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{
"id": "mp-557909",
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"structure_string": "Zr8 P32 O96\n1.0\n8.622743 0.000000 0.000000\n0.000000 9.918670 0.000000\n0.000000 0.000000 20.870804\nZr P O\n8 32 96\ndirect\n0.998873 0.019932 0.883694 Zr\n0.498873 0.980068 0.116306 Zr\n0.498873 0.019932 0.616306 Zr\n0.498146 0.485642 0.866856 Zr\n0.998146 0.485642 0.633144 Zr\n0.498146 0.514358 0.366856 Zr\n0.998873 0.980068 0.383694 Zr\n0.998146 0.514358 0.133144 Zr\n0.264649 0.987739 0.260815 P\n0.771294 0.507141 0.988540 P\n0.119385 0.511139 0.797249 P\n0.384278 0.635308 0.122124 P\n0.622725 0.006490 0.452477 P\n0.381191 0.142116 0.876189 P\n0.122725 0.006490 0.047523 P\n0.261459 0.767589 0.835360 P\n0.761459 0.232411 0.164640 P\n0.261139 0.260045 0.092877 P\n0.764649 0.987739 0.239185 P\n0.619385 0.488861 0.202751 P\n0.264649 0.012261 0.760815 P\n0.761139 0.260045 0.407123 P\n0.119385 0.488861 0.297249 P\n0.261459 0.232411 0.335360 P\n0.261139 0.739955 0.592877 P\n0.884278 0.364692 0.877876 P\n0.622725 0.993510 0.952477 P\n0.761139 0.739955 0.907123 P\n0.381191 0.857884 0.376189 P\n0.761459 0.767589 0.664640 P\n0.271294 0.492859 0.011460 P\n0.271294 0.507141 0.511460 P\n0.122725 0.993510 0.547523 P\n0.884278 0.635308 0.377876 P\n0.764649 0.012261 0.739185 P\n0.771294 0.492859 0.488540 P\n0.881191 0.857884 0.123811 P\n0.384278 0.364692 0.622124 P\n0.881191 0.142116 0.623811 P\n0.619385 0.511139 0.702751 P\n0.324005 0.860921 0.777382 O\n0.268670 0.443159 0.814379 O\n0.768670 0.443159 0.685621 O\n0.499668 0.025630 0.896864 O\n0.875390 0.112934 0.699319 O\n0.608231 0.511879 0.462914 O\n0.888152 0.827140 0.881009 O\n0.042968 0.481430 0.734243 O\n0.602035 0.025971 0.711948 O\n0.768670 0.556841 0.185621 O\n0.492176 0.514537 0.147779 O\n0.888152 0.172860 0.381009 O\n0.725468 0.119821 0.593793 O\n0.635093 0.672889 0.699428 O\n0.883364 0.400727 0.953114 O\n0.396247 0.317175 0.355938 O\n0.824005 0.860921 0.722618 O\n0.388152 0.827140 0.618991 O\n0.225468 0.880179 0.406207 O\n0.542968 0.518570 0.265757 O\n0.800019 0.503210 0.558686 O\n0.224483 0.376024 0.649107 O\n0.044226 0.980370 0.984607 O\n0.455560 0.723072 0.386352 O\n0.724483 0.623976 0.350893 O\n0.108231 0.488121 0.537086 O\n0.544226 0.019630 0.015393 O\n0.375390 0.112934 0.800681 O\n0.300019 0.503210 0.941314 O\n0.883364 0.599273 0.453114 O\n0.793054 0.963231 0.308427 O\n0.793054 0.036769 0.808427 O\n0.102035 0.974029 0.288052 O\n0.832993 0.653659 0.965245 O\n0.492176 0.485463 0.647779 O\n0.955560 0.723072 0.113648 O\n0.184286 0.145083 0.384246 O\n0.684286 0.854917 0.615754 O\n0.275162 0.060063 0.561651 O\n0.275162 0.939937 0.061651 O\n0.135434 0.167749 0.056415 O\n0.635434 0.832251 0.943585 O\n0.775162 0.060063 0.938349 O\n0.293054 0.036769 0.691573 O\n0.135093 0.672889 0.800572 O\n0.544226 0.980370 0.515393 O\n0.468754 0.766509 0.129259 O\n0.635434 0.167749 0.443585 O\n0.968754 0.766509 0.370741 O\n0.396247 0.682825 0.855938 O\n0.635093 0.327111 0.199428 O\n0.724483 0.376024 0.850893 O\n0.968754 0.233491 0.870741 O\n0.999668 0.974370 0.103136 O\n0.225468 0.119821 0.906207 O\n0.896247 0.682825 0.644062 O\n0.608231 0.488121 0.962914 O\n0.183823 0.646782 0.639334 O\n0.775162 0.939937 0.438349 O\n0.800019 0.496790 0.058686 O\n0.135093 0.327111 0.300572 O\n0.183823 0.353218 0.139334 O\n0.102035 0.025971 0.788052 O\n0.455560 0.276928 0.886352 O\n0.135434 0.832251 0.556415 O\n0.332993 0.346341 0.034755 O\n0.875390 0.887066 0.199319 O\n0.542968 0.481430 0.765757 O\n0.044226 0.019630 0.484607 O\n0.383364 0.400727 0.546886 O\n0.725468 0.880179 0.093793 O\n0.992176 0.485463 0.852221 O\n0.375390 0.887066 0.300681 O\n0.602035 0.974029 0.211948 O\n0.108231 0.511879 0.037086 O\n0.224483 0.623976 0.149107 O\n0.324005 0.139079 0.277382 O\n0.300019 0.496790 0.441314 O\n0.268670 0.556841 0.314379 O\n0.955560 0.276928 0.613648 O\n0.683823 0.353218 0.360666 O\n0.468754 0.233491 0.629259 O\n0.383364 0.599273 0.046886 O\n0.042968 0.518570 0.234243 O\n0.896247 0.317175 0.144062 O\n0.832993 0.346341 0.465245 O\n0.499668 0.974370 0.396864 O\n0.824005 0.139079 0.222618 O\n0.999668 0.025630 0.603136 O\n0.332993 0.653659 0.534755 O\n0.683823 0.646782 0.860666 O\n0.388152 0.172860 0.118991 O\n0.992176 0.514537 0.352221 O\n0.293054 0.963231 0.191573 O\n0.184286 0.854917 0.884246 O\n0.684286 0.145083 0.115754 O\n",
"nsites": 136,
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"elements": [
"Zr",
"P",
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],
"chemical_system": "O-P-Zr",
"density": 3.0298055936819845,
"density_atomic": 0.0761905038040535,
"volume": 1784.9993530658935,
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"formula_full": "Zr8 P32 O96",
"formula_reduced": "Zr(PO3)4",
"formula_anonymous": "AB4C12",
"energy": -1104.3014450299995,
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"band_gap": 4.1128,
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"updated_at": "2021-11-28T01:36:50.632000Z",
"spacegroup": 29
},
{
"id": "mp-1177305",
"created_at": "2022-09-04T14:39:17.219010Z",
"structure_string": "Li8 Ti7 Fe9 P24 O96\n1.0\n8.687769 -0.000798 -0.000226\n-0.000784 8.826919 0.002644\n-0.000628 0.007233 24.377472\nLi Ti Fe P O\n8 7 9 24 96\ndirect\n0.032527 0.470078 0.214686 Li\n0.033076 0.030155 0.714199 Li\n0.467762 0.529775 0.714476 Li\n0.467550 0.970183 0.214636 Li\n0.532310 0.470134 0.285445 Li\n0.532488 0.030595 0.785003 Li\n0.967493 0.970427 0.285583 Li\n0.966493 0.531293 0.785445 Li\n0.001030 0.221280 0.066887 Ti\n0.001497 0.279206 0.566203 Ti\n0.499776 0.720521 0.066763 Ti\n0.498735 0.779234 0.566222 Ti\n0.501370 0.220861 0.433812 Ti\n0.500009 0.278974 0.933373 Ti\n0.998670 0.720963 0.433730 Ti\n0.000233 0.288417 0.319192 Fe\n0.999724 0.211464 0.818908 Fe\n0.499356 0.711903 0.818882 Fe\n0.499736 0.788422 0.319233 Fe\n0.500393 0.288389 0.180925 Fe\n0.500354 0.211857 0.680740 Fe\n0.999454 0.780618 0.932835 Fe\n0.999151 0.788675 0.181400 Fe\n0.000201 0.711801 0.680212 Fe\n0.142318 0.145843 0.198620 P\n0.142221 0.354508 0.698442 P\n0.150094 0.869486 0.054434 P\n0.150141 0.630216 0.553538 P\n0.213693 0.500120 0.877490 P\n0.214284 0.999034 0.377160 P\n0.285695 0.499052 0.377138 P\n0.287546 0.000172 0.877032 P\n0.349872 0.369880 0.053947 P\n0.350309 0.130317 0.553750 P\n0.357653 0.645613 0.198538 P\n0.357884 0.854109 0.698306 P\n0.642129 0.145736 0.301617 P\n0.642194 0.354389 0.801521 P\n0.649580 0.630183 0.946360 P\n0.649747 0.869591 0.446136 P\n0.714175 0.500720 0.622558 P\n0.714229 0.999331 0.122808 P\n0.786001 0.499191 0.122873 P\n0.785648 0.000969 0.622618 P\n0.850288 0.369575 0.446133 P\n0.850410 0.130701 0.946557 P\n0.857660 0.645629 0.301681 P\n0.857274 0.854359 0.800634 P\n0.071320 0.770699 0.010989 O\n0.072015 0.726525 0.508560 O\n0.081872 0.514247 0.713589 O\n0.081809 0.986325 0.213947 O\n0.080961 0.263817 0.240435 O\n0.081143 0.236601 0.740533 O\n0.083202 0.198738 0.141908 O\n0.083041 0.301428 0.641787 O\n0.098938 0.821408 0.111637 O\n0.096149 0.682146 0.609896 O\n0.101919 0.086214 0.339423 O\n0.101437 0.414502 0.839134 O\n0.114218 0.039084 0.046212 O\n0.113917 0.461034 0.545526 O\n0.115210 0.903877 0.417035 O\n0.117136 0.590630 0.918874 O\n0.174079 0.348083 0.048516 O\n0.174307 0.152503 0.548329 O\n0.179475 0.856988 0.700265 O\n0.179285 0.642833 0.200514 O\n0.181377 0.604307 0.410685 O\n0.185985 0.895711 0.911266 O\n0.192041 0.392409 0.340540 O\n0.190636 0.106640 0.840869 O\n0.307918 0.892463 0.340596 O\n0.307487 0.608105 0.840980 O\n0.318641 0.104277 0.410763 O\n0.319238 0.392408 0.909670 O\n0.320655 0.142907 0.200356 O\n0.320668 0.357257 0.700281 O\n0.326304 0.848295 0.048334 O\n0.326018 0.652295 0.547960 O\n0.384617 0.403671 0.416984 O\n0.388287 0.095931 0.916375 O\n0.386326 0.539259 0.045883 O\n0.386087 0.961124 0.545608 O\n0.398100 0.586182 0.339380 O\n0.399412 0.914830 0.838577 O\n0.404585 0.318105 0.110184 O\n0.404682 0.182195 0.610114 O\n0.416808 0.698585 0.141881 O\n0.416778 0.801264 0.641606 O\n0.419021 0.763533 0.240448 O\n0.419167 0.736126 0.740292 O\n0.418187 0.013977 0.713431 O\n0.417849 0.485851 0.213679 O\n0.426937 0.273575 0.008689 O\n0.428118 0.226581 0.508679 O\n0.571909 0.773459 0.491273 O\n0.571430 0.727259 0.991360 O\n0.581949 0.514270 0.786420 O\n0.582064 0.985935 0.286404 O\n0.580721 0.263485 0.259609 O\n0.580742 0.236862 0.759483 O\n0.583313 0.198536 0.358238 O\n0.583870 0.301261 0.858245 O\n0.593885 0.682203 0.889995 O\n0.595485 0.817916 0.389892 O\n0.601928 0.086114 0.160687 O\n0.601994 0.413842 0.660536 O\n0.613900 0.038766 0.454316 O\n0.608584 0.461765 0.954272 O\n0.614963 0.596097 0.582734 O\n0.614526 0.904237 0.082912 O\n0.674423 0.347511 0.451657 O\n0.675218 0.157114 0.952377 O\n0.679324 0.642901 0.299644 O\n0.678559 0.857095 0.799001 O\n0.681682 0.604611 0.089257 O\n0.681283 0.895637 0.589152 O\n0.692204 0.392451 0.159448 O\n0.692098 0.107936 0.659424 O\n0.808485 0.607796 0.659069 O\n0.807782 0.891748 0.159231 O\n0.818333 0.104553 0.089172 O\n0.818598 0.395501 0.589068 O\n0.820532 0.143085 0.299662 O\n0.820755 0.357219 0.799748 O\n0.824335 0.646666 0.952804 O\n0.825599 0.847533 0.451671 O\n0.884430 0.096694 0.582727 O\n0.884888 0.404076 0.082915 O\n0.886121 0.538759 0.454304 O\n0.881015 0.961825 0.955460 O\n0.898743 0.586180 0.160557 O\n0.898641 0.914217 0.660295 O\n0.904945 0.180982 0.889899 O\n0.904585 0.317991 0.389901 O\n0.916551 0.698427 0.358296 O\n0.916129 0.798452 0.856509 O\n0.919064 0.763738 0.259767 O\n0.916831 0.737289 0.758025 O\n0.917946 0.486062 0.286406 O\n0.917028 0.014567 0.785723 O\n0.928175 0.273419 0.491261 O\n0.930638 0.226456 0.991297 O\n",
"nsites": 144,
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"elements": [
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"O"
],
"chemical_system": "Fe-Li-O-P-Ti",
"density": 2.8180371160858,
"density_atomic": 0.07702939059680872,
"volume": 1869.4163212809558,
"volume_molar": 7.817977934580068,
"formula_full": "Li8 Ti7 Fe9 P24 O96",
"formula_reduced": "Li8Ti7Fe9(PO4)24",
"formula_anonymous": "A7B8C9D24E96",
"energy": -1124.78228759,
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"updated_at": "2021-11-28T01:34:37.705000Z",
"spacegroup": 1
},
{
"id": "mp-1199830",
"created_at": "2022-09-04T14:47:58.286458Z",
"structure_string": "K16 Cd16 B48 H192\n1.0\n-9.067356 -9.067356 9.067356\n-9.067356 9.067356 -9.067356\n9.067356 -9.067356 -9.067356\nK Cd B H\n16 16 48 192\ndirect\n0.128972 0.750000 0.378972 K\n0.371028 0.250000 0.121028 K\n0.750000 0.378972 0.128972 K\n0.250000 0.121028 0.371028 K\n0.378972 0.128972 0.750000 K\n0.121028 0.371028 0.250000 K\n0.871028 0.250000 0.621028 K\n0.628972 0.750000 0.878972 K\n0.250000 0.621028 0.871028 K\n0.750000 0.878972 0.628972 K\n0.621028 0.871028 0.250000 K\n0.878972 0.628972 0.750000 K\n0.000000 0.500000 0.500000 K\n0.500000 0.000000 0.500000 K\n0.500000 0.500000 0.000000 K\n0.000000 0.000000 0.000000 K\n0.877105 0.750000 0.127105 Cd\n0.622895 0.250000 0.372895 Cd\n0.750000 0.127105 0.877105 Cd\n0.250000 0.372895 0.622895 Cd\n0.127105 0.877105 0.750000 Cd\n0.372895 0.622895 0.250000 Cd\n0.122895 0.250000 0.872895 Cd\n0.377105 0.750000 0.627105 Cd\n0.250000 0.872895 0.122895 Cd\n0.750000 0.627105 0.377105 Cd\n0.872895 0.122895 0.250000 Cd\n0.627105 0.377105 0.750000 Cd\n0.000000 0.500000 0.000000 Cd\n0.000000 0.000000 0.500000 Cd\n0.500000 0.000000 0.000000 Cd\n0.500000 0.500000 0.500000 Cd\n0.611796 0.117675 0.934818 B\n0.317143 0.382325 0.494121 B\n0.888204 0.323022 0.005879 B\n0.182857 0.176978 0.565182 B\n0.117675 0.934818 0.611796 B\n0.382325 0.494121 0.317143 B\n0.323022 0.005879 0.888204 B\n0.176978 0.565182 0.182857 B\n0.934818 0.611796 0.117675 B\n0.494121 0.317143 0.382325 B\n0.005879 0.888204 0.323022 B\n0.565182 0.182857 0.176978 B\n0.388204 0.882325 0.065182 B\n0.682857 0.617675 0.505879 B\n0.111796 0.676978 0.994121 B\n0.817143 0.823022 0.434818 B\n0.882325 0.065182 0.388204 B\n0.617675 0.505879 0.682857 B\n0.676978 0.994121 0.111796 B\n0.823022 0.434818 0.817143 B\n0.065182 0.388204 0.882325 B\n0.505879 0.682857 0.617675 B\n0.994121 0.111796 0.676978 B\n0.434818 0.817143 0.823022 B\n0.266045 0.893774 0.294023 B\n0.900250 0.606226 0.372271 B\n0.233955 0.027979 0.127729 B\n0.599750 0.472021 0.205977 B\n0.893774 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{
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{
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{
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"created_at": "2022-09-04T14:45:16.178711Z",
"structure_string": "Ca32 Mn24 Cr8 O84\n1.0\n10.951522 -0.052073 -0.116135\n-0.069486 15.438185 0.003753\n-0.112295 0.004815 10.955820\nCa Mn Cr O\n32 24 8 84\ndirect\n-0.001061 0.110536 0.507457 Ca\n-0.002152 0.109839 0.006754 Ca\n0.010654 0.624709 0.510613 Ca\n0.018407 0.622256 0.990927 Ca\n0.545478 0.126167 0.479920 Ca\n0.544061 0.129312 0.988554 Ca\n0.529238 0.629188 0.511234 Ca\n0.532066 0.622024 0.974069 Ca\n0.509593 0.386063 0.985082 Ca\n0.498550 0.380750 0.512346 Ca\n0.516355 0.861488 0.985742 Ca\n0.492978 0.867376 0.508530 Ca\n0.963078 0.385860 0.006893 Ca\n0.961072 0.386732 0.500416 Ca\n0.957130 0.880505 0.999242 Ca\n0.969436 0.872746 0.508340 Ca\n0.232040 0.391332 0.248548 Ca\n0.233314 0.402104 0.765849 Ca\n0.227046 0.889318 0.268907 Ca\n0.221065 0.873580 0.736873 Ca\n0.742289 0.377749 0.247195 Ca\n0.730737 0.383445 0.749025 Ca\n0.756126 0.869669 0.253793 Ca\n0.737534 0.867310 0.749321 Ca\n0.226604 0.118825 0.239970 Ca\n0.223574 0.113524 0.736550 Ca\n0.238826 0.625392 0.261185 Ca\n0.264381 0.630623 0.739765 Ca\n0.780709 0.118835 0.254129 Ca\n0.780846 0.119346 0.752004 Ca\n0.782548 0.621371 0.255298 Ca\n0.774402 0.623548 0.756097 Ca\n0.001678 0.500797 0.251337 Mn\n0.996468 0.499014 0.755337 Mn\n0.504920 0.987026 0.235414 Mn\n0.507197 0.992654 0.736932 Mn\n0.505166 0.491080 0.243513 Mn\n0.496432 0.501286 0.748738 Mn\n0.252628 0.514531 0.010103 Mn\n0.237915 0.495948 0.509439 Mn\n0.742628 0.000948 0.997548 Mn\n0.746607 0.998098 0.497276 Mn\n0.751296 0.502958 0.000282 Mn\n0.745883 0.502970 0.501148 Mn\n0.260104 0.756618 0.977383 Mn\n0.250404 0.752032 0.497099 Mn\n0.753949 0.249952 0.002954 Mn\n0.754258 0.249683 0.501635 Mn\n0.753729 0.745562 0.000755 Mn\n0.753186 0.746196 0.505224 Mn\n0.998081 0.751023 0.261314 Mn\n0.997921 0.751157 0.750283 Mn\n0.510268 0.253742 0.253579 Mn\n0.513568 0.247824 0.750504 Mn\n0.518383 0.749468 0.262680 Mn\n0.502380 0.747184 0.747433 Mn\n0.995553 0.997803 0.252974 Cr\n0.995593 0.996003 0.753573 Cr\n0.239168 0.996455 0.014136 Cr\n0.238365 0.002208 0.513194 Cr\n0.267596 0.234835 0.946914 Cr\n0.266876 0.241725 0.446761 Cr\n0.988640 0.253082 0.265177 Cr\n0.986751 0.255226 0.766741 Cr\n0.100561 0.770783 0.607199 O\n0.587057 0.261474 0.091284 O\n0.583984 0.253905 0.587144 O\n0.593784 0.754882 0.108372 O\n0.602899 0.762656 0.603373 O\n0.393298 0.182937 0.354093 O\n0.391689 0.183760 0.856753 O\n0.403499 0.701726 0.365803 O\n0.408905 0.731003 0.896321 O\n0.918473 0.237591 0.420877 O\n0.916602 0.235420 0.921646 O\n0.893816 0.730028 0.406838 O\n0.898713 0.732688 0.901681 O\n0.166049 0.251608 0.305017 O\n0.169262 0.250037 0.813781 O\n0.158793 0.748122 0.336508 O\n0.145001 0.735529 0.850470 O\n0.662138 0.225828 0.351169 O\n0.660687 0.225049 0.854665 O\n0.656832 0.721869 0.354541 O\n0.650004 0.727894 0.855426 O\n0.354729 0.767258 0.641918 O\n0.854635 0.276255 0.150044 O\n0.853859 0.278839 0.652404 O\n0.864942 0.771090 0.142133 O\n0.852766 0.770179 0.648652 O\n0.353718 0.509862 0.164084 O\n0.355891 0.485243 0.639795 O\n0.349071 0.008150 0.165320 O\n0.349944 0.002073 0.663896 O\n0.856435 0.482564 0.147458 O\n0.855762 0.479812 0.647855 O\n0.844596 0.979593 0.142598 O\n0.844601 0.978141 0.644933 O\n0.147505 0.014972 0.359831 O\n0.150295 0.009897 0.861274 O\n0.152407 0.509458 0.355051 O\n0.150821 0.524969 0.861028 O\n0.633515 0.024306 0.345274 O\n0.631083 0.031156 0.849027 O\n0.622701 0.527739 0.360645 O\n0.643386 0.518112 0.856104 O\n0.392895 0.509884 0.903888 O\n0.886440 0.016183 0.393871 O\n0.885068 0.014608 0.895647 O\n0.895966 0.520269 0.390106 O\n0.894449 0.517843 0.899269 O\n0.110339 0.477353 0.105128 O\n0.098245 0.473589 0.617942 O\n0.098802 0.973939 0.107481 O\n0.099714 0.979125 0.608738 O\n0.609039 0.487567 0.104574 O\n0.602594 0.486457 0.611469 O\n0.588443 0.992247 0.082148 O\n0.591848 0.993592 0.582593 O\n0.008460 0.379710 0.288226 O\n0.016137 0.379288 0.801688 O\n0.003025 0.872845 0.292165 O\n0.006386 0.871968 0.793709 O\n0.468610 0.376960 0.298239 O\n0.492364 0.374288 0.773885 O\n0.478295 0.871462 0.289756 O\n0.514591 0.872915 0.778624 O\n0.483952 0.624089 0.719070 O\n0.998429 0.128382 0.216787 O\n0.999117 0.129091 0.720193 O\n0.006585 0.627519 0.212730 O\n0.989924 0.624702 0.717635 O\n0.220201 0.138023 0.030960 O\n0.224671 0.137484 0.532012 O\n0.232828 0.652109 0.055249 O\n0.233159 0.622568 0.525515 O\n0.750154 0.125477 0.042205 O\n0.754344 0.124220 0.538504 O\n0.745487 0.624408 0.040540 O\n0.745564 0.624675 0.543865 O\n0.274538 0.361936 0.485826 O\n0.296687 0.334300 0.017701 O\n0.282925 0.884027 0.470790 O\n0.293917 0.877989 0.990509 O\n0.743510 0.377552 0.461910 O\n0.746875 0.376177 0.964871 O\n0.746033 0.872806 0.463544 O\n0.739876 0.873894 0.965762 O\n",
"nsites": 148,
"nelements": 4,
"elements": [
"Ca",
"Mn",
"Cr",
"O"
],
"chemical_system": "Ca-Cr-Mn-O",
"density": 3.909929153904707,
"density_atomic": 0.07991027800163457,
"volume": 1852.0771507886966,
"volume_molar": 7.536127905695457,
"formula_full": "Ca32 Mn24 Cr8 O84",
"formula_reduced": "Ca8Mn6Cr2O21",
"formula_anonymous": "A2B6C8D21",
"energy": -1153.75011734,
"energy_per_atom": -7.795608900945947,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1040.01811734,
"band_gap": 0.0015,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 111.9999996,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:58.824000Z",
"spacegroup": 1
},
{
"id": "mp-759776",
"created_at": "2022-09-04T14:41:35.530409Z",
"structure_string": "Li24 Cu24 P24 O96\n1.0\n4.953096 -8.579014 0.000000\n4.953096 8.579014 0.000000\n0.000000 0.000000 23.692665\nLi Cu P O\n24 24 24 96\ndirect\n0.023613 0.982529 0.695537 Li\n0.032684 0.581766 0.035972 Li\n0.039847 0.461404 0.192339 Li\n0.040812 0.482882 0.850378 Li\n0.421557 0.960153 0.859006 Li\n0.442070 0.959188 0.517045 Li\n0.017471 0.041083 0.028871 Li\n0.041083 0.023613 0.862204 Li\n0.549082 0.967316 0.702639 Li\n0.418234 0.450918 0.369306 Li\n0.517118 0.557930 0.183712 Li\n0.538596 0.578443 0.525673 Li\n0.461404 0.421557 0.025673 Li\n0.482882 0.442070 0.683712 Li\n0.581766 0.549082 0.869306 Li\n0.450918 0.032684 0.202639 Li\n0.958917 0.976387 0.362204 Li\n0.982529 0.958917 0.528871 Li\n0.557930 0.040812 0.017045 Li\n0.578443 0.039847 0.359006 Li\n0.959188 0.517118 0.350378 Li\n0.960153 0.538596 0.692339 Li\n0.967316 0.418234 0.535972 Li\n0.976387 0.017471 0.195537 Li\n0.114212 0.819276 0.269130 Cu\n0.096240 0.773100 0.922511 Cu\n0.123245 0.760101 0.593883 Cu\n0.315488 0.657297 0.755880 Cu\n0.342703 0.658191 0.089213 Cu\n0.341809 0.684512 0.422546 Cu\n0.180724 0.294936 0.602464 Cu\n0.239899 0.363145 0.927216 Cu\n0.226900 0.323140 0.255844 Cu\n0.636855 0.876755 0.260549 Cu\n0.676860 0.903760 0.589177 Cu\n0.294936 0.114212 0.435797 Cu\n0.705064 0.885788 0.935797 Cu\n0.323140 0.096240 0.089177 Cu\n0.363145 0.123245 0.760549 Cu\n0.773100 0.676860 0.755844 Cu\n0.760101 0.636855 0.427216 Cu\n0.819276 0.705064 0.102464 Cu\n0.658191 0.315488 0.922546 Cu\n0.657297 0.341809 0.589213 Cu\n0.684512 0.342703 0.255880 Cu\n0.876755 0.239899 0.093883 Cu\n0.903760 0.226900 0.422511 Cu\n0.885788 0.180724 0.769130 Cu\n0.095526 0.790357 0.790594 P\n0.080121 0.759972 0.465231 P\n0.135181 0.773952 0.138123 P\n0.291224 0.650356 0.296333 P\n0.359132 0.708776 0.963000 P\n0.349644 0.640868 0.629667 P\n0.226048 0.361229 0.471456 P\n0.209643 0.305170 0.123928 P\n0.240028 0.320150 0.798564 P\n0.638771 0.864819 0.804790 P\n0.679850 0.919879 0.131898 P\n0.694830 0.904474 0.457261 P\n0.305170 0.095526 0.957261 P\n0.320150 0.080121 0.631898 P\n0.361229 0.135181 0.304790 P\n0.759972 0.679850 0.298564 P\n0.790357 0.694830 0.623928 P\n0.773952 0.638771 0.971456 P\n0.650356 0.359132 0.129667 P\n0.640868 0.291224 0.463000 P\n0.708776 0.349644 0.796333 P\n0.864819 0.226048 0.638123 P\n0.919879 0.240028 0.965231 P\n0.904474 0.209643 0.290594 P\n0.038211 0.773637 0.086340 O\n0.090340 0.921784 0.467222 O\n0.015902 0.701161 0.845861 O\n0.142030 0.990742 0.928764 O\n0.036940 0.748732 0.192058 O\n0.012917 0.673714 0.522056 O\n0.249479 0.938935 0.808281 O\n0.137710 0.655638 0.304457 O\n0.116117 0.679210 0.751268 O\n0.311622 0.968210 0.583692 O\n0.295180 0.926472 0.140684 O\n0.162267 0.632979 0.132077 O\n0.248331 0.790286 0.456988 O\n0.180784 0.604211 0.618510 O\n0.073528 0.368708 0.474018 O\n0.269009 0.728755 0.913217 O\n0.031790 0.343411 0.917025 O\n0.061065 0.310544 0.141614 O\n0.009258 0.151289 0.262097 O\n0.078216 0.168556 0.800555 O\n0.259963 0.676882 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O\n0.689456 0.750521 0.474947 O\n0.458044 0.248331 0.623655 O\n0.673714 0.660797 0.355389 O\n0.831444 0.909660 0.133889 O\n0.701161 0.685259 0.679194 O\n0.773637 0.735425 0.919674 O\n0.848711 0.857970 0.595430 O\n0.436907 0.116117 0.917935 O\n0.482071 0.137710 0.471124 O\n0.540254 0.269009 0.079883 O\n0.604211 0.423427 0.451843 O\n0.748732 0.711792 0.025391 O\n0.632979 0.470712 0.965410 O\n0.655638 0.517929 0.137790 O\n0.679210 0.563093 0.584601 O\n0.529288 0.162267 0.298743 O\n0.576573 0.180784 0.785176 O\n0.583081 0.259963 0.184229 O\n0.790286 0.541956 0.290321 O\n0.676882 0.416919 0.850896 O\n0.728755 0.459746 0.746550 O\n0.740037 0.323118 0.517562 O\n0.921784 0.831444 0.300555 O\n0.990742 0.848711 0.762097 O\n0.938935 0.689456 0.641614 O\n0.968210 0.656589 0.417025 O\n0.730991 0.271245 0.413217 O\n0.926472 0.631292 0.974018 O\n0.819216 0.395789 0.118510 O\n0.751669 0.209714 0.956988 O\n0.837733 0.367021 0.632077 O\n0.704820 0.073528 0.640684 O\n0.688378 0.031790 0.083692 O\n0.883883 0.320790 0.251268 O\n0.862290 0.344362 0.804457 O\n0.750521 0.061065 0.308281 O\n0.987083 0.326286 0.022056 O\n0.963060 0.251268 0.692058 O\n0.857970 0.009258 0.428764 O\n0.984098 0.298839 0.345861 O\n0.909660 0.078216 0.967222 O\n0.961789 0.226363 0.586340 O\n",
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"elements": [
"Li",
"Cu",
"P",
"O"
],
"chemical_system": "Cu-Li-O-P",
"density": 3.274847102493625,
"density_atomic": 0.08343557249682601,
"volume": 2013.5296609415718,
"volume_molar": 7.217713715848346,
"formula_full": "Li24 Cu24 P24 O96",
"formula_reduced": "LiCuPO4",
"formula_anonymous": "ABCD4",
"energy": -1106.49436777,
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"energy_uncorrected": -1040.54236777,
"band_gap": 0.0,
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"total_magnetization": 24.3522823,
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"updated_at": "2021-11-28T01:35:29.700000Z",
"spacegroup": 169
}
]
}