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{
"id": "jvasp-99254",
"created_at": "2022-09-04T14:35:46.887205Z",
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"structure_string": "Rb4 V2 Ag2 S8\n1.0\n5.627716 -0.000000 1.412755\n2.813858 6.658142 0.706378\n0.014091 -0.000000 11.859265\nRb V Ag S\n4 2 2 8\ndirect\n0.444134 0.750000 0.111734 Rb\n0.194133 0.250000 0.611734 Rb\n0.805868 0.750000 0.388265 Rb\n0.555868 0.250000 0.888265 Rb\n0.625001 0.750000 0.750000 V\n0.375000 0.250000 0.250000 V\n0.125000 0.750000 0.750000 Ag\n0.875001 0.250000 0.250000 Ag\n0.871765 0.553365 0.862299 S\n0.265937 0.946634 0.862299 S\n0.574872 0.553365 0.637700 S\n0.787429 0.946634 0.637700 S\n0.425130 0.446635 0.362299 S\n0.212572 0.053365 0.362299 S\n0.734064 0.053365 0.137700 S\n0.128237 0.446635 0.137701 S\n",
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{
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"structure_string": "Th2 Ag2 P2 O2\n1.0\n3.993617 -0.000000 -0.000000\n-0.000000 3.993617 0.000000\n-0.000000 0.000000 8.802638\nTh Ag P O\n2 2 2 2\ndirect\n0.750001 0.750001 0.845157 Th\n0.250000 0.250000 0.154843 Th\n0.750001 0.250000 0.500000 Ag\n0.250000 0.750001 0.500000 Ag\n0.750001 0.750001 0.297159 P\n0.250000 0.250000 0.702841 P\n0.750001 0.250000 0.000000 O\n0.250000 0.750001 0.000000 O\n",
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{
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"updated_at": "2022-09-04T14:35:41.061955Z",
"structure_string": "Li4 Mn3 Cr3 O12\n1.0\n5.194394 0.034577 -0.000005\n2.153029 4.727357 -0.000037\n1.520689 -2.346472 8.330437\nLi Mn Cr O\n4 3 3 12\ndirect\n0.169664 0.830198 0.660557 Li\n0.830200 0.169668 0.339445 Li\n0.580094 0.920001 0.839888 Li\n0.919997 0.580096 0.160112 Li\n-0.000000 0.000001 -0.000000 Mn\n0.336046 0.663974 0.327930 Mn\n0.663971 0.336048 0.672068 Mn\n0.084675 0.415317 0.830654 Cr\n0.415317 0.084674 0.169348 Cr\n0.749998 0.750000 0.500002 Cr\n0.872771 0.175980 0.831903 O\n0.781642 0.781644 0.000000 O\n0.566720 0.874372 0.326212 O\n0.525578 0.525584 0.499999 O\n0.655914 0.295321 0.168090 O\n0.218356 0.218355 0.000001 O\n0.451857 0.107098 0.673784 O\n0.175978 0.872773 0.168097 O\n0.107097 0.451859 0.326217 O\n0.874371 0.566720 0.673790 O\n0.295321 0.655916 0.831910 O\n0.974420 0.974422 0.500000 O\n",
"nsites": 22,
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"formula_full": "Li4 Mn3 Cr3 O12",
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{
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"created_at": "2022-09-04T14:35:41.426912Z",
"updated_at": "2022-09-04T14:35:41.426938Z",
"structure_string": "Li1 Mn5 O3 F5\n1.0\n-0.012728 4.475342 4.475342\n4.456801 0.034823 4.426557\n4.456801 4.426557 0.034823\nLi Mn O F\n1 5 3 5\ndirect\n0.647271 0.608413 0.608413 Li\n0.992844 0.968586 0.968586 Mn\n0.219279 0.288791 0.288791 Mn\n0.638905 0.133490 0.613532 Mn\n0.638905 0.613532 0.133490 Mn\n0.129438 0.625421 0.625421 Mn\n0.383787 0.399813 0.399813 O\n0.847087 0.387689 0.387689 O\n0.860968 0.848932 0.848932 O\n0.387029 0.871674 0.392168 F\n0.387029 0.392168 0.871674 F\n0.865684 0.378381 0.863904 F\n0.865684 0.863904 0.378381 F\n0.386090 0.869203 0.869203 F\n",
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{
"id": "jvasp-44528",
"created_at": "2022-09-04T14:35:45.758502Z",
"updated_at": "2022-09-04T14:35:45.758519Z",
"structure_string": "Li2 Co3 Te1 O8\n1.0\n5.930991 0.081872 0.057892\n3.036399 5.095453 0.057892\n3.036399 1.753066 4.784742\nLi Co Te O\n2 3 1 8\ndirect\n0.131104 0.131104 0.131104 Li\n0.868897 0.868896 0.868895 Li\n0.000000 0.500000 0.500000 Co\n0.500000 0.000000 0.500000 Co\n0.500000 0.500000 -0.000000 Co\n0.500000 0.500000 0.499999 Te\n0.268484 0.268484 0.268484 O\n0.259099 0.259099 0.717957 O\n0.259099 0.717957 0.259099 O\n0.717957 0.259099 0.259099 O\n0.282043 0.740901 0.740900 O\n0.740901 0.282043 0.740900 O\n0.740902 0.740901 0.282042 O\n0.731517 0.731516 0.731515 O\n",
"nsites": 14,
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"elements": [
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],
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"formula_full": "Li2 Co3 Te1 O8",
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{
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"created_at": "2022-09-04T14:35:42.742876Z",
"updated_at": "2022-09-04T14:35:42.742905Z",
"structure_string": "Li2 Co4 O2 F6\n1.0\n0.000000 4.184491 4.184491\n4.322237 -0.137746 4.322237\n4.184491 4.184491 0.000000\nLi Co O F\n2 4 2 6\ndirect\n0.979893 0.060322 0.979893 Li\n0.270106 0.189678 0.270106 Li\n0.625000 0.625001 0.125000 Co\n0.625000 0.125000 0.625000 Co\n0.125000 0.625001 0.625000 Co\n0.625000 0.625001 0.625000 Co\n0.851565 0.445307 0.851565 O\n0.398434 0.804694 0.398434 O\n0.381903 0.354358 0.381903 F\n0.881836 0.354358 0.381903 F\n0.868096 0.895643 0.368163 F\n0.381903 0.354358 0.881836 F\n0.368163 0.895643 0.868096 F\n0.868096 0.895643 0.868096 F\n",
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"density_atomic": 0.09104129931072923,
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{
"id": "jvasp-105613",
"created_at": "2022-09-04T14:35:42.747380Z",
"updated_at": "2022-09-04T14:35:42.747405Z",
"structure_string": "K2 Na1 Au1 Cl6\n1.0\n6.290325 -0.000000 3.631720\n2.096775 5.930574 3.631720\n0.000000 0.000000 7.263441\nK Na Au Cl\n2 1 1 6\ndirect\n0.750000 0.749999 0.750000 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Au\n0.757401 0.242599 0.242599 Cl\n0.242599 0.242599 0.757401 Cl\n0.242599 0.757401 0.757401 Cl\n0.242599 0.757401 0.242599 Cl\n0.757401 0.242599 0.757401 Cl\n0.757401 0.757401 0.242599 Cl\n",
"nsites": 10,
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],
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{
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"created_at": "2022-09-04T14:35:45.731201Z",
"updated_at": "2022-09-04T14:35:45.731217Z",
"structure_string": "Pt1 N4 Cl2 O1\n1.0\n-0.000000 0.000000 3.041496\n5.747749 0.000000 -0.000000\n0.000000 5.747749 0.000000\nPt N Cl O\n1 4 2 1\ndirect\n0.000000 0.000000 0.000000 Pt\n0.000000 0.239015 0.239015 N\n0.000000 0.760985 0.760985 N\n0.000000 0.760985 0.239015 N\n0.000000 0.239015 0.760985 N\n0.500001 0.000000 0.500000 Cl\n0.500001 0.500000 0.000000 Cl\n0.500001 0.500000 0.500000 O\n",
"nsites": 8,
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{
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"structure_string": "La1 B2 Pt2 C1\n1.0\n3.698321 -0.000000 -1.256805\n-0.427102 3.673576 -1.256805\n-0.006443 -0.007236 6.050848\nLa B Pt C\n1 2 2 1\ndirect\n0.000000 0.000000 0.000000 La\n0.362644 0.362643 0.725288 B\n0.637357 0.637357 0.274711 B\n0.250001 0.750000 0.500000 Pt\n0.750000 0.250000 0.499999 Pt\n0.500000 0.500001 -0.000001 C\n",
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{
"id": "jvasp-97677",
"created_at": "2022-09-04T14:35:41.785390Z",
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"structure_string": "Rb8 Ge4 B16 O36\n1.0\n6.603533 0.000000 -0.041575\n0.000000 9.955903 0.000000\n0.004471 0.000000 13.206224\nRb Ge B O\n8 4 16 36\ndirect\n0.777785 0.376118 0.118705 Rb\n0.222214 0.876118 0.881294 Rb\n0.253198 0.655067 0.116903 Rb\n0.746801 0.155067 0.883097 Rb\n0.771156 0.154723 0.366097 Rb\n0.228844 0.654723 0.633903 Rb\n0.706816 0.430867 0.626349 Rb\n0.293183 0.930867 0.373651 Rb\n0.243916 0.158387 0.616054 Ge\n0.756084 0.658387 0.383945 Ge\n0.741412 0.647504 0.870574 Ge\n0.258587 0.147504 0.129425 Ge\n0.130123 0.349814 0.754660 B\n0.869877 0.849814 0.245339 B\n0.046340 0.462489 0.426179 B\n0.953660 0.962489 0.573821 B\n0.340290 0.342328 0.983410 B\n0.503880 0.960530 0.678078 B\n0.496119 0.460530 0.321921 B\n0.659709 0.842328 0.016589 B\n0.192482 0.322432 0.291747 B\n0.068152 0.481208 0.908715 B\n0.931847 0.981208 0.091284 B\n0.652908 0.821528 0.544652 B\n0.347092 0.321528 0.455347 B\n0.399974 0.485458 0.836751 B\n0.600025 0.985458 0.163248 B\n0.807517 0.822432 0.708252 B\n0.732022 0.740292 0.625809 O\n0.521148 0.407344 0.417449 O\n0.478852 0.907343 0.582550 O\n0.024769 0.414197 0.329623 O\n0.975230 0.914197 0.670376 O\n0.189224 0.417780 0.493931 O\n0.810775 0.917779 0.506068 O\n0.988688 0.395218 0.821881 O\n0.325458 0.394696 0.750802 O\n0.011311 0.895218 0.178118 O\n0.358034 0.414634 0.252576 O\n0.641965 0.914634 0.747424 O\n0.520115 0.894811 0.082043 O\n0.479884 0.394811 0.917957 O\n0.267977 0.240292 0.374191 O\n0.674541 0.894696 0.249198 O\n0.232499 0.565602 0.874127 O\n0.584373 0.741744 0.954615 O\n0.562194 0.565099 0.793476 O\n0.938091 0.752896 0.314273 O\n0.061909 0.252896 0.685726 O\n0.415627 0.241744 0.045384 O\n0.856854 0.885114 0.010554 O\n0.575270 0.740047 0.459422 O\n0.424729 0.240047 0.540577 O\n0.918347 0.562009 0.463958 O\n0.081653 0.062009 0.536041 O\n0.098931 0.056362 0.046375 O\n0.901069 0.556361 0.953624 O\n0.618650 0.566827 0.289618 O\n0.381349 0.066827 0.710381 O\n0.104278 0.243933 0.210066 O\n0.895722 0.743933 0.789933 O\n0.437806 0.065099 0.206523 O\n0.767501 0.065602 0.125872 O\n0.143145 0.385114 0.989445 O\n",
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{
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"created_at": "2022-09-04T14:35:43.944763Z",
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"structure_string": "P4 H20 N8 O16\n1.0\n5.678166 0.000000 0.000000\n0.000000 7.426346 0.000000\n0.000000 0.000000 10.181809\nP H N O\n4 20 8 16\ndirect\n0.950107 0.688393 0.331797 P\n0.549894 0.311607 0.831797 P\n0.450107 0.811607 0.668203 P\n0.049894 0.188393 0.168203 P\n0.190527 0.647727 0.988230 H\n0.809474 0.147727 0.511770 H\n0.690527 0.852274 0.011770 H\n0.555042 0.468219 0.432877 H\n0.944959 0.531781 0.932877 H\n0.055042 0.031781 0.567123 H\n0.444959 0.968219 0.067123 H\n0.341790 0.398867 0.325891 H\n0.158211 0.601134 0.825891 H\n0.309474 0.352274 0.488230 H\n0.658211 0.898867 0.174109 H\n0.449303 0.094599 0.411057 H\n0.050698 0.905402 0.911057 H\n0.949303 0.405401 0.588943 H\n0.550698 0.594599 0.088943 H\n0.640318 0.199884 0.305275 H\n0.859683 0.800116 0.805275 H\n0.140318 0.300116 0.694725 H\n0.359682 0.699885 0.194725 H\n0.841790 0.101134 0.674109 H\n0.433065 0.366699 0.411702 N\n0.933066 0.133301 0.588298 N\n0.566935 0.866700 0.088298 N\n0.066935 0.633301 0.911702 N\n0.938078 0.798687 0.897161 N\n0.061923 0.298687 0.602839 N\n0.438077 0.701314 0.102839 N\n0.561923 0.201314 0.397161 N\n0.658521 0.448380 0.926759 O\n0.841480 0.551620 0.426759 O\n0.087132 0.124057 0.313056 O\n0.412869 0.875943 0.813057 O\n0.587132 0.375943 0.686944 O\n0.912869 0.624058 0.186944 O\n0.191402 0.367089 0.160237 O\n0.691402 0.132911 0.839764 O\n0.808599 0.867089 0.339763 O\n0.784344 0.208710 0.146462 O\n0.715657 0.791290 0.646462 O\n0.284344 0.291290 0.853538 O\n0.215657 0.708710 0.353538 O\n0.341479 0.948381 0.573241 O\n0.308598 0.632912 0.660237 O\n0.158521 0.051620 0.073241 O\n",
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{
"id": "jvasp-98038",
"created_at": "2022-09-04T14:35:46.956385Z",
"updated_at": "2022-09-04T14:35:46.956412Z",
"structure_string": "La6 Cu2 Sn2 S14\n1.0\n10.339443 -0.000000 -0.000000\n-5.169721 8.954220 0.000000\n-0.000000 -0.000000 6.080064\nLa Cu Sn S\n6 2 2 14\ndirect\n0.222012 0.356714 0.756672 La\n0.865297 0.222012 0.256672 La\n0.356714 0.134703 0.256672 La\n0.643286 0.865297 0.756672 La\n0.134703 0.777988 0.756672 La\n0.777988 0.643286 0.256672 La\n0.000000 0.000000 0.718918 Cu\n0.000000 0.000000 0.218919 Cu\n0.333333 0.666667 0.332212 Sn\n0.666667 0.333333 0.832212 Sn\n0.088581 0.515829 0.499043 S\n0.911419 0.484171 0.999042 S\n0.515829 0.427248 0.999042 S\n0.427248 0.911419 0.499043 S\n0.096790 0.844723 0.231874 S\n0.252067 0.096790 0.731873 S\n0.666667 0.333333 0.441102 S\n0.155277 0.252067 0.231874 S\n0.747933 0.903210 0.231874 S\n0.903210 0.155277 0.731873 S\n0.484171 0.572752 0.499043 S\n0.333333 0.666667 0.941101 S\n0.844723 0.747933 0.731873 S\n0.572752 0.088581 0.999042 S\n",
"nsites": 24,
"nelements": 4,
"elements": [
"La",
"Cu",
"Sn",
"S"
],
"chemical_system": "Cu-La-S-Sn",
"density": 4.858154900745552,
"density_atomic": 0.0426361701847413,
"volume": 562.9023408061439,
"volume_molar": 14.124488043617044,
"formula_full": "La6 Cu2 Sn2 S14",
"formula_reduced": "La3CuSnS7",
"formula_anonymous": "ABC3D7",
"energy_above_hull": 1.7803780958333328,
"spacegroup": 173
}
]
}