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{
"id": "jvasp-48611",
"created_at": "2022-09-04T14:36:46.343945Z",
"updated_at": "2022-09-04T14:36:46.343955Z",
"structure_string": "Li7 Mn1 O3 F3\n1.0\n5.278955 0.053137 -0.056603\n2.523964 5.006111 -0.064503\n2.111085 1.756440 5.051490\nLi Mn O F\n7 1 3 3\ndirect\n0.552801 0.853576 0.365867 Li\n0.115091 0.778806 0.651349 Li\n0.620591 0.697042 0.004753 Li\n0.397080 0.250688 0.997694 Li\n0.876980 0.223912 0.397628 Li\n0.217390 0.547855 0.333220 Li\n0.479971 0.114134 0.620863 Li\n0.945719 0.076110 0.002412 Mn\n0.229658 0.920999 0.239831 O\n0.768785 0.040624 0.775637 O\n0.571595 0.252582 0.246295 O\n0.442107 0.762605 0.727259 F\n0.892408 0.578521 0.249207 F\n0.154547 0.410079 0.726758 F\n",
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"structure_string": "Ca4 B4 H4 O12\n1.0\n-0.000002 3.552087 -0.025911\n9.597952 -0.000006 -0.000006\n0.000006 -2.873553 -7.496714\nCa B H O\n4 4 4 12\ndirect\n0.078995 0.493117 0.287530 Ca\n0.921005 0.993116 0.212469 Ca\n0.921006 0.506884 0.712470 Ca\n0.078996 0.006884 0.787530 Ca\n0.288329 0.236988 0.573981 B\n0.711673 0.736988 0.926019 B\n0.711671 0.763012 0.426019 B\n0.288328 0.263012 0.073981 B\n0.207697 0.760950 0.650009 H\n0.792300 0.260950 0.849990 H\n0.792303 0.239051 0.349991 H\n0.207701 0.739050 0.150010 H\n0.010089 0.831512 0.568440 O\n0.310680 0.379650 0.573322 O\n0.689328 0.879649 0.926678 O\n0.689321 0.620351 0.426678 O\n0.310672 0.120352 0.073322 O\n0.522090 0.153935 0.709469 O\n0.477909 0.653935 0.790531 O\n0.477910 0.846066 0.290531 O\n0.522091 0.346066 0.209469 O\n-0.010089 0.168488 0.431560 O\n0.010088 0.668488 0.068441 O\n-0.010088 0.331512 0.931559 O\n",
"nsites": 24,
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{
"id": "jvasp-78370",
"created_at": "2022-09-04T14:37:57.269370Z",
"updated_at": "2022-09-04T14:37:57.269399Z",
"structure_string": "Rb1 S1\n1.0\n-3.352851 -3.352851 -0.000000\n-3.352851 0.000000 -3.352851\n-0.000000 -3.352851 -3.352851\nRb S\n1 1\ndirect\n0.000000 0.000000 0.000000 Rb\n0.500000 0.500000 0.500000 S\n",
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"elements": [
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"volume": 75.38288550818709,
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{
"id": "jvasp-97451",
"created_at": "2022-09-04T14:36:19.150327Z",
"updated_at": "2022-09-04T14:36:19.150362Z",
"structure_string": "Na6 Sc4 B6 O18\n1.0\n7.388136 0.016974 3.856449\n2.344671 7.006237 3.856449\n0.023522 0.016974 8.334038\nNa Sc B O\n6 4 6 18\ndirect\n0.917895 0.582106 0.250000 Na\n0.082106 0.417894 0.750000 Na\n0.582106 0.249999 0.917895 Na\n0.750000 0.082105 0.417894 Na\n0.250000 0.917894 0.582106 Na\n0.417894 0.750000 0.082106 Na\n0.827436 0.827435 0.827436 Sc\n0.172565 0.172565 0.172565 Sc\n0.672565 0.672564 0.672565 Sc\n0.327435 0.327435 0.327436 Sc\n0.090666 0.750000 0.409334 B\n0.250000 0.590666 0.909335 B\n0.750000 0.409334 0.090666 B\n0.909335 0.249999 0.590666 B\n0.590666 0.909334 0.250000 B\n0.409334 0.090665 0.750000 B\n0.314995 0.156768 0.904457 O\n0.429570 0.070430 0.250000 O\n0.070430 0.250000 0.429570 O\n0.404456 0.656768 0.814996 O\n0.570430 0.929570 0.750001 O\n0.685005 0.843232 0.095544 O\n0.185005 0.595544 0.343232 O\n0.343232 0.185004 0.595544 O\n0.156768 0.904456 0.314996 O\n0.595544 0.343232 0.185005 O\n0.750000 0.570429 0.929571 O\n0.656768 0.814995 0.404456 O\n0.904457 0.314995 0.156768 O\n0.843232 0.095543 0.685005 O\n0.814996 0.404456 0.656769 O\n0.095544 0.685004 0.843232 O\n0.250000 0.429570 0.070430 O\n0.929570 0.750000 0.570430 O\n",
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"formula_full": "Na6 Sc4 B6 O18",
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{
"id": "jvasp-110339",
"created_at": "2022-09-04T14:38:38.741830Z",
"updated_at": "2022-09-04T14:38:38.741847Z",
"structure_string": "Li2 Cu1 Sb1 Cl6\n1.0\n6.237082 0.000000 3.600981\n2.079027 5.880377 3.600981\n0.000000 0.000000 7.201962\nLi Cu Sb Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.749999 Li\n0.250000 0.250000 0.250000 Li\n0.500000 0.500000 0.500000 Cu\n0.000000 0.000000 0.000000 Sb\n0.740531 0.259469 0.259469 Cl\n0.259469 0.259469 0.740530 Cl\n0.259469 0.740531 0.740530 Cl\n0.259469 0.740531 0.259469 Cl\n0.740531 0.259469 0.740530 Cl\n0.740531 0.740531 0.259469 Cl\n",
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"density_atomic": 0.037858425699930656,
"volume": 264.14199257150614,
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"formula_full": "Li2 Cu1 Sb1 Cl6",
"formula_reduced": "Li2CuSbCl6",
"formula_anonymous": "ABC2D6",
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"spacegroup": 225
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{
"id": "jvasp-38128",
"created_at": "2022-09-04T14:38:31.489478Z",
"updated_at": "2022-09-04T14:38:31.489498Z",
"structure_string": "K2 Br1 Cl6 F1\n1.0\n0.000000 4.999601 4.999601\n4.999601 0.000000 4.999601\n4.999601 4.999601 -0.000000\nK Br Cl F\n2 1 6 1\ndirect\n0.250000 0.250000 0.250000 K\n0.750000 0.750000 0.750000 K\n0.000000 0.000000 0.000000 Br\n0.246880 0.753120 0.753120 Cl\n0.246880 0.753120 0.246880 Cl\n0.753120 0.246880 0.753120 Cl\n0.753120 0.753120 0.246880 Cl\n0.246880 0.246880 0.753120 Cl\n0.753120 0.246880 0.246880 Cl\n0.500000 0.500000 0.500000 F\n",
"nsites": 10,
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"density": 2.5898454100699175,
"density_atomic": 0.04000957752853289,
"volume": 249.94015477590298,
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"formula_full": "K2 Br1 Cl6 F1",
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"formula_anonymous": "ABC2D6",
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{
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"created_at": "2022-09-04T14:35:41.546499Z",
"updated_at": "2022-09-04T14:35:41.546532Z",
"structure_string": "Na1 Sr1 Be2\n1.0\n-2.443115 2.443115 3.454402\n2.443115 -2.443115 3.454402\n2.443115 2.443115 -3.454402\nNa Sr Be\n1 1 2\ndirect\n0.500000 0.500000 0.000000 Na\n0.749999 0.250000 0.499999 Sr\n0.000000 0.000000 0.000000 Be\n0.250000 0.749999 0.499999 Be\n",
"nsites": 4,
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{
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"created_at": "2022-09-04T14:36:35.882040Z",
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"structure_string": "K3 Lu1 Cl6\n1.0\n6.674651 -0.000000 3.853611\n2.224884 6.292921 3.853611\n0.000000 0.000000 7.707223\nK Lu Cl\n3 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500000 K\n0.000000 0.000000 0.000000 Lu\n0.765614 0.234385 0.234385 Cl\n0.234385 0.234385 0.765614 Cl\n0.234385 0.765614 0.765614 Cl\n0.234385 0.765614 0.234385 Cl\n0.765614 0.234385 0.765614 Cl\n0.765614 0.765614 0.234385 Cl\n",
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{
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"created_at": "2022-09-04T14:36:08.294179Z",
"updated_at": "2022-09-04T14:36:08.294201Z",
"structure_string": "Na1 P1 F3\n1.0\n5.752952 0.813662 0.555796\n3.583761 5.958652 0.202202\n3.879150 1.855857 2.608198\nNa P F\n1 1 3\ndirect\n0.089755 -0.013460 -0.064369 Na\n0.590929 0.488415 0.450266 P\n0.591881 0.749614 -0.083103 F\n0.587997 0.301910 -0.032856 F\n0.589437 0.773520 0.355063 F\n",
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{
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"created_at": "2022-09-04T14:38:10.120203Z",
"updated_at": "2022-09-04T14:38:10.120214Z",
"structure_string": "Na6 In2 Cl12\n1.0\n3.438068 -5.954909 0.000000\n3.438068 5.954909 0.000000\n-0.000000 0.000000 12.414931\nNa In Cl\n6 2 12\ndirect\n0.333333 0.666667 0.038671 Na\n0.333333 0.666667 0.461329 Na\n0.000000 0.000000 0.750000 Na\n0.000000 0.000000 0.250000 Na\n0.666667 0.333333 0.961329 Na\n0.666667 0.333333 0.538671 Na\n0.333333 0.666667 0.750000 In\n0.666667 0.333333 0.250000 In\n0.955862 0.640397 0.372577 Cl\n0.359603 0.315466 0.372577 Cl\n0.044138 0.684534 0.872577 Cl\n0.315466 0.359603 0.872577 Cl\n0.640397 0.955862 0.872577 Cl\n0.955862 0.315466 0.127422 Cl\n0.640397 0.684534 0.627422 Cl\n0.684534 0.640397 0.127422 Cl\n0.044138 0.359603 0.627422 Cl\n0.359603 0.044138 0.127422 Cl\n0.315466 0.955862 0.627422 Cl\n0.684534 0.044138 0.372577 Cl\n",
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"structure_string": "Sr2 Mg2\n1.0\n5.881884 0.000000 -0.000000\n0.000000 4.145814 0.000000\n0.000000 0.000000 5.883798\nSr Mg\n2 2\ndirect\n0.250000 0.500000 0.250055 Sr\n0.749999 0.500000 0.749945 Sr\n0.749999 0.000000 0.249902 Mg\n0.250000 0.000000 0.750099 Mg\n",
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{
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"structure_string": "Ca1 H1 N1\n1.0\n3.768655 -0.137692 0.194725\n1.765083 3.057214 0.000000\n2.003572 0.881380 3.077094\nCa H N\n1 1 1\ndirect\n0.051559 0.948440 0.051559 Ca\n0.640817 0.359183 0.640817 H\n0.457625 0.542375 0.457625 N\n",
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}