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{
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{
"id": "jvasp-1969",
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"updated_at": "2022-09-04T14:36:15.714271Z",
"structure_string": "Ca2 Br1 N1\n1.0\n3.580072 0.004804 6.216885\n1.665777 3.168931 6.216885\n0.007941 0.004804 7.174017\nCa Br N\n2 1 1\ndirect\n0.225956 0.225955 0.225957 Ca\n0.774045 0.774042 0.774047 Ca\n0.000000 0.000000 0.000000 Br\n0.500001 0.499998 0.500002 N\n",
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{
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"structure_string": "Ca2 Br1\n1.0\n5.908811 -0.000000 0.000000\n-2.954405 5.117180 -0.000000\n-0.000000 -0.000000 3.757838\nCa Br\n2 1\ndirect\n0.333333 0.666667 0.000000 Ca\n0.666667 0.333333 0.000000 Ca\n0.000000 0.000000 0.000000 Br\n",
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{
"id": "jvasp-120942",
"created_at": "2022-09-04T14:38:51.101023Z",
"updated_at": "2022-09-04T14:38:51.101057Z",
"structure_string": "Ca2 Br1\n1.0\n5.596199 0.000000 1.781338\n0.000000 3.768932 0.000000\n2.512786 0.000000 6.800056\nCa Br\n2 1\ndirect\n-0.032258 0.000000 -0.034183 Ca\n-0.034410 0.000000 0.466901 Ca\n0.466668 0.000000 -0.032718 Br\n",
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"volume": 126.55450048313787,
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"formula_full": "Ca2 Br1",
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{
"id": "jvasp-120945",
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"updated_at": "2022-09-04T14:38:53.530368Z",
"structure_string": "Ca2 Br1\n1.0\n3.688687 0.000000 0.000000\n0.000000 3.756475 0.000000\n0.000000 0.000000 8.335285\nCa Br\n2 1\ndirect\n-0.033349 0.000000 0.714825 Ca\n-0.033349 0.000000 0.285176 Ca\n0.466698 0.000000 0.000000 Br\n",
"nsites": 3,
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"elements": [
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"density": 2.3012253429640146,
"density_atomic": 0.02597457754704056,
"volume": 115.4975473447809,
"volume_molar": 23.184749584834496,
"formula_full": "Ca2 Br1",
"formula_reduced": "Ca2Br",
"formula_anonymous": "AB2",
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"spacegroup": 47
},
{
"id": "jvasp-9798",
"created_at": "2022-09-04T14:38:08.617630Z",
"updated_at": "2022-09-04T14:38:08.617653Z",
"structure_string": "Ca2 Bi4 O8\n1.0\n7.081440 -0.024230 -0.003348\n-0.044387 7.082087 -0.001727\n-3.516067 -3.527818 5.028177\nCa Bi O\n2 4 8\ndirect\n0.624999 0.875003 0.749955 Ca\n0.374979 0.124994 0.249961 Ca\n0.001132 0.487978 0.487922 Bi\n0.986766 -0.000032 0.487858 Bi\n0.012055 0.498884 0.012057 Bi\n0.500027 0.513159 0.012025 Bi\n0.266302 0.728974 0.009226 O\n0.219889 0.257235 0.490907 O\n0.771019 0.233689 0.490992 O\n0.752859 0.765107 0.035695 O\n0.229324 0.717076 0.464278 O\n0.734987 0.747110 0.464236 O\n0.242838 0.280167 0.009100 O\n0.782818 0.270657 0.035785 O\n",
"nsites": 14,
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"elements": [
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"density": 6.878835099194433,
"density_atomic": 0.05554731293171356,
"volume": 252.03739408980476,
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"formula_full": "Ca2 Bi4 O8",
"formula_reduced": "Ca(BiO2)2",
"formula_anonymous": "AB2C4",
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"spacegroup": 98
},
{
"id": "jvasp-10031",
"created_at": "2022-09-04T14:37:12.070274Z",
"updated_at": "2022-09-04T14:37:12.070300Z",
"structure_string": "Ca2 Bi4 O8\n1.0\n6.995636 -0.034419 -0.011898\n3.468010 6.075607 -0.011898\n3.478166 2.008121 5.679823\nCa Bi O\n2 4 8\ndirect\n0.125000 0.625000 0.624999 Ca\n0.625001 0.125000 0.624999 Ca\n-0.001447 -0.001447 0.001447 Bi\n0.251448 0.251448 0.248552 Bi\n0.625000 0.625000 0.125000 Bi\n0.625001 0.625000 0.624999 Bi\n0.383290 0.383290 0.383425 O\n0.380685 0.850067 0.384625 O\n0.383291 0.383290 0.849996 O\n0.850067 0.380685 0.384625 O\n0.399934 0.869316 0.865374 O\n0.869317 0.399934 0.865374 O\n0.866711 0.866711 0.400003 O\n0.866711 0.866711 0.866574 O\n",
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"volume": 242.42312344064166,
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"formula_full": "Ca2 Bi4 O8",
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"formula_anonymous": "AB2C4",
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"spacegroup": 74
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{
"id": "jvasp-10162",
"created_at": "2022-09-04T14:37:09.401590Z",
"updated_at": "2022-09-04T14:37:09.401612Z",
"structure_string": "Ca2 Bi4 O8\n1.0\n3.536965 -0.000039 -0.000090\n-1.768449 6.895667 0.036737\n-1.768344 -1.832183 10.016126\nCa Bi O\n2 4 8\ndirect\n0.490266 0.733521 0.239022 Ca\n0.490177 0.233416 0.739087 Ca\n0.702306 0.309912 0.086728 Bi\n0.702153 0.809830 0.586642 Bi\n0.278282 0.157103 0.391473 Bi\n0.278133 0.657022 0.891391 Bi\n0.668136 0.573392 0.755028 O\n0.668281 0.073526 0.255090 O\n0.312161 0.893416 0.723020 O\n0.312309 0.393547 0.223088 O\n0.120605 0.337217 0.896090 O\n0.120663 0.837284 0.396072 O\n0.859853 0.629725 0.082032 O\n0.859790 0.129655 0.582043 O\n",
"nsites": 14,
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"density": 7.090122165899108,
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"volume": 244.52662904921792,
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"formula_full": "Ca2 Bi4 O8",
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"formula_anonymous": "AB2C4",
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"spacegroup": 12
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{
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"created_at": "2022-09-04T14:37:28.135567Z",
"updated_at": "2022-09-04T14:37:28.135588Z",
"structure_string": "Ca2 Bi4 O8\n1.0\n3.536858 0.000099 0.000077\n1.768378 6.895880 -0.031728\n1.768197 1.825341 10.017156\nCa Bi O\n2 4 8\ndirect\n0.243327 0.266388 0.238997 Ca\n0.743160 0.766676 0.739119 Ca\n0.607612 0.690020 0.086770 Bi\n0.107679 0.190224 0.586594 Bi\n0.878860 0.842839 0.391517 Bi\n0.378847 0.343045 0.891341 Bi\n0.905197 0.426717 0.754972 O\n0.405297 0.926366 0.255122 O\n0.581227 0.106697 0.722992 O\n0.081270 0.606349 0.223144 O\n0.216568 0.662838 0.896108 O\n0.716682 0.162658 0.396051 O\n0.769899 0.370227 0.082010 O\n0.269833 0.870399 0.582066 O\n",
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"volume": 244.51829946392255,
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"formula_full": "Ca2 Bi4 O8",
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"formula_anonymous": "AB2C4",
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{
"id": "jvasp-9920",
"created_at": "2022-09-04T14:38:05.896130Z",
"updated_at": "2022-09-04T14:38:05.896157Z",
"structure_string": "Ca2 Bi4 O8\n1.0\n3.400426 0.000000 0.000000\n-1.700213 5.730999 0.000000\n-0.000000 -0.000000 11.351154\nCa Bi O\n2 4 8\ndirect\n0.384240 0.768479 0.750000 Ca\n0.615762 0.231522 0.250000 Ca\n0.868007 0.736014 0.077558 Bi\n0.131995 0.263987 0.922442 Bi\n0.868007 0.736014 0.422442 Bi\n0.131995 0.263987 0.577557 Bi\n0.224488 0.448978 0.378336 O\n0.775514 0.551023 0.621663 O\n0.775514 0.551023 0.878336 O\n0.224488 0.448978 0.121663 O\n0.974983 0.949964 0.250000 O\n0.025019 0.050037 0.750000 O\n0.500001 -0.000000 0.000000 O\n0.500001 -0.000000 0.500000 O\n",
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{
"id": "jvasp-9229",
"created_at": "2022-09-04T14:37:27.785211Z",
"updated_at": "2022-09-04T14:37:27.785239Z",
"structure_string": "Ca2 Bi4 O12\n1.0\n5.638448 -0.000087 -0.000022\n0.000076 5.925600 -0.000042\n0.000047 0.000699 8.139937\nCa Bi O\n2 4 12\ndirect\n0.475188 0.421435 0.250056 Ca\n0.975190 0.078557 0.749932 Ca\n0.495125 0.986692 0.000662 Bi\n0.995126 0.513300 0.999328 Bi\n0.995024 0.513318 0.500634 Bi\n0.495024 0.986673 0.499355 Bi\n0.366956 0.965672 0.750016 O\n0.866956 0.534320 0.249973 O\n0.321860 0.680590 0.063433 O\n0.821861 0.819403 0.936557 O\n0.202608 0.211962 0.441580 O\n0.202826 0.212087 0.058548 O\n0.702827 0.287908 0.941441 O\n0.607659 0.044792 0.250019 O\n0.821667 0.819316 0.563508 O\n0.321667 0.680676 0.436481 O\n0.702610 0.288030 0.558409 O\n0.107660 0.455201 0.749968 O\n",
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{
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"structure_string": "Ca2 Bi4\n1.0\n-0.000000 0.000000 -4.590738\n-4.760206 0.000000 -0.000000\n2.380103 8.574916 -0.000000\nCa Bi\n2 4\ndirect\n0.750000 0.099203 0.198405 Ca\n0.250000 0.900799 0.801596 Ca\n0.750000 0.434410 0.868819 Bi\n0.250000 0.565592 0.131181 Bi\n0.750000 0.742537 0.485072 Bi\n0.250000 0.257465 0.514928 Bi\n",
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{
"id": "jvasp-40493",
"created_at": "2022-09-04T14:38:12.580317Z",
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"structure_string": "Ca2 Bi2 O6\n1.0\n5.940062 0.000034 0.000335\n2.970000 5.144229 0.000553\n2.969732 1.714431 5.067328\nCa Bi O\n2 2 6\ndirect\n0.137836 0.137837 0.586491 Ca\n0.862165 0.862163 0.413507 Ca\n0.355118 0.355114 0.934655 Bi\n0.644882 0.644886 0.065343 Bi\n0.737232 0.037820 0.761447 O\n0.037821 0.463500 0.761447 O\n0.463502 0.737231 0.761447 O\n0.536499 0.262768 0.238552 O\n0.962180 0.536499 0.238552 O\n0.262769 0.962180 0.238552 O\n",
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"formula_full": "Ca2 Bi2 O6",
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}
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}