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{
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{
"id": "mp-734315",
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{
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"structure_string": "Cr8 P18 O64\n1.0\n13.943498 0.000000 0.000000\n0.000000 13.943498 0.000000\n0.000000 0.000000 6.288323\nCr P O\n8 18 64\ndirect\n0.117308 0.195211 0.121660 Cr\n0.195211 0.882692 0.878340 Cr\n0.617308 0.304789 0.378340 Cr\n0.695211 0.617308 0.621660 Cr\n0.304789 0.382692 0.621660 Cr\n0.382692 0.695211 0.378340 Cr\n0.882692 0.804789 0.121660 Cr\n0.804789 0.117308 0.878340 Cr\n0.108143 0.249439 0.632415 P\n0.560626 0.800216 0.613735 P\n0.800216 0.439374 0.386265 P\n0.750561 0.108143 0.367585 P\n0.439374 0.199784 0.613735 P\n0.300216 0.060626 0.113735 P\n0.199784 0.560626 0.386265 P\n0.250561 0.391857 0.132415 P\n0.699784 0.939374 0.113735 P\n0.608143 0.250561 0.867585 P\n0.249439 0.891857 0.367585 P\n0.000000 0.000000 0.000000 P\n0.391857 0.749439 0.867585 P\n0.891857 0.750561 0.632415 P\n0.939374 0.300216 0.886265 P\n0.500000 0.500000 0.500000 P\n0.060626 0.699784 0.886265 P\n0.749439 0.608143 0.132415 P\n0.633907 0.317931 0.681507 O\n0.682069 0.633907 0.318493 O\n0.219093 0.500980 0.170001 O\n0.750080 0.342703 0.354484 O\n0.250078 0.006180 0.930187 O\n0.929656 0.406795 0.921974 O\n0.493820 0.249922 0.430187 O\n0.565254 0.564309 0.639772 O\n0.934746 0.064309 0.860228 O\n0.435691 0.565254 0.360228 O\n0.993820 0.250078 0.069813 O\n0.330374 0.839340 0.877228 O\n0.570344 0.906795 0.578026 O\n0.429656 0.093205 0.578026 O\n0.182069 0.866093 0.181507 O\n0.193135 0.894054 0.574897 O\n0.935691 0.934746 0.139772 O\n0.749922 0.993820 0.930187 O\n0.065254 0.935691 0.860228 O\n0.306865 0.394054 0.925103 O\n0.839340 0.669626 0.122772 O\n0.093205 0.570344 0.421974 O\n0.500980 0.780907 0.829999 O\n0.750078 0.493820 0.569813 O\n0.169626 0.339340 0.622772 O\n0.749920 0.842703 0.145516 O\n0.366093 0.682069 0.681507 O\n0.160660 0.330374 0.122772 O\n0.806865 0.105946 0.574897 O\n0.564309 0.434746 0.360228 O\n0.406795 0.070344 0.078026 O\n0.249922 0.506180 0.569813 O\n0.070344 0.593205 0.921974 O\n0.693135 0.605946 0.925103 O\n0.342703 0.249920 0.645516 O\n0.249920 0.657297 0.354484 O\n0.499020 0.219093 0.829999 O\n0.817931 0.133907 0.181507 O\n0.157297 0.749920 0.854484 O\n0.250080 0.157297 0.145516 O\n0.660660 0.169626 0.377228 O\n0.830374 0.660660 0.622772 O\n0.719093 0.999020 0.329999 O\n0.669626 0.160660 0.877228 O\n0.906795 0.429656 0.421974 O\n0.894054 0.806865 0.425103 O\n0.064309 0.065254 0.139772 O\n0.317931 0.366093 0.318493 O\n0.842703 0.250080 0.854484 O\n0.657297 0.750080 0.645516 O\n0.999020 0.280907 0.670001 O\n0.593205 0.929656 0.078026 O\n0.605946 0.306865 0.074897 O\n0.780907 0.499020 0.170001 O\n0.280907 0.000980 0.329999 O\n0.506180 0.750078 0.430187 O\n0.006180 0.749922 0.069813 O\n0.866093 0.817931 0.818493 O\n0.133907 0.182069 0.818493 O\n0.000980 0.719093 0.670001 O\n0.434746 0.435691 0.639772 O\n0.339340 0.830374 0.377228 O\n0.394054 0.693135 0.074897 O\n0.105946 0.193135 0.425103 O\n",
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"elements": [
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"chemical_system": "Cr-O-P",
"density": 2.7129916704647976,
"density_atomic": 0.07361463970393137,
"volume": 1222.5829041881948,
"volume_molar": 8.180629266434336,
"formula_full": "Cr8 P18 O64",
"formula_reduced": "Cr4P9O32",
"formula_anonymous": "A4B9C32",
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{
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"created_at": "2022-09-04T14:44:53.103921Z",
"structure_string": "Cr8 P14 O48\n1.0\n10.121291 0.000000 0.000000\n-2.626160 9.912337 0.000000\n-3.918614 -4.575083 8.820009\nCr P O\n8 14 48\ndirect\n0.002081 0.386569 0.075829 Cr\n0.013164 0.169337 0.586872 Cr\n0.488124 0.336115 0.114748 Cr\n0.986836 0.830663 0.413128 Cr\n0.511876 0.663885 0.885252 Cr\n0.997919 0.613431 0.924171 Cr\n0.500062 0.895374 0.742528 Cr\n0.499938 0.104626 0.257472 Cr\n0.249900 0.391892 0.524023 P\n0.737166 0.964227 0.241998 P\n0.733396 0.178381 0.116491 P\n0.193606 0.625605 0.433570 P\n0.750100 0.608108 0.475977 P\n0.266604 0.821619 0.883509 P\n0.249996 0.458783 0.948294 P\n0.800707 0.059633 0.738892 P\n0.227565 0.220801 0.226652 P\n0.750004 0.541217 0.051706 P\n0.806394 0.374395 0.566430 P\n0.772435 0.779199 0.773348 P\n0.199293 0.940367 0.261108 P\n0.262834 0.035773 0.758002 P\n0.336518 0.174966 0.906741 O\n0.349252 0.433213 0.079771 O\n0.689810 0.660149 0.597818 O\n0.606030 0.504097 0.325162 O\n0.367681 0.593805 0.954024 O\n0.882087 0.974806 0.372479 O\n0.128826 0.788856 0.123946 O\n0.132264 0.679472 0.841688 O\n0.631674 0.276825 0.460381 O\n0.377332 0.018236 0.337297 O\n0.642367 0.063031 0.951782 O\n0.087718 0.698446 0.462388 O\n0.626037 0.994342 0.299460 O\n0.357633 0.936969 0.048218 O\n0.368326 0.723175 0.539619 O\n0.113349 0.257855 0.125949 O\n0.871174 0.211144 0.876054 O\n0.840984 0.439275 0.730334 O\n0.634447 0.780413 0.803475 O\n0.632319 0.406195 0.045976 O\n0.867736 0.320528 0.158312 O\n0.183969 0.892930 0.781990 O\n0.816031 0.107070 0.218010 O\n0.145839 0.931305 0.373224 O\n0.663482 0.825034 0.093259 O\n0.379850 0.781045 0.823980 O\n0.310190 0.339851 0.402182 O\n0.117913 0.025194 0.627521 O\n0.622668 0.981764 0.662703 O\n0.620150 0.218955 0.176020 O\n0.863684 0.943489 0.797064 O\n0.853804 0.753798 0.493172 O\n0.365553 0.219587 0.196525 O\n0.373963 0.005658 0.700540 O\n0.854161 0.068695 0.626776 O\n0.886651 0.742145 0.874051 O\n0.849951 0.520928 0.531193 O\n0.159016 0.560725 0.269666 O\n0.146196 0.246202 0.506828 O\n0.873639 0.500628 0.009988 O\n0.650748 0.566787 0.920229 O\n0.393970 0.495903 0.674838 O\n0.136316 0.056511 0.202936 O\n0.835796 0.678228 0.206475 O\n0.912282 0.301554 0.537612 O\n0.126361 0.499372 0.990012 O\n0.164204 0.321772 0.793525 O\n0.150049 0.479072 0.468807 O\n",
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"elements": [
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{
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"created_at": "2022-09-04T14:45:10.563929Z",
"structure_string": "Cr16 P8 O36\n1.0\n12.069537 0.000000 0.000000\n0.000000 6.536350 0.000000\n0.000000 2.492283 9.270198\nCr P O\n16 8 36\ndirect\n0.389397 0.927819 0.889016 Cr\n0.110603 0.927819 0.389016 Cr\n0.616929 0.774271 0.753526 Cr\n0.398972 0.818670 0.536167 Cr\n0.883071 0.774271 0.253526 Cr\n0.101028 0.818670 0.036167 Cr\n0.868867 0.541695 0.691085 Cr\n0.368867 0.458305 0.808915 Cr\n0.631133 0.541695 0.191085 Cr\n0.131133 0.458305 0.308915 Cr\n0.898972 0.181330 0.963833 Cr\n0.116929 0.225729 0.746474 Cr\n0.601028 0.181330 0.463833 Cr\n0.383071 0.225729 0.246474 Cr\n0.889397 0.072181 0.610984 Cr\n0.610603 0.072181 0.110984 Cr\n0.824359 0.706528 0.924092 P\n0.124894 0.761172 0.684237 P\n0.675641 0.706528 0.424092 P\n0.375106 0.761172 0.184237 P\n0.624894 0.238828 0.815763 P\n0.324359 0.293472 0.575908 P\n0.875106 0.238828 0.315763 P\n0.175641 0.293472 0.075908 P\n0.111774 0.889253 0.800644 O\n0.800478 0.819265 0.756545 O\n0.212919 0.871936 0.571661 O\n0.445435 0.754638 0.756780 O\n0.603178 0.848641 0.492157 O\n0.709639 0.650610 0.991048 O\n0.388226 0.889253 0.300644 O\n0.017038 0.777786 0.588915 O\n0.699522 0.819265 0.256545 O\n0.287081 0.871936 0.071661 O\n0.054565 0.754638 0.256780 O\n0.896822 0.848641 0.992157 O\n0.790361 0.650610 0.491048 O\n0.892648 0.510059 0.911941 O\n0.482962 0.777786 0.088915 O\n0.154326 0.531611 0.758053 O\n0.654326 0.468389 0.741947 O\n0.392648 0.489941 0.588059 O\n0.607352 0.510059 0.411941 O\n0.345674 0.531611 0.258053 O\n0.845674 0.468389 0.241947 O\n0.517038 0.222214 0.911085 O\n0.107352 0.489941 0.088059 O\n0.209639 0.349390 0.508952 O\n0.103178 0.151359 0.007843 O\n0.945435 0.245362 0.743220 O\n0.712919 0.128064 0.928339 O\n0.300478 0.180735 0.743455 O\n0.982962 0.222214 0.411085 O\n0.611774 0.110747 0.699356 O\n0.290361 0.349390 0.008952 O\n0.396822 0.151359 0.507843 O\n0.554565 0.245362 0.243220 O\n0.787081 0.128064 0.428339 O\n0.199522 0.180735 0.243455 O\n0.888226 0.110747 0.199356 O\n",
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"volume": 731.3325777976341,
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"formula_full": "Cr16 P8 O36",
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"updated_at": "2021-11-28T01:36:58.354000Z",
"spacegroup": 14
},
{
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"id": "mp-849606",
"created_at": "2022-09-04T14:44:58.672697Z",
"structure_string": "Cr8 O2 F22\n1.0\n-5.095478 0.008589 0.016020\n-2.539744 -4.699766 0.003851\n2.496277 -0.753631 16.731285\nCr O F\n8 2 22\ndirect\n0.745079 0.642798 0.128646 Cr\n0.756586 0.134721 0.620887 Cr\n0.501655 0.753734 0.749691 Cr\n0.508964 0.231566 0.246485 Cr\n0.249688 0.867695 0.375305 Cr\n0.249566 0.377461 0.875007 Cr\n0.992128 0.487390 0.502810 Cr\n0.997005 0.004895 0.000701 Cr\n0.746646 0.937555 0.187348 O\n0.814252 0.281612 0.531958 O\n0.813003 0.782960 0.032834 F\n0.754705 0.812988 0.562808 F\n0.757462 0.318360 0.064390 F\n0.684194 0.971096 0.714651 F\n0.685012 0.657467 0.408753 F\n0.683675 0.467425 0.217845 F\n0.813875 0.593794 0.842726 F\n0.813786 0.090524 0.341710 F\n0.313095 0.842201 0.093368 F\n0.751180 0.437316 0.687673 F\n0.262301 0.555557 0.310964 F\n0.684852 0.158129 0.907442 F\n0.185838 0.907130 0.656697 F\n0.183270 0.408084 0.157604 F\n0.179522 0.712138 0.467912 F\n0.315603 0.533256 0.781826 F\n0.317187 0.342734 0.593168 F\n0.312250 0.030636 0.282100 F\n0.245222 0.690194 0.937816 F\n0.243501 0.185929 0.437921 F\n0.252434 0.063472 0.812637 F\n0.186464 0.219182 0.968317 F\n",
"nsites": 32,
"nelements": 3,
"elements": [
"Cr",
"O",
"F"
],
"chemical_system": "Cr-F-O",
"density": 3.5836574086269777,
"density_atomic": 0.07975232284931406,
"volume": 401.2422316584002,
"volume_molar": 7.551053743448169,
"formula_full": "Cr8 O2 F22",
"formula_reduced": "Cr4OF11",
"formula_anonymous": "AB4C11",
"energy": -221.39919332,
"energy_per_atom": -6.91872479125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -193.86919332,
"band_gap": 0.4849,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 22.0008173,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:46.307000Z",
"spacegroup": 1
}
]
}