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{
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{
"id": "jvasp-116870",
"created_at": "2022-09-04T14:38:34.295413Z",
"updated_at": "2022-09-04T14:38:34.295441Z",
"structure_string": "Li4 Cr4 Co2 O12\n1.0\n2.811229 0.004797 -0.615445\n-0.645231 11.204859 -2.865829\n-0.046701 -0.022104 6.516745\nLi Cr Co O\n4 4 2 12\ndirect\n0.015785 0.262027 0.031113 Li\n0.015592 0.762041 0.031143 Li\n0.317563 0.071303 0.635551 Li\n0.317738 0.571299 0.635530 Li\n0.006291 0.001185 0.012656 Cr\n0.327011 0.832149 0.654020 Cr\n0.006325 0.501185 0.012648 Cr\n0.327038 0.332149 0.654010 Cr\n0.666679 0.666667 0.333332 Co\n0.666674 0.166667 0.333334 Co\n0.843569 0.950881 0.687256 O\n0.843615 0.450880 0.687244 O\n0.160660 0.555834 0.321191 O\n0.160652 0.055833 0.321198 O\n0.172704 0.777502 0.345476 O\n0.508485 0.118624 0.017126 O\n0.824815 0.714710 0.649540 O\n0.824847 0.214709 0.649540 O\n0.508525 0.618625 0.017127 O\n0.489763 0.382454 0.979412 O\n0.172689 0.277499 0.345466 O\n0.489714 0.882455 0.979424 O\n",
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"formula_full": "Li4 Cr4 Co2 O12",
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{
"id": "jvasp-103904",
"created_at": "2022-09-04T14:37:01.274159Z",
"updated_at": "2022-09-04T14:37:01.274185Z",
"structure_string": "Zn1 H4 C4 O4\n1.0\n4.430100 0.152223 0.614198\n1.437694 4.288580 1.272827\n0.276481 0.179445 6.525107\nZn H C O\n1 4 4 4\ndirect\n0.433193 0.790289 0.262409 Zn\n0.162346 0.050322 0.844826 H\n0.255712 0.375467 0.663625 H\n0.623790 0.694044 0.710133 H\n0.884045 0.633807 0.901910 H\n0.991962 0.200216 0.533577 C\n0.059601 0.275999 0.726019 C\n0.785420 0.508234 0.829774 C\n0.578021 0.357753 0.006137 C\n0.183605 0.929312 0.505143 O\n0.776325 0.386618 0.408300 O\n0.345036 0.529327 0.108213 O\n0.641840 0.058666 0.043828 O\n",
"nsites": 13,
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"elements": [
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],
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"density_atomic": 0.1074261644983962,
"volume": 121.01334959412128,
"volume_molar": 5.605841731499132,
"formula_full": "Zn1 H4 C4 O4",
"formula_reduced": "ZnH4(CO)4",
"formula_anonymous": "AB4C4D4",
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"spacegroup": 1
},
{
"id": "jvasp-119919",
"created_at": "2022-09-04T14:38:48.972598Z",
"updated_at": "2022-09-04T14:38:48.972623Z",
"structure_string": "Rb1 B1 H4\n1.0\n3.522755 0.000000 -0.000000\n0.000000 3.522755 0.000000\n0.000000 -0.000000 4.500733\nRb B H\n1 1 4\ndirect\n0.000000 0.000000 0.000000 Rb\n0.499999 0.499999 0.499999 B\n0.499999 0.499999 0.768051 H\n0.499999 0.499999 0.231948 H\n0.499999 0.000000 0.499999 H\n0.000000 0.499999 0.499999 H\n",
"nsites": 6,
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"elements": [
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"density_atomic": 0.10742444550295342,
"volume": 55.85320894055759,
"volume_molar": 5.605931435628806,
"formula_full": "Rb1 B1 H4",
"formula_reduced": "RbBH4",
"formula_anonymous": "ABC4",
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"spacegroup": 123
},
{
"id": "jvasp-118489",
"created_at": "2022-09-04T14:38:52.981303Z",
"updated_at": "2022-09-04T14:38:52.981318Z",
"structure_string": "Sc1 H2 O2\n1.0\n3.768717 0.000000 -0.000000\n-1.884359 3.263805 -0.000000\n0.000000 0.000000 3.784114\nSc H O\n1 2 2\ndirect\n0.000000 0.000000 0.938442 Sc\n0.666668 0.333333 0.079448 H\n0.333334 0.666666 0.424276 H\n0.666668 0.333333 0.813455 O\n0.333334 0.666666 0.166852 O\n",
"nsites": 5,
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"elements": [
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],
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"density_atomic": 0.10742072094605028,
"volume": 46.5459545976343,
"volume_molar": 5.606125807910458,
"formula_full": "Sc1 H2 O2",
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"formula_anonymous": "AB2C2",
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"spacegroup": 156
},
{
"id": "jvasp-101946",
"created_at": "2022-09-04T14:37:10.373393Z",
"updated_at": "2022-09-04T14:37:10.373422Z",
"structure_string": "Cd1 H4 C4 O4\n1.0\n3.891579 0.119261 0.240857\n0.799765 4.082863 0.788404\n-0.016578 0.075993 7.675643\nCd H C O\n1 4 4 4\ndirect\n0.211297 0.264777 0.278878 Cd\n0.382060 0.956673 0.673763 H\n0.510434 0.516374 0.737259 H\n0.912288 0.013219 0.820516 H\n0.040656 0.572921 0.884006 H\n0.828660 0.725098 0.533661 C\n0.605503 0.745387 0.701407 C\n0.817214 0.784206 0.856359 C\n0.594005 0.804477 0.024097 C\n0.768849 0.969059 0.401810 O\n0.069704 0.466988 0.530765 O\n0.352961 0.062581 0.026987 O\n0.653765 0.560491 0.155933 O\n",
"nsites": 13,
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"elements": [
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],
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"density": 3.135042663817208,
"density_atomic": 0.10741959574450954,
"volume": 121.02074961182731,
"volume_molar": 5.606184531101073,
"formula_full": "Cd1 H4 C4 O4",
"formula_reduced": "CdH4(CO)4",
"formula_anonymous": "AB4C4D4",
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"spacegroup": 2
},
{
"id": "jvasp-117443",
"created_at": "2022-09-04T14:38:26.599744Z",
"updated_at": "2022-09-04T14:38:26.599768Z",
"structure_string": "Li5 Mn3 O5 F3\n1.0\n5.075330 -0.003771 -2.655104\n-1.580527 4.916602 -2.754606\n0.003095 -0.019115 5.982829\nLi Mn O F\n5 3 5 3\ndirect\n0.877733 0.122581 0.247005 Li\n0.864431 0.131377 0.741249 Li\n0.854108 0.603973 0.725653 Li\n0.388011 0.135827 0.271093 Li\n0.377976 0.613570 0.740670 Li\n0.860718 0.611990 0.220394 Mn\n0.375381 0.626525 0.251268 Mn\n0.383259 0.133317 0.749259 Mn\n0.607546 0.386530 0.227355 O\n0.122787 0.405310 0.249621 O\n0.631315 0.850339 0.258375 O\n0.616626 0.368637 0.739742 O\n0.144628 0.868004 0.284707 O\n0.659110 0.878301 0.790023 F\n0.145066 0.891105 0.791647 F\n0.091293 0.372603 0.711931 F\n",
"nsites": 16,
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"elements": [
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"O",
"F"
],
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"density": 3.7515512474133175,
"density_atomic": 0.1074192358771801,
"volume": 148.9491139025967,
"volume_molar": 5.606203312491939,
"formula_full": "Li5 Mn3 O5 F3",
"formula_reduced": "Li5Mn3O5F3",
"formula_anonymous": "A3B3C5D5",
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"spacegroup": 1
},
{
"id": "jvasp-113989",
"created_at": "2022-09-04T14:38:51.891139Z",
"updated_at": "2022-09-04T14:38:51.891158Z",
"structure_string": "Cu2 B1 N2\n1.0\n2.627362 -0.000000 0.000000\n-0.000000 2.627362 0.000000\n-0.000000 -0.000000 6.744163\nCu B N\n2 1 2\ndirect\n0.500000 0.500000 0.828803 Cu\n0.500000 0.500000 0.171197 Cu\n0.000000 0.000000 0.500000 B\n0.000000 0.500000 0.375550 N\n0.500000 0.000000 0.624450 N\n",
"nsites": 5,
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],
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"formula_full": "Cu2 B1 N2",
"formula_reduced": "Cu2BN2",
"formula_anonymous": "AB2C2",
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"spacegroup": 115
},
{
"id": "jvasp-47611",
"created_at": "2022-09-04T14:37:27.197109Z",
"updated_at": "2022-09-04T14:37:27.197134Z",
"structure_string": "Li2 Cr1 Co3 O8\n1.0\n-2.852844 1.647090 4.658676\n-0.000000 3.294181 -4.658676\n-2.824217 -1.630563 -4.646989\nLi Cr Co O\n2 1 3 8\ndirect\n0.876606 0.123394 0.629817 Li\n0.123393 0.876607 0.370183 Li\n0.500000 0.500000 0.500000 Cr\n0.500000 0.500000 -0.000000 Co\n0.500000 -0.000000 -0.000000 Co\n-0.000000 0.500000 0.000000 Co\n0.738700 0.712239 0.765162 O\n0.738700 0.261301 0.765161 O\n0.263777 0.736224 0.791334 O\n0.287762 0.261301 0.765162 O\n0.712238 0.738700 0.234838 O\n0.736223 0.263777 0.208666 O\n0.261300 0.738700 0.234838 O\n0.261300 0.287761 0.234838 O\n",
"nsites": 14,
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"elements": [
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],
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"density": 4.721842587407137,
"density_atomic": 0.10739884846137901,
"volume": 130.35521516820032,
"volume_molar": 5.6072675324499235,
"formula_full": "Li2 Cr1 Co3 O8",
"formula_reduced": "Li2CrCo3O8",
"formula_anonymous": "AB2C3D8",
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},
{
"id": "jvasp-15090",
"created_at": "2022-09-04T14:36:52.738048Z",
"updated_at": "2022-09-04T14:36:52.738073Z",
"structure_string": "Ce1 Cr2 B6\n1.0\n2.958418 0.000000 0.865546\n1.130049 5.140486 1.626193\n-0.005865 -0.001507 5.508727\nCe Cr B\n1 2 6\ndirect\n0.000000 0.000000 0.000000 Ce\n0.845096 0.654903 0.654904 Cr\n0.154903 0.345098 0.345098 Cr\n0.696400 0.540886 0.066315 B\n0.303599 0.459114 0.933685 B\n0.303600 0.933685 0.459114 B\n0.499999 0.358061 0.641941 B\n0.500000 0.641940 0.358061 B\n0.696399 0.066315 0.540887 B\n",
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"elements": [
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"density": 6.1219694087772165,
"density_atomic": 0.10738963113661225,
"volume": 83.8069737715268,
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"formula_full": "Ce1 Cr2 B6",
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"formula_anonymous": "AB2C6",
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"spacegroup": 71
},
{
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"created_at": "2022-09-04T14:36:06.380757Z",
"updated_at": "2022-09-04T14:36:06.380783Z",
"structure_string": "Al12 N4 O12\n1.0\n5.661168 -0.000000 0.000000\n-0.000000 5.710546 0.000000\n0.000000 0.000000 8.065156\nAl N O\n12 4 12\ndirect\n0.750000 0.992543 0.117644 Al\n0.250000 0.507458 0.617644 Al\n0.750000 0.250036 0.742925 Al\n0.250000 0.007458 0.882357 Al\n0.500000 0.000000 0.500000 Al\n0.750000 0.750036 0.757075 Al\n0.250000 0.749965 0.257075 Al\n0.500000 0.500000 0.000000 Al\n0.000000 0.500000 0.000000 Al\n0.750000 0.492542 0.382356 Al\n0.250000 0.249964 0.242925 Al\n0.000000 0.000000 0.500000 Al\n0.250000 0.773509 0.491480 N\n0.250000 0.273508 0.008520 N\n0.750000 0.726492 0.991481 N\n0.750000 0.226492 0.508520 N\n0.513378 0.998140 0.746149 O\n0.750000 0.759291 0.512558 O\n0.250000 0.740710 0.012557 O\n0.513378 0.498139 0.753851 O\n0.486623 0.501861 0.246149 O\n0.013377 0.501861 0.246149 O\n0.750000 0.259291 0.987443 O\n0.250000 0.240709 0.487443 O\n0.013377 0.001861 0.253851 O\n0.486623 0.001861 0.253851 O\n0.986623 0.998140 0.746149 O\n0.986623 0.498139 0.753851 O\n",
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{
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"created_at": "2022-09-04T14:37:04.181954Z",
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"structure_string": "Cu1 H6 N4 O4\n1.0\n4.359304 -0.045230 1.075831\n0.741699 5.364561 1.069456\n0.063508 -0.028976 5.975277\nCu H N O\n1 6 4 4\ndirect\n0.000000 0.000000 0.000000 Cu\n0.878161 0.222419 0.610758 H\n0.121839 0.777580 0.389243 H\n0.885334 0.435893 0.770923 H\n0.114666 0.564106 0.229079 H\n0.784903 0.707389 0.373591 H\n0.215097 0.292610 0.626410 H\n0.610117 0.191084 0.186282 N\n0.389881 0.808915 0.813720 N\n0.005620 0.732618 0.277237 N\n0.994380 0.267381 0.722764 N\n0.630756 0.745506 0.892184 O\n0.369243 0.254493 0.107817 O\n0.616684 0.254501 0.375774 O\n0.383315 0.745498 0.624228 O\n",
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"density_atomic": 0.10738895575673217,
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"formula_full": "Cu1 H6 N4 O4",
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},
{
"id": "jvasp-37885",
"created_at": "2022-09-04T14:38:06.767774Z",
"updated_at": "2022-09-04T14:38:06.767794Z",
"structure_string": "Ca1 Be1 O3\n1.0\n3.597652 -0.000000 0.000000\n-0.000000 3.597652 0.000000\n-0.000000 -0.000000 3.597652\nCa Be O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Ca\n0.500000 0.500000 0.500000 Be\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n0.500000 0.500000 0.000000 O\n",
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],
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"formula_full": "Ca1 Be1 O3",
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}
]
}