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{
"id": "jvasp-8621",
"created_at": "2022-09-04T14:37:04.348692Z",
"updated_at": "2022-09-04T14:37:04.348708Z",
"structure_string": "Cr1 H1 O2\n1.0\n2.862219 -0.000191 3.890785\n1.276819 2.561646 3.890785\n-0.000309 -0.000191 4.830166\nCr H O\n1 1 2\ndirect\n0.002329 0.002329 0.002329 Cr\n0.513904 0.513906 0.513905 H\n0.405357 0.405358 0.405357 O\n0.591810 0.591812 0.591811 O\n",
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{
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"structure_string": "Cu10 Si4 S14\n1.0\n6.345419 0.000000 0.000000\n-3.172709 8.175629 -0.321464\n0.000000 0.018318 9.611769\nCu Si S\n10 4 14\ndirect\n0.543466 0.758256 0.299826 Cu\n0.632207 0.607697 0.934669 Cu\n0.975490 0.607697 0.434669 Cu\n0.684139 0.039059 0.002424 Cu\n0.057751 0.464848 0.079914 Cu\n0.407098 0.464848 0.579914 Cu\n0.772000 0.898424 0.663986 Cu\n0.354920 0.039059 0.502424 Cu\n0.921984 0.187320 0.375315 Cu\n0.265337 0.187320 0.875315 Cu\n0.214790 0.758256 0.799826 Si\n0.809174 0.328704 0.726992 Si\n0.519530 0.328703 0.226992 Si\n0.126424 0.898424 0.163986 Si\n0.623585 0.544368 0.386057 S\n0.920784 0.544368 0.886057 S\n0.886703 0.112396 0.820536 S\n0.225694 0.112396 0.320536 S\n0.742896 0.823568 0.089893 S\n0.328037 0.967330 0.962140 S\n0.639293 0.967330 0.462140 S\n0.165579 0.670466 0.248218 S\n0.504887 0.670466 0.748218 S\n0.796210 0.230912 0.160918 S\n0.029936 0.407054 0.529615 S\n0.377118 0.407054 0.029615 S\n0.080672 0.823568 0.589894 S\n0.434702 0.230912 0.660918 S\n",
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"formula_full": "Cu10 Si4 S14",
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{
"id": "jvasp-70990",
"created_at": "2022-09-04T14:36:16.549318Z",
"updated_at": "2022-09-04T14:36:16.549348Z",
"structure_string": "Be1 Ni1 P2\n1.0\n2.813862 0.000000 -0.000000\n0.000000 2.813862 -0.000000\n0.000000 -0.000000 6.823549\nBe Ni P\n1 1 2\ndirect\n0.000000 0.000000 0.538278 Be\n0.500000 0.500000 0.711937 Ni\n0.000000 0.000000 0.901514 P\n0.500000 0.500000 0.348272 P\n",
"nsites": 4,
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"spacegroup": 99
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{
"id": "jvasp-29780",
"created_at": "2022-09-04T14:38:05.660127Z",
"updated_at": "2022-09-04T14:38:05.660149Z",
"structure_string": "Cd1 In1 Ga1 S4\n1.0\n4.028362 -0.000000 0.000000\n-2.014181 3.488663 -0.000000\n0.000000 0.000000 12.608231\nCd In Ga S\n1 1 1 4\ndirect\n0.000000 0.000000 0.543468 Cd\n0.333333 0.666666 0.830229 In\n0.333333 0.666666 0.261077 Ga\n0.000000 0.000000 0.343172 S\n0.666667 0.333333 0.905393 S\n0.333333 0.666666 0.626809 S\n0.333333 0.666666 0.094852 S\n",
"nsites": 7,
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"density_atomic": 0.03950539178226099,
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"formula_full": "Cd1 In1 Ga1 S4",
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"spacegroup": 156
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{
"id": "jvasp-44147",
"created_at": "2022-09-04T14:38:06.003090Z",
"updated_at": "2022-09-04T14:38:06.003115Z",
"structure_string": "Mn6 O1 F11\n1.0\n4.837698 0.048711 -0.000000\n0.048711 4.837698 0.000000\n0.000000 -0.000000 9.876547\nMn O F\n6 1 11\ndirect\n0.010249 0.989752 0.011461 Mn\n0.010249 0.989752 0.321872 Mn\n0.002253 0.997747 0.666667 Mn\n0.506293 0.493707 0.835520 Mn\n0.472871 0.527129 0.166667 Mn\n0.506293 0.493707 0.497813 Mn\n0.190142 0.809859 0.166667 O\n0.778916 0.221085 0.166667 F\n0.704684 0.685425 0.666667 F\n0.691264 0.703201 0.332341 F\n0.691264 0.703201 0.000993 F\n0.199465 0.800535 0.833904 F\n0.296799 0.308736 0.332341 F\n0.296799 0.308736 0.000993 F\n0.814209 0.185791 0.490824 F\n0.199465 0.800535 0.499429 F\n0.314576 0.295316 0.666667 F\n0.814209 0.185791 0.842509 F\n",
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"density": 3.984724202137996,
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"volume": 231.12057439799747,
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"formula_full": "Mn6 O1 F11",
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{
"id": "jvasp-115548",
"created_at": "2022-09-04T14:38:46.944984Z",
"updated_at": "2022-09-04T14:38:46.945011Z",
"structure_string": "Ba1 In1 Br1\n1.0\n3.877847 -0.000000 0.000000\n-0.000000 3.877847 -0.000000\n0.000000 -0.000000 9.201877\nBa In Br\n1 1 1\ndirect\n0.000000 0.000000 0.404505 Ba\n0.000000 0.000000 0.031710 In\n0.000000 0.000000 0.732902 Br\n",
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{
"id": "jvasp-43175",
"created_at": "2022-09-04T14:36:18.445155Z",
"updated_at": "2022-09-04T14:36:18.445185Z",
"structure_string": "Li4 Fe3 O8\n1.0\n5.559865 -0.000884 -0.003264\n-2.779242 4.815310 0.003318\n-2.777750 -1.605612 5.034034\nLi Fe O\n4 3 8\ndirect\n0.994958 0.998101 0.993063 Li\n0.286851 0.644026 0.930915 Li\n0.999613 0.500396 0.500021 Li\n0.717980 0.359668 0.077613 Li\n0.495696 0.004640 0.500347 Fe\n0.008116 0.004657 0.500336 Fe\n0.495677 0.492224 0.500342 Fe\n0.536532 0.768883 0.305391 O\n0.030576 0.254431 0.284985 O\n0.507608 0.254428 0.285008 O\n0.030592 0.777407 0.285000 O\n0.474643 0.237876 0.712549 O\n0.962079 0.742821 0.704927 O\n0.484487 0.742805 0.704943 O\n0.962099 0.220413 0.704934 O\n",
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"volume": 134.73257845432815,
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"formula_full": "Li4 Fe3 O8",
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{
"id": "jvasp-99499",
"created_at": "2022-09-04T14:36:33.846460Z",
"updated_at": "2022-09-04T14:36:33.846493Z",
"structure_string": "Zn3 Fe1 S4\n1.0\n3.779541 0.000891 12.151989\n1.846896 3.297561 12.151989\n0.001520 0.000891 12.726184\nZn Fe S\n3 1 4\ndirect\n-0.000244 -0.000244 -0.000244 Zn\n0.750183 0.750182 0.750182 Zn\n0.500598 0.500597 0.500597 Zn\n0.249652 0.249651 0.249651 Fe\n0.062325 0.062325 0.062325 S\n0.812698 0.812696 0.812697 S\n0.563248 0.563247 0.563247 S\n0.311546 0.311545 0.311545 S\n",
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{
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"created_at": "2022-09-04T14:38:12.130483Z",
"updated_at": "2022-09-04T14:38:12.130507Z",
"structure_string": "W2 Cl4 O4\n1.0\n3.889499 0.000000 0.000000\n0.000000 7.989605 0.000000\n0.000000 0.000000 7.692807\nW Cl O\n2 4 4\ndirect\n0.947930 0.000000 0.485605 W\n0.052071 0.000000 0.985605 W\n0.016746 0.714296 0.452773 Cl\n0.016746 0.285705 0.452773 Cl\n0.983255 0.714296 0.952774 Cl\n0.983255 0.285705 0.952774 Cl\n0.491884 0.000000 0.469394 O\n0.508117 0.000000 0.969394 O\n0.993736 0.000000 0.717456 O\n0.006264 0.000000 0.217455 O\n",
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"volume": 239.05829055797926,
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"formula_full": "W2 Cl4 O4",
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{
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"created_at": "2022-09-04T14:38:12.657593Z",
"updated_at": "2022-09-04T14:38:12.657616Z",
"structure_string": "Ti4 Al2 C2\n1.0\n1.536690 -2.661624 0.000000\n1.536690 2.661624 0.000000\n0.000000 0.000000 13.731026\nTi Al C\n4 2 2\ndirect\n0.333333 0.666667 0.916339 Ti\n0.666667 0.333333 0.416339 Ti\n0.666667 0.333333 0.083661 Ti\n0.333333 0.666667 0.583661 Ti\n0.333333 0.666667 0.250000 Al\n0.666667 0.333333 0.750000 Al\n0.000000 0.000000 0.000000 C\n0.000000 0.000000 0.500000 C\n",
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{
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"created_at": "2022-09-04T14:37:02.147148Z",
"updated_at": "2022-09-04T14:37:02.147168Z",
"structure_string": "Na2 Ce1 O3\n1.0\n4.565309 0.000000 0.000000\n-0.000000 4.565309 0.000000\n0.000000 0.000000 4.682047\nNa Ce O\n2 1 3\ndirect\n0.000000 0.500000 0.500000 Na\n0.500000 0.000000 0.500000 Na\n0.000000 0.000000 0.000000 Ce\n0.000000 0.500000 0.000000 O\n0.500000 0.000000 0.000000 O\n0.000000 0.000000 0.500000 O\n",
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{
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"created_at": "2022-09-04T14:38:53.638659Z",
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"structure_string": "Dy2 Mg2 Mn2 S8\n1.0\n6.587107 -0.163637 4.068159\n2.172711 6.066658 3.716712\n0.063376 -0.125871 7.642337\nDy Mg Mn S\n2 2 2 8\ndirect\n0.500001 0.500000 0.499998 Dy\n-0.000000 0.499999 0.500001 Dy\n0.871546 0.878454 0.878458 Mg\n0.128457 0.121545 0.121542 Mg\n0.500001 0.499999 0.000000 Mn\n0.500003 -0.000002 0.500001 Mn\n0.716334 0.745985 0.768466 S\n0.259366 0.234250 0.725754 S\n0.280631 0.725744 0.234254 S\n0.730784 0.231535 0.254015 S\n0.719368 0.274254 0.765747 S\n0.269218 0.768466 0.745982 S\n0.283666 0.254017 0.231533 S\n0.740636 0.765748 0.274247 S\n",
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