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{
"id": "jvasp-50469",
"created_at": "2022-09-04T14:36:32.887542Z",
"updated_at": "2022-09-04T14:36:32.887564Z",
"structure_string": "Li2 Ti1 Te3 O12\n1.0\n0.000000 4.923848 0.027310\n8.466203 0.000000 0.000000\n0.000000 -0.096804 -5.180749\nLi Ti Te O\n2 1 3 12\ndirect\n0.000000 0.695738 0.500000 Li\n0.500001 0.823293 0.500000 Li\n0.000000 0.906490 0.000000 Ti\n0.500000 0.589217 -0.000000 Te\n0.000000 0.080332 0.500000 Te\n0.500001 0.388725 0.500000 Te\n0.797631 0.065954 0.806561 O\n0.287386 0.567476 0.670190 O\n0.205547 0.908958 0.675494 O\n0.248940 0.242631 0.647735 O\n0.751061 0.242631 0.352265 O\n0.202370 0.065954 0.193439 O\n0.712615 0.567476 0.329810 O\n0.709015 0.418655 0.820783 O\n0.290987 0.418655 0.179217 O\n0.259815 0.741037 0.143868 O\n0.794455 0.908958 0.324506 O\n0.740187 0.741037 0.856132 O\n",
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{
"id": "jvasp-99729",
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"updated_at": "2022-09-04T14:36:32.918891Z",
"structure_string": "Rb2 Tl1 Hg1 Br6\n1.0\n6.933829 0.000000 4.003248\n2.311276 6.537277 4.003248\n0.000000 0.000000 8.006497\nRb Tl Hg Br\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.000000 0.000000 0.000000 Tl\n0.500000 0.500000 0.500000 Hg\n0.746004 0.253997 0.253997 Br\n0.253997 0.253997 0.746004 Br\n0.253997 0.746004 0.746004 Br\n0.253997 0.746004 0.253997 Br\n0.746004 0.253997 0.746004 Br\n0.746004 0.746004 0.253997 Br\n",
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"volume": 362.92138510946506,
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"formula_full": "Rb2 Tl1 Hg1 Br6",
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"formula_anonymous": "ABC2D6",
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{
"id": "jvasp-52941",
"created_at": "2022-09-04T14:36:37.711988Z",
"updated_at": "2022-09-04T14:36:37.712000Z",
"structure_string": "Sr2 B5 H2 O11\n1.0\n4.021415 4.054197 -3.124082\n-4.021415 4.054197 3.124082\n0.016811 0.000000 6.378080\nSr B H O\n2 5 2 11\ndirect\n0.838086 0.243831 0.086048 Sr\n0.243831 0.838087 0.913951 Sr\n0.749860 0.897658 0.743962 B\n0.897658 0.749860 0.256038 B\n0.653373 0.653373 0.500000 B\n0.809460 0.336791 0.496091 B\n0.336790 0.809460 0.503909 B\n0.301481 0.373652 0.744883 H\n0.373652 0.301482 0.255117 H\n0.497522 0.911251 0.665483 O\n0.911251 0.497523 0.334516 O\n0.899464 0.899464 -0.000000 O\n0.799668 0.693057 0.737061 O\n0.401203 0.690197 0.416209 O\n0.108137 0.825012 0.450104 O\n0.825012 0.108137 0.549896 O\n0.690197 0.401203 0.583791 O\n0.386151 0.243313 0.916092 O\n0.693057 0.799668 0.262939 O\n0.243313 0.386151 0.083908 O\n",
"nsites": 20,
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"elements": [
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"chemical_system": "B-H-O-Sr",
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"density_atomic": 0.09597054033442558,
"volume": 208.39728452404893,
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"formula_full": "Sr2 B5 H2 O11",
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"formula_anonymous": "A2B2C5D11",
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{
"id": "jvasp-90178",
"created_at": "2022-09-04T14:36:18.784569Z",
"updated_at": "2022-09-04T14:36:18.784585Z",
"structure_string": "Pr2 Mn2 Se2 O3\n1.0\n4.097284 -0.000000 0.000000\n-0.000000 4.097284 0.000000\n-2.048643 -2.048643 9.444780\nPr Mn Se O\n2 2 2 3\ndirect\n0.313465 0.313465 0.626931 Pr\n0.686535 0.686535 0.373069 Pr\n-0.000000 0.499999 -0.000000 Mn\n0.499999 -0.000000 -0.000000 Mn\n0.900477 0.900477 0.800954 Se\n0.099523 0.099523 0.199046 Se\n0.750000 0.250000 0.500000 O\n0.250000 0.750000 0.500000 O\n0.499999 0.499999 -0.000000 O\n",
"nsites": 9,
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"elements": [
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],
"chemical_system": "Mn-O-Pr-Se",
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"density_atomic": 0.056762109566570906,
"volume": 158.55647488655706,
"volume_molar": 10.609437890847241,
"formula_full": "Pr2 Mn2 Se2 O3",
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"formula_anonymous": "A2B2C2D3",
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{
"id": "jvasp-102203",
"created_at": "2022-09-04T14:36:33.259828Z",
"updated_at": "2022-09-04T14:36:33.259846Z",
"structure_string": "K1 Zn1 Cu1 Te2\n1.0\n4.113090 -0.004160 -6.916930\n-0.314299 4.101066 -6.916930\n0.003858 0.004160 8.047447\nK Zn Cu Te\n1 1 1 2\ndirect\n0.000000 0.000000 0.000000 K\n0.750000 0.250000 0.500001 Zn\n0.250000 0.750001 0.500001 Cu\n0.637885 0.637885 0.000001 Te\n0.362115 0.362116 0.000000 Te\n",
"nsites": 5,
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"elements": [
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"density": 5.168952599222568,
"density_atomic": 0.03677249550687897,
"volume": 135.97119072499873,
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"formula_full": "K1 Zn1 Cu1 Te2",
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},
{
"id": "jvasp-58136",
"created_at": "2022-09-04T14:37:02.684825Z",
"updated_at": "2022-09-04T14:37:02.684852Z",
"structure_string": "Ba1 Mg1 Ti4 O8\n1.0\n2.720922 -4.712775 -0.000000\n2.720922 4.712775 -0.000000\n0.000000 0.000000 7.303613\nBa Mg Ti O\n1 1 4 8\ndirect\n0.000000 0.000000 0.000000 Ba\n0.000000 0.000000 0.500000 Mg\n0.333333 0.666667 0.740933 Ti\n0.666667 0.333333 0.740933 Ti\n0.333333 0.666667 0.259067 Ti\n0.666667 0.333333 0.259067 Ti\n0.312645 0.312645 0.674418 O\n0.687354 0.000000 0.674418 O\n0.000000 0.687354 0.674418 O\n0.687354 0.687354 0.325582 O\n0.000000 0.312645 0.325582 O\n0.312645 0.000000 0.325582 O\n0.333333 0.666667 0.000000 O\n0.666667 0.333333 0.000000 O\n",
"nsites": 14,
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"elements": [
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],
"chemical_system": "Ba-Mg-O-Ti",
"density": 4.2650052945461185,
"density_atomic": 0.0747424774320949,
"volume": 187.3098200781382,
"volume_molar": 8.057186444577301,
"formula_full": "Ba1 Mg1 Ti4 O8",
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"formula_anonymous": "ABC4D8",
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"spacegroup": 162
},
{
"id": "jvasp-21296",
"created_at": "2022-09-04T14:37:00.408804Z",
"updated_at": "2022-09-04T14:37:00.408838Z",
"structure_string": "Ca2 Ti2 Si4 O12\n1.0\n5.029304 -0.071578 0.959845\n1.073100 6.645075 0.771951\n-0.163521 0.195257 6.770496\nCa Ti Si O\n2 2 4 12\ndirect\n0.750000 0.301366 0.698635 Ca\n0.250001 0.698633 0.301368 Ca\n0.249999 0.070716 0.929286 Ti\n0.749999 0.929285 0.070715 Ti\n0.272637 0.195233 0.392709 Si\n0.227362 0.607292 0.804768 Si\n0.772637 0.392708 0.195234 Si\n0.727363 0.804767 0.607293 Si\n0.653179 0.966071 0.771148 O\n0.846821 0.228852 0.033929 O\n0.672249 0.623070 0.117513 O\n0.827749 0.882488 0.376930 O\n0.327750 0.376928 0.882488 O\n0.972274 0.618776 0.673956 O\n0.027725 0.381223 0.326046 O\n0.472275 0.673954 0.618779 O\n0.346820 0.033929 0.228853 O\n0.527725 0.326046 0.381223 O\n0.172250 0.117511 0.623072 O\n0.153180 0.771148 0.966072 O\n",
"nsites": 20,
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"elements": [
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],
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"density": 3.5084994771100155,
"density_atomic": 0.08799494617872519,
"volume": 227.28578024672356,
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"formula_full": "Ca2 Ti2 Si4 O12",
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{
"id": "jvasp-44445",
"created_at": "2022-09-04T14:36:54.870233Z",
"updated_at": "2022-09-04T14:36:54.870245Z",
"structure_string": "Li4 Nb4 Cr4 O16\n1.0\n6.133253 0.000079 0.000156\n-0.000072 6.133254 0.000076\n-0.000089 -0.000371 8.278648\nLi Nb Cr O\n4 4 4 16\ndirect\n0.760800 -0.000000 -0.000002 Li\n0.239196 -0.000001 0.500000 Li\n0.000000 0.239198 0.250002 Li\n0.000002 0.760803 0.750002 Li\n0.754892 0.245103 0.625000 Nb\n0.245112 0.245115 0.875001 Nb\n0.754892 0.754893 0.375000 Nb\n0.245106 0.754890 0.125001 Nb\n0.499999 0.751215 0.750000 Cr\n0.248784 0.500002 0.500000 Cr\n0.751215 0.499998 0.000001 Cr\n0.500002 0.248785 0.250001 Cr\n0.018304 0.739743 0.495073 O\n-0.018308 0.739740 0.004929 O\n0.512848 0.735087 0.994727 O\n0.487147 0.735087 0.505272 O\n0.264913 0.512849 0.744729 O\n0.735088 0.512849 0.755274 O\n0.264912 0.487157 0.255271 O\n0.260260 0.018311 0.245072 O\n0.487155 0.264910 0.494731 O\n0.512851 0.264914 0.005273 O\n0.018309 0.260260 0.504927 O\n-0.018306 0.260254 -0.004927 O\n0.739741 -0.018307 0.745073 O\n0.739743 0.018303 0.254927 O\n0.735085 0.487145 0.244728 O\n0.260255 -0.018306 0.754927 O\n",
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],
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"density_atomic": 0.08991181880999717,
"volume": 311.4162339343837,
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"formula_full": "Li4 Nb4 Cr4 O16",
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"spacegroup": 95
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{
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"created_at": "2022-09-04T14:36:40.338208Z",
"updated_at": "2022-09-04T14:36:40.338232Z",
"structure_string": "Mn2 H4 S2 O10\n1.0\n3.069704 3.946828 -1.607439\n-3.069704 3.946828 1.607439\n0.115112 0.000000 7.809456\nMn H S O\n2 4 2 10\ndirect\n0.500000 0.500000 0.500000 Mn\n0.500000 0.500000 0.000000 Mn\n0.414052 0.149789 0.790717 H\n0.149789 0.414052 0.709283 H\n0.585948 0.850211 0.209283 H\n0.850211 0.585948 0.290717 H\n0.841488 0.841489 0.750000 S\n0.158512 0.158512 0.250000 S\n0.377316 0.162601 0.163127 O\n0.162601 0.377316 0.336873 O\n0.622684 0.837399 0.836873 O\n0.837399 0.622685 0.663127 O\n0.113176 0.782077 0.899446 O\n0.886824 0.217924 0.100554 O\n0.782076 0.113177 0.600554 O\n0.354442 0.354442 0.750000 O\n0.217924 0.886824 0.399446 O\n0.645558 0.645558 0.250000 O\n",
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"formula_full": "Mn2 H4 S2 O10",
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{
"id": "jvasp-105088",
"created_at": "2022-09-04T14:36:54.415925Z",
"updated_at": "2022-09-04T14:36:54.415945Z",
"structure_string": "K1 Cu1 I1 O6\n1.0\n5.131521 -0.000000 0.000000\n-2.565760 4.444028 0.000000\n-0.000000 -0.000000 5.877180\nK Cu I O\n1 1 1 6\ndirect\n0.000000 0.000000 0.000000 K\n0.333333 0.666667 0.500000 Cu\n0.666667 0.333333 0.500000 I\n0.386267 0.007875 0.685776 O\n0.992125 0.378391 0.685776 O\n0.621609 0.613733 0.685776 O\n0.992125 0.613733 0.314224 O\n0.621609 0.007875 0.314224 O\n0.386267 0.378391 0.314224 O\n",
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"formula_full": "K1 Cu1 I1 O6",
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},
{
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"created_at": "2022-09-04T14:36:42.763630Z",
"updated_at": "2022-09-04T14:36:42.763648Z",
"structure_string": "Ga1 Ag1 Sn1 Se4\n1.0\n5.377381 0.080614 -4.359982\n-1.172184 5.248687 -4.359982\n-0.063610 -0.080614 6.922545\nGa Ag Sn Se\n1 1 1 4\ndirect\n0.500000 0.500000 0.000000 Ga\n0.250001 0.750001 0.500001 Ag\n0.750000 0.250000 0.500000 Sn\n0.659528 0.650163 0.520769 Se\n0.129394 0.138760 0.479232 Se\n0.861241 0.340472 0.990635 Se\n0.349838 0.870606 0.009366 Se\n",
"nsites": 7,
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],
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"formula_full": "Ga1 Ag1 Sn1 Se4",
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"spacegroup": 82
},
{
"id": "jvasp-99678",
"created_at": "2022-09-04T14:36:43.914964Z",
"updated_at": "2022-09-04T14:36:43.914988Z",
"structure_string": "K2 Rb1 In1 Br6\n1.0\n7.126804 0.000000 4.114662\n2.375601 6.719215 4.114662\n-0.000000 0.000000 8.229325\nK Rb In Br\n2 1 1 6\ndirect\n0.749999 0.750001 0.749999 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500000 Rb\n0.000000 0.000000 0.000000 In\n0.769844 0.230156 0.230155 Br\n0.230155 0.230155 0.769844 Br\n0.230155 0.769845 0.769844 Br\n0.230155 0.769845 0.230156 Br\n0.769844 0.230156 0.769844 Br\n0.769844 0.769845 0.230155 Br\n",
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],
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}
]
}