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{
"id": "mp-780486",
"created_at": "2022-09-04T14:47:09.021322Z",
"structure_string": "Mn6 O5 F7\n1.0\n9.493344 0.000000 0.000000\n0.000000 4.732156 0.000000\n0.000000 0.373275 4.757030\nMn O F\n6 5 7\ndirect\n0.000000 0.981609 0.006069 Mn\n0.660873 0.012399 0.974813 Mn\n0.339127 0.012399 0.974813 Mn\n0.158242 0.481904 0.508209 Mn\n0.841758 0.481904 0.508209 Mn\n0.500000 0.510775 0.540987 Mn\n0.500000 0.832990 0.811465 O\n0.000000 0.281241 0.704470 O\n0.675020 0.316845 0.692801 O\n0.324980 0.316845 0.692801 O\n0.000000 0.678930 0.306889 O\n0.835833 0.798827 0.805856 F\n0.164167 0.798827 0.805856 F\n0.673749 0.707304 0.295268 F\n0.326251 0.707304 0.295268 F\n0.825644 0.179693 0.181526 F\n0.500000 0.220509 0.213173 F\n0.174356 0.179693 0.181526 F\n",
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{
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"formula_full": "Cr23 C6",
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{
"id": "mp-1184144",
"created_at": "2022-09-04T14:47:09.031116Z",
"structure_string": "Er2 Ru1 Pt1\n1.0\n0.000000 3.418255 3.418255\n3.418255 0.000000 3.418255\n3.418255 3.418255 0.000000\nEr Ru Pt\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Er\n0.750000 0.750000 0.750000 Er\n0.000000 0.000000 0.000000 Ru\n0.500000 0.500000 0.500000 Pt\n",
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{
"id": "mp-1075638",
"created_at": "2022-09-04T14:47:09.033264Z",
"structure_string": "Mg10 Si18\n1.0\n-7.390444 0.000000 0.000000\n3.680469 6.496417 0.000000\n-0.821008 -1.567928 -10.291056\nMg Si\n10 18\ndirect\n0.501557 0.483312 0.725351 Mg\n0.791305 0.947640 0.354112 Mg\n0.589354 0.182485 0.520837 Mg\n0.275157 0.753234 0.391105 Mg\n0.892033 0.665042 0.572113 Mg\n0.103831 0.367234 0.513496 Mg\n0.576961 0.586356 0.110001 Mg\n0.133259 0.324708 0.914861 Mg\n0.238870 0.045468 0.074280 Mg\n0.530682 0.885897 0.910709 Mg\n0.155541 0.335503 0.226272 Si\n0.965897 0.605473 0.971995 Si\n0.239513 0.117784 0.348341 Si\n0.848396 0.055438 0.685642 Si\n0.524218 0.043844 0.237262 Si\n0.232106 0.959409 0.780327 Si\n0.729126 0.289969 0.083968 Si\n0.227647 0.632278 0.733144 Si\n0.968972 0.717521 0.235313 Si\n0.176969 0.077984 0.592772 Si\n0.888093 0.852943 0.871357 Si\n0.855616 0.043635 0.087401 Si\n0.544510 0.519447 0.391004 Si\n0.830259 0.380414 0.749460 Si\n0.521147 0.254598 0.897249 Si\n0.259332 0.685926 0.112634 Si\n0.530162 0.779247 0.571998 Si\n0.869383 0.406981 0.336763 Si\n",
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"spacegroup": 1
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{
"id": "mp-1028384",
"created_at": "2022-09-04T14:47:09.034763Z",
"structure_string": "Mg14 Ti1 Ni1\n1.0\n6.287714 0.064687 0.000000\n-3.087837 5.348289 0.000000\n0.000000 0.000000 9.971273\nMg Ti Ni\n14 1 1\ndirect\n0.166939 0.333469 0.625000 Mg\n0.170439 0.835219 0.625000 Mg\n0.661043 0.338849 0.125000 Mg\n0.663936 0.329588 0.625000 Mg\n0.661043 0.822193 0.125000 Mg\n0.663936 0.834347 0.625000 Mg\n0.327613 0.166744 0.358812 Mg\n0.327613 0.166744 0.891188 Mg\n0.327613 0.660870 0.358812 Mg\n0.327613 0.660870 0.891188 Mg\n0.849660 0.174830 0.357703 Mg\n0.849660 0.174830 0.892297 Mg\n0.840478 0.670239 0.375609 Mg\n0.840478 0.670239 0.874391 Mg\n0.149967 0.824983 0.125000 Ti\n0.171970 0.335984 0.125000 Ni\n",
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"elements": [
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"formula_full": "Mg14 Ti1 Ni1",
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"spacegroup": 38
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{
"id": "mp-1218340",
"created_at": "2022-09-04T14:47:09.038606Z",
"structure_string": "Sr3 La1 Co2 O8\n1.0\n2.714881 -6.334381 0.000000\n2.714881 6.334381 0.000000\n0.000000 0.000000 5.378826\nSr La Co O\n3 1 2 8\ndirect\n0.644369 0.355631 0.000000 Sr\n0.357645 0.642355 0.000000 Sr\n0.856054 0.143946 0.500000 Sr\n0.142594 0.857406 0.500000 La\n0.497608 0.502392 0.500000 Co\n0.997822 0.002178 0.000000 Co\n0.841965 0.158035 0.000000 O\n0.329188 0.670812 0.500000 O\n0.662235 0.337765 0.500000 O\n0.159574 0.840426 0.000000 O\n0.761060 0.755587 0.749238 O\n0.244413 0.238940 0.250762 O\n0.244413 0.238940 0.749238 O\n0.761060 0.755587 0.250762 O\n",
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"elements": [
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],
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"density": 5.813017269280589,
"density_atomic": 0.07567554627384253,
"volume": 185.00031634180803,
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"formula_full": "Sr3 La1 Co2 O8",
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"energy": -99.63867305,
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{
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"created_at": "2022-09-04T14:47:09.053059Z",
"structure_string": "Mo2 W1 Se2 S4\n1.0\n1.616456 -2.799784 0.000000\n1.616456 2.799784 0.000000\n0.000000 0.000000 30.202891\nMo W Se S\n2 1 2 4\ndirect\n0.000000 0.000000 0.112862 Mo\n0.333333 0.666667 0.348244 Mo\n0.000000 0.000000 0.579878 W\n0.333333 0.666667 0.056274 Se\n0.333333 0.666667 0.169361 Se\n0.000000 0.000000 0.399621 S\n0.333333 0.666667 0.528287 S\n0.333333 0.666667 0.631456 S\n0.000000 0.000000 0.296858 S\n",
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{
"id": "mp-1233093",
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"structure_string": "Ba6 Mg1 Ir6 O18\n1.0\n5.702472 -0.025664 -0.043396\n-2.859465 5.253367 0.296736\n0.073622 1.132009 15.003858\nBa Mg Ir O\n6 1 6 18\ndirect\n0.006330 0.993913 0.750404 Ba\n0.052822 0.153907 0.279352 Ba\n0.310807 0.618632 0.899606 Ba\n0.349612 0.688558 0.590310 Ba\n0.618791 0.224163 0.057579 Ba\n0.701826 0.420266 0.423841 Ba\n0.853173 0.715073 0.171258 Mg\n0.949038 0.897415 0.992778 Ir\n0.025922 0.051940 0.504786 Ir\n0.341221 0.690387 0.160906 Ir\n0.375698 0.764566 0.349222 Ir\n0.652783 0.305115 0.837548 Ir\n0.672628 0.341554 0.653041 Ir\n0.223407 0.422305 0.441320 O\n0.589390 0.670707 0.069136 O\n0.829714 0.680695 0.565810 O\n0.318072 0.065296 0.923005 O\n0.061340 0.660326 0.071957 O\n0.160738 0.910206 0.408355 O\n0.871208 0.158764 0.912012 O\n0.888202 0.185442 0.599511 O\n0.690238 0.971491 0.429390 O\n0.044448 0.087998 0.101118 O\n0.356381 0.131952 0.576930 O\n0.800616 0.633101 0.899354 O\n0.495670 0.458388 0.742002 O\n0.551354 0.618436 0.265229 O\n0.525710 0.034732 0.752223 O\n0.963241 0.490383 0.743302 O\n0.497003 0.013286 0.238697 O\n0.055950 0.607672 0.264126 O\n",
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{
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"structure_string": "Zr4 Mo1 C5\n1.0\n13.416791 -1.644878 0.000000\n13.416791 1.644878 0.000000\n13.215132 0.000000 2.841866\nZr Mo C\n4 1 5\ndirect\n0.102546 0.102546 0.102546 Zr\n0.700784 0.700784 0.700784 Zr\n0.299216 0.299216 0.299216 Zr\n0.897454 0.897454 0.897454 Zr\n0.500000 0.500000 0.500000 Mo\n0.598205 0.598205 0.598205 C\n0.000000 0.000000 0.000000 C\n0.401795 0.401795 0.401795 C\n0.196182 0.196182 0.196182 C\n0.803818 0.803818 0.803818 C\n",
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{
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"structure_string": "Ba1 Mg30 Zn1 O32\n1.0\n8.659412 0.000000 0.000000\n0.000000 8.659412 0.000000\n0.000000 0.000000 8.664588\nBa Mg Zn O\n1 30 1 32\ndirect\n0.500000 0.500000 0.000000 Ba\n0.000000 0.500000 0.000000 Mg\n0.500000 0.000000 0.000000 Mg\n0.000000 0.000000 0.500000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.000000 0.500000 Mg\n0.500000 0.500000 0.500000 Mg\n0.242577 0.242577 0.000000 Mg\n0.242577 0.757423 0.000000 Mg\n0.757423 0.242577 0.000000 Mg\n0.757423 0.757423 0.000000 Mg\n0.249297 0.249297 0.500000 Mg\n0.249297 0.750703 0.500000 Mg\n0.750703 0.249297 0.500000 Mg\n0.750703 0.750703 0.500000 Mg\n0.000000 0.249321 0.250731 Mg\n0.000000 0.750679 0.250731 Mg\n0.500000 0.242535 0.257311 Mg\n0.500000 0.757465 0.257311 Mg\n0.000000 0.249321 0.749269 Mg\n0.000000 0.750679 0.749269 Mg\n0.500000 0.242535 0.742689 Mg\n0.500000 0.757465 0.742689 Mg\n0.249321 0.000000 0.250731 Mg\n0.242535 0.500000 0.257311 Mg\n0.750679 0.000000 0.250731 Mg\n0.757465 0.500000 0.257311 Mg\n0.249321 0.000000 0.749269 Mg\n0.242535 0.500000 0.742689 Mg\n0.750679 0.000000 0.749269 Mg\n0.757465 0.500000 0.742689 Mg\n0.000000 0.000000 0.000000 Zn\n0.000000 0.000000 0.255157 O\n0.000000 0.500000 0.255993 O\n0.500000 0.000000 0.255993 O\n0.500000 0.500000 0.278848 O\n0.000000 0.000000 0.744843 O\n0.000000 0.500000 0.744007 O\n0.500000 0.000000 0.744007 O\n0.500000 0.500000 0.721152 O\n0.250347 0.250347 0.249151 O\n0.250347 0.749653 0.249151 O\n0.749653 0.250347 0.249151 O\n0.749653 0.749653 0.249151 O\n0.250347 0.250347 0.750849 O\n0.250347 0.749653 0.750849 O\n0.749653 0.250347 0.750849 O\n0.749653 0.749653 0.750849 O\n0.000000 0.247483 0.000000 O\n0.000000 0.752517 0.000000 O\n0.500000 0.221225 0.000000 O\n0.500000 0.778775 0.000000 O\n0.000000 0.248993 0.500000 O\n0.000000 0.751007 0.500000 O\n0.500000 0.244202 0.500000 O\n0.500000 0.755798 0.500000 O\n0.247483 0.000000 0.000000 O\n0.221225 0.500000 0.000000 O\n0.752517 0.000000 0.000000 O\n0.778775 0.500000 0.000000 O\n0.248993 0.000000 0.500000 O\n0.244202 0.500000 0.500000 O\n0.751007 0.000000 0.500000 O\n0.755798 0.500000 0.500000 O\n",
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{
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{
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"structure_string": "Lu4 Si4 Ir4\n1.0\n4.175051 0.000000 0.000000\n0.000000 6.711237 0.000000\n0.000000 0.000000 7.423359\nLu Si Ir\n4 4 4\ndirect\n0.750000 0.505767 0.812569 Lu\n0.250000 0.994233 0.312569 Lu\n0.750000 0.005767 0.687431 Lu\n0.250000 0.494233 0.187431 Lu\n0.250000 0.706058 0.613715 Si\n0.250000 0.206058 0.886285 Si\n0.750000 0.293942 0.386285 Si\n0.750000 0.793942 0.113715 Si\n0.250000 0.841101 0.935179 Ir\n0.250000 0.341101 0.564821 Ir\n0.750000 0.658899 0.435179 Ir\n0.750000 0.158899 0.064821 Ir\n",
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"formula_full": "Lu4 Si4 Ir4",
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]
}