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{
"id": "jvasp-52881",
"created_at": "2022-09-04T14:35:44.016599Z",
"updated_at": "2022-09-04T14:35:44.016622Z",
"structure_string": "K3 Ca1 P2 H1 O8\n1.0\n4.939563 2.872917 -0.366286\n-4.939563 2.872917 0.366286\n0.001122 0.000000 7.407871\nK Ca P H O\n3 1 2 1 8\ndirect\n-0.000000 0.000000 0.500000 K\n0.667899 0.332102 0.186990 K\n0.332102 0.667899 0.813010 K\n0.000000 0.000000 0.000000 Ca\n0.662353 0.337648 0.746249 P\n0.337648 0.662353 0.253750 P\n0.500000 0.500001 0.500000 H\n0.817870 0.182131 0.776628 O\n0.182131 0.817871 0.223372 O\n0.621904 0.378097 0.536001 O\n0.378097 0.621904 0.463999 O\n0.821459 0.619388 0.828745 O\n0.380613 0.178542 0.828745 O\n0.178542 0.380613 0.171255 O\n0.619388 0.821460 0.171255 O\n",
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{
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"structure_string": "Fe3 Se4\n1.0\n3.336724 -0.000000 -0.932880\n-0.744033 5.402562 -2.661258\n-0.020724 0.017104 6.359709\nFe Se\n3 4\ndirect\n0.500000 0.500000 -0.000000 Fe\n0.238507 0.193186 0.477013 Fe\n0.761494 0.806813 0.522986 Fe\n0.864425 0.522210 0.728849 Se\n0.135576 0.477789 0.271150 Se\n0.390879 0.056056 0.781758 Se\n0.609121 0.943943 0.218242 Se\n",
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{
"id": "jvasp-90865",
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"updated_at": "2022-09-04T14:35:44.456985Z",
"structure_string": "Ba1 Mg1 C2 O4\n1.0\n3.517213 2.607048 -0.960767\n-3.517213 2.607048 0.960767\n0.266880 -2.607048 5.952439\nBa Mg C O\n1 1 2 4\ndirect\n0.500000 0.500000 0.500000 Ba\n0.500000 0.000000 -0.000000 Mg\n0.084460 0.230177 0.814636 C\n0.915541 0.769824 0.185364 C\n0.243213 0.895316 0.216620 O\n0.178697 0.526594 0.783381 O\n0.756787 0.104684 0.783380 O\n0.821304 0.473406 0.216619 O\n",
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"volume_molar": 8.318024402673093,
"formula_full": "Ba1 Mg1 C2 O4",
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"formula_anonymous": "ABC2D4",
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"spacegroup": 12
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{
"id": "jvasp-85936",
"created_at": "2022-09-04T14:35:44.174645Z",
"updated_at": "2022-09-04T14:35:44.174673Z",
"structure_string": "Pr5 Ru2 O12\n1.0\n6.009313 0.000000 0.000000\n-3.004657 6.149177 -1.930552\n0.000000 -0.002042 7.718568\nPr Ru O\n5 2 12\ndirect\n0.306897 0.613795 0.643176 Pr\n0.693103 0.386206 0.356825 Pr\n0.690591 0.381184 0.832724 Pr\n0.309408 0.618817 0.167277 Pr\n0.000000 0.000000 0.500000 Pr\n0.764972 0.000000 0.000000 Ru\n0.235028 0.000000 0.000000 Ru\n0.587222 0.683331 0.922020 O\n0.500124 0.000248 0.169824 O\n0.594841 0.690873 0.422605 O\n0.000889 0.001781 0.184369 O\n0.903967 0.309128 0.577396 O\n0.405159 0.309128 0.577396 O\n0.499875 0.999753 0.830177 O\n0.412777 0.316669 0.077980 O\n0.999110 0.998220 0.815632 O\n0.096032 0.690873 0.422605 O\n0.096108 0.683331 0.922020 O\n0.903891 0.316669 0.077980 O\n",
"nsites": 19,
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"elements": [
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"density": 6.396969762224226,
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"volume": 285.19537651106583,
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"formula_full": "Pr5 Ru2 O12",
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{
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"created_at": "2022-09-04T14:35:44.321840Z",
"updated_at": "2022-09-04T14:35:44.321866Z",
"structure_string": "K2 Pt1 S6\n1.0\n-3.572159 -6.262358 0.088982\n-3.637281 6.299955 0.000000\n0.282438 0.163066 -4.850191\nK Pt S\n2 1 6\ndirect\n0.392392 0.696195 0.732043 K\n0.607608 0.303804 0.267957 K\n0.000000 0.000000 0.000000 Pt\n0.700402 0.850200 0.268467 S\n0.091075 0.748883 0.187359 S\n0.091075 0.342194 0.187359 S\n0.299598 0.149799 0.731534 S\n0.908925 0.251117 0.812642 S\n0.908925 0.657806 0.812642 S\n",
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"density": 3.5241737729784304,
"density_atomic": 0.04101775692478669,
"volume": 219.4171664848249,
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"formula_full": "K2 Pt1 S6",
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{
"id": "jvasp-86153",
"created_at": "2022-09-04T14:35:44.521860Z",
"updated_at": "2022-09-04T14:35:44.521874Z",
"structure_string": "Bi4 Pd2\n1.0\n4.092830 0.000001 -1.365429\n-0.400926 5.609846 -1.201930\n0.001147 -0.015674 6.820889\nBi Pd\n4 2\ndirect\n0.843376 0.684694 0.686744 Bi\n0.156624 0.315307 0.313257 Bi\n0.427170 0.207400 0.854350 Bi\n0.572830 0.792601 0.145650 Bi\n0.776081 0.170549 0.552173 Pd\n0.223919 0.829452 0.447827 Pd\n",
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"elements": [
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"volume": 156.5317103514034,
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"formula_anonymous": "AB2",
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"spacegroup": 12
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{
"id": "jvasp-44064",
"created_at": "2022-09-04T14:35:44.718981Z",
"updated_at": "2022-09-04T14:35:44.719007Z",
"structure_string": "Na4 Co2 O6\n1.0\n2.588203 4.488308 -0.007215\n-2.588203 4.488308 0.007215\n-1.766756 0.000000 5.289101\nNa Co O\n4 2 6\ndirect\n0.157002 0.157003 0.500000 Na\n0.842998 0.842999 0.500000 Na\n0.500000 0.500001 0.500000 Na\n0.000000 0.000000 0.000000 Na\n0.667243 0.667243 -0.000000 Co\n0.332758 0.332758 -0.000000 Co\n0.309798 0.690202 0.801638 O\n0.067523 0.553163 0.197626 O\n0.446837 0.932477 0.197626 O\n0.932476 0.446838 0.802374 O\n0.553162 0.067524 0.802374 O\n0.690202 0.309799 0.198362 O\n",
"nsites": 12,
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"volume": 122.76886763660136,
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"formula_full": "Na4 Co2 O6",
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"formula_anonymous": "AB2C3",
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{
"id": "jvasp-88387",
"created_at": "2022-09-04T14:35:44.781740Z",
"updated_at": "2022-09-04T14:35:44.781767Z",
"structure_string": "Zr4 P4 O18\n1.0\n6.116397 -0.000000 2.680880\n2.990866 6.881353 1.494059\n0.021281 0.030340 8.269132\nZr P O\n4 4 18\ndirect\n0.942628 0.213270 0.901474 Zr\n0.057373 0.786729 0.098526 Zr\n0.316301 0.731763 0.635636 Zr\n0.683700 0.268236 0.364363 Zr\n0.408451 0.344904 0.838195 P\n0.170958 0.204831 0.453253 P\n0.591550 0.655096 0.161805 P\n0.829043 0.795168 0.546747 P\n0.273524 0.980077 0.472875 O\n0.620589 0.238225 0.897282 O\n0.624763 0.725755 0.645796 O\n0.885406 0.071902 0.157287 O\n0.966056 0.707354 0.360534 O\n0.033945 0.292645 0.639465 O\n0.726477 0.019922 0.527124 O\n0.484440 0.396245 0.634876 O\n0.375238 0.274245 0.354204 O\n0.267468 0.557947 0.907118 O\n0.003687 0.725755 0.645796 O\n0.379412 0.761775 0.102718 O\n0.243904 0.238225 0.897282 O\n0.515561 0.603754 0.365123 O\n0.756097 0.761775 0.102718 O\n0.996314 0.274245 0.354203 O\n0.732533 0.442053 0.092882 O\n0.114595 0.928097 0.842713 O\n",
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{
"id": "jvasp-43211",
"created_at": "2022-09-04T14:35:44.911396Z",
"updated_at": "2022-09-04T14:35:44.911424Z",
"structure_string": "Li1 Mn1 O2\n1.0\n0.000000 2.820127 -0.000000\n-2.739903 1.410063 0.002988\n0.354228 -1.410063 4.825118\nLi Mn O\n1 1 2\ndirect\n0.500001 0.499999 0.500000 Li\n0.000000 0.000000 0.000000 Mn\n0.724902 0.785348 0.235154 O\n0.275100 0.214650 0.764847 O\n",
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"formula_full": "Li1 Mn1 O2",
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"spacegroup": 12
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{
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"created_at": "2022-09-04T14:35:44.930489Z",
"updated_at": "2022-09-04T14:35:44.930520Z",
"structure_string": "U2 Br8\n1.0\n7.011504 0.039011 0.437630\n0.352764 6.875629 1.578618\n0.048863 -0.029646 7.063107\nU Br\n2 8\ndirect\n0.438144 0.802453 0.802454 U\n0.561854 0.197547 0.197547 U\n0.333294 0.559073 0.174661 Br\n0.666705 0.825339 0.440927 Br\n0.756576 0.942151 0.942152 Br\n0.243422 0.057849 0.057849 Br\n0.855790 0.333432 0.333432 Br\n0.144208 0.666568 0.666569 Br\n0.333294 0.174661 0.559074 Br\n0.666705 0.440926 0.825340 Br\n",
"nsites": 10,
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"volume": 340.58413616825754,
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},
{
"id": "jvasp-43974",
"created_at": "2022-09-04T14:35:45.042948Z",
"updated_at": "2022-09-04T14:35:45.042972Z",
"structure_string": "Li4 Co2 B2 O8\n1.0\n3.487754 3.567495 -0.010804\n-3.487754 3.567495 0.010804\n-0.051081 0.000000 6.052496\nLi Co B O\n4 2 2 8\ndirect\n0.322611 0.677387 0.720583 Li\n0.177029 0.177029 0.500000 Li\n0.822970 0.822970 0.500000 Li\n0.677388 0.322611 0.279418 Li\n0.190453 0.190453 0.000000 Co\n0.809546 0.809546 -0.000000 Co\n0.317032 0.682967 0.254620 B\n0.682967 0.317032 0.745380 B\n0.199127 0.800871 0.031849 O\n0.201382 0.798616 0.440653 O\n0.616722 0.720155 0.243881 O\n0.279845 0.383277 0.243881 O\n0.383277 0.279844 0.756120 O\n0.720155 0.616722 0.756120 O\n0.798616 0.201382 0.559348 O\n0.800872 0.199127 0.968152 O\n",
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{
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"created_at": "2022-09-04T14:35:45.061058Z",
"updated_at": "2022-09-04T14:35:45.061077Z",
"structure_string": "Ca9 N6\n1.0\n3.776799 0.000000 -0.000000\n-1.888400 7.324726 -1.359181\n-0.000000 0.013970 9.306858\nCa N\n9 6\ndirect\n0.126871 0.253742 0.278626 Ca\n0.790466 0.580931 0.378615 Ca\n0.827811 0.655622 0.034964 Ca\n0.209535 0.419070 0.621385 Ca\n0.172189 0.344378 0.965036 Ca\n0.873130 0.746259 0.721374 Ca\n0.469621 0.939241 0.340449 Ca\n0.500000 -0.000000 -0.000000 Ca\n0.530380 0.060760 0.659551 Ca\n0.359073 0.718145 0.512239 N\n0.030691 0.061383 0.811904 N\n0.969309 0.938617 0.188097 N\n0.317709 0.635419 0.869376 N\n0.640927 0.281855 0.487761 N\n0.682291 0.364582 0.130625 N\n",
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}
]
}