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{
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{
"id": "jvasp-9472",
"created_at": "2022-09-04T14:38:31.158004Z",
"updated_at": "2022-09-04T14:38:31.158023Z",
"structure_string": "Mg2 Co3 O8\n1.0\n4.582426 0.028027 -1.379225\n-0.829371 4.929253 -2.655389\n-0.023505 -0.145851 5.768946\nMg Co O\n2 3 8\ndirect\n0.654177 0.725032 0.450063 Mg\n0.345824 0.274969 0.549938 Mg\n0.500001 0.999999 -0.000001 Co\n1.000000 0.740869 -0.000001 Co\n1.000000 0.259132 -0.000000 Co\n0.071074 0.395061 0.790123 O\n0.928928 0.604938 0.209877 O\n0.087880 0.895797 0.791596 O\n0.912122 0.104202 0.208403 O\n0.399868 0.338894 0.224542 O\n0.399868 0.885648 0.224542 O\n0.600135 0.114352 0.775459 O\n0.600135 0.661106 0.775458 O\n",
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{
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"structure_string": "Mn4 Al4 O12\n1.0\n4.833193 0.000001 0.000442\n-0.000082 4.940373 0.000261\n-0.000590 -0.001212 8.269323\nMn Al O\n4 4 12\ndirect\n0.000013 0.500008 0.499974 Mn\n0.499989 -0.000003 0.499987 Mn\n0.500016 0.000002 0.999983 Mn\n0.999981 0.499991 0.999970 Mn\n0.016074 0.008310 0.249980 Al\n0.516058 0.491702 0.749998 Al\n0.483928 0.508311 0.249981 Al\n0.983939 0.991703 0.750012 Al\n0.352427 0.166499 0.249989 O\n0.852407 0.333507 0.750037 O\n0.338359 0.324697 0.916356 O\n0.838355 0.175322 0.083641 O\n0.161652 0.824699 0.583650 O\n0.838378 0.175259 0.416371 O\n0.661652 0.675326 0.083643 O\n0.161638 0.824700 0.916370 O\n0.647586 0.833507 0.750020 O\n0.338345 0.324701 0.583634 O\n0.661619 0.675257 0.416375 O\n0.147579 0.666499 0.250023 O\n",
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"formula_full": "Mn4 Al4 O12",
"formula_reduced": "MnAlO3",
"formula_anonymous": "ABC3",
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"spacegroup": 62
},
{
"id": "jvasp-108730",
"created_at": "2022-09-04T14:38:17.852231Z",
"updated_at": "2022-09-04T14:38:17.852244Z",
"structure_string": "Ti2 C1 N1\n1.0\n2.904599 0.001494 4.389173\n1.321899 2.586364 4.389173\n0.002440 0.001494 5.263224\nTi C N\n2 1 1\ndirect\n0.250632 0.250631 0.250632 Ti\n0.749370 0.749365 0.749368 Ti\n0.000000 0.000000 0.000000 C\n0.500001 0.499998 0.500000 N\n",
"nsites": 4,
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"elements": [
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],
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"density": 5.119504592108078,
"density_atomic": 0.10128960253695828,
"volume": 39.49072658805716,
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"formula_full": "Ti2 C1 N1",
"formula_reduced": "Ti2CN",
"formula_anonymous": "ABC2",
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"spacegroup": 166
},
{
"id": "jvasp-103865",
"created_at": "2022-09-04T14:37:07.318831Z",
"updated_at": "2022-09-04T14:37:07.318858Z",
"structure_string": "Sn1 H8 C5 O4\n1.0\n4.855748 0.110145 -0.000227\n-0.939858 5.580504 -1.812035\n0.020906 -0.132954 6.576329\nSn H C O\n1 8 5 4\ndirect\n0.121733 0.124630 0.897549 Sn\n0.242285 0.048470 0.268170 H\n0.083525 0.773208 0.072166 H\n0.465431 0.500978 0.858581 H\n0.443624 0.885381 0.052623 H\n0.170718 0.425544 0.670419 H\n0.445905 0.571941 0.438649 H\n0.623952 0.725037 0.275602 H\n0.455997 0.249914 0.616730 H\n0.330347 0.355519 0.739948 C\n0.238314 0.933765 0.100588 C\n0.787337 0.398458 0.271282 C\n0.832035 0.789103 0.572047 C\n0.651312 0.621318 0.383642 C\n0.724044 0.942006 0.729036 O\n0.880258 0.391127 0.081091 O\n0.802951 0.243343 0.356963 O\n0.092782 0.790208 0.577524 O\n",
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],
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"density": 2.3437422948312547,
"density_atomic": 0.10128919089812767,
"volume": 177.70899185189097,
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"formula_full": "Sn1 H8 C5 O4",
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"formula_anonymous": "AB4C5D8",
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"spacegroup": 1
},
{
"id": "jvasp-30423",
"created_at": "2022-09-04T14:37:07.337075Z",
"updated_at": "2022-09-04T14:37:07.337096Z",
"structure_string": "Co2 O4\n1.0\n1.399780 -2.450331 -0.085325\n1.410266 2.438460 -0.186416\n-1.972582 1.816423 8.778103\nCo O\n2 4\ndirect\n0.036904 0.994784 0.994105 Co\n0.037167 -0.004283 0.494135 Co\n0.226090 0.589525 0.885767 O\n0.514561 0.734278 0.602369 O\n0.847720 0.400048 0.102443 O\n0.559765 0.257148 0.385900 O\n",
"nsites": 6,
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"elements": [
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"volume": 59.24009193712007,
"volume_molar": 5.945869538011302,
"formula_full": "Co2 O4",
"formula_reduced": "CoO2",
"formula_anonymous": "AB2",
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"spacegroup": 166
},
{
"id": "jvasp-44696",
"created_at": "2022-09-04T14:38:06.502832Z",
"updated_at": "2022-09-04T14:38:06.502850Z",
"structure_string": "Al2 Cr4 O8\n1.0\n5.797796 0.264505 -0.000000\n-0.264537 5.797794 0.000000\n-2.766629 -3.031150 4.103936\nAl Cr O\n2 4 8\ndirect\n0.125000 0.875000 0.250000 Al\n0.875001 0.125001 0.750001 Al\n-0.000000 0.500000 0.500000 Cr\n0.500000 0.500000 0.500000 Cr\n0.500000 0.500000 0.000000 Cr\n0.500000 0.000000 0.000000 Cr\n0.251609 0.748367 -0.003242 O\n0.251633 0.748391 0.503243 O\n0.251609 0.254851 0.503243 O\n0.745149 0.748391 -0.003242 O\n0.254851 0.251609 0.003242 O\n0.748391 0.745149 0.496758 O\n0.748368 0.251610 0.496758 O\n0.748391 0.251633 0.003242 O\n",
"nsites": 14,
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"elements": [
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"density": 4.6840389103646265,
"density_atomic": 0.10127416316203415,
"volume": 138.23861449835556,
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"formula_full": "Al2 Cr4 O8",
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"formula_anonymous": "AB2C4",
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"spacegroup": 227
},
{
"id": "jvasp-119247",
"created_at": "2022-09-04T14:38:49.965618Z",
"updated_at": "2022-09-04T14:38:49.965636Z",
"structure_string": "Mn6 Al6 O18\n1.0\n5.947356 -0.010113 -0.000200\n-3.606761 4.729594 0.000473\n-0.000067 -0.000636 10.545013\nMn Al O\n6 6 18\ndirect\n0.658625 0.990075 0.491803 Mn\n0.679538 0.679572 0.016802 Mn\n0.009920 0.341386 0.991796 Mn\n0.990077 0.658603 0.491822 Mn\n0.320429 0.320454 0.516801 Mn\n0.341387 0.009927 0.991833 Mn\n0.027818 0.027866 0.260148 Al\n0.972169 0.972145 0.760149 Al\n0.335595 0.644622 0.239045 Al\n0.355373 0.664416 0.739041 Al\n0.644802 0.335609 0.238991 Al\n0.664382 0.355198 0.738990 Al\n0.003121 0.431706 0.821479 O\n0.046385 0.291624 0.163877 O\n0.953336 0.708252 0.663879 O\n0.296211 0.296099 0.694127 O\n0.291734 0.046668 0.163889 O\n0.568334 0.996875 0.321480 O\n0.630399 0.630547 0.842101 O\n0.996945 0.568285 0.321515 O\n0.596582 0.254466 0.547830 O\n0.431676 0.003061 0.821514 O\n0.929243 0.929207 0.433639 O\n0.070775 0.070779 0.933641 O\n0.403376 0.745507 0.047932 O\n0.703892 0.703793 0.194126 O\n0.254505 0.596604 0.547929 O\n0.745512 0.403430 0.047824 O\n0.369464 0.369597 0.342105 O\n0.708390 0.953609 0.663887 O\n",
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"formula_full": "Mn6 Al6 O18",
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"spacegroup": 36
},
{
"id": "jvasp-58496",
"created_at": "2022-09-04T14:37:18.079274Z",
"updated_at": "2022-09-04T14:37:18.079292Z",
"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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"elements": [
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"formula_full": "Al2 Cr4 O8",
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{
"id": "jvasp-12241",
"created_at": "2022-09-04T14:38:04.909059Z",
"updated_at": "2022-09-04T14:38:04.909080Z",
"structure_string": "Cr4 O6\n1.0\n4.422340 -0.021113 3.045327\n1.589282 4.126950 3.045327\n-0.030913 -0.021113 5.369371\nCr O\n4 6\ndirect\n0.850449 0.850450 0.850449 Cr\n0.649551 0.649552 0.649551 Cr\n0.149551 0.149552 0.149551 Cr\n0.350449 0.350449 0.350449 Cr\n0.051772 0.750000 0.448228 O\n0.750000 0.448228 0.051773 O\n0.448228 0.051774 0.749999 O\n0.948227 0.250001 0.551772 O\n0.551772 0.948228 0.250001 O\n0.250000 0.551774 0.948227 O\n",
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"formula_full": "Cr4 O6",
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},
{
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"created_at": "2022-09-04T14:36:41.254610Z",
"updated_at": "2022-09-04T14:36:41.254641Z",
"structure_string": "B4 N4\n1.0\n3.550709 -0.202991 0.000000\n-1.261175 4.580542 0.000000\n0.000000 0.000000 4.935103\nB N\n4 4\ndirect\n0.858311 0.358394 0.357292 B\n0.141690 0.641606 0.642707 B\n0.641690 0.141606 0.857292 B\n0.358312 0.858394 0.142707 B\n0.158101 0.657016 0.343771 N\n0.658100 0.157016 0.156229 N\n0.841901 0.342984 0.656228 N\n0.341901 0.842984 0.843771 N\n",
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{
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"created_at": "2022-09-04T14:38:06.319184Z",
"updated_at": "2022-09-04T14:38:06.319214Z",
"structure_string": "Na2 Ni2 B2 O6\n1.0\n4.998981 -0.030014 0.017618\n-2.467402 -4.349129 -0.106328\n-1.097927 -0.112435 -5.439037\nNa Ni B O\n2 2 2 6\ndirect\n0.653126 0.320331 0.746012 Na\n0.343804 0.674248 0.250688 Na\n0.998451 0.997291 0.498367 Ni\n0.998439 0.997258 0.998363 Ni\n0.323416 0.657208 0.746887 B\n0.673471 0.337355 0.249811 B\n0.128795 0.344327 0.728365 O\n0.868082 0.650234 0.268355 O\n0.627790 0.782848 0.707035 O\n0.213305 0.842014 0.806428 O\n0.783616 0.152585 0.190271 O\n0.369098 0.211704 0.289660 O\n",
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],
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"volume": 118.5115544400975,
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"formula_full": "Na2 Ni2 B2 O6",
"formula_reduced": "NaNiBO3",
"formula_anonymous": "ABCD3",
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"spacegroup": 2
},
{
"id": "jvasp-107244",
"created_at": "2022-09-04T14:36:56.068374Z",
"updated_at": "2022-09-04T14:36:56.068400Z",
"structure_string": "Al1 Fe3 H1\n1.0\n3.668756 -0.000000 0.000000\n0.000000 3.668756 0.000000\n-0.000000 -0.000000 3.668756\nAl Fe H\n1 3 1\ndirect\n0.500000 0.500000 0.500000 Al\n0.500000 0.000000 -0.000000 Fe\n-0.000000 0.500000 -0.000000 Fe\n0.000000 0.000000 0.500000 Fe\n0.000000 0.000000 0.000000 H\n",
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],
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"volume": 49.38061410164623,
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"formula_full": "Al1 Fe3 H1",
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}
]
}