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{
"id": "jvasp-120754",
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"structure_string": "Fe10 O14 F6\n1.0\n4.423078 0.009817 0.004475\n0.221604 4.479054 0.007492\n-0.004157 -0.073226 14.379554\nFe O F\n10 14 6\ndirect\n0.002464 0.003692 0.985335 Fe\n0.506290 0.502757 0.097962 Fe\n0.525298 0.545465 0.693574 Fe\n0.469387 0.471105 0.501289 Fe\n0.493182 0.506334 0.903355 Fe\n0.474189 0.475668 0.302673 Fe\n0.012972 0.014607 0.403272 Fe\n-0.001780 0.005108 0.602044 Fe\n0.014135 0.970590 0.804844 Fe\n0.010359 0.009577 0.207018 Fe\n0.711016 0.310290 -0.001093 O\n0.808236 0.822717 0.700683 O\n0.791987 0.805083 0.896714 O\n0.697574 0.307307 0.201424 O\n0.692634 0.299546 0.402690 O\n0.701559 0.312027 0.599287 O\n0.297282 0.687459 0.200959 O\n0.306479 0.681839 0.798524 O\n0.293693 0.697986 0.599718 O\n0.291565 0.697187 -0.001923 O\n0.197162 0.187424 0.305982 O\n0.193201 0.186272 0.501871 O\n0.214278 0.193166 0.896470 O\n0.286635 0.685704 0.402706 O\n0.807188 0.824903 0.094957 F\n0.213390 0.195550 0.700921 F\n0.200186 0.185580 0.091791 F\n0.717802 0.312027 0.798093 F\n0.788551 0.806176 0.502416 F\n0.783072 0.796837 0.306441 F\n",
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"structure_string": "Sr1 Pb1 O1\n1.0\n3.681785 1.514466 0.000000\n1.295091 7.155024 0.000000\n0.000000 0.000000 3.749611\nSr Pb O\n1 1 1\ndirect\n0.006484 -0.116536 0.000000 Sr\n-0.029179 0.420378 0.000000 Pb\n0.327539 0.065013 0.000000 O\n",
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{
"id": "jvasp-119947",
"created_at": "2022-09-04T14:38:49.212436Z",
"updated_at": "2022-09-04T14:38:49.212462Z",
"structure_string": "Ba1 Cr1 F1\n1.0\n5.116681 -0.000000 -0.000000\n-2.558341 4.431176 0.000000\n-0.000000 0.000000 3.432621\nBa Cr F\n1 1 1\ndirect\n0.000000 0.000000 0.000000 Ba\n0.333334 0.666667 0.000000 Cr\n0.666667 0.333333 0.000000 F\n",
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"volume": 77.82752088843289,
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"formula_full": "Ba1 Cr1 F1",
"formula_reduced": "BaCrF",
"formula_anonymous": "ABC",
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"spacegroup": 187
},
{
"id": "jvasp-117017",
"created_at": "2022-09-04T14:38:49.213246Z",
"updated_at": "2022-09-04T14:38:49.213266Z",
"structure_string": "Mn4 Si3 Ni5\n1.0\n4.616149 -0.016415 0.000000\n-2.298064 4.003499 0.000000\n-0.000000 -0.000000 7.262061\nMn Si Ni\n4 3 5\ndirect\n0.319233 0.680769 0.825707 Mn\n0.678657 0.321345 0.675654 Mn\n0.678657 0.321345 0.324346 Mn\n0.319233 0.680769 0.174293 Mn\n0.987417 0.012585 0.242601 Si\n0.987417 0.012585 0.757399 Si\n0.193925 0.806076 0.500000 Si\n0.681597 0.811915 0.500000 Ni\n0.188087 0.318405 0.500000 Ni\n0.816435 0.183567 -0.000000 Ni\n0.331876 0.182501 -0.000000 Ni\n0.817501 0.668126 -0.000000 Ni\n",
"nsites": 12,
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"elements": [
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"formula_full": "Mn4 Si3 Ni5",
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{
"id": "jvasp-117976",
"created_at": "2022-09-04T14:38:49.221839Z",
"updated_at": "2022-09-04T14:38:49.221865Z",
"structure_string": "Ca1 Ga1 N1\n1.0\n4.497589 -0.000000 -0.000000\n-2.248795 3.895027 0.000000\n-0.000000 -0.000000 4.238384\nCa Ga N\n1 1 1\ndirect\n0.000000 0.000000 0.000000 Ca\n0.333335 0.666667 0.000000 Ga\n0.666668 0.333333 0.000000 N\n",
"nsites": 3,
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{
"id": "jvasp-113457",
"created_at": "2022-09-04T14:38:49.229088Z",
"updated_at": "2022-09-04T14:38:49.229112Z",
"structure_string": "Ba1 Li1 Bi1\n1.0\n6.487496 -1.276040 0.000000\n-1.013296 5.002881 0.000000\n0.000000 0.000000 3.836996\nBa Li Bi\n1 1 1\ndirect\n0.474510 0.118749 0.000000 Ba\n0.045462 0.403600 0.000000 Li\n-0.122563 -0.180207 0.000000 Bi\n",
"nsites": 3,
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{
"id": "jvasp-109383",
"created_at": "2022-09-04T14:38:49.234713Z",
"updated_at": "2022-09-04T14:38:49.234735Z",
"structure_string": "Mn1 Cd4 S5\n1.0\n4.111527 0.001624 16.521347\n2.026254 3.577562 16.521347\n0.002786 0.001624 17.025263\nMn Cd S\n1 4 5\ndirect\n0.400714 0.400712 0.400714 Mn\n0.002102 0.002102 0.002102 Cd\n0.600575 0.600572 0.600574 Cd\n0.199040 0.199039 0.199039 Cd\n0.797379 0.797375 0.797378 Cd\n0.951613 0.951608 0.951611 S\n0.550060 0.550057 0.550059 S\n0.148505 0.148504 0.148505 S\n0.746632 0.746628 0.746631 S\n0.353391 0.353389 0.353391 S\n",
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"density_atomic": 0.039975669482180225,
"volume": 250.15215828862242,
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"formula_full": "Mn1 Cd4 S5",
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"formula_anonymous": "AB4C5",
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"spacegroup": 160
},
{
"id": "jvasp-116403",
"created_at": "2022-09-04T14:38:49.240778Z",
"updated_at": "2022-09-04T14:38:49.240813Z",
"structure_string": "Sr1 Pb1 O3\n1.0\n4.272256 -0.000000 -0.000000\n-0.000000 4.272256 -0.000000\n0.000000 0.000000 4.272256\nSr Pb O\n1 1 3\ndirect\n0.500000 0.500000 0.500000 Sr\n0.000000 0.000000 0.000000 Pb\n0.000000 0.500000 0.000000 O\n0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.000000 O\n",
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"volume": 77.97794847563813,
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"formula_full": "Sr1 Pb1 O3",
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"formula_anonymous": "ABC3",
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"spacegroup": 221
},
{
"id": "jvasp-115732",
"created_at": "2022-09-04T14:38:49.246151Z",
"updated_at": "2022-09-04T14:38:49.246175Z",
"structure_string": "Rb1 Sn1 Br1\n1.0\n3.722194 -0.000000 -0.000000\n-0.000000 3.722194 0.000000\n0.000000 0.000000 9.260423\nRb Sn Br\n1 1 1\ndirect\n0.000000 0.000000 0.588386 Rb\n0.000000 0.000000 -0.033089 Sn\n0.000000 0.000000 0.252494 Br\n",
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"spacegroup": 99
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{
"id": "jvasp-113966",
"created_at": "2022-09-04T14:38:49.250044Z",
"updated_at": "2022-09-04T14:38:49.250066Z",
"structure_string": "Li1 B1 C1\n1.0\n2.213912 -0.000000 -0.000000\n-0.000000 2.213912 -0.000000\n-0.000000 -0.000000 5.429900\nLi B C\n1 1 1\ndirect\n0.000000 0.000000 0.001335 Li\n0.000000 0.000000 0.375095 B\n0.000000 0.000000 0.652091 C\n",
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{
"id": "jvasp-117977",
"created_at": "2022-09-04T14:38:49.270126Z",
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"structure_string": "Ca1 Ga1 N1\n1.0\n4.857030 -0.000000 -0.000000\n-0.000000 4.857030 0.000000\n-0.000000 -0.000000 6.815813\nCa Ga N\n1 1 1\ndirect\n0.000000 0.000000 0.414806 Ca\n0.000000 0.000000 -0.031496 Ga\n0.000000 0.000000 0.712324 N\n",
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{
"id": "jvasp-117980",
"created_at": "2022-09-04T14:38:49.278779Z",
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"structure_string": "Ca1 N1 O1\n1.0\n4.215039 1.031644 0.000000\n0.677871 4.296342 0.000000\n0.000000 0.000000 4.265390\nCa N O\n1 1 1\ndirect\n-0.110870 -0.135450 0.000000 Ca\n0.327894 0.049609 0.000000 N\n0.025187 0.314308 0.000000 O\n",
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