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{
"id": "jvasp-16907",
"created_at": "2022-09-04T14:37:38.533824Z",
"updated_at": "2022-09-04T14:37:38.533850Z",
"structure_string": "Ir2 N4\n1.0\n2.789519 0.000000 0.000000\n0.000000 4.094053 0.000000\n0.000000 -0.000000 4.932143\nIr N\n2 4\ndirect\n0.500000 0.500000 0.500000 Ir\n0.000000 0.000000 0.000000 Ir\n0.500000 0.371499 0.908867 N\n0.500000 0.628500 0.091132 N\n0.000000 0.128500 0.408867 N\n0.000000 0.871499 0.591132 N\n",
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{
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"structure_string": "Mn8 O14 F2\n1.0\n-4.330658 0.000000 0.023066\n0.025025 5.382473 -4.832937\n0.025025 -5.382473 -4.832937\nMn O F\n8 14 2\ndirect\n0.523899 0.685194 0.053015 Mn\n0.500002 0.301302 0.948698 Mn\n0.476104 0.196985 0.564805 Mn\n0.500002 0.803931 0.446070 Mn\n0.980133 0.948213 0.793120 Mn\n0.000001 0.553092 0.696909 Mn\n0.019870 0.456880 0.301788 Mn\n0.000000 0.052079 0.197922 Mn\n0.233180 0.770405 0.652077 O\n0.233447 0.266614 0.154934 O\n0.225942 0.400628 0.519267 O\n0.260615 0.019420 0.399145 O\n0.271067 0.517274 0.901614 O\n0.269625 0.654282 0.262991 O\n0.254830 0.151937 0.770740 O\n0.728936 0.348387 0.732727 O\n0.745172 0.479260 0.098063 O\n0.730378 0.987009 0.595719 O\n0.766823 0.597924 0.479595 O\n0.774061 0.730733 0.849373 O\n0.766555 0.095066 0.983386 O\n0.739387 0.850855 0.230580 O\n0.750823 0.231991 0.349462 F\n0.249180 0.900537 0.018009 F\n",
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"formula_full": "Mn8 O14 F2",
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{
"id": "jvasp-43015",
"created_at": "2022-09-04T14:37:31.354158Z",
"updated_at": "2022-09-04T14:37:31.354183Z",
"structure_string": "Li2 Co1 O2\n1.0\n4.992230 -0.078200 0.000655\n2.825866 4.116183 -0.000655\n-4.222119 -1.412842 2.259661\nLi Co O\n2 1 2\ndirect\n0.303950 0.803949 0.499999 Li\n0.696051 0.196050 0.500001 Li\n-0.000000 0.499999 0.499999 Co\n0.356939 0.356939 0.000000 O\n0.643062 0.643061 0.000000 O\n",
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"formula_full": "Li2 Co1 O2",
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"spacegroup": 71
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{
"id": "jvasp-93954",
"created_at": "2022-09-04T14:36:16.890564Z",
"updated_at": "2022-09-04T14:36:16.890584Z",
"structure_string": "Mn2 O4\n1.0\n2.870580 0.000000 0.000000\n-2.870580 4.525288 0.000000\n0.000000 0.000000 4.335661\nMn O\n2 4\ndirect\n0.000000 0.000000 0.000000 Mn\n0.000000 0.500000 0.500000 Mn\n0.328952 0.828952 0.221174 O\n0.328951 0.328951 0.278826 O\n0.671049 0.671049 0.721174 O\n0.671049 0.171049 0.778826 O\n",
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"elements": [
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"volume": 56.321108842229464,
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"formula_full": "Mn2 O4",
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},
{
"id": "jvasp-18888",
"created_at": "2022-09-04T14:36:12.865527Z",
"updated_at": "2022-09-04T14:36:12.865550Z",
"structure_string": "Mn2 O4\n1.0\n2.870554 0.000000 0.000000\n0.000000 4.335697 -0.000000\n0.000000 -0.000000 4.525261\nMn O\n2 4\ndirect\n0.000000 0.000000 0.000000 Mn\n0.499999 0.500000 0.500000 Mn\n0.499999 0.778848 0.171071 O\n0.000000 0.721153 0.671071 O\n0.000000 0.278848 0.328928 O\n0.499999 0.221152 0.828928 O\n",
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"spacegroup": 58
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{
"id": "jvasp-57823",
"created_at": "2022-09-04T14:37:14.081080Z",
"updated_at": "2022-09-04T14:37:14.081105Z",
"structure_string": "H8 C4 O8\n1.0\n3.458194 0.000000 0.000000\n0.000000 5.349098 0.000000\n0.000000 0.000000 10.148202\nH C O\n8 4 8\ndirect\n0.069344 0.328212 0.603042 H\n0.535907 0.353005 0.358625 H\n0.964091 0.353005 0.858625 H\n0.035908 0.853005 0.141375 H\n0.569344 0.828212 0.896958 H\n0.930655 0.828212 0.396958 H\n0.430655 0.328212 0.103042 H\n0.464092 0.853005 0.641375 H\n0.684578 0.666673 0.842193 C\n0.815420 0.666673 0.342193 C\n0.184579 0.166673 0.657807 C\n0.315421 0.166673 0.157807 C\n0.650275 0.644782 0.720896 O\n0.642535 0.499979 0.415972 O\n0.349724 0.144782 0.279104 O\n0.142535 -0.000021 0.084028 O\n0.150276 0.144782 0.779104 O\n0.357464 -0.000021 0.584028 O\n0.857464 0.499979 0.915972 O\n0.849723 0.644782 0.220896 O\n",
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"elements": [
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"volume": 187.7236590844128,
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"formula_full": "H8 C4 O8",
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{
"id": "jvasp-52311",
"created_at": "2022-09-04T14:37:08.026935Z",
"updated_at": "2022-09-04T14:37:08.026962Z",
"structure_string": "Li2 Cu2 B2 O6\n1.0\n5.227227 -0.026754 -0.040890\n-2.589220 4.543112 0.027811\n-2.359231 -1.388093 4.772776\nLi Cu B O\n2 2 2 6\ndirect\n0.469038 0.394955 0.708686 Li\n0.530964 0.605046 0.291315 Li\n0.153884 0.774754 0.742994 Cu\n0.846118 0.225247 0.257007 Cu\n0.826121 0.083845 0.749012 B\n0.173881 0.916156 0.250989 B\n0.047991 0.315840 0.679457 O\n0.642670 0.140546 0.841094 O\n0.764727 0.795410 0.709265 O\n0.235275 0.204591 0.290736 O\n0.357332 0.859455 0.158907 O\n0.952011 0.684162 0.320544 O\n",
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"volume": 112.63099856112457,
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"formula_full": "Li2 Cu2 B2 O6",
"formula_reduced": "LiCuBO3",
"formula_anonymous": "ABCD3",
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"spacegroup": 2
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{
"id": "jvasp-42641",
"created_at": "2022-09-04T14:35:50.685772Z",
"updated_at": "2022-09-04T14:35:50.685801Z",
"structure_string": "Li3 V2 Cr2 O8\n1.0\n5.828861 -0.001456 -0.035418\n-2.876616 5.100297 0.046160\n-2.940012 -1.682580 4.744516\nLi V Cr O\n3 2 2 8\ndirect\n0.500000 -0.000000 -0.000000 Li\n0.000000 0.000000 0.500000 Li\n0.000000 0.500000 0.500000 Li\n-0.000000 0.500000 -0.000000 V\n0.500000 0.500000 0.500000 V\n0.499999 0.500000 -0.000000 Cr\n0.000000 0.000000 0.000000 Cr\n0.515675 0.736024 0.759920 O\n0.483982 0.722905 0.238988 O\n0.976206 0.736115 0.220335 O\n0.989070 0.746384 0.757398 O\n0.010929 0.253616 0.242602 O\n0.023794 0.263885 0.779666 O\n0.516018 0.277095 0.761012 O\n0.484325 0.263976 0.240081 O\n",
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"formula_full": "Li3 V2 Cr2 O8",
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"spacegroup": 12
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{
"id": "jvasp-37212",
"created_at": "2022-09-04T14:37:53.249409Z",
"updated_at": "2022-09-04T14:37:53.249424Z",
"structure_string": "Si3 B12\n1.0\n3.117275 1.799760 4.182100\n-3.117275 1.799760 4.182100\n0.000000 -3.599519 4.182100\nSi B\n3 12\ndirect\n0.327420 0.327420 0.327420 Si\n0.672580 0.672580 0.672580 Si\n0.500000 0.500000 0.500000 Si\n0.823745 0.274226 0.823746 B\n0.823746 0.823746 0.274225 B\n0.274226 0.823745 0.823746 B\n0.725774 0.176254 0.176254 B\n0.176254 0.176254 0.725776 B\n0.176254 0.725774 0.176254 B\n0.985919 0.677526 0.985920 B\n0.985920 0.985920 0.677525 B\n0.677526 0.985919 0.985920 B\n0.322474 0.014081 0.014080 B\n0.014080 0.014080 0.322475 B\n0.014081 0.322474 0.014080 B\n",
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{
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"created_at": "2022-09-04T14:36:36.270542Z",
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"structure_string": "Li2 Mn2 O4\n1.0\n2.815196 0.000000 0.000000\n0.000000 4.668048 0.000000\n0.000000 0.000000 5.713332\nLi Mn O\n2 2 4\ndirect\n0.500001 0.500000 0.878622 Li\n0.000000 0.000000 0.121378 Li\n0.500001 0.500000 0.362681 Mn\n0.000000 0.000000 0.637318 Mn\n0.500001 0.000000 0.862874 O\n0.000000 0.500000 0.600284 O\n0.500001 0.000000 0.399716 O\n0.000000 0.500000 0.137126 O\n",
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{
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"created_at": "2022-09-04T14:37:29.497364Z",
"updated_at": "2022-09-04T14:37:29.497392Z",
"structure_string": "Co4 Cu3 O12\n1.0\n5.790109 -0.000000 -2.047113\n-2.895055 5.014383 -2.047113\n0.000000 0.000000 6.141339\nCo Cu O\n4 3 12\ndirect\n-0.000000 -0.000000 0.500000 Co\n0.000000 0.500000 0.000000 Co\n0.500000 0.500000 0.500001 Co\n0.500000 0.000000 0.000000 Co\n0.500000 0.500000 0.000001 Cu\n0.000000 0.500000 0.500000 Cu\n0.500000 -0.000000 0.500000 Cu\n0.688132 0.505692 0.817561 O\n0.182440 0.311869 0.494308 O\n0.505693 0.817560 0.688132 O\n0.688132 0.870570 0.182440 O\n0.129430 0.817560 0.311869 O\n0.817561 0.688131 0.505694 O\n0.311869 0.494307 0.182440 O\n0.870571 0.182440 0.688132 O\n0.182440 0.688131 0.870572 O\n0.817561 0.311869 0.129430 O\n0.494307 0.182440 0.311869 O\n0.311869 0.129429 0.817561 O\n",
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{
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"structure_string": "Ti2 Fe2 H2\n1.0\n-2.899664 0.000000 0.000000\n0.000000 -0.000000 -4.265001\n0.000000 -4.552356 -0.000000\nTi Fe H\n2 2 2\ndirect\n0.499999 0.750000 0.253422 Ti\n0.499999 0.250000 0.746579 Ti\n0.000000 0.750000 0.696501 Fe\n0.000000 0.250000 0.303500 Fe\n0.000000 0.500000 0.000000 H\n0.000000 0.000000 0.000000 H\n",
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}