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{
"id": "jvasp-27525",
"created_at": "2022-09-04T14:37:05.673210Z",
"updated_at": "2022-09-04T14:37:05.673230Z",
"structure_string": "Ba2 Al8 S14\n1.0\n5.915731 0.000000 0.000000\n0.000000 6.246489 0.000000\n0.000000 0.000000 14.850372\nBa Al S\n2 8 14\ndirect\n0.487714 0.335627 0.500000 Ba\n0.987714 0.664373 0.000000 Ba\n0.088188 0.828337 0.380733 Al\n0.071873 0.313718 0.748279 Al\n0.571873 0.686282 0.751721 Al\n0.588188 0.171664 0.119267 Al\n0.588188 0.171664 0.880732 Al\n0.088188 0.828337 0.619267 Al\n0.071873 0.313718 0.251721 Al\n0.571873 0.686282 0.248279 Al\n0.463989 0.330810 0.251532 S\n0.963989 0.669190 0.248468 S\n0.980220 0.172518 0.615625 S\n0.480220 0.827482 0.884375 S\n0.480220 0.827482 0.115625 S\n0.980220 0.172518 0.384375 S\n0.472658 0.361698 0.000000 S\n0.468943 0.809358 0.617466 S\n0.468943 0.809358 0.382534 S\n0.968943 0.190642 0.117466 S\n0.463989 0.330810 0.748468 S\n0.972657 0.638303 0.500000 S\n0.968943 0.190642 0.882534 S\n0.963989 0.669190 0.751532 S\n",
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{
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"updated_at": "2022-09-04T14:37:05.790478Z",
"structure_string": "Bi2 N2\n1.0\n3.608683 -0.161717 -0.026160\n-0.183991 -4.066368 -0.000411\n-0.037620 0.003404 -5.213287\nBi N\n2 2\ndirect\n0.627274 0.103066 0.035560 Bi\n0.127227 0.645003 0.535486 Bi\n0.627410 -0.021092 0.459043 N\n0.127070 0.769158 0.958998 N\n",
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},
{
"id": "jvasp-29511",
"created_at": "2022-09-04T14:37:06.457848Z",
"updated_at": "2022-09-04T14:37:06.457874Z",
"structure_string": "Cu2 C2 Cl2 O2\n1.0\n3.631120 0.000000 0.000000\n0.000000 4.916052 0.000000\n0.000000 0.000000 8.092151\nCu C Cl O\n2 2 2 2\ndirect\n0.500000 0.501451 0.148287 Cu\n0.000000 0.001451 0.851713 Cu\n0.000000 0.216680 0.669731 C\n0.500000 0.716680 0.330269 C\n0.000000 0.190722 0.120952 Cl\n0.500000 0.690722 0.879048 Cl\n0.000000 0.346546 0.551661 O\n0.500000 0.846546 0.448339 O\n",
"nsites": 8,
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"Cl",
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],
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"density": 2.920067454996788,
"density_atomic": 0.055382038763404015,
"volume": 144.45116464882352,
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"formula_full": "Cu2 C2 Cl2 O2",
"formula_reduced": "CuCClO",
"formula_anonymous": "ABCD",
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"spacegroup": 31
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{
"id": "jvasp-8639",
"created_at": "2022-09-04T14:37:06.535683Z",
"updated_at": "2022-09-04T14:37:06.535726Z",
"structure_string": "Cr2 H2 O4\n1.0\n2.989679 0.000000 0.000000\n0.000000 4.343518 0.000000\n0.000000 0.000000 4.887957\nCr H O\n2 2 4\ndirect\n0.500000 0.265355 0.484882 Cr\n0.000000 0.734645 0.984882 Cr\n0.500000 0.204312 0.967052 H\n0.000000 0.795688 0.467051 H\n0.000000 0.511129 0.632034 O\n0.500000 0.488871 0.132034 O\n0.500000 0.010265 0.838934 O\n0.000000 0.989735 0.338933 O\n",
"nsites": 8,
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"volume": 63.47366321777347,
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},
{
"id": "jvasp-29630",
"created_at": "2022-09-04T14:37:06.794111Z",
"updated_at": "2022-09-04T14:37:06.794130Z",
"structure_string": "Zr4 I8\n1.0\n3.773592 0.000000 0.000000\n0.000000 6.882684 0.000000\n0.000000 0.000000 14.989308\nZr I\n4 8\ndirect\n0.000000 0.491478 0.007146 Zr\n0.000000 0.884449 0.500236 Zr\n0.500000 0.115550 0.000236 Zr\n0.500000 0.508521 0.507146 Zr\n0.000000 0.883102 0.113529 I\n0.500000 0.778602 0.356614 I\n0.000000 0.221397 0.856614 I\n0.500000 0.724924 0.894102 I\n0.500000 0.116898 0.613529 I\n0.500000 0.384150 0.150674 I\n0.000000 0.275076 0.394102 I\n0.000000 0.615850 0.650674 I\n",
"nsites": 12,
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},
{
"id": "jvasp-9736",
"created_at": "2022-09-04T14:37:11.629725Z",
"updated_at": "2022-09-04T14:37:11.629736Z",
"structure_string": "Cu6 P2 Se8\n1.0\n6.452536 0.000000 0.000000\n0.000000 6.739770 0.000000\n0.000000 0.000000 7.761488\nCu P Se\n6 2 8\ndirect\n0.009665 0.823470 0.253817 Cu\n0.509665 0.176530 0.246183 Cu\n0.509665 0.176530 0.753817 Cu\n0.009665 0.823470 0.746184 Cu\n0.997709 0.345736 0.000000 Cu\n0.497708 0.654264 0.500000 Cu\n0.499869 0.672218 0.000000 P\n-0.000131 0.327782 0.500000 P\n0.357657 0.321206 0.500000 Se\n0.857657 0.678794 0.000000 Se\n0.874616 0.646463 0.500000 Se\n0.374615 0.353537 0.000000 Se\n0.382051 0.837030 0.243460 Se\n0.882051 0.162970 0.256540 Se\n0.882051 0.162970 0.743461 Se\n0.382051 0.837030 0.756540 Se\n",
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"density": 5.288080788066403,
"density_atomic": 0.047402307136903965,
"volume": 337.5363134496796,
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"formula_full": "Cu6 P2 Se8",
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"formula_anonymous": "AB3C4",
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"spacegroup": 31
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{
"id": "jvasp-12617",
"created_at": "2022-09-04T14:37:07.612246Z",
"updated_at": "2022-09-04T14:37:07.612261Z",
"structure_string": "Na4 Co2 Ge2 O8\n1.0\n5.377936 0.000000 0.000000\n0.000000 6.234499 0.000000\n0.000000 0.000000 6.445467\nNa Co Ge O\n4 2 2 8\ndirect\n0.011540 0.664480 0.747782 Na\n0.511541 0.335520 0.247782 Na\n0.511541 0.335520 0.752219 Na\n0.011540 0.664480 0.252219 Na\n0.005414 0.152699 0.000000 Co\n0.505414 0.847301 0.500000 Co\n0.499317 0.847886 0.000000 Ge\n-0.000684 0.152114 0.500000 Ge\n0.668229 0.125124 0.500000 O\n0.168229 0.874876 0.000000 O\n0.141841 0.894195 0.500000 O\n0.641842 0.105805 0.000000 O\n0.581060 0.697317 0.769809 O\n0.581060 0.697317 0.230192 O\n0.081060 0.302683 0.269809 O\n0.081060 0.302683 0.730192 O\n",
"nsites": 16,
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"volume": 216.1083653976412,
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"formula_full": "Na4 Co2 Ge2 O8",
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},
{
"id": "jvasp-42689",
"created_at": "2022-09-04T14:37:07.777126Z",
"updated_at": "2022-09-04T14:37:07.777142Z",
"structure_string": "Li2 Mn2 P2 H4 O10\n1.0\n4.685520 0.000000 0.000000\n0.000000 5.744080 0.000000\n0.000000 0.000000 7.951426\nLi Mn P H O\n2 2 2 4 10\ndirect\n0.089075 0.000000 0.448810 Li\n0.589075 0.500000 0.551190 Li\n0.027704 0.000000 0.977739 Mn\n0.527704 0.500000 0.022261 Mn\n0.593733 0.000000 0.236300 P\n0.093732 0.500000 0.763701 P\n0.066594 0.636419 0.212917 H\n0.566594 0.863581 0.787083 H\n0.566594 0.136419 0.787083 H\n0.066594 0.363581 0.212917 H\n0.222388 0.714935 0.860803 O\n0.264081 0.000000 0.222744 O\n0.687985 0.000000 0.420461 O\n0.695059 0.000000 0.785144 O\n0.722388 0.214935 0.139197 O\n0.222388 0.285065 0.860803 O\n0.195059 0.500000 0.214857 O\n0.187985 0.500000 0.579540 O\n0.764081 0.500000 0.777256 O\n0.722388 0.785065 0.139197 O\n",
"nsites": 20,
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"elements": [
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"formula_full": "Li2 Mn2 P2 H4 O10",
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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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"volume": 224.4820855787729,
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{
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"structure_string": "Pb4 O6\n1.0\n0.000000 3.565374 -0.010180\n5.740561 0.000000 0.000000\n0.000000 -0.021772 -7.354806\nPb O\n4 6\ndirect\n0.750020 0.667249 0.101221 Pb\n0.749879 0.147819 0.383617 Pb\n0.250120 0.647819 0.616384 Pb\n0.249980 0.167249 0.898779 Pb\n0.250048 0.920256 0.140352 O\n0.250012 0.421574 0.149795 O\n0.750028 0.709101 0.409184 O\n0.249972 0.209101 0.590816 O\n0.749988 0.921574 0.850205 O\n0.749951 0.420256 0.859649 O\n",
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},
{
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"created_at": "2022-09-04T14:37:09.229197Z",
"updated_at": "2022-09-04T14:37:09.229214Z",
"structure_string": "B8 Pb2 O14\n1.0\n4.270756 0.000000 0.000000\n0.000000 4.480544 0.000000\n0.000000 0.000000 10.908051\nB Pb O\n8 2 14\ndirect\n0.997887 0.176646 0.248530 B\n0.497887 0.823353 0.251470 B\n0.023735 0.674285 0.378133 B\n0.523736 0.325714 0.121867 B\n0.523736 0.325714 0.878133 B\n0.023735 0.674285 0.621867 B\n0.497887 0.823353 0.748530 B\n0.997887 0.176646 0.751470 B\n0.526048 0.198797 0.500000 Pb\n0.026047 0.801202 0.000000 Pb\n0.417141 0.235094 0.000000 O\n0.917141 0.764905 0.500000 O\n0.451269 0.639402 0.855617 O\n0.951270 0.360597 0.644383 O\n0.852130 0.871475 0.280303 O\n0.352130 0.128524 0.219697 O\n0.356287 0.730166 0.363243 O\n0.852130 0.871475 0.719697 O\n0.856288 0.269833 0.863243 O\n0.856288 0.269833 0.136756 O\n0.356287 0.730166 0.636756 O\n0.451269 0.639402 0.144383 O\n0.352130 0.128524 0.780303 O\n0.951270 0.360597 0.355617 O\n",
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{
"id": "jvasp-10705",
"created_at": "2022-09-04T14:37:10.084659Z",
"updated_at": "2022-09-04T14:37:10.084684Z",
"structure_string": "Hg2 Se2 O8\n1.0\n4.967374 0.000000 0.000000\n0.000000 5.082986 0.000000\n0.000000 0.000000 6.817665\nHg Se O\n2 2 8\ndirect\n0.148532 0.500817 0.500000 Hg\n0.851467 0.000817 0.000000 Hg\n0.656972 0.980884 0.500000 Se\n0.343027 0.480884 0.000000 Se\n0.698414 0.306806 0.500000 O\n0.301585 0.806806 0.000000 O\n0.325227 0.924322 0.500000 O\n0.674772 0.424322 0.000000 O\n0.806042 0.829487 0.692604 O\n0.193957 0.329487 0.807397 O\n0.193957 0.329487 0.192604 O\n0.806042 0.829487 0.307397 O\n",
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}
]
}