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{
"id": "jvasp-117129",
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"structure_string": "Li1 Cr1 P2 S7\n1.0\n6.383617 0.089057 0.886153\n-0.894540 6.321257 0.886153\n0.056623 0.066126 6.260678\nLi Cr P S\n1 1 2 7\ndirect\n0.750280 0.249721 0.500000 Li\n0.516388 0.483613 -0.000001 Cr\n0.965044 0.627990 0.075642 P\n0.372011 0.034958 0.924357 P\n0.878241 0.506935 0.813110 S\n0.516267 0.822882 0.765681 S\n0.684376 0.603152 0.285804 S\n0.034620 0.965381 -0.000001 S\n0.396848 0.315625 0.714195 S\n0.177119 0.483733 0.234318 S\n0.493067 0.121760 0.186889 S\n",
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{
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{
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"structure_string": "Y4 Ga18 Ir6\n1.0\n7.572701 0.004755 0.000000\n-3.774928 6.564735 0.000000\n-0.000000 0.000000 9.517489\nY Ga Ir\n4 18 6\ndirect\n0.997272 0.669326 0.250000 Y\n0.002728 0.330674 0.750000 Y\n0.669326 0.997272 0.250000 Y\n0.330674 0.002728 0.750000 Y\n0.453618 0.661104 0.750000 Ga\n0.546382 0.338896 0.250000 Ga\n0.661104 0.453618 0.750000 Ga\n0.338896 0.546382 0.250000 Ga\n0.332039 0.332039 0.932361 Ga\n0.667961 0.667961 0.067639 Ga\n0.667961 0.667961 0.432361 Ga\n0.332039 0.332039 0.567639 Ga\n0.334569 0.999059 0.080820 Ga\n0.665431 0.000941 0.580820 Ga\n0.999059 0.334570 0.419180 Ga\n0.334569 0.999059 0.419180 Ga\n0.000940 0.665430 0.580820 Ga\n0.000940 0.665430 0.919180 Ga\n0.999059 0.334570 0.080820 Ga\n0.870960 0.870960 0.750000 Ga\n0.129040 0.129040 0.250000 Ga\n0.665431 0.000941 0.919180 Ga\n0.000000 0.000000 0.000000 Ir\n0.671073 0.328927 -0.000000 Ir\n0.328926 0.671073 -0.000000 Ir\n0.328926 0.671073 0.500000 Ir\n0.671073 0.328927 0.500000 Ir\n0.000000 0.000000 0.500000 Ir\n",
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{
"id": "jvasp-117139",
"created_at": "2022-09-04T14:38:48.664421Z",
"updated_at": "2022-09-04T14:38:48.664439Z",
"structure_string": "Nb6 B4 Ru10\n1.0\n9.483391 0.000000 0.000000\n0.000000 9.483391 0.000000\n-0.000000 0.000000 3.013058\nNb B Ru\n6 4 10\ndirect\n0.823323 0.676677 -0.000000 Nb\n0.176677 0.323323 -0.000000 Nb\n0.323323 0.823323 -0.000000 Nb\n0.676677 0.176677 -0.000000 Nb\n0.500000 0.500000 -0.000000 Nb\n0.000000 0.000000 0.000000 Nb\n0.121198 0.621198 -0.000000 B\n0.878802 0.378802 -0.000000 B\n0.621198 0.878802 -0.000000 B\n0.378802 0.121198 -0.000000 B\n0.500000 0.000000 0.500000 Ru\n0.570976 0.719134 0.500000 Ru\n0.429024 0.280866 0.500000 Ru\n0.070976 0.780866 0.500000 Ru\n0.929024 0.219134 0.500000 Ru\n0.280866 0.570976 0.500000 Ru\n0.719134 0.429024 0.500000 Ru\n0.219134 0.070976 0.500000 Ru\n0.780866 0.929024 0.500000 Ru\n-0.000000 0.500000 0.500000 Ru\n",
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{
"id": "jvasp-106639",
"created_at": "2022-09-04T14:38:48.650493Z",
"updated_at": "2022-09-04T14:38:48.650517Z",
"structure_string": "Ba2 Gd1 U1 O6\n1.0\n5.408504 -0.000000 3.122601\n1.802835 5.099187 3.122601\n-0.000000 -0.000000 6.245203\nBa Gd U O\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Ba\n0.749999 0.750000 0.750000 Ba\n0.499999 0.500000 0.500000 Gd\n0.000000 0.000000 0.000000 U\n0.756596 0.243403 0.243403 O\n0.243402 0.756597 0.756596 O\n0.243402 0.756597 0.243403 O\n0.756596 0.243403 0.756597 O\n0.243403 0.243403 0.756596 O\n0.756595 0.756597 0.243403 O\n",
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"formula_full": "Ba2 Gd1 U1 O6",
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{
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"created_at": "2022-09-04T14:38:48.644478Z",
"updated_at": "2022-09-04T14:38:48.644505Z",
"structure_string": "Th2 Mn4 Si2 C2\n1.0\n5.729012 0.066673 0.000000\n-4.389283 3.682420 0.000000\n0.000000 0.000000 6.758043\nTh Mn Si C\n2 4 2 2\ndirect\n0.556119 0.443881 0.250000 Th\n0.443881 0.556119 0.750000 Th\n0.834229 0.165770 0.071661 Mn\n0.165771 0.834230 0.928338 Mn\n0.165771 0.834230 0.571661 Mn\n0.834229 0.165770 0.428338 Mn\n0.272542 0.727458 0.250000 Si\n0.727458 0.272541 0.750000 Si\n0.000000 0.000000 0.000000 C\n0.000000 0.000000 0.500000 C\n",
"nsites": 10,
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"formula_full": "Th2 Mn4 Si2 C2",
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"formula_anonymous": "ABCD2",
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"spacegroup": 63
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{
"id": "jvasp-110942",
"created_at": "2022-09-04T14:38:48.642181Z",
"updated_at": "2022-09-04T14:38:48.642196Z",
"structure_string": "Ti2 Cr1 Se4\n1.0\n6.270571 -0.019126 3.039233\n5.257106 3.418078 3.039233\n0.012509 0.003688 6.309857\nTi Cr Se\n2 1 4\ndirect\n0.747093 0.747092 0.282420 Ti\n0.252908 0.252908 0.717579 Ti\n0.000000 0.000000 0.000000 Cr\n0.886573 0.886572 0.451104 Se\n0.113427 0.113428 0.548895 Se\n0.628443 0.628442 0.036949 Se\n0.371558 0.371558 0.963050 Se\n",
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{
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"created_at": "2022-09-04T14:38:48.641215Z",
"updated_at": "2022-09-04T14:38:48.641240Z",
"structure_string": "Li2 Ni2 O4\n1.0\n2.877287 -0.000183 -0.001376\n1.438431 2.473975 0.376397\n0.002545 0.207611 9.496648\nLi Ni O\n2 2 4\ndirect\n0.749996 0.499992 0.249991 Li\n0.250003 0.500005 0.750009 Li\n0.500001 0.000004 0.499996 Ni\n0.000001 -0.000003 0.000003 Ni\n0.371307 0.257175 0.112147 O\n0.871321 0.257158 0.612139 O\n0.128680 0.742849 0.387856 O\n0.628699 0.742816 0.887858 O\n",
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{
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"structure_string": "Li6 Co8 O16\n1.0\n5.652301 0.000035 0.000027\n-2.826189 4.667936 -1.635938\n-0.000047 0.009073 9.790443\nLi Co O\n6 8 16\ndirect\n0.249959 0.000000 0.750010 Li\n0.750069 -0.000019 0.249978 Li\n0.500001 -0.000040 -0.000007 Li\n0.000040 0.000039 0.500007 Li\n0.749957 -0.000002 0.749990 Li\n0.250087 0.000017 0.250021 Li\n0.500000 0.500010 0.500001 Co\n0.499991 0.499990 -0.000001 Co\n0.249998 0.500000 0.250000 Co\n0.249994 0.500000 0.750000 Co\n-0.000009 0.499995 0.000000 Co\n-0.000003 0.500006 0.500000 Co\n0.749991 0.499999 0.750000 Co\n0.749996 0.499999 0.250000 Co\n0.891634 0.288181 0.132183 O\n0.644093 0.288195 0.379732 O\n0.144083 0.288185 0.879729 O\n0.608357 0.711818 0.367817 O\n0.108348 0.711808 0.867819 O\n0.391638 0.288189 0.632182 O\n0.355899 0.711815 0.620271 O\n0.640690 0.281397 0.880233 O\n0.896539 0.288191 0.632180 O\n0.396537 0.288181 0.132183 O\n0.859294 0.718602 0.619766 O\n0.359292 0.718589 0.119764 O\n0.140702 0.281411 0.380236 O\n0.603449 0.711810 0.867818 O\n0.855899 0.711804 0.120268 O\n0.103454 0.711819 0.367817 O\n",
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{
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"created_at": "2022-09-04T14:38:48.636937Z",
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{
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"structure_string": "Si1 C1 Cl1\n1.0\n6.477130 -0.000000 0.000000\n-0.000000 6.477130 0.000000\n0.000000 0.000000 4.762595\nSi C Cl\n1 1 1\ndirect\n-0.014880 0.258811 0.000000 Si\n-0.034986 -0.025252 0.000000 C\n0.258317 -0.015636 0.000000 Cl\n",
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]
}