0.022133434632757434,
"volume": 225.90258055114552,
"volume_molar": 27.208342762524733,
"formula_full": "Sr3 Sb2",
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"formula_anonymous": "A2B3",
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"spacegroup": 221
},
{
"id": "jvasp-52127",
"created_at": "2022-09-04T14:37:01.429477Z",
"updated_at": "2022-09-04T14:37:01.429505Z",
"structure_string": "Nb10 C7\n1.0\n6.356194 -0.004245 -0.003001\n7.935796 13.744925 0.056028\n3.174318 3.675878 2.599239\nNb C\n10 7\ndirect\n0.017384 0.207909 0.956354 Nb\n0.991042 0.804619 0.996406 Nb\n0.508957 0.395381 0.003595 Nb\n0.986692 0.600000 0.026567 Nb\n0.482616 0.207909 0.004102 Nb\n0.991042 0.395381 0.019500 Nb\n0.482617 0.992091 0.043648 Nb\n0.513308 0.600000 0.973435 Nb\n0.508958 0.804619 0.980501 Nb\n0.017385 0.992090 0.995899 Nb\n0.750000 0.801364 0.496590 C\n0.750000 0.600000 0.500001 C\n0.250001 0.802362 0.494095 C\n0.750000 0.398635 0.503412 C\n0.250000 0.397637 0.505906 C\n0.250000 0.200540 0.498651 C\n0.250001 0.999460 0.501350 C\n",
"nsites": 17,
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"elements": [
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],
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"formula_full": "Nb10 C7",
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"formula_anonymous": "A7B10",
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"spacegroup": 12
},
{
"id": "jvasp-34187",
"created_at": "2022-09-04T14:37:08.961753Z",
"updated_at": "2022-09-04T14:37:08.961771Z",
"structure_string": "Nb10 C7\n1.0\n6.356194 -0.004245 -0.003001\n7.935796 13.744925 0.056028\n3.174318 3.675878 2.599239\nNb C\n10 7\ndirect\n0.017384 0.207909 0.956354 Nb\n0.991042 0.804619 0.996406 Nb\n0.508957 0.395381 0.003595 Nb\n0.986692 0.600000 0.026567 Nb\n0.482616 0.207909 0.004102 Nb\n0.991042 0.395381 0.019500 Nb\n0.482617 0.992091 0.043648 Nb\n0.513308 0.600000 0.973435 Nb\n0.508958 0.804619 0.980501 Nb\n0.017385 0.992090 0.995899 Nb\n0.750000 0.801364 0.496590 C\n0.750000 0.600000 0.500001 C\n0.250001 0.802362 0.494095 C\n0.750000 0.398635 0.503412 C\n0.250000 0.397637 0.505906 C\n0.250000 0.200540 0.498651 C\n0.250001 0.999460 0.501350 C\n",
"nsites": 17,
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"elements": [
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],
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"density": 7.4471948607220915,
"density_atomic": 0.07525296856951222,
"volume": 225.90470945072238,
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"formula_full": "Nb10 C7",
"formula_reduced": "Nb10C7",
"formula_anonymous": "A7B10",
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"spacegroup": 12
},
{
"id": "jvasp-34427",
"created_at": "2022-09-04T14:37:26.995251Z",
"updated_at": "2022-09-04T14:37:26.995270Z",
"structure_string": "K2 Al2 Sb2 O7\n1.0\n2.850169 -4.936638 -0.000000\n2.850169 4.936638 0.000000\n-0.000000 -0.000000 8.028296\nK Al Sb O\n2 2 2 7\ndirect\n0.333333 0.666667 0.409165 K\n0.666667 0.333333 0.590835 K\n0.000000 0.000000 0.215752 Al\n0.000000 0.000000 0.784248 Al\n0.333333 0.666667 0.845148 Sb\n0.666667 0.333333 0.154852 Sb\n0.337579 0.168790 0.294294 O\n0.662421 0.831211 0.705706 O\n0.168790 0.337579 0.705706 O\n0.831211 0.168789 0.294294 O\n0.000000 0.000000 0.000000 O\n0.831211 0.662421 0.294294 O\n0.168789 0.831211 0.705706 O\n",
"nsites": 13,
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"elements": [
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"Al",
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"O"
],
"chemical_system": "Al-K-O-Sb",
"density": 3.5844683415365486,
"density_atomic": 0.05754241518163329,
"volume": 225.92030520382838,
"volume_molar": 10.46556829599704,
"formula_full": "K2 Al2 Sb2 O7",
"formula_reduced": "K2Al2Sb2O7",
"formula_anonymous": "A2B2C2D7",
"energy_above_hull": 1.8628029461538465,
"spacegroup": 164
},
{
"id": "jvasp-12602",
"created_at": "2022-09-04T14:37:27.187104Z",
"updated_at": "2022-09-04T14:37:27.187131Z",
"structure_string": "K4 H2 Br2 O2\n1.0\n0.000000 6.642707 0.013242\n4.242655 0.000000 0.000000\n0.000000 -2.618088 -8.022059\nK H Br O\n4 2 2 2\ndirect\n0.711180 0.750001 0.964843 K\n0.288820 0.250000 0.035157 K\n0.294988 0.250000 0.616769 K\n0.705012 0.750001 0.383231 K\n0.846224 0.250000 0.213393 H\n0.153776 0.750001 0.786608 H\n0.820019 0.250000 0.699397 Br\n0.179981 0.750001 0.300604 Br\n0.691245 0.250000 0.172843 O\n0.308756 0.750001 0.827157 O\n",
"nsites": 10,
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"elements": [
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"Br",
"O"
],
"chemical_system": "Br-H-K-O",
"density": 2.5739428808704266,
"density_atomic": 0.044260261248457125,
"volume": 225.93630760253572,
"volume_molar": 13.606202471771283,
"formula_full": "K4 H2 Br2 O2",
"formula_reduced": "K2HBrO",
"formula_anonymous": "ABCD2",
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"spacegroup": 11
},
{
"id": "jvasp-18366",
"created_at": "2022-09-04T14:38:14.244928Z",
"updated_at": "2022-09-04T14:38:14.244959Z",
"structure_string": "K2 Ru1 Cl6\n1.0\n5.920610 -0.000000 3.418266\n1.973537 5.582005 3.418266\n-0.000000 -0.000000 6.836531\nK Ru Cl\n2 1 6\ndirect\n0.750001 0.749999 0.750001 K\n0.250000 0.250000 0.250000 K\n0.000000 0.000000 0.000000 Ru\n0.242340 0.757660 0.757661 Cl\n0.242340 0.757660 0.242340 Cl\n0.757661 0.242339 0.757661 Cl\n0.757661 0.242339 0.242340 Cl\n0.757661 0.757660 0.242340 Cl\n0.242340 0.242339 0.757661 Cl\n",
"nsites": 9,
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],
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"volume": 225.9396558755946,
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"formula_full": "K2 Ru1 Cl6",
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"spacegroup": 225
},
{
"id": "jvasp-112075",
"created_at": "2022-09-04T14:38:42.393732Z",
"updated_at": "2022-09-04T14:38:42.393760Z",
"structure_string": "Sn1 H12 C7 O4\n1.0\n5.036731 0.064214 -0.153047\n-0.789998 6.229083 -0.617983\n-0.038330 0.130894 7.177848\nSn H C O\n1 12 7 4\ndirect\n0.869387 0.647669 0.643925 Sn\n0.850644 0.240430 0.490554 H\n0.029063 0.421676 0.343729 H\n0.089755 0.905528 0.934183 H\n0.957270 0.068515 0.767465 H\n0.265724 -0.042430 0.724859 H\n0.186565 0.351526 0.557101 H\n0.530118 0.422639 0.205808 H\n0.831954 0.135878 0.145523 H\n0.599987 0.000808 0.975983 H\n0.288645 0.889047 0.205432 H\n0.399228 0.103851 0.364488 H\n0.297288 0.298354 0.029956 H\n0.471597 0.989335 0.259063 C\n0.618129 0.105275 0.106896 C\n0.509654 0.318117 0.073956 C\n0.666005 0.437036 0.931566 C\n-0.001185 0.379808 0.486989 C\n0.070183 0.932938 0.786164 C\n0.639828 0.852740 0.366596 C\n0.526197 0.756410 0.503150 O\n0.535901 0.529258 0.806111 O\n0.917256 0.448026 0.928462 O\n0.881116 0.836397 0.337403 O\n",
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"volume": 225.9517020937019,
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"formula_full": "Sn1 H12 C7 O4",
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{
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"created_at": "2022-09-04T14:38:14.626463Z",
"updated_at": "2022-09-04T14:38:14.626481Z",
"structure_string": "Na2 Ca2 Ta3 O10\n1.0\n3.941722 0.000000 -0.529862\n-0.071227 3.941078 -0.529862\n-0.049402 -0.050302 14.558953\nNa Ca Ta O\n2 2 3 10\ndirect\n0.711667 0.711668 0.423335 Na\n0.288333 0.288333 0.576665 Na\n0.576527 0.576528 0.153055 Ca\n0.423472 0.423473 0.846945 Ca\n0.855847 0.855849 0.711698 Ta\n0.000000 0.000000 0.000000 Ta\n0.144152 0.144152 0.288302 Ta\n0.069076 0.069076 0.138152 O\n0.790621 0.790623 0.581244 O\n0.930923 0.930925 0.861848 O\n0.633716 0.133716 0.267432 O\n0.133716 0.633716 0.267432 O\n0.366283 0.866285 0.732568 O\n0.866284 0.366285 0.732568 O\n0.209378 0.209378 0.418756 O\n0.500000 0.000000 0.000000 O\n-0.000000 0.500000 0.000000 O\n",
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"volume": 225.95788396825424,
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"formula_full": "Na2 Ca2 Ta3 O10",
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},
{
"id": "jvasp-46099",
"created_at": "2022-09-04T14:38:02.491789Z",
"updated_at": "2022-09-04T14:38:02.491820Z",
"structure_string": "Mg4 Sn4 O12\n1.0\n5.316359 -0.000000 0.000000\n0.000000 5.437297 0.000000\n0.000000 0.000000 7.816916\nMg Sn O\n4 4 12\ndirect\n0.998066 0.958152 0.750000 Mg\n0.501935 0.458152 0.750000 Mg\n0.498066 0.541848 0.250000 Mg\n0.001935 0.041848 0.250000 Mg\n0.000000 0.500000 0.000000 Sn\n0.000000 0.500000 0.500000 Sn\n0.500000 0.000000 0.500000 Sn\n0.500000 0.000000 0.000000 Sn\n0.830162 0.824719 0.071954 O\n0.669838 0.324719 0.428046 O\n0.669838 0.324719 0.071954 O\n0.635294 0.088538 0.750000 O\n0.364706 0.911462 0.250000 O\n0.169838 0.175281 0.571955 O\n0.330162 0.675282 0.571955 O\n0.169838 0.175281 0.928046 O\n0.830162 0.824719 0.428046 O\n0.135294 0.411462 0.250000 O\n0.330162 0.675282 0.928046 O\n0.864707 0.588538 0.750000 O\n",
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"volume": 225.9606425966483,
"volume_molar": 6.80383397968534,
"formula_full": "Mg4 Sn4 O12",
"formula_reduced": "MgSnO3",
"formula_anonymous": "ABC3",
"energy_above_hull": 1.00405625,
"spacegroup": 62
}
]
}