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{
"id": "mp-505759",
"created_at": "2022-09-04T14:40:11.636680Z",
"structure_string": "Zr20 Sb12\n1.0\n7.614874 0.000000 0.000000\n0.000000 8.889167 0.000000\n0.000000 0.000000 10.866969\nZr Sb\n20 12\ndirect\n0.474059 0.750000 0.503174 Zr\n0.974059 0.250000 0.996826 Zr\n0.525941 0.250000 0.496826 Zr\n0.025941 0.750000 0.003174 Zr\n0.320687 0.750000 0.231950 Zr\n0.820687 0.250000 0.268050 Zr\n0.679313 0.250000 0.768050 Zr\n0.179313 0.750000 0.731950 Zr\n0.172419 0.250000 0.712859 Zr\n0.672419 0.750000 0.787141 Zr\n0.827581 0.750000 0.287141 Zr\n0.327581 0.250000 0.212859 Zr\n0.199046 0.443371 0.447342 Zr\n0.699046 0.556629 0.052658 Zr\n0.800954 0.943371 0.552658 Zr\n0.300954 0.056629 0.947342 Zr\n0.800954 0.556629 0.552658 Zr\n0.300954 0.443371 0.947342 Zr\n0.199046 0.056629 0.447342 Zr\n0.699046 0.943371 0.052658 Zr\n0.090551 0.750000 0.472692 Sb\n0.590551 0.250000 0.027308 Sb\n0.909449 0.250000 0.527308 Sb\n0.409449 0.750000 0.972692 Sb\n0.066490 0.007611 0.178185 Sb\n0.566490 0.992389 0.321815 Sb\n0.933510 0.507611 0.821815 Sb\n0.433510 0.492389 0.678185 Sb\n0.933510 0.992389 0.821815 Sb\n0.433510 0.007611 0.678185 Sb\n0.066490 0.492389 0.178185 Sb\n0.566490 0.507611 0.321815 Sb\n",
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{
"id": "mp-1217420",
"created_at": "2022-09-04T14:40:11.755816Z",
"structure_string": "Th6 Os4 Ru8\n1.0\n5.352509 0.000000 0.000000\n2.553132 4.797404 0.000000\n0.173914 0.143536 13.340960\nTh Os Ru\n6 4 8\ndirect\n0.334299 0.334390 0.790931 Th\n0.999510 0.001441 0.125715 Th\n0.667065 0.668139 0.458790 Th\n0.332935 0.331861 0.541210 Th\n0.000490 0.998559 0.874285 Th\n0.665701 0.665610 0.209069 Th\n0.500000 0.500000 0.000000 Os\n0.166322 0.166655 0.333722 Os\n0.833678 0.833345 0.666278 Os\n0.000000 0.500000 0.000000 Os\n0.666382 0.167042 0.333448 Ru\n0.333618 0.832958 0.666552 Ru\n0.331795 0.333861 0.167063 Ru\n0.000000 0.000000 0.500000 Ru\n0.668205 0.666139 0.832937 Ru\n0.500000 0.000000 0.000000 Ru\n0.166628 0.666708 0.333398 Ru\n0.833372 0.333292 0.666602 Ru\n",
"nsites": 18,
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"elements": [
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"Os",
"Ru"
],
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"density_atomic": 0.05254382975336482,
"volume": 342.57114649788747,
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"formula_full": "Th6 Os4 Ru8",
"formula_reduced": "Th3(OsRu2)2",
"formula_anonymous": "A2B3C4",
"energy": -169.07274482000005,
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"spacegroup": 2
},
{
"id": "mp-1022088",
"created_at": "2022-09-04T14:40:11.929233Z",
"structure_string": "Mg12 Co2 B2\n1.0\n3.179362 0.000000 0.000000\n0.000000 9.384040 0.000000\n0.000000 0.000000 10.158716\nMg Co B\n12 2 2\ndirect\n0.000000 0.668892 0.121607 Mg\n0.000000 0.331108 0.121607 Mg\n0.000000 0.500000 0.846362 Mg\n0.500000 0.775306 0.874950 Mg\n0.500000 0.224694 0.874950 Mg\n0.500000 0.500000 0.581739 Mg\n0.000000 0.168892 0.621607 Mg\n0.000000 0.831108 0.621607 Mg\n0.000000 0.000000 0.346362 Mg\n0.500000 0.275306 0.374950 Mg\n0.500000 0.724694 0.374950 Mg\n0.500000 0.000000 0.081739 Mg\n0.000000 0.500000 0.338721 Co\n0.000000 0.000000 0.838721 Co\n0.500000 0.500000 0.240065 B\n0.500000 0.000000 0.740065 B\n",
"nsites": 16,
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"elements": [
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"formula_full": "Mg12 Co2 B2",
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"spacegroup": 38
},
{
"id": "mp-1046251",
"created_at": "2022-09-04T14:40:11.442378Z",
"structure_string": "Ta4 Zn4 W2 O16\n1.0\n5.344397 0.000000 0.000000\n-0.124094 5.982040 0.000000\n-0.131188 -2.664949 9.907205\nTa Zn W O\n4 4 2 16\ndirect\n0.264773 0.040204 0.761920 Ta\n0.199953 0.242671 0.241761 Ta\n0.758151 0.985877 0.228410 Ta\n0.762311 0.728669 0.762689 Ta\n0.222099 0.853244 0.419591 Zn\n0.259604 0.444588 0.563946 Zn\n0.766655 0.136445 0.550386 Zn\n0.709060 0.566729 0.422750 Zn\n0.267296 0.642073 0.000514 W\n0.758027 0.345255 0.003203 W\n0.938448 0.045112 0.860150 O\n0.566141 0.175923 0.138272 O\n0.087177 0.919356 0.129724 O\n0.438788 0.815296 0.858418 O\n0.413945 0.310532 0.881185 O\n0.105109 0.426208 0.119958 O\n0.610856 0.673674 0.114249 O\n0.911997 0.565792 0.880182 O\n0.573974 0.941118 0.652357 O\n0.912574 0.290200 0.376779 O\n0.633364 0.462709 0.620329 O\n0.853388 0.850717 0.390426 O\n0.345973 0.541001 0.394463 O\n0.136939 0.169356 0.617972 O\n0.072627 0.730615 0.654699 O\n0.421134 0.072791 0.352936 O\n",
"nsites": 26,
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"elements": [
"Ta",
"Zn",
"W",
"O"
],
"chemical_system": "O-Ta-W-Zn",
"density": 8.435918924031427,
"density_atomic": 0.08208696035531204,
"volume": 316.7372733435302,
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"formula_full": "Ta4 Zn4 W2 O16",
"formula_reduced": "Ta2Zn2WO8",
"formula_anonymous": "AB2C2D8",
"energy": -220.62726294000004,
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"updated_at": "2021-11-28T01:34:54.770000Z",
"spacegroup": 1
},
{
"id": "mp-1178294",
"created_at": "2022-09-04T14:40:11.616070Z",
"structure_string": "Fe10 O16 F4\n1.0\n4.640494 0.000000 0.000000\n0.029853 5.537096 0.000000\n0.035054 2.698453 12.670476\nFe O F\n10 16 4\ndirect\n0.516482 0.112969 0.595145 Fe\n0.500000 0.500000 0.000000 Fe\n0.478612 0.307179 0.791040 Fe\n0.521388 0.692821 0.208960 Fe\n0.483518 0.887031 0.404855 Fe\n0.000000 0.000000 0.000000 Fe\n0.016911 0.409781 0.399686 Fe\n0.986654 0.796292 0.805492 Fe\n0.013346 0.203708 0.194508 Fe\n0.983089 0.590219 0.600314 Fe\n0.187524 0.051543 0.864467 O\n0.189680 0.656839 0.466822 O\n0.192428 0.452768 0.261587 O\n0.201714 0.252713 0.055330 O\n0.300348 0.355064 0.654224 O\n0.309444 0.952478 0.266166 O\n0.310205 0.153094 0.460685 O\n0.307659 0.556542 0.861185 O\n0.699652 0.644936 0.345776 O\n0.690556 0.047522 0.733834 O\n0.689795 0.846906 0.539315 O\n0.692341 0.443458 0.138815 O\n0.807572 0.547232 0.738413 O\n0.810320 0.343161 0.533178 O\n0.812476 0.948457 0.135533 O\n0.798286 0.747287 0.944670 O\n0.196113 0.858654 0.660300 F\n0.303874 0.755045 0.065510 F\n0.696126 0.244955 0.934490 F\n0.803887 0.141346 0.339700 F\n",
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"elements": [
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],
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"density": 4.54162883929932,
"density_atomic": 0.09214718137299219,
"volume": 325.5661166516465,
"volume_molar": 6.5353499372093165,
"formula_full": "Fe10 O16 F4",
"formula_reduced": "Fe5(O4F)2",
"formula_anonymous": "A2B5C8",
"energy": -218.42416408,
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"updated_at": "2021-11-28T01:34:50.122000Z",
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},
{
"id": "mp-1175667",
"created_at": "2022-09-04T14:40:11.617160Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n5.740461 5.210635 0.000000\n-5.740461 5.210635 0.000000\n0.000000 1.976782 4.820291\nLi Mn Co O\n9 2 5 16\ndirect\n0.378692 0.125059 0.003700 Li\n0.874941 0.621308 0.996300 Li\n0.493789 0.994008 0.505634 Li\n0.005992 0.506211 0.494366 Li\n0.619301 0.873099 0.004155 Li\n0.126901 0.380699 0.995845 Li\n0.750255 0.747952 0.502315 Li\n0.252048 0.249745 0.497685 Li\n0.249781 0.750219 0.000000 Li\n0.002255 0.997745 0.000000 Mn\n0.124648 0.875352 0.500000 Mn\n0.495434 0.504566 0.000000 Co\n0.625666 0.374334 0.500000 Co\n0.751877 0.248123 0.000000 Co\n0.374466 0.625534 0.500000 Co\n0.874904 0.125096 0.500000 Co\n0.228810 0.988660 0.737387 O\n0.732365 0.490680 0.778304 O\n0.363187 0.871338 0.277895 O\n0.861250 0.360406 0.271391 O\n0.497551 0.726053 0.761940 O\n0.991423 0.243058 0.767997 O\n0.618143 0.608276 0.266298 O\n0.112595 0.117804 0.274707 O\n0.509320 0.267635 0.221696 O\n0.011340 0.771190 0.262613 O\n0.639594 0.138750 0.728609 O\n0.128662 0.636813 0.722105 O\n0.756942 0.008577 0.232003 O\n0.273947 0.502449 0.238060 O\n0.882196 0.887405 0.725293 O\n0.391724 0.381857 0.733702 O\n",
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"elements": [
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"formula_full": "Li9 Mn2 Co5 O16",
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{
"id": "mp-1389718",
"created_at": "2022-09-04T14:40:11.628119Z",
"structure_string": "Ca2 Mn4 S8\n1.0\n0.000000 5.341978 5.341978\n5.341978 0.000000 5.341978\n5.341978 5.341978 0.000000\nCa Mn S\n2 4 8\ndirect\n0.000000 0.000000 0.000000 Ca\n0.250000 0.250000 0.250000 Ca\n0.625000 0.625000 0.625000 Mn\n0.125000 0.625000 0.625000 Mn\n0.625000 0.125000 0.625000 Mn\n0.625000 0.625000 0.125000 Mn\n0.856561 0.856561 0.856561 S\n0.819683 0.393439 0.393439 S\n0.393439 0.393439 0.819683 S\n0.393439 0.819683 0.393439 S\n0.856561 0.856561 0.430317 S\n0.856561 0.430317 0.856561 S\n0.393439 0.393439 0.393439 S\n0.430317 0.856561 0.856561 S\n",
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"formula_full": "Ca2 Mn4 S8",
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{
"id": "mp-760196",
"created_at": "2022-09-04T14:40:11.631236Z",
"structure_string": "Cr8 O8 F32\n1.0\n16.888480 0.000000 0.000000\n0.000000 5.548289 0.000000\n0.000000 0.121184 8.062142\nCr O F\n8 8 32\ndirect\n0.141837 0.731487 0.990895 Cr\n0.611114 0.749076 0.907570 Cr\n0.358163 0.731487 0.490895 Cr\n0.888886 0.749076 0.407570 Cr\n0.111114 0.250924 0.592430 Cr\n0.641837 0.268513 0.509105 Cr\n0.388886 0.250924 0.092430 Cr\n0.858163 0.268513 0.009105 Cr\n0.920769 0.901460 0.554751 O\n0.579231 0.901460 0.054751 O\n0.363588 0.564356 0.648415 O\n0.136412 0.564356 0.148415 O\n0.863588 0.435644 0.851585 O\n0.636412 0.435644 0.351585 O\n0.420769 0.098540 0.945249 O\n0.079231 0.098540 0.445249 O\n0.650526 0.974709 0.771296 F\n0.849474 0.974709 0.271296 F\n0.871691 0.980984 0.926036 F\n0.628309 0.980984 0.426036 F\n0.242646 0.802539 0.970414 F\n0.257354 0.802539 0.470414 F\n0.044574 0.745826 0.915401 F\n0.530283 0.735823 0.770678 F\n0.455426 0.745826 0.415401 F\n0.969717 0.735823 0.270678 F\n0.709804 0.689524 0.961588 F\n0.790196 0.689524 0.461588 F\n0.088501 0.547214 0.528013 F\n0.411499 0.547214 0.028013 F\n0.160289 0.517980 0.831206 F\n0.660289 0.482020 0.668794 F\n0.339711 0.517980 0.331206 F\n0.839711 0.482020 0.168794 F\n0.588501 0.452786 0.971987 F\n0.911499 0.452786 0.471987 F\n0.209804 0.310476 0.538412 F\n0.290196 0.310476 0.038412 F\n0.030283 0.264177 0.729322 F\n0.544574 0.254174 0.584599 F\n0.469717 0.264177 0.229322 F\n0.955426 0.254174 0.084599 F\n0.742646 0.197461 0.529586 F\n0.757354 0.197461 0.029586 F\n0.371691 0.019016 0.573964 F\n0.128309 0.019016 0.073964 F\n0.150526 0.025291 0.728704 F\n0.349474 0.025291 0.228704 F\n",
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{
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{
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{
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}