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{
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{
"id": "mp-1182453",
"created_at": "2022-09-04T14:43:40.720417Z",
"structure_string": "Cs8 Cd4 Br16\n1.0\n10.252516 0.000000 0.000000\n0.000000 8.756090 0.161459\n0.000000 0.254187 14.257680\nCs Cd Br\n8 4 16\ndirect\n0.616023 0.241848 0.399616 Cs\n0.383977 0.758152 0.600384 Cs\n0.883977 0.741848 0.899616 Cs\n0.116023 0.258152 0.100384 Cs\n0.481591 0.233041 0.819299 Cs\n0.518409 0.766959 0.180701 Cs\n0.018409 0.733041 0.319299 Cs\n0.981591 0.266959 0.680701 Cs\n0.720603 0.251503 0.076416 Cd\n0.279397 0.748497 0.923584 Cd\n0.779397 0.751503 0.576416 Cd\n0.220603 0.248497 0.423584 Cd\n0.467767 0.239122 0.079684 Br\n0.532233 0.760878 0.920316 Br\n0.032233 0.739122 0.579684 Br\n0.967767 0.260878 0.420316 Br\n0.822875 0.201381 0.911177 Br\n0.177125 0.798619 0.088823 Br\n0.677125 0.701381 0.411177 Br\n0.322875 0.298619 0.588823 Br\n0.821340 0.513029 0.128115 Br\n0.178660 0.486971 0.871885 Br\n0.678660 0.013029 0.628115 Br\n0.321340 0.986971 0.371885 Br\n0.808049 0.034903 0.193852 Br\n0.191951 0.965097 0.806148 Br\n0.691951 0.534903 0.693852 Br\n0.308049 0.465097 0.306148 Br\n",
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{
"id": "mp-14761",
"created_at": "2022-09-04T14:43:41.503723Z",
"structure_string": "Tm12 Au24 F108\n1.0\n9.185007 0.000000 0.000000\n0.000000 11.218853 0.000000\n0.000000 0.000000 21.872574\nTm Au F\n12 24 108\ndirect\n0.822820 0.500000 0.250000 Tm\n0.677180 0.000000 0.750000 Tm\n0.177180 0.500000 0.750000 Tm\n0.322820 0.000000 0.250000 Tm\n0.039215 0.593203 0.416378 Tm\n0.039215 0.406797 0.083622 Tm\n0.460785 0.093203 0.583622 Tm\n0.460785 0.906797 0.916378 Tm\n0.960785 0.406797 0.583622 Tm\n0.960785 0.593203 0.916378 Tm\n0.539215 0.906797 0.416378 Tm\n0.539215 0.093203 0.083622 Tm\n0.659766 0.390499 0.990976 Au\n0.659766 0.609501 0.509024 Au\n0.840234 0.890499 0.009024 Au\n0.840234 0.109501 0.490976 Au\n0.340234 0.609501 0.009024 Au\n0.340234 0.390499 0.490976 Au\n0.159766 0.109501 0.990976 Au\n0.159766 0.890499 0.509024 Au\n0.932372 0.074712 0.164808 Au\n0.932372 0.925288 0.335192 Au\n0.567628 0.574712 0.835192 Au\n0.567628 0.425288 0.664808 Au\n0.067628 0.925288 0.835192 Au\n0.067628 0.074712 0.664808 Au\n0.432372 0.425288 0.164808 Au\n0.432372 0.574712 0.335192 Au\n0.638506 0.214065 0.328497 Au\n0.638506 0.785935 0.171503 Au\n0.861494 0.714065 0.671503 Au\n0.861494 0.285935 0.828497 Au\n0.361494 0.785935 0.671503 Au\n0.361494 0.214065 0.828497 Au\n0.138506 0.285935 0.328497 Au\n0.138506 0.714065 0.171503 Au\n0.000000 0.500000 0.000000 F\n0.000000 0.500000 0.500000 F\n0.500000 0.000000 0.000000 F\n0.500000 0.000000 0.500000 F\n0.134535 0.976725 0.321403 F\n0.134535 0.023275 0.178597 F\n0.365465 0.476725 0.678597 F\n0.365465 0.523275 0.821403 F\n0.865465 0.023275 0.678597 F\n0.865465 0.976725 0.821403 F\n0.634535 0.523275 0.321403 F\n0.634535 0.476725 0.178597 F\n0.201404 0.821501 0.238280 F\n0.201404 0.178499 0.261720 F\n0.298596 0.321501 0.761720 F\n0.298596 0.678499 0.738280 F\n0.798596 0.178499 0.761720 F\n0.798596 0.821501 0.738280 F\n0.701404 0.678499 0.238280 F\n0.701404 0.321501 0.261720 F\n0.766127 0.047839 0.035351 F\n0.766127 0.952161 0.464649 F\n0.733873 0.547839 0.964649 F\n0.733873 0.452161 0.535351 F\n0.233873 0.952161 0.964649 F\n0.233873 0.047839 0.535351 F\n0.266127 0.452161 0.035351 F\n0.266127 0.547839 0.464649 F\n0.588348 0.103650 0.396091 F\n0.588348 0.896350 0.103909 F\n0.911652 0.603650 0.603909 F\n0.911652 0.396350 0.896091 F\n0.411652 0.896350 0.603909 F\n0.411652 0.103650 0.896091 F\n0.088348 0.396350 0.396091 F\n0.088348 0.603650 0.103909 F\n0.495861 0.140218 0.270818 F\n0.495861 0.859782 0.229182 F\n0.004139 0.640218 0.729182 F\n0.004139 0.359782 0.770818 F\n0.504139 0.859782 0.729182 F\n0.504139 0.140218 0.770818 F\n0.995861 0.359782 0.270818 F\n0.995861 0.640218 0.229182 F\n0.191346 0.638247 0.944499 F\n0.191346 0.361753 0.555501 F\n0.308654 0.138247 0.055501 F\n0.308654 0.861753 0.444499 F\n0.808654 0.361753 0.055501 F\n0.808654 0.638247 0.444499 F\n0.691346 0.861753 0.944499 F\n0.691346 0.138247 0.555501 F\n0.414943 0.051246 0.163771 F\n0.414943 0.948754 0.336229 F\n0.085057 0.551246 0.836229 F\n0.085057 0.448754 0.663771 F\n0.585057 0.948754 0.836229 F\n0.585057 0.051246 0.663771 F\n0.914943 0.448754 0.163771 F\n0.914943 0.551246 0.336229 F\n0.279649 0.788056 0.118040 F\n0.279649 0.211944 0.381960 F\n0.220351 0.288056 0.881960 F\n0.220351 0.711944 0.618040 F\n0.720351 0.211944 0.881960 F\n0.720351 0.788056 0.618040 F\n0.779649 0.711944 0.118040 F\n0.779649 0.288056 0.381960 F\n0.996615 0.914939 0.067282 F\n0.996615 0.085061 0.432718 F\n0.503385 0.414939 0.932718 F\n0.503385 0.585061 0.567282 F\n0.003385 0.085061 0.932718 F\n0.003385 0.914939 0.567282 F\n0.496615 0.585061 0.067282 F\n0.496615 0.414939 0.432718 F\n0.869229 0.924435 0.200140 F\n0.869229 0.075565 0.299860 F\n0.630771 0.424435 0.799860 F\n0.630771 0.575565 0.700140 F\n0.130771 0.075565 0.799860 F\n0.130771 0.924435 0.700140 F\n0.369229 0.575565 0.200140 F\n0.369229 0.424435 0.299860 F\n0.003395 0.224846 0.127054 F\n0.003395 0.775154 0.372946 F\n0.496605 0.724846 0.872946 F\n0.496605 0.275154 0.627054 F\n0.996605 0.775154 0.872946 F\n0.996605 0.224846 0.627054 F\n0.503395 0.275154 0.127054 F\n0.503395 0.724846 0.372946 F\n0.726191 0.121915 0.151276 F\n0.726191 0.878085 0.348724 F\n0.773809 0.621915 0.848724 F\n0.773809 0.378085 0.651276 F\n0.273809 0.878085 0.848724 F\n0.273809 0.121915 0.651276 F\n0.226191 0.378085 0.151276 F\n0.226191 0.621915 0.348724 F\n0.920907 0.732899 0.988353 F\n0.920907 0.267101 0.511647 F\n0.579093 0.232899 0.011647 F\n0.579093 0.767101 0.488353 F\n0.079093 0.267101 0.011647 F\n0.079093 0.732899 0.488353 F\n0.420907 0.767101 0.988353 F\n0.420907 0.232899 0.511647 F\n",
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"elements": [
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"Au",
"F"
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"chemical_system": "Au-F-Tm",
"density": 6.4880107395064925,
"density_atomic": 0.06389025896098616,
"volume": 2253.864710235905,
"volume_molar": 9.425757318775856,
"formula_full": "Tm12 Au24 F108",
"formula_reduced": "TmAu2F9",
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"energy": -683.3798627699999,
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"updated_at": "2021-11-28T01:36:18.173000Z",
"spacegroup": 60
},
{
"id": "mp-25395",
"created_at": "2022-09-04T14:43:40.915293Z",
"structure_string": "Li4 Mn2 P2 O8 F2\n1.0\n5.441265 0.000000 0.000000\n-0.424534 5.431588 0.000000\n-2.310210 -2.510061 6.745587\nLi Mn P O F\n4 2 2 8 2\ndirect\n0.184946 0.550493 0.131688 Li\n0.511067 0.154221 0.857509 Li\n0.485674 0.963154 0.477997 Li\n0.777081 0.452699 0.712416 Li\n0.009044 0.997843 0.015674 Mn\n0.986129 0.995555 0.500337 Mn\n0.659671 0.378142 0.259329 P\n0.344314 0.625504 0.768135 P\n0.714242 0.248150 0.421036 O\n0.275978 0.796503 0.634757 O\n0.326029 0.327875 0.655192 O\n0.147636 0.646736 0.883460 O\n0.865462 0.337714 0.153129 O\n0.636320 0.728774 0.902853 O\n0.656569 0.672963 0.356471 O\n0.383193 0.252460 0.092733 O\n0.810256 0.109089 0.744479 F\n0.154270 0.893758 0.274214 F\n",
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"formula_full": "Li4 Mn2 P2 O8 F2",
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{
"id": "mp-1032333",
"created_at": "2022-09-04T14:43:40.927541Z",
"structure_string": "Rb1 Mg6 Co1 O8\n1.0\n9.056429 0.000000 0.000000\n0.000000 4.417062 0.000000\n0.000000 0.000000 4.417062\nRb Mg Co O\n1 6 1 8\ndirect\n0.000000 0.500000 0.500000 Rb\n0.500000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.266977 0.000000 0.500000 Mg\n0.733023 0.000000 0.500000 Mg\n0.266977 0.500000 0.000000 Mg\n0.733023 0.500000 0.000000 Mg\n0.000000 0.000000 0.000000 Co\n0.254286 0.000000 0.000000 O\n0.745714 0.000000 0.000000 O\n0.280424 0.500000 0.500000 O\n0.719576 0.500000 0.500000 O\n0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.000000 O\n0.500000 0.500000 0.000000 O\n",
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{
"id": "mp-767435",
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"structure_string": "P12 W8 O48\n1.0\n8.887227 0.000000 0.000000\n0.000000 8.786090 0.000000\n0.000000 8.701408 12.302480\nP W O\n12 8 48\ndirect\n0.247105 0.464512 0.004571 P\n0.387017 0.747030 0.646495 P\n0.111681 0.035669 0.355485 P\n0.887017 0.252970 0.853505 P\n0.611681 0.964331 0.144515 P\n0.747105 0.535488 0.495429 P\n0.252895 0.464512 0.504571 P\n0.388319 0.035669 0.855485 P\n0.112983 0.747030 0.146495 P\n0.888319 0.964331 0.644515 P\n0.612983 0.252970 0.353505 P\n0.752895 0.535488 0.995429 P\n0.032602 0.632640 0.616432 W\n0.532602 0.367360 0.883568 W\n0.966050 0.133282 0.116108 W\n0.466050 0.866718 0.383892 W\n0.533950 0.133282 0.616108 W\n0.033950 0.866718 0.883892 W\n0.467398 0.632640 0.116432 W\n0.967398 0.367360 0.383568 W\n0.860888 0.367630 0.067532 O\n0.891036 0.804696 0.630545 O\n0.679202 0.521357 0.908115 O\n0.576417 0.093712 0.339742 O\n0.354427 0.461060 0.928425 O\n0.219401 0.712026 0.664992 O\n0.436369 0.814515 0.530812 O\n0.003785 0.079152 0.262892 O\n0.150861 0.284365 0.065556 O\n0.276586 0.015759 0.327509 O\n0.484728 0.576815 0.726706 O\n0.063013 0.849053 0.457846 O\n0.984728 0.423185 0.773294 O\n0.563013 0.150947 0.042154 O\n0.776586 0.984241 0.172491 O\n0.650861 0.715635 0.434444 O\n0.936369 0.185485 0.969188 O\n0.503785 0.920848 0.237108 O\n0.719401 0.287974 0.835008 O\n0.854427 0.538940 0.571575 O\n0.179202 0.478643 0.591885 O\n0.391036 0.195304 0.869455 O\n0.076417 0.906288 0.160258 O\n0.360888 0.632370 0.432468 O\n0.639112 0.367630 0.567532 O\n0.923583 0.093712 0.839742 O\n0.608964 0.804696 0.130545 O\n0.820798 0.521357 0.408115 O\n0.145573 0.461060 0.428425 O\n0.280599 0.712026 0.164992 O\n0.496215 0.079152 0.762892 O\n0.063631 0.814515 0.030812 O\n0.349139 0.284365 0.565556 O\n0.223414 0.015759 0.827509 O\n0.436987 0.849053 0.957846 O\n0.015272 0.576815 0.226706 O\n0.936987 0.150947 0.542154 O\n0.515272 0.423185 0.273294 O\n0.723414 0.984241 0.672491 O\n0.849139 0.715635 0.934444 O\n0.996215 0.920848 0.737108 O\n0.563631 0.185485 0.469188 O\n0.780599 0.287974 0.335008 O\n0.645573 0.538940 0.071575 O\n0.423583 0.906288 0.660258 O\n0.320798 0.478643 0.091885 O\n0.108964 0.195304 0.369455 O\n0.139112 0.632370 0.932468 O\n",
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{
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"structure_string": "Ca8 Sn4 S16\n1.0\n7.157297 0.000000 0.000000\n0.000000 6.801561 0.000000\n0.000000 4.383794 14.949560\nCa Sn S\n8 4 16\ndirect\n0.246960 0.795935 0.023611 Ca\n0.746960 0.204065 0.476389 Ca\n0.753040 0.204065 0.976389 Ca\n0.253040 0.795935 0.523611 Ca\n0.331038 0.740726 0.282706 Ca\n0.831038 0.259274 0.217294 Ca\n0.668962 0.259274 0.717294 Ca\n0.168962 0.740726 0.782706 Ca\n0.264640 0.256716 0.094507 Sn\n0.764640 0.743284 0.405493 Sn\n0.735360 0.743284 0.905493 Sn\n0.235360 0.256716 0.594507 Sn\n0.008626 0.012309 0.120272 S\n0.508626 0.987691 0.379728 S\n0.991374 0.987691 0.879728 S\n0.491374 0.012309 0.620272 S\n0.014060 0.992166 0.372079 S\n0.514060 0.007834 0.127921 S\n0.985940 0.007834 0.627921 S\n0.485940 0.992166 0.872079 S\n0.185623 0.474413 0.186672 S\n0.685623 0.525587 0.313328 S\n0.814377 0.525587 0.813328 S\n0.314377 0.474413 0.686672 S\n0.216557 0.466474 0.443917 S\n0.716557 0.533526 0.056083 S\n0.783443 0.533526 0.556083 S\n0.283443 0.466474 0.943917 S\n",
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{
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"formula_anonymous": "ABCD3E6F6G18",
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"energy_per_atom": -5.086454850972222,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -713.18949854,
"band_gap": 3.0185,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0038352,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:23.179000Z",
"spacegroup": 14
}
]
}