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{
"id": "jvasp-46674",
"created_at": "2022-09-04T14:38:09.140117Z",
"updated_at": "2022-09-04T14:38:09.140139Z",
"structure_string": "Li8 Mn2 O6 F2\n1.0\n4.056123 3.470151 0.000000\n-4.056123 3.470151 0.000000\n0.000000 0.000000 6.386150\nLi Mn O F\n8 2 6 2\ndirect\n0.168136 0.846363 0.497721 Li\n0.153637 0.831864 0.997721 Li\n0.574045 0.879395 0.240347 Li\n0.120605 0.425954 0.740347 Li\n0.879395 0.574045 0.240347 Li\n0.425954 0.120605 0.740347 Li\n0.831864 0.153637 0.997721 Li\n0.846363 0.168136 0.497721 Li\n0.634338 0.634338 0.779221 Mn\n0.365662 0.365662 0.279221 Mn\n0.331041 0.759011 0.752327 O\n0.240989 0.668959 0.252327 O\n0.783130 0.783130 0.013200 O\n0.216869 0.216869 0.513200 O\n0.668959 0.240989 0.252327 O\n0.759011 0.331041 0.752327 O\n0.208517 0.208517 0.976787 F\n0.791482 0.791482 0.476787 F\n",
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{
"id": "jvasp-46849",
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"updated_at": "2022-09-04T14:38:09.390378Z",
"structure_string": "Li4 V2 Co2 O10\n1.0\n6.541771 0.000000 0.000000\n0.000000 6.541771 0.000000\n0.000000 -0.000000 4.555229\nLi V Co O\n4 2 2 10\ndirect\n0.250000 0.750000 0.000000 Li\n0.750000 0.750000 0.000000 Li\n0.750000 0.250000 0.000000 Li\n0.250000 0.250000 0.000000 Li\n0.500000 0.000000 0.620805 V\n0.000000 0.500000 0.379195 V\n0.000000 0.000000 0.500000 Co\n0.500000 0.500000 0.500000 Co\n0.724977 0.500000 0.256713 O\n0.275023 0.500000 0.256713 O\n0.500000 0.275023 0.743287 O\n0.000000 0.224977 0.256713 O\n0.000000 0.775022 0.256713 O\n0.775022 0.000000 0.743287 O\n0.500000 0.000000 0.254918 O\n0.000000 0.500000 0.745082 O\n0.224977 0.000000 0.743287 O\n0.500000 0.724977 0.743287 O\n",
"nsites": 18,
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"formula_full": "Li4 V2 Co2 O10",
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"spacegroup": 129
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{
"id": "jvasp-119243",
"created_at": "2022-09-04T14:38:26.642222Z",
"updated_at": "2022-09-04T14:38:26.642243Z",
"structure_string": "Ca4 Al2 Co2 O10\n1.0\n4.923781 -0.043712 -1.660218\n-0.577809 5.150446 -1.847419\n0.058227 0.045821 8.302747\nCa Al Co O\n4 2 2 10\ndirect\n0.116596 0.641544 0.218731 Ca\n0.398079 0.923004 0.781682 Ca\n0.898052 0.362354 0.781659 Ca\n0.616610 0.080904 0.218740 Ca\n0.293891 0.326390 0.500205 Al\n0.793904 0.677530 0.500207 Al\n0.496906 0.501950 0.000195 Co\n0.996916 0.001949 0.000195 Co\n0.262831 0.260834 0.025618 O\n0.237337 0.742988 0.974785 O\n0.822922 0.922319 0.706443 O\n0.116681 0.081594 0.293965 O\n0.635653 0.386847 0.500205 O\n0.616701 0.716112 0.293987 O\n0.135665 0.617064 0.500213 O\n0.762836 0.268485 0.025614 O\n0.322914 0.287803 0.706428 O\n0.737357 0.735494 0.974801 O\n",
"nsites": 18,
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"elements": [
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"O"
],
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"density": 3.867378543678905,
"density_atomic": 0.08518348938561524,
"volume": 211.30855439034906,
"volume_molar": 7.06961032405999,
"formula_full": "Ca4 Al2 Co2 O10",
"formula_reduced": "Ca2AlCoO5",
"formula_anonymous": "ABC2D5",
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"spacegroup": 46
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{
"id": "jvasp-44749",
"created_at": "2022-09-04T14:38:09.182172Z",
"updated_at": "2022-09-04T14:38:09.182201Z",
"structure_string": "Li4 Ti1 V3 O10\n1.0\n6.644193 0.000000 0.000000\n0.000000 6.644193 0.000000\n0.000000 0.000000 4.519162\nLi Ti V O\n4 1 3 10\ndirect\n0.751019 0.751019 0.000000 Li\n0.751019 0.248980 0.000000 Li\n0.248980 0.248980 0.000000 Li\n0.248980 0.751019 0.000000 Li\n0.500000 0.500000 0.500000 Ti\n0.000000 0.500000 0.606579 V\n0.500000 0.000000 0.393420 V\n0.000000 0.000000 0.500000 V\n0.500000 0.279045 0.258191 O\n0.500000 0.720955 0.258191 O\n0.279045 0.500000 0.741809 O\n0.217491 0.000000 0.264851 O\n0.782508 0.000000 0.264851 O\n0.000000 0.217491 0.735148 O\n0.000000 0.500000 0.235851 O\n0.500000 0.000000 0.764149 O\n0.000000 0.782508 0.735148 O\n0.720955 0.500000 0.741809 O\n",
"nsites": 18,
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"elements": [
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"O"
],
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"density_atomic": 0.09022567016977869,
"volume": 199.49976504612482,
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"formula_full": "Li4 Ti1 V3 O10",
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{
"id": "jvasp-13047",
"created_at": "2022-09-04T14:38:09.330327Z",
"updated_at": "2022-09-04T14:38:09.330353Z",
"structure_string": "K8 Sb4 O6\n1.0\n3.133998 -5.428243 0.000000\n3.133998 5.428243 -0.000000\n0.000000 -0.000000 14.381930\nK Sb O\n8 4 6\ndirect\n0.000000 0.000000 0.733792 K\n0.333333 0.666667 0.606779 K\n0.333333 0.666667 0.945745 K\n0.666667 0.333333 0.445745 K\n0.000000 0.000000 0.493436 K\n0.000000 0.000000 0.993436 K\n0.666667 0.333333 0.106779 K\n0.000000 0.000000 0.233792 K\n0.333333 0.666667 0.171708 Sb\n0.666667 0.333333 0.671708 Sb\n0.333333 0.666667 0.363518 Sb\n0.666667 0.333333 0.863518 Sb\n0.823436 0.646871 0.608875 O\n0.823436 0.176565 0.608875 O\n0.176565 0.353129 0.108875 O\n0.646871 0.823436 0.108875 O\n0.353129 0.176565 0.608875 O\n0.176565 0.823436 0.108875 O\n",
"nsites": 18,
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"elements": [
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"Sb",
"O"
],
"chemical_system": "K-O-Sb",
"density": 3.039947244489757,
"density_atomic": 0.03678471053439623,
"volume": 489.33374052702595,
"volume_molar": 16.371314800394813,
"formula_full": "K8 Sb4 O6",
"formula_reduced": "K4Sb2O3",
"formula_anonymous": "A2B3C4",
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"spacegroup": 186
},
{
"id": "jvasp-119640",
"created_at": "2022-09-04T14:38:52.761643Z",
"updated_at": "2022-09-04T14:38:52.761666Z",
"structure_string": "Er8 Os2 Br8\n1.0\n8.783226 -0.008500 0.094271\n0.088543 8.782783 0.094271\n0.011731 0.011602 6.495364\nEr Os Br\n8 2 8\ndirect\n0.250928 0.901906 0.008659 Er\n0.749073 0.098093 0.991340 Er\n0.098093 0.749072 0.491340 Er\n0.901907 0.250928 0.508659 Er\n0.749964 0.902805 0.509410 Er\n0.250036 0.097194 0.490589 Er\n0.097194 0.250035 0.990589 Er\n0.902806 0.749964 0.009410 Er\n0.005095 0.994904 0.749999 Os\n0.994905 0.005095 0.250000 Os\n0.421928 0.812732 0.409716 Br\n0.578072 0.187267 0.590283 Br\n0.187267 0.578071 0.090283 Br\n0.812733 0.421928 0.909716 Br\n0.417848 0.196114 0.092665 Br\n0.582152 0.803886 0.907334 Br\n0.803887 0.582152 0.407335 Br\n0.196113 0.417847 0.592665 Br\n",
"nsites": 18,
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"elements": [
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"Os",
"Br"
],
"chemical_system": "Br-Er-Os",
"density": 7.813977527368655,
"density_atomic": 0.035924872314105544,
"volume": 501.04562217003286,
"volume_molar": 16.76315146605397,
"formula_full": "Er8 Os2 Br8",
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"formula_anonymous": "AB4C4",
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"spacegroup": 15
},
{
"id": "jvasp-116922",
"created_at": "2022-09-04T14:38:52.154407Z",
"updated_at": "2022-09-04T14:38:52.154430Z",
"structure_string": "Tb4 Al6 Ge8\n1.0\n7.961909 0.029630 0.000000\n-5.685633 5.573728 0.000000\n0.000000 0.000000 7.923222\nTb Al Ge\n4 6 8\ndirect\n0.114828 0.885172 0.419533 Tb\n0.885172 0.114828 0.580467 Tb\n0.385173 0.614828 0.919533 Tb\n0.614828 0.385172 0.080467 Tb\n0.534753 0.965248 0.250000 Al\n0.465248 0.034752 0.750000 Al\n0.965248 0.534753 0.750000 Al\n0.500000 0.500000 0.500000 Al\n0.000000 0.000000 0.000000 Al\n0.034753 0.465248 0.250000 Al\n0.313831 0.686170 0.555847 Ge\n0.206148 0.293852 0.250000 Ge\n0.293852 0.206148 0.750000 Ge\n0.793852 0.706148 0.750000 Ge\n0.706149 0.793852 0.250000 Ge\n0.186170 0.813830 0.055847 Ge\n0.813830 0.186170 0.944152 Ge\n0.686170 0.313830 0.444153 Ge\n",
"nsites": 18,
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],
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"volume": 352.9476921746863,
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"formula_full": "Tb4 Al6 Ge8",
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"formula_anonymous": "A2B3C4",
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},
{
"id": "jvasp-119546",
"created_at": "2022-09-04T14:38:51.607513Z",
"updated_at": "2022-09-04T14:38:51.607541Z",
"structure_string": "Mn5 Sn1 O12\n1.0\n5.091816 -0.008393 0.241884\n-2.555758 4.403948 0.241884\n0.418015 0.724513 8.953601\nMn Sn O\n5 1 12\ndirect\n0.833063 0.166939 0.499999 Mn\n0.333329 0.666672 -0.000000 Mn\n0.666672 0.333330 -0.000000 Mn\n0.166939 0.833062 0.500000 Mn\n0.500001 0.500000 0.499999 Mn\n0.000000 0.000000 0.000000 Sn\n0.962716 0.605595 0.112946 O\n0.680163 0.680162 0.887066 O\n0.394407 0.037285 0.887053 O\n0.201078 0.534211 0.395751 O\n0.868433 0.868433 0.394286 O\n0.798924 0.465790 0.604248 O\n0.465790 0.798923 0.604248 O\n0.319839 0.319839 0.112933 O\n0.605595 0.962715 0.112946 O\n0.037286 0.394405 0.887053 O\n0.534212 0.201078 0.395751 O\n0.131569 0.131568 0.605713 O\n",
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],
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"volume": 198.79796184686725,
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"formula_full": "Mn5 Sn1 O12",
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"spacegroup": 12
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{
"id": "jvasp-120428",
"created_at": "2022-09-04T14:38:52.048462Z",
"updated_at": "2022-09-04T14:38:52.048491Z",
"structure_string": "Pr6 C2 Br10\n1.0\n7.535108 -0.022437 -1.008719\n-2.941333 8.114280 -2.868236\n-0.005585 0.015391 9.160583\nPr C Br\n6 2 10\ndirect\n0.888373 0.959048 0.237200 Pr\n0.111626 0.040952 0.762799 Pr\n0.023282 0.712383 0.915081 Pr\n0.976718 0.287617 0.084918 Pr\n0.599224 0.841222 0.796164 Pr\n0.400776 0.158777 0.203835 Pr\n0.906827 0.965659 0.954339 C\n0.093172 0.034341 0.045660 C\n0.097011 0.374335 0.817187 Br\n0.902989 0.625664 0.182812 Br\n0.165607 0.719196 0.628514 Br\n0.834393 0.280803 0.371485 Br\n0.734176 0.914453 0.530087 Br\n0.452904 0.814220 0.089331 Br\n0.265824 0.085547 0.469912 Br\n0.635932 0.517554 0.714749 Br\n0.547096 0.185779 0.910668 Br\n0.364068 0.482445 0.285250 Br\n",
"nsites": 18,
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"formula_full": "Pr6 C2 Br10",
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"spacegroup": 2
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{
"id": "jvasp-120435",
"created_at": "2022-09-04T14:38:52.052426Z",
"updated_at": "2022-09-04T14:38:52.052444Z",
"structure_string": "Y6 Mn2 Au10\n1.0\n7.136131 -0.008472 3.145037\n2.047575 6.836072 3.145037\n-0.011396 -0.008472 7.798429\nY Mn Au\n6 2 10\ndirect\n0.891704 0.191351 0.620761 Y\n0.620760 0.891704 0.191352 Y\n0.191350 0.620761 0.891705 Y\n0.108295 0.808649 0.379240 Y\n0.379239 0.108296 0.808650 Y\n0.808649 0.379240 0.108296 Y\n0.654119 0.654120 0.654121 Mn\n0.345880 0.345880 0.345881 Mn\n0.060985 0.446436 0.682862 Au\n0.553563 0.317139 0.939015 Au\n0.317138 0.939014 0.553565 Au\n0.939013 0.553565 0.317140 Au\n0.000000 0.000000 0.000000 Au\n0.801750 0.801751 0.801752 Au\n0.499999 0.500000 0.500001 Au\n0.682861 0.060986 0.446436 Au\n0.198248 0.198249 0.198249 Au\n0.446435 0.682861 0.060987 Au\n",
"nsites": 18,
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],
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"volume": 380.94776053520377,
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"formula_full": "Y6 Mn2 Au10",
"formula_reduced": "Y3MnAu5",
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"spacegroup": 148
},
{
"id": "jvasp-119703",
"created_at": "2022-09-04T14:38:51.912168Z",
"updated_at": "2022-09-04T14:38:51.912187Z",
"structure_string": "La4 Mo2 O12\n1.0\n6.289488 0.000000 0.000000\n-0.000000 4.716588 2.917108\n0.000000 0.060953 9.085675\nLa Mo O\n4 2 12\ndirect\n0.587916 0.783512 0.251418 La\n0.087916 0.216488 0.248582 La\n0.912084 0.783512 0.751418 La\n0.412084 0.216488 0.748582 La\n0.500000 0.500000 0.000000 Mo\n0.000000 0.500000 0.500000 Mo\n0.148169 0.159703 0.547764 O\n0.648169 0.840297 0.952235 O\n0.733194 0.293577 0.571074 O\n0.944837 0.601193 0.266701 O\n0.555163 0.601193 0.766701 O\n0.351831 0.159703 0.047764 O\n0.851831 0.840297 0.452235 O\n0.233193 0.706423 0.928926 O\n0.266807 0.706423 0.428926 O\n0.055163 0.398807 0.733299 O\n0.766807 0.293577 0.071074 O\n0.444837 0.398807 0.233299 O\n",
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"volume": 268.40754322727224,
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"formula_full": "La4 Mo2 O12",
"formula_reduced": "La2MoO6",
"formula_anonymous": "AB2C6",
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"spacegroup": 14
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{
"id": "jvasp-119022",
"created_at": "2022-09-04T14:38:51.213261Z",
"updated_at": "2022-09-04T14:38:51.213301Z",
"structure_string": "Er2 B8 Ir8\n1.0\n5.403894 0.000000 0.000000\n0.000000 5.403894 0.000000\n0.000000 0.000000 7.474656\nEr B Ir\n2 8 8\ndirect\n0.000000 0.000000 0.000000 Er\n0.500000 0.500000 0.500000 Er\n0.500000 0.828198 0.847607 B\n0.328199 0.000000 0.347607 B\n0.671800 0.000000 0.347607 B\n0.500000 0.171801 0.847607 B\n-0.000000 0.328199 0.652394 B\n0.171801 0.500000 0.152394 B\n0.828198 0.500000 0.152394 B\n-0.000000 0.671800 0.652394 B\n0.500000 0.749200 0.145295 Ir\n0.250799 0.500000 0.854705 Ir\n0.749200 0.500000 0.854705 Ir\n-0.000000 0.750799 0.354705 Ir\n-0.000000 0.249200 0.354705 Ir\n0.249200 0.000000 0.645296 Ir\n0.750799 0.000000 0.645296 Ir\n0.500000 0.250799 0.145295 Ir\n",
"nsites": 18,
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"elements": [
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"formula_full": "Er2 B8 Ir8",
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"formula_anonymous": "AB4C4",
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"spacegroup": 137
}
]
}