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{
"id": "jvasp-50442",
"created_at": "2022-09-04T14:37:18.105482Z",
"updated_at": "2022-09-04T14:37:18.105492Z",
"structure_string": "K4 Sr4 O6\n1.0\n0.000000 7.067478 0.017058\n7.113789 0.000000 0.000000\n0.000000 -3.426015 -6.241302\nK Sr O\n4 4 6\ndirect\n0.902783 0.345334 0.115886 K\n0.402783 0.154666 0.115887 K\n0.597216 0.845334 0.884113 K\n0.097216 0.654666 0.884113 K\n0.581334 0.621865 0.341345 Sr\n0.918665 0.121865 0.658654 Sr\n0.081334 0.878135 0.341345 Sr\n0.418665 0.378135 0.658654 Sr\n0.500000 0.500000 -0.000000 O\n0.000000 0.000000 0.000000 O\n0.736481 0.923099 0.342472 O\n0.763518 0.423099 0.657527 O\n0.236481 0.576901 0.342473 O\n0.263518 0.076901 0.657527 O\n",
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{
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"structure_string": "Al2 Cr4 O8\n1.0\n5.055399 0.041910 2.850640\n1.684592 4.766651 2.850640\n0.058742 0.041910 5.803426\nAl Cr O\n2 4 8\ndirect\n0.624998 0.624998 0.624999 Al\n0.375001 0.375001 0.375002 Al\n-0.000000 0.500000 0.000000 Cr\n0.000000 0.000000 0.000000 Cr\n0.500000 -0.000000 -0.000000 Cr\n-0.000000 -0.000000 0.500000 Cr\n0.245145 0.751613 0.751614 O\n0.248387 0.248387 0.754855 O\n0.248387 0.754854 0.248387 O\n0.248387 0.248387 0.248387 O\n0.751613 0.751613 0.245146 O\n0.754854 0.248387 0.248387 O\n0.751613 0.245146 0.751614 O\n0.751612 0.751613 0.751614 O\n",
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{
"id": "jvasp-10707",
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"updated_at": "2022-09-04T14:37:18.078905Z",
"structure_string": "Na1 Sr4 B3 N6\n1.0\n6.165497 -0.000000 -2.179832\n-3.082748 5.339476 -2.179832\n-0.000000 -0.000000 6.539496\nNa Sr B N\n1 4 3 6\ndirect\n0.000000 0.000000 0.000000 Na\n0.000000 0.500000 0.000000 Sr\n0.500000 0.000000 0.000000 Sr\n0.500000 0.500000 0.500001 Sr\n0.000000 0.000000 0.500000 Sr\n0.500000 0.500000 0.000001 B\n0.500000 0.000000 0.500001 B\n0.000000 0.500000 0.500001 B\n0.677912 0.000000 0.677912 N\n0.322089 0.000000 0.322089 N\n0.677912 0.677912 0.000001 N\n0.322089 0.322089 0.000000 N\n0.000000 0.677912 0.677912 N\n0.000000 0.322089 0.322089 N\n",
"nsites": 14,
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"density_atomic": 0.06503049018958211,
"volume": 215.28363017387804,
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{
"id": "jvasp-9512",
"created_at": "2022-09-04T14:37:10.662387Z",
"updated_at": "2022-09-04T14:37:10.662420Z",
"structure_string": "Cr2 Si2 O10\n1.0\n5.036376 0.218231 0.191980\n-0.495311 5.003156 -0.083736\n-1.692296 -2.324915 6.737119\nCr Si O\n2 2 10\ndirect\n0.498762 0.949752 0.464119 Cr\n0.933945 0.501597 0.979035 Cr\n0.059383 0.891095 0.745834 Si\n0.969903 0.160082 0.284850 Si\n0.119732 0.200532 0.922035 O\n0.733736 0.824938 0.634157 O\n0.878176 0.855889 0.104391 O\n0.296547 0.205859 0.394037 O\n0.793631 0.158191 0.449632 O\n0.898381 0.418679 0.199905 O\n0.238166 0.872251 0.581708 O\n0.139826 0.649234 0.848413 O\n0.431702 0.695229 0.263936 O\n0.649771 0.382720 0.825723 O\n",
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"volume": 171.38562108952382,
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"formula_full": "Cr2 Si2 O10",
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{
"id": "jvasp-9957",
"created_at": "2022-09-04T14:37:18.078036Z",
"updated_at": "2022-09-04T14:37:18.078056Z",
"structure_string": "Zn2 Co4 O8\n1.0\n2.836784 0.000000 0.000000\n-1.418392 4.637975 -0.000000\n0.000000 -0.000000 9.473232\nZn Co O\n2 4 8\ndirect\n0.393477 0.786956 0.750000 Zn\n0.606522 0.213045 0.250000 Zn\n0.864378 0.728758 0.069831 Co\n0.135622 0.271243 0.930168 Co\n0.864378 0.728758 0.430169 Co\n0.135622 0.271243 0.569831 Co\n0.232083 0.464167 0.391485 O\n0.767916 0.535834 0.608515 O\n0.767916 0.535834 0.891485 O\n0.232083 0.464167 0.108515 O\n0.955223 0.910449 0.250000 O\n0.044776 0.089552 0.750000 O\n0.499999 0.000000 0.000000 O\n0.499999 0.000000 0.500000 O\n",
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"volume": 124.63868129796441,
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"formula_full": "Zn2 Co4 O8",
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{
"id": "jvasp-11659",
"created_at": "2022-09-04T14:37:10.682452Z",
"updated_at": "2022-09-04T14:37:10.682486Z",
"structure_string": "Mg2 Mn4 O8\n1.0\n5.725752 0.037179 -0.077782\n-0.067912 5.726232 0.026907\n-2.884436 -2.787234 4.473461\nMg Mn O\n2 4 8\ndirect\n-0.000004 0.000001 0.000002 Mg\n-0.000004 0.500002 0.500003 Mg\n0.499999 -0.000002 0.000004 Mn\n0.499999 0.000000 0.500002 Mn\n-0.000007 -0.000001 0.500001 Mn\n0.499999 0.500003 0.000005 Mn\n0.759227 0.781081 0.058451 O\n0.253992 0.737684 0.970440 O\n0.722627 0.200782 0.441563 O\n0.232744 0.216435 0.470432 O\n0.277367 0.799220 0.558443 O\n0.746003 0.262318 0.029568 O\n0.767250 0.783570 0.529576 O\n0.240766 0.218921 0.941557 O\n",
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"spacegroup": 15
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{
"id": "jvasp-56250",
"created_at": "2022-09-04T14:37:10.683772Z",
"updated_at": "2022-09-04T14:37:10.683797Z",
"structure_string": "Th4 Al4 C6\n1.0\n3.528932 0.000000 0.000000\n0.000000 5.431701 0.000000\n0.000000 -0.000000 11.624182\nTh Al C\n4 4 6\ndirect\n0.500000 0.826626 0.149528 Th\n0.000000 0.326626 0.350472 Th\n0.000000 0.673373 0.649528 Th\n0.500000 0.173373 0.850472 Th\n0.500000 0.816768 0.415162 Al\n0.000000 0.316768 0.084838 Al\n0.500000 0.183232 0.584838 Al\n0.000000 0.683232 0.915161 Al\n0.000000 0.166217 0.686923 C\n0.500000 0.666217 0.813077 C\n0.000000 0.833783 0.313077 C\n0.000000 0.000000 0.000000 C\n0.500000 0.333783 0.186923 C\n0.500000 0.500000 0.500000 C\n",
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{
"id": "jvasp-101850",
"created_at": "2022-09-04T14:37:10.851511Z",
"updated_at": "2022-09-04T14:37:10.851539Z",
"structure_string": "H2 C4 S2 N2 O4\n1.0\n4.549051 -0.018487 1.033105\n0.695555 5.803559 1.654811\n-0.064320 -0.207336 6.256704\nH C S N O\n2 4 2 2 4\ndirect\n0.658278 0.621099 0.138002 H\n0.658238 0.121047 0.638049 H\n0.114490 0.711133 0.261079 C\n0.114464 0.211073 0.761105 C\n0.809950 0.348851 0.787036 C\n0.809977 0.848917 0.286984 C\n0.181655 0.444270 0.247672 S\n0.181645 0.944232 0.747607 S\n0.607415 0.740730 0.238323 N\n0.607380 0.240661 0.738388 N\n0.756335 0.529540 0.852712 O\n0.756358 0.029609 0.352657 O\n0.318589 0.850708 0.255875 O\n0.318552 0.350631 0.755961 O\n",
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"formula_full": "H2 C4 S2 N2 O4",
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{
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"created_at": "2022-09-04T14:37:31.478189Z",
"updated_at": "2022-09-04T14:37:31.478211Z",
"structure_string": "Cr4 S10\n1.0\n4.175841 0.000012 -0.000004\n-0.000016 5.762483 0.002780\n-0.000004 -0.006546 13.611875\nCr S\n4 10\ndirect\n0.018566 0.120459 0.148898 Cr\n0.518566 0.879668 0.351107 Cr\n0.518564 0.879535 0.648896 Cr\n0.018565 0.120333 0.851106 Cr\n0.518566 0.976491 0.183419 S\n0.018567 0.023705 0.316599 S\n0.018566 0.023511 0.683417 S\n0.518564 0.976288 0.816602 S\n0.018582 0.464605 0.852647 S\n0.518581 0.535263 0.647316 S\n0.518584 0.535398 0.352652 S\n0.518569 0.002142 0.500010 S\n0.018569 -0.002136 0.000010 S\n0.018584 0.464730 0.147318 S\n",
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"created_at": "2022-09-04T14:37:18.379102Z",
"updated_at": "2022-09-04T14:37:18.379122Z",
"structure_string": "Mg2 Mn4 O8\n1.0\n5.087444 -0.000000 -2.670973\n-1.402294 4.890365 -2.670973\n0.024772 0.032872 6.227736\nMg Mn O\n2 4 8\ndirect\n0.375000 0.624999 0.750001 Mg\n0.625000 0.375000 0.250000 Mg\n-0.000000 -0.000000 0.500000 Mn\n0.000000 0.500000 0.000000 Mn\n0.499999 -0.000000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.753278 0.777547 0.506555 O\n0.770994 0.246721 0.993446 O\n0.222451 0.246721 0.993446 O\n0.246722 0.222451 0.493445 O\n0.246722 0.770994 0.493446 O\n0.229006 0.753277 0.006555 O\n0.753277 0.229005 0.506555 O\n0.777548 0.753277 0.006555 O\n",
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"created_at": "2022-09-04T14:37:33.540861Z",
"updated_at": "2022-09-04T14:37:33.540897Z",
"structure_string": "Pr4 Br10\n1.0\n0.000000 7.799940 -0.314329\n4.189085 0.000000 0.000000\n0.000000 -0.202861 -13.396699\nPr Br\n4 10\ndirect\n0.072620 0.750001 0.160759 Pr\n0.927380 0.250000 0.839241 Pr\n0.573272 0.750001 0.658588 Pr\n0.426728 0.250000 0.341412 Pr\n0.672988 0.750001 0.270207 Br\n0.327012 0.250000 0.729793 Br\n0.153862 0.750001 0.931465 Br\n0.846138 0.250000 0.068535 Br\n0.694912 0.250000 0.509771 Br\n0.305088 0.750001 0.490229 Br\n0.044779 0.250000 0.323815 Br\n0.955222 0.750001 0.676185 Br\n0.351052 0.250000 0.120378 Br\n0.648948 0.750001 0.879622 Br\n",
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{
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"created_at": "2022-09-04T14:37:31.488668Z",
"updated_at": "2022-09-04T14:37:31.488695Z",
"structure_string": "N4 O10\n1.0\n5.432030 0.000000 0.000000\n-2.716015 4.704274 -0.000000\n0.000000 0.000000 6.394894\nN O\n4 10\ndirect\n0.666667 0.333333 0.250000 N\n0.000000 0.000000 0.749999 N\n0.333333 0.666666 0.749999 N\n0.000000 0.000000 0.250000 N\n0.333333 0.666666 0.571757 O\n0.666667 0.333333 0.428242 O\n0.865018 0.730036 0.749999 O\n0.666667 0.333333 0.071758 O\n0.269963 0.134982 0.749999 O\n0.134982 0.269963 0.250000 O\n0.134982 0.865017 0.250000 O\n0.865018 0.134982 0.749999 O\n0.333333 0.666666 0.928242 O\n0.730037 0.865017 0.250000 O\n",
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]
}