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{
"id": "jvasp-45531",
"created_at": "2022-09-04T14:37:10.291189Z",
"updated_at": "2022-09-04T14:37:10.291203Z",
"structure_string": "Ca2 Ho2 Mn4 O12\n1.0\n5.271271 0.000000 0.000000\n0.000000 5.471409 0.000000\n0.000000 0.000000 7.500296\nCa Ho Mn O\n2 2 4 12\ndirect\n0.488504 0.697012 0.000000 Ca\n0.988503 0.302988 0.500000 Ca\n0.016563 0.184823 0.000000 Ho\n0.516563 0.815178 0.500000 Ho\n0.000635 0.745583 0.749878 Mn\n0.000635 0.745583 0.250123 Mn\n0.500635 0.254417 0.249878 Mn\n0.500635 0.254417 0.750123 Mn\n0.791747 0.039638 0.705311 O\n0.696292 0.551795 0.701140 O\n0.696292 0.551795 0.298861 O\n0.598810 0.272484 0.000000 O\n0.418784 0.223390 0.500000 O\n0.196292 0.448205 0.798861 O\n0.291747 0.960363 0.794690 O\n0.196292 0.448205 0.201140 O\n0.791747 0.039638 0.294690 O\n0.098810 0.727517 0.500000 O\n0.291747 0.960363 0.205310 O\n0.918784 0.776610 0.000000 O\n",
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{
"id": "jvasp-34455",
"created_at": "2022-09-04T14:37:11.669234Z",
"updated_at": "2022-09-04T14:37:11.669260Z",
"structure_string": "Li8 C2 O8\n1.0\n4.835221 0.000000 0.000000\n0.000000 5.063579 0.000000\n0.000000 0.000000 5.784036\nLi C O\n8 2 8\ndirect\n0.593426 0.421408 0.298451 Li\n0.093426 0.578592 0.798451 Li\n0.593426 0.421408 0.701550 Li\n0.968727 0.090373 0.000000 Li\n0.955410 0.910583 0.500000 Li\n0.455410 0.089417 0.000000 Li\n0.468727 0.909627 0.500000 Li\n0.093426 0.578592 0.201549 Li\n0.160358 0.307280 0.500000 C\n0.660358 0.692720 0.000000 C\n0.764963 0.821545 0.800056 O\n0.375711 0.693654 0.000000 O\n0.264963 0.178455 0.300056 O\n0.265736 0.575774 0.500000 O\n0.764963 0.821545 0.199944 O\n0.765736 0.424226 0.000000 O\n0.264963 0.178455 0.699945 O\n0.875711 0.306346 0.500000 O\n",
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],
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"density_atomic": 0.12710645277880847,
"volume": 141.61358142315342,
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"formula_full": "Li8 C2 O8",
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"formula_anonymous": "AB4C4",
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},
{
"id": "jvasp-9224",
"created_at": "2022-09-04T14:37:11.187775Z",
"updated_at": "2022-09-04T14:37:11.187804Z",
"structure_string": "Mg2 Bi4 O12\n1.0\n0.000000 5.809676 -0.000795\n5.421057 0.000000 0.000000\n0.000000 -0.001003 -7.967243\nMg Bi O\n2 4 12\ndirect\n0.328520 0.461401 0.749992 Mg\n0.671481 0.961402 0.250008 Mg\n0.761441 0.489855 0.998402 Bi\n0.238560 0.989855 0.001598 Bi\n0.238561 0.989815 0.498417 Bi\n0.761441 0.489814 0.501584 Bi\n0.794740 0.321644 0.249995 O\n0.205262 0.821644 0.750005 O\n0.084675 0.340400 0.928319 O\n0.915326 0.840401 0.071681 O\n0.519789 0.213404 0.584649 O\n0.519771 0.213451 0.915338 O\n0.480231 0.713451 0.084662 O\n0.668329 0.618629 0.749987 O\n0.915388 0.840289 0.428246 O\n0.084613 0.340289 0.571754 O\n0.480213 0.713404 0.415351 O\n0.331672 0.118629 0.250013 O\n",
"nsites": 18,
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"elements": [
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],
"chemical_system": "Bi-Mg-O",
"density": 7.124083775051822,
"density_atomic": 0.07173457798968293,
"volume": 250.9250141903506,
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"formula_full": "Mg2 Bi4 O12",
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"formula_anonymous": "AB2C6",
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"spacegroup": 31
},
{
"id": "jvasp-10886",
"created_at": "2022-09-04T14:37:11.421983Z",
"updated_at": "2022-09-04T14:37:11.422005Z",
"structure_string": "Mn2 Cu4 Si2 S8\n1.0\n6.194471 0.000000 0.000000\n0.000000 6.402772 0.000000\n0.000000 0.000000 7.494359\nMn Cu Si S\n2 4 2 8\ndirect\n0.329737 0.155914 0.000000 Mn\n0.829737 0.844086 0.500000 Mn\n0.319779 0.677145 0.748723 Cu\n0.819779 0.322855 0.751277 Cu\n0.319779 0.677145 0.251277 Cu\n0.819779 0.322855 0.248723 Cu\n0.330892 0.174819 0.500000 Si\n0.830892 0.825181 0.000000 Si\n0.982302 0.185371 0.500000 S\n0.482302 0.814628 0.000000 S\n0.449694 0.335276 0.266230 S\n0.949693 0.664724 0.233770 S\n0.943223 0.143657 0.000000 S\n0.443223 0.856343 0.500000 S\n0.449694 0.335276 0.733770 S\n0.949693 0.664724 0.766230 S\n",
"nsites": 16,
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],
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"volume": 297.23965892023335,
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"formula_full": "Mn2 Cu4 Si2 S8",
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{
"id": "jvasp-50918",
"created_at": "2022-09-04T14:37:11.515320Z",
"updated_at": "2022-09-04T14:37:11.515346Z",
"structure_string": "Y2 H2 O4\n1.0\n3.501830 0.000000 0.000000\n0.000000 4.858187 0.000000\n0.000000 0.000000 5.479792\nY H O\n2 2 4\ndirect\n0.000000 0.721150 0.984396 Y\n0.500000 0.278850 0.484396 Y\n0.500000 0.187186 0.962300 H\n0.000000 0.812815 0.462300 H\n0.500000 0.017285 0.854015 O\n0.000000 0.519096 0.622066 O\n0.000000 0.982715 0.354015 O\n0.500000 0.480904 0.122066 O\n",
"nsites": 8,
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],
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"density": 4.343044611654949,
"density_atomic": 0.08581369975778234,
"volume": 93.22520789315449,
"volume_molar": 7.017691553910493,
"formula_full": "Y2 H2 O4",
"formula_reduced": "YHO2",
"formula_anonymous": "ABC2",
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"spacegroup": 31
},
{
"id": "jvasp-9784",
"created_at": "2022-09-04T14:37:12.190794Z",
"updated_at": "2022-09-04T14:37:12.190811Z",
"structure_string": "Cd4 Ga2 Ag2 S8\n1.0\n6.679733 0.000000 0.000000\n0.000000 6.961780 0.000000\n0.000000 0.000000 8.189083\nCd Ga Ag S\n4 2 2 8\ndirect\n0.486435 0.175441 0.252610 Cd\n0.986434 0.824559 0.752609 Cd\n0.486435 0.175441 0.747390 Cd\n0.986434 0.824559 0.247390 Cd\n0.491122 0.676937 0.500000 Ga\n0.991122 0.323063 0.000000 Ga\n0.989857 0.341004 0.500000 Ag\n0.489858 0.658996 0.000000 Ag\n0.107936 0.634532 0.000000 S\n0.607936 0.365468 0.500000 S\n0.146462 0.677704 0.500000 S\n0.646461 0.322296 0.000000 S\n0.603756 0.824708 0.265588 S\n0.103757 0.175292 0.765588 S\n0.103757 0.175292 0.234411 S\n0.603756 0.824708 0.734411 S\n",
"nsites": 16,
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],
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"density": 4.627981107456439,
"density_atomic": 0.04201509128157181,
"volume": 380.815547746239,
"volume_molar": 14.333280200777203,
"formula_full": "Cd4 Ga2 Ag2 S8",
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"formula_anonymous": "ABC2D4",
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{
"id": "jvasp-50189",
"created_at": "2022-09-04T14:37:12.416432Z",
"updated_at": "2022-09-04T14:37:12.416449Z",
"structure_string": "Ho2 H2 O4\n1.0\n3.475599 0.000000 0.000000\n0.000000 4.843816 0.000000\n0.000000 0.000000 5.452270\nHo H O\n2 2 4\ndirect\n0.000000 0.721254 0.984352 Ho\n0.500000 0.278747 0.484352 Ho\n0.500000 0.187330 0.962372 H\n0.000000 0.812670 0.462372 H\n0.500000 0.016901 0.853441 O\n0.000000 0.519176 0.622611 O\n0.000000 0.983100 0.353441 O\n0.500000 0.480824 0.122611 O\n",
"nsites": 8,
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"elements": [
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"H",
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],
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"density": 7.161624614390677,
"density_atomic": 0.08715560696525573,
"volume": 91.78984896736674,
"volume_molar": 6.909642385257789,
"formula_full": "Ho2 H2 O4",
"formula_reduced": "HoHO2",
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"spacegroup": 31
},
{
"id": "jvasp-34788",
"created_at": "2022-09-04T14:37:13.881855Z",
"updated_at": "2022-09-04T14:37:13.881874Z",
"structure_string": "Al2 H2 O4\n1.0\n2.859196 0.000000 0.000000\n0.000000 4.247368 0.000000\n0.000000 0.000000 4.751123\nAl H O\n2 2 4\ndirect\n0.500001 0.273706 0.492043 Al\n0.000000 0.726295 0.992043 Al\n0.500001 0.200011 0.976589 H\n0.000000 0.799990 0.476589 H\n0.000000 0.502501 0.649225 O\n0.500001 0.497500 0.149225 O\n0.000000 -0.001566 0.347552 O\n0.500001 0.001566 0.847551 O\n",
"nsites": 8,
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],
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"density_atomic": 0.13865319925225994,
"volume": 57.697911358288444,
"volume_molar": 4.343311796970198,
"formula_full": "Al2 H2 O4",
"formula_reduced": "AlHO2",
"formula_anonymous": "ABC2",
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"spacegroup": 31
},
{
"id": "jvasp-50867",
"created_at": "2022-09-04T14:37:14.397765Z",
"updated_at": "2022-09-04T14:37:14.397775Z",
"structure_string": "Lu2 H2 O4\n1.0\n3.377474 0.000000 0.000000\n0.000000 4.755962 0.000000\n0.000000 0.000000 5.345836\nLu H O\n2 2 4\ndirect\n0.000000 0.722205 0.984220 Lu\n0.499999 0.277794 0.484220 Lu\n0.499999 0.188681 0.962395 H\n0.000000 0.811319 0.462395 H\n0.499999 0.015218 0.850353 O\n0.000000 0.516782 0.625810 O\n0.000000 0.984782 0.350353 O\n0.499999 0.483217 0.125810 O\n",
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"spacegroup": 31
},
{
"id": "jvasp-58268",
"created_at": "2022-09-04T14:37:14.473210Z",
"updated_at": "2022-09-04T14:37:14.473236Z",
"structure_string": "Ca2 B8 O14\n1.0\n4.212321 0.000000 0.000000\n0.000000 4.387393 0.000000\n0.000000 0.000000 10.636266\nCa B O\n2 8 14\ndirect\n0.598966 0.804045 0.500000 Ca\n0.098966 0.195955 0.000000 Ca\n0.613669 0.178213 0.749330 B\n0.113669 0.821786 0.750670 B\n0.591507 0.673057 0.879618 B\n0.091507 0.326942 0.620382 B\n0.091507 0.326942 0.379618 B\n0.591507 0.673057 0.120382 B\n0.113669 0.821786 0.249330 B\n0.613669 0.178213 0.250670 B\n0.754567 0.862632 0.225212 O\n0.254567 0.137368 0.274789 O\n0.254567 0.137368 0.725212 O\n0.754567 0.862632 0.774789 O\n0.200964 0.215915 0.500000 O\n0.700964 0.784085 0.000000 O\n0.668542 0.352028 0.862354 O\n0.750649 0.277576 0.633685 O\n0.750649 0.277576 0.366316 O\n0.168543 0.647971 0.637646 O\n0.250649 0.722424 0.133684 O\n0.168543 0.647971 0.362354 O\n0.250649 0.722424 0.866316 O\n0.668542 0.352028 0.137646 O\n",
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"spacegroup": 31
},
{
"id": "jvasp-11157",
"created_at": "2022-09-04T14:37:15.133912Z",
"updated_at": "2022-09-04T14:37:15.133931Z",
"structure_string": "Cd2 Cu4 Ge2 S8\n1.0\n6.357971 0.000000 0.000000\n0.000000 6.601879 0.000000\n0.000000 0.000000 7.758645\nCd Cu Ge S\n2 4 2 8\ndirect\n0.506593 0.843009 0.500000 Cd\n0.006593 0.156991 0.000000 Cd\n0.004706 0.671897 0.749198 Cu\n0.504706 0.328103 0.249198 Cu\n0.504706 0.328103 0.750802 Cu\n0.004706 0.671897 0.250802 Cu\n0.009428 0.176475 0.500000 Ge\n0.509428 0.823525 0.000000 Ge\n0.103856 0.843038 0.500000 S\n0.603855 0.156962 0.000000 S\n0.651409 0.204062 0.500000 S\n0.151409 0.795938 0.000000 S\n0.642151 0.654826 0.768337 S\n0.642151 0.654826 0.231664 S\n0.142151 0.345174 0.268337 S\n0.142151 0.345174 0.731664 S\n",
"nsites": 16,
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],
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"density": 4.491148113427191,
"density_atomic": 0.04913013966283359,
"volume": 325.66567304313656,
"volume_molar": 12.257528273536913,
"formula_full": "Cd2 Cu4 Ge2 S8",
"formula_reduced": "CdCu2GeS4",
"formula_anonymous": "ABC2D4",
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},
{
"id": "jvasp-11775",
"created_at": "2022-09-04T14:37:14.772978Z",
"updated_at": "2022-09-04T14:37:14.773001Z",
"structure_string": "Na6 Mo2 N2 O6\n1.0\n5.594748 0.000000 0.000000\n0.000000 6.232900 0.000000\n0.000000 0.000000 7.305622\nNa Mo N O\n6 2 2 6\ndirect\n0.514520 0.830530 0.000000 Na\n0.512180 0.329049 0.743889 Na\n0.512180 0.329049 0.256110 Na\n0.012180 0.670951 0.243890 Na\n0.014520 0.169470 0.500000 Na\n0.012180 0.670951 0.756110 Na\n0.502989 0.828184 0.500000 Mo\n0.002988 0.171816 0.000000 Mo\n0.692535 0.174692 0.000000 N\n0.192534 0.825308 0.500000 N\n0.602072 0.687145 0.290926 O\n0.102072 0.312855 0.209074 O\n0.102072 0.312855 0.790926 O\n0.602072 0.687145 0.709074 O\n0.100555 0.889145 0.000000 O\n0.600555 0.110855 0.500000 O\n",
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],
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"volume_molar": 9.588679579396413,
"formula_full": "Na6 Mo2 N2 O6",
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"spacegroup": 31
}
]
}