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{
"id": "jvasp-71944",
"created_at": "2022-09-04T14:36:14.881367Z",
"updated_at": "2022-09-04T14:36:14.881390Z",
"structure_string": "Be1 Co2 Se1\n1.0\n-1.853791 1.853791 3.217163\n1.853791 -1.853791 3.217163\n1.853791 1.853791 -3.217163\nBe Co Se\n1 2 1\ndirect\n0.750000 0.250000 0.500000 Be\n0.000000 0.000000 0.000000 Co\n0.499999 0.499999 0.000000 Co\n0.250000 0.750000 0.500000 Se\n",
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{
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{
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"structure_string": "Mn4 Zn2 O8\n1.0\n5.094328 -0.000000 -2.674587\n-1.404192 4.896981 -2.674587\n0.004585 0.006084 6.197649\nMn Zn O\n4 2 8\ndirect\n-0.000001 -0.000000 0.500000 Mn\n0.000000 0.500000 -0.000000 Mn\n0.500000 -0.000000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.374999 0.624999 0.749999 Zn\n0.625000 0.375000 0.249999 Zn\n0.754813 0.779348 0.509625 O\n0.769724 0.245186 0.990373 O\n0.220651 0.245186 0.990373 O\n0.245187 0.220651 0.490374 O\n0.245187 0.769724 0.490373 O\n0.230276 0.754813 0.009625 O\n0.754813 0.230275 0.509625 O\n0.779349 0.754813 0.009625 O\n",
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"volume": 154.77747675764778,
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"formula_full": "Mn4 Zn2 O8",
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{
"id": "jvasp-71782",
"created_at": "2022-09-04T14:36:16.522803Z",
"updated_at": "2022-09-04T14:36:16.522825Z",
"structure_string": "Ti1 Be1 Fe2\n1.0\n-1.983841 1.983841 2.808926\n1.983841 -1.983841 2.808926\n1.983841 1.983841 -2.808926\nTi Be Fe\n1 1 2\ndirect\n0.250000 0.750000 0.500000 Ti\n0.750000 0.250000 0.500000 Be\n0.000000 0.000000 0.000000 Fe\n0.500001 0.500001 0.000000 Fe\n",
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"spacegroup": 225
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{
"id": "jvasp-46014",
"created_at": "2022-09-04T14:38:08.760931Z",
"updated_at": "2022-09-04T14:38:08.760947Z",
"structure_string": "Tm4 H4 O8\n1.0\n0.000000 5.878733 0.000912\n5.405101 0.000000 0.000000\n0.000000 -1.867555 -5.566626\nTm H O\n4 4 8\ndirect\n0.233931 0.486489 0.748033 Tm\n0.233930 0.013511 0.248033 Tm\n0.766070 0.986488 0.751968 Tm\n0.766070 0.513511 0.251968 Tm\n0.281621 0.972722 0.734665 H\n0.718381 0.472722 0.765337 H\n0.281620 0.527278 0.234664 H\n0.718380 0.027278 0.265336 H\n0.132582 0.139199 0.875094 O\n0.132582 0.360801 0.375094 O\n0.367984 0.866180 0.644389 O\n0.632018 0.366180 0.855612 O\n0.367983 0.633820 0.144389 O\n0.632017 0.133820 0.355612 O\n0.867419 0.639199 0.624907 O\n0.867418 0.860801 0.124907 O\n",
"nsites": 16,
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"elements": [
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"volume": 176.87114572262294,
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"formula_full": "Tm4 H4 O8",
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{
"id": "jvasp-70019",
"created_at": "2022-09-04T14:35:59.754596Z",
"updated_at": "2022-09-04T14:35:59.754623Z",
"structure_string": "Be2 Tc1 Ru1\n1.0\n2.786064 0.000000 0.000000\n0.000000 2.786064 0.000000\n0.000000 0.000000 5.696578\nBe Tc Ru\n2 1 1\ndirect\n0.000000 0.000000 0.769557 Be\n0.000000 0.000000 0.230443 Be\n0.499999 0.499999 0.500000 Tc\n0.499999 0.499999 0.000000 Ru\n",
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{
"id": "jvasp-43968",
"created_at": "2022-09-04T14:36:10.984016Z",
"updated_at": "2022-09-04T14:36:10.984034Z",
"structure_string": "Li4 V4 F12\n1.0\n6.046625 -0.000000 -0.000000\n-0.000000 6.046625 0.000000\n-0.000000 -0.000000 6.046625\nLi V F\n4 4 12\ndirect\n0.084328 0.084328 0.084328 Li\n0.415671 0.915671 0.584328 Li\n0.584328 0.415671 0.915671 Li\n0.915671 0.584328 0.415671 Li\n0.152144 0.652144 0.847855 V\n0.347855 0.347855 0.347855 V\n0.652144 0.847855 0.152144 V\n0.847855 0.152144 0.652144 V\n0.745067 0.869527 0.486567 F\n0.754932 0.130472 0.986566 F\n0.630472 0.513432 0.245067 F\n0.513432 0.245067 0.630472 F\n0.486567 0.745067 0.869527 F\n0.130472 0.986566 0.754932 F\n0.245067 0.630472 0.513432 F\n0.254932 0.369527 0.013433 F\n0.869527 0.486567 0.745067 F\n0.013433 0.254932 0.369527 F\n0.369527 0.013433 0.254932 F\n0.986566 0.754932 0.130472 F\n",
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"elements": [
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"chemical_system": "F-Li-V",
"density": 3.451483097573175,
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"volume": 221.07473138890035,
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"formula_full": "Li4 V4 F12",
"formula_reduced": "LiVF3",
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"spacegroup": 198
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{
"id": "jvasp-11807",
"created_at": "2022-09-04T14:38:03.298444Z",
"updated_at": "2022-09-04T14:38:03.298478Z",
"structure_string": "Co2 S2 O8\n1.0\n4.730104 0.018998 -0.000000\n-1.836714 4.358983 0.000000\n0.000000 0.000000 6.422388\nCo S O\n2 2 8\ndirect\n0.000000 0.000000 0.500000 Co\n0.000000 0.000000 0.000000 Co\n0.648201 0.351799 0.250000 S\n0.351799 0.648201 0.750000 S\n0.230568 0.303313 0.750000 O\n0.769431 0.696687 0.250000 O\n0.303313 0.230568 0.250000 O\n0.696687 0.769431 0.750000 O\n0.250414 0.749586 0.941644 O\n0.749586 0.250414 0.441644 O\n0.749586 0.250414 0.058356 O\n0.250414 0.749586 0.558356 O\n",
"nsites": 12,
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"density_atomic": 0.09046789370472501,
"volume": 132.6437425322002,
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"formula_full": "Co2 S2 O8",
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{
"id": "jvasp-59615",
"created_at": "2022-09-04T14:37:15.760508Z",
"updated_at": "2022-09-04T14:37:15.760526Z",
"structure_string": "Mn12 P4\n1.0\n4.192648 0.000000 1.488462\n2.096326 6.304891 0.744223\n-0.013036 0.000009 6.685801\nMn P\n12 4\ndirect\n0.341367 0.676073 0.616780 Mn\n0.041854 0.616780 0.323927 Mn\n0.982561 0.383220 0.676072 Mn\n0.634220 0.323927 0.383219 Mn\n0.930553 0.047184 0.607349 Mn\n0.462097 0.607350 0.952815 Mn\n0.022263 0.392650 0.047184 Mn\n0.585088 0.952816 0.392650 Mn\n0.132261 0.976879 0.186976 Mn\n0.680764 0.186977 0.023121 Mn\n0.890862 0.813023 0.976878 Mn\n0.296115 0.023121 0.813023 Mn\n0.203271 0.250347 0.330723 P\n0.466005 0.330723 0.749652 P\n0.546382 0.669277 0.250347 P\n0.784342 0.749653 0.669276 P\n",
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"elements": [
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"volume": 176.85606237691886,
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"formula_full": "Mn12 P4",
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{
"id": "jvasp-11159",
"created_at": "2022-09-04T14:37:16.252078Z",
"updated_at": "2022-09-04T14:37:16.252107Z",
"structure_string": "Li4 Pt2 F12\n1.0\n0.000000 4.651434 0.000283\n4.655194 0.000000 0.000000\n0.000000 -4.650927 -9.188611\nLi Pt F\n4 2 12\ndirect\n0.336571 0.999870 0.336568 Li\n0.336571 0.500129 0.836567 Li\n0.663427 0.000130 0.663433 Li\n0.663428 0.499870 0.163433 Li\n-0.000000 0.500000 0.500000 Pt\n0.000000 0.000000 0.000000 Pt\n0.967876 0.306021 0.663175 F\n0.032122 0.806020 0.836826 F\n0.032123 0.693979 0.336826 F\n0.967876 0.193979 0.163175 F\n0.298240 0.200345 0.499996 F\n0.298240 0.299655 0.999996 F\n0.701759 0.799654 0.500005 F\n0.358450 0.805890 0.163145 F\n0.641549 0.194109 0.836855 F\n0.358449 0.694109 0.663145 F\n0.701759 0.700345 0.000005 F\n0.641549 0.305890 0.336855 F\n",
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"formula_full": "Li4 Pt2 F12",
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{
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"created_at": "2022-09-04T14:37:19.449304Z",
"updated_at": "2022-09-04T14:37:19.449336Z",
"structure_string": "Zn4 Cr4 O10\n1.0\n0.000000 5.524081 -0.001742\n3.271338 0.000000 0.000000\n0.000000 -0.003948 -11.009592\nZn Cr O\n4 4 10\ndirect\n0.652741 0.500000 0.883675 Zn\n0.264285 0.500000 0.099744 Zn\n0.152765 0.500000 0.616323 Zn\n0.764311 0.500000 0.400258 Zn\n0.629899 0.000000 0.635494 Cr\n0.252792 0.000000 0.360918 Cr\n0.752775 0.000000 0.139080 Cr\n0.129889 0.000000 0.864501 Cr\n0.797248 0.500000 0.608163 O\n0.277362 0.000000 0.691718 O\n0.297220 0.500000 0.891838 O\n0.653643 0.500000 0.063583 O\n0.554709 0.000000 0.456897 O\n0.417334 0.000000 0.211694 O\n0.917330 0.000000 0.288306 O\n0.054683 0.000000 0.043098 O\n0.777346 0.000000 0.808290 O\n0.153661 0.500000 0.436418 O\n",
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"formula_full": "Zn4 Cr4 O10",
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{
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"structure_string": "H5 C6 S2 N1\n1.0\n5.387431 -0.348907 0.652450\n1.770590 4.729816 2.465263\n0.086144 0.156284 6.014441\nH C S N\n5 6 2 1\ndirect\n0.142787 0.778258 0.146719 H\n0.887286 0.248527 0.800006 H\n0.230881 0.243075 0.449867 H\n0.392803 0.670450 0.360239 H\n0.550921 0.690211 0.977638 H\n0.897637 0.137310 0.690313 C\n0.082073 0.134853 0.500027 C\n0.062207 0.972400 0.392057 C\n0.739591 0.972489 0.728606 C\n0.390599 0.042624 0.023392 C\n0.244678 0.858977 0.232440 C\n0.808908 0.827336 0.521155 S\n0.342766 0.381927 0.928806 S\n0.559099 0.891855 0.916644 N\n",
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}