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{
"count": 146323,
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{
"id": "mp-1099974",
"created_at": "2022-09-04T14:40:59.540940Z",
"structure_string": "Sr24 Ca8 Mn4 Fe28 O80\n1.0\n0.003857 -0.012578 11.137402\n11.462354 0.009337 0.003957\n-5.720334 15.575472 -5.588400\nSr Ca Mn Fe O\n24 8 4 28 80\ndirect\n0.306244 0.061609 0.609110 Sr\n0.306695 0.559268 0.608567 Sr\n0.807554 0.065460 0.609968 Sr\n0.808850 0.561912 0.610074 Sr\n0.195248 0.434223 0.388952 Sr\n0.197586 0.438387 0.891490 Sr\n0.195489 0.935738 0.388054 Sr\n0.695769 0.435102 0.388587 Sr\n0.699311 0.440805 0.892170 Sr\n0.695946 0.934870 0.389224 Sr\n0.699611 0.937754 0.894637 Sr\n0.055860 0.293781 0.109933 Sr\n0.058657 0.297773 0.610623 Sr\n0.056502 0.795507 0.609068 Sr\n0.557293 0.299190 0.609394 Sr\n0.554597 0.794039 0.109898 Sr\n0.556124 0.795399 0.607292 Sr\n0.445043 0.203083 0.387142 Sr\n0.447344 0.203669 0.892597 Sr\n0.444233 0.703042 0.386834 Sr\n0.448592 0.702250 0.893855 Sr\n0.944983 0.203654 0.387235 Sr\n0.948427 0.206166 0.892981 Sr\n0.945230 0.702333 0.387081 Sr\n0.302380 0.066217 0.104653 Ca\n0.301958 0.567080 0.104716 Ca\n0.801327 0.066491 0.105104 Ca\n0.801668 0.567988 0.105038 Ca\n0.200636 0.935078 0.898745 Ca\n0.054179 0.786821 0.104667 Ca\n0.553761 0.288084 0.105466 Ca\n0.953616 0.711791 0.897509 Ca\n0.111363 0.601707 0.753602 Mn\n0.614624 0.601125 0.751926 Mn\n0.365263 0.407299 0.752172 Mn\n0.358612 0.903156 0.753358 Mn\n0.008111 0.000581 0.004459 Fe\n0.003403 0.999356 0.498463 Fe\n0.006526 0.502742 0.003209 Fe\n0.003018 0.499987 0.499972 Fe\n0.505711 0.002874 0.004077 Fe\n0.503456 0.000750 0.499232 Fe\n0.506724 0.500496 0.004596 Fe\n0.503725 0.499847 0.499578 Fe\n0.257755 0.252147 0.004617 Fe\n0.253541 0.249270 0.500287 Fe\n0.254497 0.751490 0.002528 Fe\n0.252094 0.749705 0.499062 Fe\n0.756467 0.253669 0.005346 Fe\n0.754171 0.250130 0.499744 Fe\n0.757903 0.751626 0.003506 Fe\n0.753772 0.748780 0.499394 Fe\n0.102816 0.083597 0.243847 Fe\n0.111196 0.083994 0.754098 Fe\n0.104097 0.590817 0.246108 Fe\n0.603829 0.090490 0.246167 Fe\n0.611477 0.089121 0.751624 Fe\n0.603127 0.584178 0.244934 Fe\n0.356671 0.409419 0.245906 Fe\n0.350833 0.908078 0.244435 Fe\n0.851044 0.408117 0.244294 Fe\n0.862559 0.417854 0.753719 Fe\n0.857018 0.909625 0.246014 Fe\n0.862276 0.906200 0.752205 Fe\n0.122590 0.120917 0.490364 O\n0.126849 0.116545 0.988339 O\n0.122506 0.621454 0.490685 O\n0.121803 0.625100 0.991257 O\n0.624013 0.122162 0.491220 O\n0.626096 0.125479 0.994491 O\n0.623360 0.622509 0.491547 O\n0.628636 0.623333 0.995430 O\n0.138322 0.382464 0.014770 O\n0.129585 0.375758 0.504335 O\n0.136404 0.880453 0.015132 O\n0.130677 0.877750 0.506491 O\n0.637247 0.380371 0.017100 O\n0.631985 0.376854 0.507073 O\n0.638305 0.883796 0.014572 O\n0.631754 0.877645 0.507394 O\n0.373500 0.118905 0.490659 O\n0.374219 0.119803 0.992931 O\n0.372702 0.620445 0.490902 O\n0.374230 0.619176 0.995228 O\n0.873881 0.118983 0.491415 O\n0.874828 0.117751 0.992177 O\n0.872849 0.619209 0.489817 O\n0.878948 0.622499 0.992670 O\n0.388906 0.383452 0.018807 O\n0.379821 0.378059 0.503807 O\n0.382129 0.887753 0.014187 O\n0.381912 0.880144 0.506770 O\n0.883811 0.387592 0.014891 O\n0.880561 0.378146 0.505274 O\n0.888406 0.882286 0.014771 O\n0.881681 0.879923 0.507401 O\n0.091245 0.098380 0.138081 O\n0.086601 0.091507 0.643457 O\n0.089980 0.605163 0.139591 O\n0.071461 0.584783 0.635199 O\n0.588286 0.105226 0.139748 O\n0.582426 0.096225 0.640771 O\n0.591987 0.600237 0.140341 O\n0.573872 0.586195 0.634752 O\n0.442265 0.407392 0.357436 O\n0.443952 0.413824 0.869508 O\n0.438006 0.907586 0.356750 O\n0.442590 0.913719 0.867561 O\n0.937019 0.407056 0.355772 O\n0.945315 0.403166 0.862545 O\n0.941081 0.906759 0.357844 O\n0.946293 0.894296 0.861361 O\n0.334493 0.281898 0.140588 O\n0.325592 0.298691 0.634105 O\n0.333801 0.782343 0.140305 O\n0.320232 0.800851 0.637079 O\n0.836379 0.281472 0.140192 O\n0.837145 0.300598 0.641752 O\n0.838635 0.783851 0.141152 O\n0.831890 0.793338 0.639851 O\n0.187399 0.197814 0.354876 O\n0.195345 0.208772 0.860840 O\n0.186096 0.704009 0.358050 O\n0.194214 0.711820 0.868680 O\n0.686408 0.203296 0.357981 O\n0.692586 0.208079 0.861413 O\n0.687392 0.699227 0.356754 O\n0.695377 0.704111 0.867987 O\n0.426479 0.056201 0.238703 O\n0.442043 0.052580 0.751396 O\n0.426174 0.558632 0.239109 O\n0.443004 0.567147 0.752140 O\n0.926348 0.058962 0.239140 O\n0.937244 0.058267 0.752377 O\n0.926777 0.556350 0.238653 O\n0.932577 0.575610 0.759971 O\n0.185519 0.442449 0.247974 O\n0.191536 0.450169 0.752131 O\n0.174303 0.928826 0.240068 O\n0.181942 0.931120 0.759869 O\n0.674716 0.429106 0.240523 O\n0.692078 0.442925 0.750840 O\n0.685666 0.942264 0.247908 O\n0.689326 0.938206 0.751822 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Mn",
"Fe",
"O"
],
"chemical_system": "Ca-Fe-Mn-O-Sr",
"density": 4.582693192213389,
"density_atomic": 0.07242852661540246,
"volume": 1988.1669105964852,
"volume_molar": 8.314597909712756,
"formula_full": "Sr24 Ca8 Mn4 Fe28 O80",
"formula_reduced": "Sr6Ca2MnFe7O20",
"formula_anonymous": "AB2C6D7E20",
"energy": -1070.81511129,
"energy_per_atom": -7.436216050625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -946.01511129,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 155.7043326,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:13.871000Z",
"spacegroup": 1
},
{
"id": "mp-1076601",
"created_at": "2022-09-04T14:41:50.049235Z",
"structure_string": "Sr20 Ca12 Mn24 Fe8 O80\n1.0\n0.001209 -0.016945 11.043623\n11.134272 0.007488 0.001158\n-5.557359 15.972358 -5.546036\nSr Ca Mn Fe O\n20 12 24 8 80\ndirect\n0.308671 0.057011 0.609291 Sr\n0.308786 0.558120 0.609567 Sr\n0.808865 0.058185 0.609846 Sr\n0.810566 0.558292 0.611409 Sr\n0.196274 0.439740 0.386143 Sr\n0.200340 0.443563 0.893910 Sr\n0.697751 0.441101 0.386779 Sr\n0.698118 0.940945 0.386550 Sr\n0.700520 0.942461 0.893368 Sr\n0.060430 0.302292 0.610557 Sr\n0.059898 0.802434 0.610868 Sr\n0.559945 0.303520 0.610935 Sr\n0.560018 0.802152 0.610833 Sr\n0.447427 0.196991 0.386842 Sr\n0.452990 0.202050 0.893727 Sr\n0.447162 0.696431 0.386692 Sr\n0.450854 0.701668 0.894093 Sr\n0.946849 0.195060 0.385954 Sr\n0.948966 0.201152 0.893129 Sr\n0.947235 0.697281 0.386217 Sr\n0.303829 0.060906 0.104677 Ca\n0.303111 0.564614 0.104631 Ca\n0.803847 0.062006 0.103832 Ca\n0.804311 0.562631 0.103783 Ca\n0.199146 0.939179 0.392170 Ca\n0.202971 0.938843 0.898245 Ca\n0.704581 0.441178 0.898687 Ca\n0.053781 0.291465 0.105299 Ca\n0.056343 0.792733 0.106344 Ca\n0.555080 0.291224 0.104349 Ca\n0.555499 0.791941 0.104561 Ca\n0.954548 0.709307 0.899437 Ca\n0.002736 0.998958 0.497524 Mn\n0.002234 0.499496 0.498516 Mn\n0.503031 0.499434 0.498813 Mn\n0.257006 0.251124 0.003788 Mn\n0.251538 0.247626 0.496764 Mn\n0.251837 0.748718 0.497790 Mn\n0.752964 0.249946 0.498745 Mn\n0.753128 0.749074 0.499036 Mn\n0.105440 0.089367 0.243796 Mn\n0.115340 0.094862 0.756785 Mn\n0.104609 0.596729 0.242058 Mn\n0.111030 0.604281 0.756461 Mn\n0.603596 0.089986 0.242488 Mn\n0.614896 0.102687 0.752100 Mn\n0.604778 0.591541 0.242230 Mn\n0.617022 0.597079 0.756061 Mn\n0.352508 0.402360 0.240879 Mn\n0.365729 0.405769 0.754081 Mn\n0.352384 0.901857 0.246546 Mn\n0.361480 0.905979 0.755867 Mn\n0.855482 0.401595 0.242609 Mn\n0.861428 0.411082 0.758410 Mn\n0.857589 0.899361 0.241998 Mn\n0.868509 0.901104 0.754810 Mn\n0.008480 0.001015 0.003729 Fe\n0.006830 0.501764 0.002865 Fe\n0.506917 0.001779 0.004419 Fe\n0.502066 0.999569 0.497840 Fe\n0.507999 0.501739 0.004615 Fe\n0.256832 0.753502 0.004717 Fe\n0.758374 0.253516 0.005090 Fe\n0.758528 0.750937 0.003073 Fe\n0.125170 0.118477 0.491803 O\n0.130958 0.123010 0.994738 O\n0.125694 0.623865 0.494700 O\n0.124396 0.625724 0.993544 O\n0.626046 0.124917 0.496581 O\n0.627836 0.125147 0.997641 O\n0.624294 0.622976 0.495311 O\n0.629472 0.619854 0.993849 O\n0.138903 0.378859 0.015558 O\n0.129133 0.373612 0.501807 O\n0.136772 0.881045 0.013098 O\n0.128273 0.875782 0.498885 O\n0.636276 0.381036 0.014564 O\n0.627567 0.375285 0.500460 O\n0.636472 0.879775 0.015540 O\n0.628228 0.874618 0.500937 O\n0.370885 0.118875 0.491416 O\n0.372825 0.121049 0.994678 O\n0.375306 0.622024 0.495303 O\n0.378179 0.623176 0.998914 O\n0.876698 0.123078 0.496915 O\n0.879462 0.122029 0.996282 O\n0.874186 0.623672 0.495181 O\n0.875490 0.618884 0.989906 O\n0.385227 0.381231 0.014613 O\n0.379049 0.375889 0.501229 O\n0.385717 0.885234 0.015285 O\n0.375617 0.875421 0.499058 O\n0.885715 0.385333 0.014031 O\n0.877167 0.374774 0.500876 O\n0.888764 0.882352 0.014259 O\n0.878351 0.876892 0.500997 O\n0.088781 0.092633 0.135019 O\n0.082160 0.079321 0.643148 O\n0.083082 0.595333 0.132229 O\n0.071051 0.581361 0.641323 O\n0.580187 0.096000 0.133749 O\n0.571573 0.077772 0.633598 O\n0.583265 0.595421 0.133448 O\n0.580985 0.578026 0.641761 O\n0.429932 0.420647 0.354322 O\n0.444745 0.418818 0.869132 O\n0.436705 0.925031 0.362465 O\n0.444604 0.919705 0.870973 O\n0.931315 0.422617 0.356966 O\n0.946668 0.414002 0.869986 O\n0.934229 0.922526 0.356741 O\n0.950260 0.911465 0.870213 O\n0.329963 0.288104 0.131307 O\n0.326444 0.307186 0.640216 O\n0.325539 0.791616 0.136657 O\n0.322213 0.809704 0.641157 O\n0.835867 0.288369 0.134190 O\n0.826096 0.316397 0.643850 O\n0.836697 0.786143 0.133394 O\n0.826119 0.807493 0.639594 O\n0.180777 0.189059 0.356937 O\n0.194106 0.205334 0.871543 O\n0.181301 0.693031 0.356196 O\n0.196091 0.709600 0.870121 O\n0.680715 0.183242 0.356639 O\n0.691670 0.208780 0.868032 O\n0.681137 0.685141 0.356405 O\n0.697194 0.705139 0.868479 O\n0.426550 0.062037 0.238660 O\n0.439197 0.065206 0.753170 O\n0.427316 0.565005 0.237226 O\n0.442534 0.569718 0.753283 O\n0.927848 0.064583 0.237009 O\n0.940258 0.067622 0.753036 O\n0.928822 0.564712 0.237585 O\n0.938734 0.579279 0.762970 O\n0.177644 0.426458 0.238179 O\n0.192683 0.441735 0.754340 O\n0.176676 0.920065 0.246958 O\n0.186912 0.929171 0.761822 O\n0.677977 0.423339 0.237429 O\n0.687538 0.428705 0.761698 O\n0.680047 0.923253 0.237424 O\n0.694630 0.939892 0.754232 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Mn",
"Fe",
"O"
],
"chemical_system": "Ca-Fe-Mn-O-Sr",
"density": 4.464285741915933,
"density_atomic": 0.07334150670007232,
"volume": 1963.4175309335171,
"volume_molar": 8.2110949596759,
"formula_full": "Sr20 Ca12 Mn24 Fe8 O80",
"formula_reduced": "Sr5Ca3Mn6(FeO10)2",
"formula_anonymous": "A2B3C5D6E20",
"energy": -1100.52676908,
"energy_per_atom": -7.642547007499999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -987.48676908,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 135.6972568,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:26.993000Z",
"spacegroup": 1
},
{
"id": "mp-1076194",
"created_at": "2022-09-04T14:42:53.208713Z",
"structure_string": "La24 Sm8 Cr16 Fe16 O80\n1.0\n0.000140 -0.007049 11.185609\n11.558163 -0.010144 0.000074\n-5.793618 16.145184 -5.602967\nLa Sm Cr Fe O\n24 8 16 16 80\ndirect\n0.301744 0.062893 0.613225 La\n0.301541 0.564349 0.613960 La\n0.802036 0.065071 0.614177 La\n0.802485 0.564168 0.616425 La\n0.188093 0.434986 0.385888 La\n0.184679 0.438565 0.886397 La\n0.186260 0.934936 0.383598 La\n0.688066 0.436357 0.386793 La\n0.687973 0.935838 0.386178 La\n0.687768 0.936304 0.886722 La\n0.050473 0.300366 0.114445 La\n0.051887 0.299676 0.613627 La\n0.051795 0.800935 0.615143 La\n0.552008 0.299082 0.114228 La\n0.551686 0.301576 0.615279 La\n0.549324 0.800392 0.114448 La\n0.551820 0.800015 0.613959 La\n0.435911 0.198261 0.383845 La\n0.438591 0.200809 0.886275 La\n0.435885 0.699005 0.383623 La\n0.435420 0.698560 0.885870 La\n0.935564 0.198044 0.383340 La\n0.936566 0.198687 0.886118 La\n0.935947 0.698221 0.383681 La\n0.297413 0.063242 0.112626 Sm\n0.297399 0.563857 0.112883 Sm\n0.798164 0.063232 0.112163 Sm\n0.799588 0.564993 0.112343 Sm\n0.186625 0.936128 0.888949 Sm\n0.687956 0.436533 0.890043 Sm\n0.049186 0.796610 0.111493 Sm\n0.938315 0.702425 0.888122 Sm\n0.998768 0.000014 0.002168 Cr\n0.998917 0.999364 0.499546 Cr\n0.996803 0.501711 0.000194 Cr\n0.998838 0.500014 0.499777 Cr\n0.496952 0.000773 0.000443 Cr\n0.498555 0.000041 0.499278 Cr\n0.498085 0.501160 0.001423 Cr\n0.499048 0.500021 0.499914 Cr\n0.248547 0.250012 0.000507 Cr\n0.248378 0.249438 0.499242 Cr\n0.247329 0.752532 0.001894 Cr\n0.248356 0.749765 0.499275 Cr\n0.749101 0.251837 0.001796 Cr\n0.748427 0.250448 0.500042 Cr\n0.748889 0.750254 0.000493 Cr\n0.749027 0.750156 0.499864 Cr\n0.109239 0.101287 0.245853 Fe\n0.113718 0.105034 0.752462 Fe\n0.109940 0.605401 0.246669 Fe\n0.111258 0.608461 0.752437 Fe\n0.610371 0.103370 0.247530 Fe\n0.613521 0.107507 0.751469 Fe\n0.610472 0.603789 0.246753 Fe\n0.615445 0.604072 0.753706 Fe\n0.360877 0.392564 0.246856 Fe\n0.364827 0.395588 0.751503 Fe\n0.356918 0.893042 0.246618 Fe\n0.360368 0.895632 0.752135 Fe\n0.860648 0.393493 0.247490 Fe\n0.859681 0.397431 0.752994 Fe\n0.861558 0.892483 0.245736 Fe\n0.865654 0.893553 0.752762 Fe\n0.110658 0.116315 0.476518 O\n0.111940 0.113023 0.975609 O\n0.111027 0.616338 0.476582 O\n0.105351 0.620998 0.975619 O\n0.610671 0.117235 0.476677 O\n0.610911 0.118535 0.978966 O\n0.610922 0.617402 0.477460 O\n0.611740 0.613995 0.975247 O\n0.134459 0.385365 0.025088 O\n0.134106 0.383263 0.522240 O\n0.133598 0.884439 0.028094 O\n0.133744 0.882870 0.522001 O\n0.634729 0.385818 0.023541 O\n0.634742 0.384474 0.523513 O\n0.634847 0.884691 0.024828 O\n0.634513 0.883948 0.522191 O\n0.360808 0.110002 0.476288 O\n0.356658 0.106598 0.973027 O\n0.361746 0.610901 0.477216 O\n0.359886 0.611183 0.978754 O\n0.862233 0.111690 0.478549 O\n0.861178 0.110607 0.978987 O\n0.862008 0.611250 0.476922 O\n0.857371 0.608089 0.971987 O\n0.383977 0.394940 0.028285 O\n0.383593 0.388504 0.521258 O\n0.380059 0.896149 0.026012 O\n0.384116 0.888402 0.521376 O\n0.881166 0.396659 0.026244 O\n0.883758 0.389951 0.522442 O\n0.886158 0.893031 0.029498 O\n0.884261 0.889025 0.522243 O\n0.114703 0.122220 0.144052 O\n0.103074 0.117646 0.644825 O\n0.112489 0.622783 0.142750 O\n0.101780 0.618858 0.644363 O\n0.613982 0.118410 0.143989 O\n0.603130 0.119617 0.643813 O\n0.616755 0.621566 0.144164 O\n0.602848 0.619365 0.645528 O\n0.457211 0.380847 0.355055 O\n0.468906 0.382033 0.856562 O\n0.456937 0.881869 0.354523 O\n0.464557 0.878859 0.856854 O\n0.957863 0.380471 0.355038 O\n0.962383 0.378608 0.857534 O\n0.957680 0.879863 0.354582 O\n0.969398 0.878047 0.857890 O\n0.358260 0.267240 0.143203 O\n0.352465 0.274933 0.643314 O\n0.357451 0.767168 0.143172 O\n0.351178 0.776924 0.644134 O\n0.856814 0.268524 0.143558 O\n0.852622 0.279346 0.645451 O\n0.865950 0.767626 0.143079 O\n0.853368 0.774165 0.644164 O\n0.206514 0.220827 0.354145 O\n0.214083 0.229678 0.856732 O\n0.208495 0.724136 0.355001 O\n0.213026 0.729870 0.858270 O\n0.707656 0.223352 0.355711 O\n0.711579 0.228720 0.858125 O\n0.706735 0.723634 0.355338 O\n0.723708 0.728823 0.856219 O\n0.417808 0.066360 0.244458 O\n0.422951 0.068597 0.750069 O\n0.418017 0.567188 0.243602 O\n0.424306 0.569798 0.749690 O\n0.917190 0.067034 0.243624 O\n0.922824 0.068224 0.750078 O\n0.917975 0.566994 0.243241 O\n0.923226 0.574248 0.756591 O\n0.173276 0.432693 0.250617 O\n0.174231 0.433018 0.749781 O\n0.165831 0.924154 0.243317 O\n0.172530 0.930986 0.756973 O\n0.672796 0.431010 0.250591 O\n0.671806 0.430827 0.757188 O\n0.674842 0.930548 0.250585 O\n0.675175 0.932248 0.750505 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"La",
"Sm",
"Cr",
"Fe",
"O"
],
"chemical_system": "Cr-Fe-La-O-Sm",
"density": 6.003122352608558,
"density_atomic": 0.06902443481426986,
"volume": 2086.217734161439,
"volume_molar": 8.72465059106142,
"formula_full": "La24 Sm8 Cr16 Fe16 O80",
"formula_reduced": "La3SmCr2(FeO5)2",
"formula_anonymous": "AB2C2D3E10",
"energy": -1243.7813535,
"energy_per_atom": -8.637370510416666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1120.7413535,
"band_gap": 0.9252000000000002,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 127.6870247,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:54.443000Z",
"spacegroup": 1
},
{
"id": "mp-1247701",
"created_at": "2022-09-04T14:43:56.928041Z",
"structure_string": "Sr4 Ca28 Mn24 Cr8 O80\n1.0\n11.015245 -0.041137 -0.135507\n-0.052257 15.478677 -0.007979\n-0.131475 -0.000433 11.136750\nSr Ca Mn Cr O\n4 28 24 8 80\ndirect\n0.002661 0.114611 0.504166 Sr\n0.511933 0.376068 0.992923 Sr\n0.237112 0.388516 0.260163 Sr\n0.229464 0.121136 0.245766 Sr\n-0.000024 0.109317 0.006304 Ca\n0.006885 0.613079 0.505340 Ca\n0.004346 0.613230 0.007738 Ca\n0.544872 0.128150 0.486603 Ca\n0.547338 0.127465 0.986095 Ca\n0.541585 0.630344 0.482852 Ca\n0.542481 0.629408 0.983740 Ca\n0.515874 0.373316 0.495315 Ca\n0.518027 0.873580 0.991246 Ca\n0.519045 0.873321 0.491081 Ca\n0.960517 0.386541 0.003755 Ca\n0.956760 0.386611 0.503226 Ca\n0.958708 0.880629 0.001847 Ca\n0.957877 0.881447 0.500971 Ca\n0.227377 0.395645 0.759763 Ca\n0.227803 0.889887 0.272633 Ca\n0.227341 0.889876 0.770188 Ca\n0.755344 0.379528 0.254053 Ca\n0.750584 0.375506 0.751720 Ca\n0.755272 0.872472 0.256161 Ca\n0.753034 0.872829 0.753753 Ca\n0.226296 0.117118 0.747420 Ca\n0.229266 0.620330 0.245914 Ca\n0.227434 0.621352 0.747088 Ca\n0.776508 0.118009 0.252166 Ca\n0.781661 0.117868 0.754549 Ca\n0.782150 0.624338 0.253250 Ca\n0.781714 0.623786 0.753755 Ca\n0.994642 0.498354 0.254077 Mn\n0.992732 0.497798 0.752855 Mn\n0.506066 0.987785 0.236979 Mn\n0.505037 0.989269 0.739910 Mn\n0.508608 0.496076 0.238029 Mn\n0.502796 0.493359 0.734726 Mn\n0.243306 0.504461 0.017296 Mn\n0.245545 0.502894 0.520767 Mn\n0.747036 0.000496 0.998966 Mn\n0.744348 0.001128 0.499473 Mn\n0.747275 0.504429 0.996932 Mn\n0.742700 0.504096 0.497473 Mn\n0.272295 0.744782 0.962254 Mn\n0.274133 0.744075 0.462992 Mn\n0.758491 0.248314 0.002605 Mn\n0.752517 0.249043 0.503439 Mn\n0.756892 0.746592 0.001695 Mn\n0.756275 0.746190 0.502565 Mn\n0.995644 0.752067 0.259612 Mn\n0.994681 0.752108 0.759078 Mn\n0.513154 0.252797 0.256858 Mn\n0.511847 0.248409 0.752968 Mn\n0.512940 0.747170 0.250455 Mn\n0.512676 0.747207 0.751481 Mn\n0.995553 0.996842 0.252683 Cr\n0.996986 0.996534 0.754603 Cr\n0.240321 0.996337 0.017744 Cr\n0.242174 0.995804 0.523988 Cr\n0.267187 0.242594 0.948246 Cr\n0.269812 0.243894 0.467831 Cr\n0.984048 0.253345 0.267006 Cr\n0.991271 0.253528 0.767535 Cr\n0.588024 0.250722 0.099532 O\n0.591358 0.255179 0.596443 O\n0.587119 0.755820 0.092779 O\n0.586368 0.755430 0.593878 O\n0.396198 0.197694 0.369479 O\n0.396248 0.186175 0.860805 O\n0.399708 0.683451 0.350086 O\n0.399679 0.684523 0.852210 O\n0.901879 0.239097 0.412530 O\n0.920100 0.234862 0.919386 O\n0.904833 0.732942 0.416617 O\n0.905308 0.732698 0.916297 O\n0.152237 0.250338 0.341074 O\n0.169434 0.254604 0.805775 O\n0.161420 0.750059 0.314615 O\n0.160696 0.750732 0.813009 O\n0.657834 0.225126 0.357963 O\n0.661833 0.227689 0.856354 O\n0.659277 0.726441 0.355880 O\n0.659348 0.725648 0.855720 O\n0.857701 0.278100 0.145976 O\n0.862232 0.276095 0.645838 O\n0.856367 0.772143 0.148700 O\n0.855778 0.772390 0.648715 O\n0.358386 0.511183 0.155221 O\n0.346956 0.509040 0.667538 O\n0.352319 0.005399 0.162531 O\n0.347155 0.005193 0.673672 O\n0.851040 0.484209 0.138677 O\n0.844010 0.481985 0.638877 O\n0.848877 0.977872 0.140732 O\n0.848778 0.979828 0.641764 O\n0.147849 0.007958 0.369015 O\n0.148476 0.009518 0.865323 O\n0.159489 0.512062 0.371496 O\n0.156883 0.512016 0.869453 O\n0.627493 0.025779 0.352613 O\n0.632316 0.025353 0.852246 O\n0.632500 0.530094 0.348147 O\n0.626071 0.525926 0.847768 O\n0.879421 0.011745 0.389318 O\n0.885552 0.014254 0.894527 O\n0.886644 0.518509 0.392920 O\n0.886966 0.520397 0.890957 O\n0.097771 0.476640 0.119463 O\n0.095971 0.473001 0.618913 O\n0.101247 0.972931 0.111886 O\n0.102178 0.968265 0.614417 O\n0.601822 0.499363 0.093421 O\n0.589306 0.496696 0.584802 O\n0.597906 0.993874 0.089318 O\n0.594301 0.995029 0.589664 O\n0.995094 0.378642 0.296695 O\n0.998780 0.378475 0.799587 O\n-0.000607 0.873430 0.293551 O\n0.997143 0.873193 0.796103 O\n0.477623 0.378997 0.288737 O\n0.472387 0.374165 0.775658 O\n0.479626 0.870972 0.284374 O\n0.483064 0.871044 0.784482 O\n0.995607 0.128233 0.218967 O\n0.001918 0.127275 0.725683 O\n0.000770 0.627474 0.218888 O\n0.000027 0.627383 0.715637 O\n0.220888 0.137810 0.026814 O\n0.235709 0.133324 0.541147 O\n0.221082 0.633577 0.039428 O\n0.224739 0.632391 0.540669 O\n0.755881 0.122453 0.039513 O\n0.753200 0.124302 0.541143 O\n0.751340 0.626625 0.041639 O\n0.748244 0.625635 0.543572 O\n0.294237 0.366544 0.505081 O\n0.279701 0.363216 0.997411 O\n0.299977 0.876478 0.485688 O\n0.297430 0.877154 0.982365 O\n0.736403 0.379090 0.463827 O\n0.744241 0.379649 0.962405 O\n0.740110 0.873058 0.466110 O\n0.741447 0.873713 0.963307 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Mn",
"Cr",
"O"
],
"chemical_system": "Ca-Cr-Mn-O-Sr",
"density": 3.924612144844654,
"density_atomic": 0.07584808057022317,
"volume": 1898.5318931924594,
"volume_molar": 7.939740484829358,
"formula_full": "Sr4 Ca28 Mn24 Cr8 O80",
"formula_reduced": "SrCa7Mn6Cr2O20",
"formula_anonymous": "AB2C6D7E20",
"energy": -1121.39886484,
"energy_per_atom": -7.787492116944445,
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"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -1010.41486484,
"band_gap": 0.3769999999999998,
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"is_magnetic": true,
"total_magnetization": 119.9999158,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:10.770000Z",
"spacegroup": 1
},
{
"id": "mp-1076893",
"created_at": "2022-09-04T14:40:55.561214Z",
"structure_string": "Ba8 Sr24 Co20 Cu12 O80\n1.0\n-0.030156 0.011933 11.124812\n11.165359 -0.008093 -0.031495\n-5.579858 16.145700 -5.530980\nBa Sr Co Cu O\n8 24 20 12 80\ndirect\n0.308565 0.061298 0.117376 Ba\n0.310497 0.560819 0.117957 Ba\n0.807685 0.055822 0.119155 Ba\n0.807207 0.557927 0.115587 Ba\n0.187733 0.940485 0.875253 Ba\n0.051970 0.801135 0.113852 Ba\n0.557488 0.309127 0.115672 Ba\n0.931657 0.683615 0.874819 Ba\n0.304230 0.058246 0.614695 Sr\n0.309319 0.560456 0.611709 Sr\n0.804593 0.057838 0.610433 Sr\n0.803864 0.557144 0.609787 Sr\n0.196538 0.441593 0.391927 Sr\n0.193053 0.440460 0.884578 Sr\n0.198758 0.938837 0.393197 Sr\n0.695557 0.442061 0.390527 Sr\n0.695093 0.436461 0.884513 Sr\n0.690746 0.943107 0.390090 Sr\n0.688371 0.939328 0.884682 Sr\n0.061598 0.301544 0.110879 Sr\n0.052617 0.304413 0.613339 Sr\n0.054927 0.803444 0.610431 Sr\n0.562212 0.305323 0.613191 Sr\n0.558577 0.810316 0.112760 Sr\n0.557403 0.802946 0.611140 Sr\n0.445971 0.200212 0.391846 Sr\n0.444026 0.196196 0.884591 Sr\n0.449273 0.701694 0.393008 Sr\n0.442961 0.698425 0.884064 Sr\n0.946988 0.196174 0.391860 Sr\n0.945203 0.191597 0.884236 Sr\n0.941830 0.702140 0.394499 Sr\n0.991529 0.994611 0.983859 Co\n0.996107 0.000963 0.499504 Co\n0.994413 0.487868 0.984925 Co\n0.003094 0.504264 0.506487 Co\n0.494022 0.996350 0.989703 Co\n0.503151 0.000525 0.502565 Co\n0.495423 0.492661 0.982165 Co\n0.503445 0.497796 0.497335 Co\n0.244678 0.245989 0.991725 Co\n0.257233 0.254697 0.508972 Co\n0.247395 0.746846 0.993028 Co\n0.255919 0.753286 0.504427 Co\n0.747107 0.242126 0.988877 Co\n0.750840 0.249253 0.498455 Co\n0.738815 0.742825 0.987750 Co\n0.755336 0.754335 0.508368 Co\n0.119503 0.093692 0.258505 Co\n0.115464 0.593442 0.256727 Co\n0.620286 0.604290 0.259984 Co\n0.871773 0.407382 0.256007 Co\n0.112845 0.103972 0.744823 Cu\n0.117764 0.594538 0.747111 Cu\n0.619260 0.100702 0.256543 Cu\n0.614848 0.098845 0.747647 Cu\n0.609570 0.597495 0.747586 Cu\n0.360930 0.405147 0.255094 Cu\n0.363994 0.401283 0.747475 Cu\n0.367871 0.902651 0.254056 Cu\n0.367730 0.899646 0.745908 Cu\n0.863620 0.391499 0.745501 Cu\n0.861675 0.893530 0.257593 Cu\n0.856950 0.904853 0.744746 Cu\n0.117182 0.115464 0.497227 O\n0.116650 0.120642 0.991677 O\n0.116486 0.614179 0.496222 O\n0.112840 0.611952 0.991953 O\n0.614971 0.118814 0.496836 O\n0.615266 0.113677 0.992154 O\n0.621253 0.621944 0.498418 O\n0.615560 0.623773 0.992600 O\n0.131738 0.367477 0.997288 O\n0.138839 0.368567 0.507881 O\n0.117330 0.872448 0.997336 O\n0.136134 0.865546 0.505395 O\n0.628961 0.370805 0.995558 O\n0.636229 0.371720 0.505218 O\n0.621855 0.868928 0.999279 O\n0.633967 0.871347 0.505875 O\n0.363962 0.132721 0.496440 O\n0.367284 0.132225 0.990569 O\n0.365947 0.632209 0.496201 O\n0.366451 0.635029 0.993019 O\n0.866032 0.127766 0.496526 O\n0.874398 0.111130 0.993673 O\n0.866335 0.625321 0.494788 O\n0.861023 0.616269 0.989901 O\n0.382561 0.390758 0.997315 O\n0.388531 0.389156 0.509033 O\n0.378933 0.885187 0.997270 O\n0.384893 0.890031 0.508812 O\n0.887678 0.373997 0.997632 O\n0.888543 0.384678 0.506310 O\n0.861287 0.864361 0.996805 O\n0.882868 0.882729 0.509071 O\n0.086054 0.106676 0.157624 O\n0.069776 0.087820 0.633559 O\n0.079614 0.585787 0.150500 O\n0.079278 0.589569 0.637404 O\n0.573529 0.080040 0.144139 O\n0.575120 0.086980 0.636914 O\n0.581656 0.605817 0.156648 O\n0.579065 0.586559 0.638317 O\n0.440760 0.417130 0.369050 O\n0.440839 0.418241 0.859541 O\n0.436737 0.913555 0.365953 O\n0.437810 0.915004 0.857833 O\n0.944518 0.397670 0.358518 O\n0.939102 0.407632 0.858211 O\n0.938241 0.914651 0.369708 O\n0.923657 0.919478 0.858575 O\n0.319282 0.311573 0.139747 O\n0.327690 0.299536 0.637640 O\n0.327522 0.813870 0.138843 O\n0.329082 0.798730 0.635463 O\n0.840107 0.312983 0.148407 O\n0.818294 0.296197 0.634129 O\n0.818115 0.811722 0.145029 O\n0.822354 0.798620 0.632815 O\n0.197817 0.208653 0.358180 O\n0.186841 0.197654 0.857826 O\n0.197826 0.702290 0.360219 O\n0.187273 0.687965 0.860217 O\n0.695701 0.200978 0.367650 O\n0.690005 0.192619 0.859419 O\n0.692067 0.706440 0.365479 O\n0.671036 0.694340 0.860463 O\n0.463259 0.052163 0.262626 O\n0.454025 0.055697 0.748922 O\n0.462786 0.552481 0.262560 O\n0.446242 0.554572 0.746619 O\n0.968046 0.047316 0.262647 O\n0.952970 0.051092 0.746964 O\n0.951938 0.565456 0.263332 O\n0.956721 0.527102 0.735728 O\n0.192383 0.441852 0.254126 O\n0.202423 0.441473 0.747678 O\n0.204347 0.954827 0.259160 O\n0.208280 0.960357 0.735310 O\n0.706316 0.454463 0.259730 O\n0.706527 0.454167 0.750106 O\n0.702409 0.947234 0.254019 O\n0.695481 0.944571 0.747072 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"Ba",
"Sr",
"Co",
"Cu",
"O"
],
"chemical_system": "Ba-Co-Cu-O-Sr",
"density": 5.317339755878026,
"density_atomic": 0.07179473711084099,
"volume": 2005.7180483533805,
"volume_molar": 8.387997508372601,
"formula_full": "Ba8 Sr24 Co20 Cu12 O80",
"formula_reduced": "Ba2Sr6Co5Cu3O20",
"formula_anonymous": "A2B3C5D6E20",
"energy": -932.05337326,
"energy_per_atom": -6.472592869861111,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -844.33337326,
"band_gap": 0.0026999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 32.0533853,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:56.974000Z",
"spacegroup": 1
},
{
"id": "mp-704755",
"created_at": "2022-09-04T14:43:10.245400Z",
"structure_string": "Fe12 P4 W4 C60 Br4 O60\n1.0\n28.677058 0.000000 0.000000\n0.000000 9.225003 0.000000\n0.000000 9.097472 9.348294\nFe P W C Br O\n12 4 4 60 4 60\ndirect\n0.542293 0.025524 0.793114 Fe\n0.930074 0.838395 0.220059 Fe\n0.188091 0.979336 0.709802 Fe\n0.811909 0.020664 0.290198 Fe\n0.688091 0.020664 0.790198 Fe\n0.957707 0.025524 0.293114 Fe\n0.311909 0.979336 0.209802 Fe\n0.042293 0.974476 0.706886 Fe\n0.069926 0.161605 0.779941 Fe\n0.457707 0.974476 0.206886 Fe\n0.569926 0.838395 0.720059 Fe\n0.430074 0.161605 0.279941 Fe\n0.614454 0.055452 0.705868 P\n0.885546 0.055452 0.205868 P\n0.114454 0.944548 0.794132 P\n0.385546 0.944548 0.294132 P\n0.159848 0.610321 0.011427 W\n0.340152 0.610321 0.511427 W\n0.840152 0.389679 0.988573 W\n0.659848 0.389679 0.488573 W\n0.404833 0.485575 0.536404 C\n0.517922 0.681181 0.789794 C\n0.592493 0.827813 0.595927 C\n0.092493 0.172187 0.904073 C\n0.395266 0.367773 0.132573 C\n0.747480 0.099308 0.780934 C\n0.962172 0.248153 0.262081 C\n0.169468 0.324372 0.209405 C\n0.537828 0.248153 0.762081 C\n0.433185 0.136772 0.031463 C\n0.811441 0.511632 0.061132 C\n0.983659 0.075775 0.639049 C\n0.669468 0.675628 0.290595 C\n0.867117 0.307086 0.886286 C\n0.687546 0.775318 0.968610 C\n0.095167 0.485575 0.036404 C\n0.688559 0.511632 0.561132 C\n0.812454 0.775318 0.468610 C\n0.330532 0.324372 0.709405 C\n0.604734 0.632227 0.867427 C\n0.312454 0.224682 0.031390 C\n0.161373 0.857637 0.657269 C\n0.104734 0.367773 0.632573 C\n0.017922 0.318819 0.710206 C\n0.202261 0.082766 0.785244 C\n0.226082 0.669653 0.040458 C\n0.407507 0.172187 0.404073 C\n0.904833 0.514425 0.963596 C\n0.016341 0.924225 0.360951 C\n0.907507 0.827813 0.095927 C\n0.311441 0.488368 0.438868 C\n0.037828 0.751847 0.737919 C\n0.247480 0.900692 0.719066 C\n0.895266 0.632227 0.367427 C\n0.726082 0.330347 0.459542 C\n0.752520 0.099308 0.280934 C\n0.702261 0.917234 0.714756 C\n0.462172 0.751847 0.237919 C\n0.982078 0.681181 0.289794 C\n0.187546 0.224682 0.531390 C\n0.933185 0.863228 0.468537 C\n0.516341 0.075775 0.139049 C\n0.482078 0.318819 0.210206 C\n0.566815 0.863228 0.968537 C\n0.132883 0.692914 0.113714 C\n0.483659 0.924225 0.860951 C\n0.773918 0.330347 0.959542 C\n0.252520 0.900692 0.219066 C\n0.273918 0.669653 0.540458 C\n0.838627 0.142363 0.342731 C\n0.661373 0.142363 0.842731 C\n0.595167 0.514425 0.463596 C\n0.367117 0.692914 0.613714 C\n0.797739 0.917234 0.214756 C\n0.188559 0.488368 0.938868 C\n0.338627 0.857637 0.157269 C\n0.066815 0.136772 0.531463 C\n0.297739 0.082766 0.285244 C\n0.830532 0.675628 0.790595 C\n0.632883 0.307086 0.386286 C\n0.980347 0.138783 0.063611 Br\n0.519653 0.138783 0.563611 Br\n0.480347 0.861217 0.436389 Br\n0.019653 0.861217 0.936389 Br\n0.737179 0.311641 0.932552 O\n0.464360 0.614333 0.251036 O\n0.143803 0.785705 0.622137 O\n0.856197 0.214295 0.377863 O\n0.964360 0.385667 0.248964 O\n0.946273 0.135081 0.595780 O\n0.295476 0.405273 0.409715 O\n0.439384 0.398649 0.567206 O\n0.704524 0.594727 0.590285 O\n0.372631 0.501587 0.038492 O\n0.035640 0.614333 0.751036 O\n0.204524 0.405273 0.909715 O\n0.188641 0.383751 0.416625 O\n0.175632 0.158717 0.317494 O\n0.795476 0.594727 0.090285 O\n0.127369 0.501587 0.538492 O\n0.288815 0.155414 0.327534 O\n0.560616 0.601351 0.432794 O\n0.762821 0.311641 0.432552 O\n0.311359 0.383751 0.916625 O\n0.484782 0.581803 0.835935 O\n0.785176 0.146464 0.777089 O\n0.015218 0.581803 0.335935 O\n0.984782 0.418197 0.664065 O\n0.119076 0.728519 0.177336 O\n0.811359 0.616249 0.583375 O\n0.515218 0.418197 0.164065 O\n0.711185 0.844586 0.672466 O\n0.643803 0.214295 0.877863 O\n0.060616 0.398649 0.067206 O\n0.417238 0.239921 0.917798 O\n0.237179 0.688359 0.567448 O\n0.392573 0.188483 0.477898 O\n0.285176 0.853536 0.722911 O\n0.917238 0.760079 0.582202 O\n0.553727 0.135081 0.095780 O\n0.082762 0.239921 0.417798 O\n0.675632 0.841283 0.182506 O\n0.053727 0.864919 0.404220 O\n0.324368 0.158717 0.817494 O\n0.582762 0.760079 0.082202 O\n0.688641 0.616249 0.083375 O\n0.214824 0.853536 0.222911 O\n0.535640 0.385667 0.748964 O\n0.714824 0.146464 0.277089 O\n0.607427 0.811517 0.522102 O\n0.380924 0.728519 0.677336 O\n0.356197 0.785705 0.122137 O\n0.619076 0.271481 0.322664 O\n0.446273 0.864919 0.904220 O\n0.824368 0.841283 0.682506 O\n0.627369 0.498413 0.961508 O\n0.939384 0.601351 0.932794 O\n0.788815 0.844586 0.172466 O\n0.892573 0.811517 0.022102 O\n0.872631 0.498413 0.461508 O\n0.262821 0.688359 0.067448 O\n0.211185 0.155414 0.827534 O\n0.880924 0.271481 0.822664 O\n0.107427 0.188483 0.977898 O\n",
"nsites": 144,
"nelements": 6,
"elements": [
"Fe",
"P",
"W",
"C",
"Br",
"O"
],
"chemical_system": "Br-C-Fe-O-P-W",
"density": 2.369971987508381,
"density_atomic": 0.05822761730889361,
"volume": 2473.053280474962,
"volume_molar": 10.342413168055542,
"formula_full": "Fe12 P4 W4 C60 Br4 O60",
"formula_reduced": "Fe3PWC15BrO15",
"formula_anonymous": "ABCD3E15F15",
"energy": -1121.31237194,
"energy_per_atom": -7.786891471805556,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1033.13237194,
"band_gap": 2.4331,
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"is_magnetic": false,
"total_magnetization": 0.2821738,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:05.955000Z",
"spacegroup": 14
},
{
"id": "mp-1247684",
"created_at": "2022-09-04T14:48:20.926464Z",
"structure_string": "Ca32 Mn28 Cr4 O80\n1.0\n10.971480 -0.039200 -0.182301\n-0.049862 15.365215 0.016990\n-0.177816 0.017731 11.148563\nCa Mn Cr O\n32 28 4 80\ndirect\n0.000327 0.107180 0.513814 Ca\n0.999293 0.113042 0.009872 Ca\n0.007237 0.612391 0.507935 Ca\n0.003628 0.611312 0.009742 Ca\n0.543402 0.128876 0.481492 Ca\n0.546454 0.128062 0.984444 Ca\n0.542150 0.629014 0.480561 Ca\n0.542814 0.628878 0.980322 Ca\n0.517033 0.373710 0.992187 Ca\n0.515072 0.373011 0.489219 Ca\n0.519859 0.873794 0.986736 Ca\n0.519001 0.875603 0.487094 Ca\n0.960340 0.384950 0.006086 Ca\n0.959622 0.386353 0.508884 Ca\n0.958032 0.880931 0.008359 Ca\n0.959771 0.882191 0.503934 Ca\n0.232466 0.396302 0.270935 Ca\n0.234790 0.395605 0.767249 Ca\n0.233517 0.892579 0.270872 Ca\n0.234602 0.893728 0.771057 Ca\n0.749665 0.376794 0.254673 Ca\n0.751427 0.373893 0.756692 Ca\n0.753182 0.873654 0.256391 Ca\n0.752224 0.873686 0.755470 Ca\n0.225807 0.120261 0.245082 Ca\n0.222874 0.118235 0.740819 Ca\n0.226409 0.619713 0.245818 Ca\n0.226305 0.620334 0.748094 Ca\n0.780261 0.117454 0.254021 Ca\n0.780739 0.122128 0.753833 Ca\n0.781890 0.624788 0.252324 Ca\n0.782441 0.623691 0.754585 Ca\n0.995060 0.995231 0.758490 Mn\n0.993098 0.496726 0.257703 Mn\n0.994356 0.496737 0.755958 Mn\n0.502373 0.991195 0.234119 Mn\n0.504718 0.991151 0.735327 Mn\n0.504679 0.492218 0.236629 Mn\n0.504827 0.491343 0.735273 Mn\n0.243416 0.000921 0.518448 Mn\n0.244238 0.500115 0.021922 Mn\n0.246463 0.502505 0.521279 Mn\n0.745836 0.001890 0.998738 Mn\n0.745858 0.002359 0.499384 Mn\n0.743750 0.502360 0.998032 Mn\n0.743715 0.502930 0.498026 Mn\n0.270126 0.245082 0.455720 Mn\n0.274736 0.745043 0.960990 Mn\n0.275716 0.744309 0.460174 Mn\n0.757499 0.248267 0.004036 Mn\n0.756283 0.248876 0.503190 Mn\n0.756613 0.746709 0.001925 Mn\n0.756670 0.746798 0.502953 Mn\n0.995795 0.254137 0.763309 Mn\n0.996613 0.753121 0.262206 Mn\n0.996449 0.753379 0.761198 Mn\n0.512515 0.247092 0.249689 Mn\n0.504061 0.248091 0.754217 Mn\n0.510995 0.747065 0.247974 Mn\n0.510649 0.746979 0.747427 Mn\n0.996699 0.997833 0.255948 Cr\n0.239273 0.999186 0.021692 Cr\n0.269526 0.240882 0.952926 Cr\n0.992850 0.253038 0.270781 Cr\n0.591813 0.255748 0.093538 O\n0.572491 0.253891 0.596242 O\n0.586956 0.754880 0.090912 O\n0.585725 0.755874 0.591337 O\n0.397569 0.182685 0.349325 O\n0.391929 0.180530 0.861185 O\n0.399664 0.680666 0.348190 O\n0.400166 0.682943 0.848812 O\n0.925210 0.231821 0.412350 O\n0.908040 0.235790 0.919755 O\n0.906690 0.733130 0.419107 O\n0.908102 0.733082 0.919010 O\n0.160726 0.256258 0.293679 O\n0.171019 0.254301 0.809482 O\n0.164969 0.752447 0.309939 O\n0.164469 0.754172 0.809111 O\n0.663400 0.227098 0.353690 O\n0.657117 0.228000 0.854633 O\n0.659027 0.727564 0.354950 O\n0.659262 0.727450 0.853050 O\n0.868857 0.276171 0.153308 O\n0.860274 0.275009 0.648633 O\n0.855391 0.771723 0.150948 O\n0.856286 0.773060 0.650820 O\n0.346855 0.505419 0.168702 O\n0.347788 0.508434 0.669362 O\n0.345567 0.010403 0.167721 O\n0.347250 0.009725 0.664644 O\n0.847027 0.482034 0.140241 O\n0.846201 0.481171 0.640683 O\n0.849068 0.979844 0.144109 O\n0.854635 0.982244 0.648351 O\n0.150718 0.010679 0.367984 O\n0.150636 0.012598 0.866945 O\n0.154347 0.512947 0.374557 O\n0.155551 0.509024 0.873416 O\n0.627346 0.024010 0.345587 O\n0.631470 0.024295 0.850163 O\n0.632147 0.526435 0.346063 O\n0.631216 0.525279 0.845197 O\n0.885929 0.015637 0.395339 O\n0.887011 0.016687 0.895337 O\n0.885362 0.519597 0.394891 O\n0.887061 0.516790 0.893199 O\n0.097409 0.471472 0.124552 O\n0.098608 0.473073 0.623815 O\n0.101540 0.970566 0.114882 O\n0.097662 0.973292 0.623327 O\n0.590456 0.495886 0.085840 O\n0.589547 0.495228 0.585000 O\n0.592994 0.995647 0.086452 O\n0.595403 0.995633 0.588161 O\n0.993041 0.377688 0.306929 O\n0.997229 0.375449 0.799683 O\n0.996766 0.874124 0.298640 O\n0.994608 0.875872 0.801575 O\n0.479694 0.373388 0.283217 O\n0.469386 0.375096 0.789488 O\n0.474559 0.872874 0.282129 O\n0.474967 0.871845 0.780391 O\n-0.000021 0.127917 0.219477 O\n0.000219 0.128544 0.723429 O\n0.000775 0.627180 0.219976 O\n0.001295 0.627776 0.719673 O\n0.219638 0.138366 0.036086 O\n0.216840 0.133410 0.534838 O\n0.223689 0.631917 0.038534 O\n0.224476 0.633234 0.541555 O\n0.755049 0.125910 0.041501 O\n0.754452 0.125747 0.541668 O\n0.750462 0.624424 0.040489 O\n0.748816 0.625058 0.543862 O\n0.296862 0.376585 0.487141 O\n0.292876 0.363564 0.994368 O\n0.298863 0.878569 0.485016 O\n0.300910 0.878746 0.985300 O\n0.740096 0.377558 0.463831 O\n0.740422 0.376534 0.966084 O\n0.742533 0.874462 0.466529 O\n0.742409 0.873578 0.965263 O\n",
"nsites": 144,
"nelements": 4,
"elements": [
"Ca",
"Mn",
"Cr",
"O"
],
"chemical_system": "Ca-Cr-Mn-O",
"density": 3.8079673493078463,
"density_atomic": 0.07664089888524399,
"volume": 1878.8923681024958,
"volume_molar": 7.857607162224282,
"formula_full": "Ca32 Mn28 Cr4 O80",
"formula_reduced": "Ca8Mn7CrO20",
"formula_anonymous": "AB7C8D20",
"energy": -1121.01979586,
"energy_per_atom": -7.784859693472222,
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"is_stable": null,
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"energy_uncorrected": -1011.35979586,
"band_gap": 0.2505999999999999,
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"total_magnetization": 123.9999796,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:26.488000Z",
"spacegroup": 1
},
{
"id": "mp-560666",
"created_at": "2022-09-04T14:40:08.147654Z",
"structure_string": "K32 Nb16 Se88 O8\n1.0\n14.132398 0.000000 0.000000\n0.000000 16.395898 0.000000\n0.000000 0.000000 18.982246\nK Nb Se O\n32 16 88 8\ndirect\n0.234706 0.907293 0.803974 K\n0.977607 0.374448 0.404479 K\n0.747384 0.675105 0.547486 K\n0.252616 0.324895 0.452514 K\n0.765294 0.592707 0.303974 K\n0.522393 0.874448 0.595521 K\n0.022393 0.125552 0.904479 K\n0.747384 0.175105 0.952514 K\n0.765294 0.092707 0.196026 K\n0.022393 0.625552 0.595521 K\n0.265294 0.907293 0.303974 K\n0.095690 0.084305 0.622667 K\n0.595690 0.415695 0.622667 K\n0.404310 0.084305 0.122667 K\n0.522393 0.374448 0.904479 K\n0.752616 0.175105 0.452514 K\n0.752616 0.675105 0.047486 K\n0.265294 0.407293 0.196026 K\n0.252616 0.824895 0.047486 K\n0.904310 0.415695 0.122667 K\n0.247384 0.824895 0.547486 K\n0.477607 0.125552 0.404479 K\n0.904310 0.915695 0.377333 K\n0.977607 0.874448 0.095521 K\n0.734706 0.092707 0.696026 K\n0.477607 0.625552 0.095521 K\n0.095690 0.584305 0.877333 K\n0.247384 0.324895 0.952514 K\n0.734706 0.592707 0.803974 K\n0.595690 0.915695 0.877333 K\n0.404310 0.584305 0.377333 K\n0.234706 0.407293 0.696026 K\n0.106874 0.172298 0.324263 Nb\n0.106874 0.672298 0.175737 Nb\n0.606874 0.327702 0.324263 Nb\n0.075003 0.623104 0.370750 Nb\n0.424997 0.123104 0.629250 Nb\n0.893126 0.827702 0.675737 Nb\n0.575003 0.376896 0.129250 Nb\n0.606874 0.827702 0.175737 Nb\n0.075003 0.123104 0.129250 Nb\n0.893126 0.327702 0.824263 Nb\n0.393126 0.672298 0.675737 Nb\n0.575003 0.876896 0.370750 Nb\n0.393126 0.172298 0.824263 Nb\n0.424997 0.623104 0.870750 Nb\n0.924997 0.376896 0.629250 Nb\n0.924997 0.876896 0.870750 Nb\n0.775425 0.803722 0.780945 Se\n0.767873 0.974155 0.523593 Se\n0.075009 0.362491 0.827169 Se\n0.224575 0.696278 0.280945 Se\n0.668317 0.012054 0.354521 Se\n0.776870 0.887681 0.182751 Se\n0.724575 0.303722 0.219055 Se\n0.199377 0.150449 0.028988 Se\n0.403965 0.780653 0.885818 Se\n0.447337 0.521881 0.764480 Se\n0.924991 0.137509 0.327169 Se\n0.918972 0.429833 0.933699 Se\n0.831683 0.012054 0.854521 Se\n0.947337 0.478119 0.735520 Se\n0.066730 0.404824 0.564195 Se\n0.581028 0.929833 0.066301 Se\n0.199377 0.650449 0.471012 Se\n0.232127 0.525845 0.023593 Se\n0.403965 0.280653 0.614182 Se\n0.276870 0.112319 0.317249 Se\n0.418972 0.070167 0.933699 Se\n0.489712 0.776517 0.277654 Se\n0.331683 0.487946 0.854521 Se\n0.918972 0.929833 0.566301 Se\n0.732127 0.474155 0.476407 Se\n0.933270 0.595176 0.435805 Se\n0.267873 0.025845 0.976407 Se\n0.433270 0.904824 0.435805 Se\n0.275425 0.696278 0.780945 Se\n0.052663 0.521881 0.264480 Se\n0.552663 0.478119 0.235520 Se\n0.300623 0.650449 0.971012 Se\n0.267873 0.525845 0.523593 Se\n0.081028 0.070167 0.433699 Se\n0.075009 0.862491 0.672831 Se\n0.723130 0.387681 0.817249 Se\n0.223130 0.112319 0.817249 Se\n0.489712 0.276517 0.222346 Se\n0.331683 0.987946 0.645479 Se\n0.903965 0.719347 0.885818 Se\n0.010288 0.776517 0.777654 Se\n0.010288 0.276517 0.722346 Se\n0.767873 0.474155 0.976407 Se\n0.224575 0.196278 0.219055 Se\n0.596035 0.719347 0.385818 Se\n0.724575 0.803722 0.280945 Se\n0.418972 0.570167 0.566301 Se\n0.732127 0.974155 0.023593 Se\n0.096035 0.280653 0.114182 Se\n0.275425 0.196278 0.719055 Se\n0.699377 0.349551 0.028988 Se\n0.447337 0.021881 0.735520 Se\n0.989712 0.723483 0.277654 Se\n0.300623 0.150449 0.528988 Se\n0.510288 0.223483 0.722346 Se\n0.566730 0.595176 0.935805 Se\n0.552663 0.978119 0.264480 Se\n0.510288 0.723483 0.777654 Se\n0.775425 0.303722 0.719055 Se\n0.699377 0.849551 0.471012 Se\n0.052663 0.021881 0.235520 Se\n0.276870 0.612319 0.182751 Se\n0.232127 0.025845 0.476407 Se\n0.223130 0.612319 0.682751 Se\n0.933270 0.095176 0.064195 Se\n0.831683 0.512054 0.645479 Se\n0.168317 0.987946 0.145479 Se\n0.776870 0.387681 0.317249 Se\n0.581028 0.429833 0.433699 Se\n0.066730 0.904824 0.935805 Se\n0.424991 0.862491 0.172831 Se\n0.723130 0.887681 0.682751 Se\n0.424991 0.362491 0.327169 Se\n0.575009 0.137509 0.827169 Se\n0.566730 0.095176 0.564195 Se\n0.575009 0.637509 0.672831 Se\n0.800623 0.349551 0.528988 Se\n0.989712 0.223483 0.222346 Se\n0.081028 0.570167 0.066301 Se\n0.924991 0.637509 0.172831 Se\n0.596035 0.219347 0.114182 Se\n0.668317 0.512054 0.145479 Se\n0.433270 0.404824 0.064195 Se\n0.903965 0.219347 0.614182 Se\n0.096035 0.780653 0.385818 Se\n0.800623 0.849551 0.971012 Se\n0.947337 0.978119 0.764480 Se\n0.168317 0.487946 0.354521 Se\n0.616111 0.735470 0.126594 O\n0.383889 0.264530 0.873406 O\n0.116111 0.764530 0.126594 O\n0.116111 0.264530 0.373406 O\n0.883889 0.735470 0.626594 O\n0.383889 0.764530 0.626594 O\n0.616111 0.235470 0.373406 O\n0.883889 0.235470 0.873406 O\n",
"nsites": 144,
"nelements": 4,
"elements": [
"K",
"Nb",
"Se",
"O"
],
"chemical_system": "K-Nb-O-Se",
"density": 3.7051169771502384,
"density_atomic": 0.03273888069147587,
"volume": 4398.439927040416,
"volume_molar": 18.394461364612162,
"formula_full": "K32 Nb16 Se88 O8",
"formula_reduced": "K4Nb2Se11O",
"formula_anonymous": "AB2C4D11",
"energy": -726.1823413000001,
"energy_per_atom": -5.042932925694445,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -679.1503413,
"band_gap": 1.1649999999999998,
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"is_magnetic": false,
"total_magnetization": 0.0009555,
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"updated_at": "2021-11-28T01:34:52.720000Z",
"spacegroup": 61
},
{
"id": "mp-1203978",
"created_at": "2022-09-04T14:39:30.848102Z",
"structure_string": "Sb12 Se24 N12 Cl96\n1.0\n7.421857 0.000000 0.000000\n0.000000 15.403432 0.000000\n0.000000 0.000000 38.992101\nSb Se N Cl\n12 24 12 96\ndirect\n0.844381 0.442240 0.738133 Sb\n0.344381 0.557760 0.261867 Sb\n0.344381 0.057760 0.238133 Sb\n0.844381 0.942240 0.761867 Sb\n0.222991 0.982939 0.589861 Sb\n0.722991 0.017061 0.410139 Sb\n0.722991 0.517061 0.089861 Sb\n0.222991 0.482939 0.910139 Sb\n0.346349 0.492479 0.580503 Sb\n0.846349 0.507521 0.419497 Sb\n0.846349 0.007521 0.080503 Sb\n0.346349 0.992479 0.919497 Sb\n0.386230 0.634659 0.695864 Se\n0.886230 0.365341 0.304136 Se\n0.886230 0.865341 0.195864 Se\n0.386230 0.134659 0.804136 Se\n0.264122 0.723917 0.763432 Se\n0.764122 0.276083 0.236568 Se\n0.764122 0.776083 0.263432 Se\n0.264122 0.223917 0.736568 Se\n0.846740 0.674793 0.532460 Se\n0.346740 0.325207 0.467540 Se\n0.346740 0.825207 0.032460 Se\n0.846740 0.174793 0.967540 Se\n0.716150 0.795552 0.593625 Se\n0.216150 0.204448 0.406375 Se\n0.216150 0.704448 0.093625 Se\n0.716150 0.295552 0.906375 Se\n0.694614 0.171956 0.566682 Se\n0.194614 0.828044 0.433318 Se\n0.194614 0.328044 0.066682 Se\n0.694614 0.671956 0.933318 Se\n0.845542 0.307235 0.618803 Se\n0.345542 0.692765 0.381197 Se\n0.345542 0.192765 0.118803 Se\n0.845542 0.807235 0.881197 Se\n0.363797 0.639478 0.739782 N\n0.863797 0.360522 0.260218 N\n0.863797 0.860522 0.239782 N\n0.363797 0.139478 0.760218 N\n0.824212 0.707795 0.574395 N\n0.324212 0.292205 0.425605 N\n0.324212 0.792205 0.074395 N\n0.824212 0.207795 0.925605 N\n0.802061 0.269261 0.578042 N\n0.302061 0.730739 0.421958 N\n0.302061 0.230739 0.078042 N\n0.802061 0.769261 0.921958 N\n0.275805 0.758271 0.677985 Cl\n0.775805 0.241729 0.322015 Cl\n0.775805 0.741729 0.177985 Cl\n0.275805 0.258271 0.822015 Cl\n0.281205 0.669254 0.814050 Cl\n0.781205 0.330746 0.185950 Cl\n0.781205 0.830746 0.314050 Cl\n0.281205 0.169254 0.685950 Cl\n0.714551 0.772066 0.500747 Cl\n0.214551 0.227934 0.499253 Cl\n0.214551 0.727934 0.000747 Cl\n0.714551 0.272066 0.999253 Cl\n0.769661 0.767020 0.646653 Cl\n0.269661 0.232980 0.353347 Cl\n0.269661 0.732980 0.146653 Cl\n0.769661 0.267020 0.853347 Cl\n0.718706 0.180812 0.511816 Cl\n0.218706 0.819188 0.488184 Cl\n0.218706 0.319188 0.011816 Cl\n0.718706 0.680812 0.988184 Cl\n0.743679 0.206245 0.652661 Cl\n0.243679 0.793755 0.347339 Cl\n0.243679 0.293755 0.152661 Cl\n0.743679 0.706245 0.847339 Cl\n0.892433 0.584049 0.713141 Cl\n0.392433 0.415951 0.286859 Cl\n0.392433 0.915951 0.213141 Cl\n0.892433 0.084049 0.786859 Cl\n0.024329 0.380649 0.691103 Cl\n0.524329 0.619351 0.308897 Cl\n0.524329 0.119351 0.191103 Cl\n0.024329 0.880649 0.808897 Cl\n0.791317 0.296805 0.759161 Cl\n0.291317 0.703195 0.240839 Cl\n0.291317 0.203195 0.259161 Cl\n0.791317 0.796805 0.740839 Cl\n0.677896 0.503061 0.784624 Cl\n0.177896 0.496939 0.215376 Cl\n0.177896 0.996939 0.284624 Cl\n0.677896 0.003061 0.715376 Cl\n0.121548 0.451570 0.769427 Cl\n0.621548 0.548430 0.230573 Cl\n0.621548 0.048430 0.269427 Cl\n0.121548 0.951570 0.730573 Cl\n0.572921 0.429587 0.703770 Cl\n0.072921 0.570413 0.296230 Cl\n0.072921 0.070413 0.203770 Cl\n0.572921 0.929587 0.796230 Cl\n0.215233 0.140083 0.592146 Cl\n0.715233 0.859917 0.407854 Cl\n0.715233 0.359917 0.092146 Cl\n0.215233 0.640083 0.907854 Cl\n0.439660 0.992453 0.543529 Cl\n0.939660 0.007547 0.456471 Cl\n0.939660 0.507547 0.043529 Cl\n0.439660 0.492453 0.956471 Cl\n0.236467 0.826261 0.585823 Cl\n0.736467 0.173739 0.414177 Cl\n0.736467 0.673739 0.085823 Cl\n0.236467 0.326261 0.914177 Cl\n0.011825 0.976430 0.635933 Cl\n0.511825 0.023570 0.364067 Cl\n0.511825 0.523570 0.135933 Cl\n0.011825 0.476430 0.864067 Cl\n0.473715 0.980323 0.629387 Cl\n0.973715 0.019677 0.370613 Cl\n0.973715 0.519677 0.129387 Cl\n0.473715 0.480323 0.870613 Cl\n0.978605 0.982539 0.548859 Cl\n0.478605 0.017461 0.451141 Cl\n0.478605 0.517461 0.048859 Cl\n0.978605 0.482539 0.951141 Cl\n0.342502 0.359612 0.613437 Cl\n0.842502 0.640388 0.386563 Cl\n0.842502 0.140388 0.113437 Cl\n0.342502 0.859612 0.886563 Cl\n0.153450 0.561921 0.621878 Cl\n0.653450 0.438079 0.378122 Cl\n0.653450 0.938079 0.121878 Cl\n0.153450 0.061921 0.878122 Cl\n0.356010 0.623472 0.546337 Cl\n0.856010 0.376528 0.453663 Cl\n0.856010 0.876528 0.046337 Cl\n0.356010 0.123472 0.953663 Cl\n0.540485 0.422973 0.538749 Cl\n0.040485 0.577027 0.461251 Cl\n0.040485 0.077027 0.038749 Cl\n0.540485 0.922973 0.961251 Cl\n0.607953 0.539349 0.612092 Cl\n0.107953 0.460651 0.387908 Cl\n0.107953 0.960651 0.112092 Cl\n0.607953 0.039349 0.887908 Cl\n0.082044 0.446628 0.549611 Cl\n0.582044 0.553372 0.450389 Cl\n0.582044 0.053372 0.049611 Cl\n0.082044 0.946628 0.950389 Cl\n",
"nsites": 144,
"nelements": 4,
"elements": [
"Sb",
"Se",
"N",
"Cl"
],
"chemical_system": "Cl-N-Sb-Se",
"density": 2.5806745300326273,
"density_atomic": 0.0323039609991099,
"volume": 4457.657684887861,
"volume_molar": 18.642112526590576,
"formula_full": "Sb12 Se24 N12 Cl96",
"formula_reduced": "SbSe2NCl8",
"formula_anonymous": "ABC2D8",
"energy": -519.75474183,
"energy_per_atom": -3.6094079293749997,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -456.47874183,
"band_gap": 1.5296,
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"is_magnetic": false,
"total_magnetization": 0.0205929,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:34.271000Z",
"spacegroup": 33
},
{
"id": "mp-1076879",
"created_at": "2022-09-04T14:48:06.722250Z",
"structure_string": "La20 Sm12 V8 Cr24 O80\n1.0\n0.003303 -0.103045 11.125574\n11.305432 0.002916 0.003042\n-5.651373 16.010299 -5.715066\nLa Sm V Cr O\n20 12 8 24 80\ndirect\n0.314133 0.056863 0.625190 La\n0.299684 0.560384 0.618821 La\n0.815703 0.060373 0.621107 La\n0.812358 0.561245 0.619188 La\n0.187576 0.436902 0.378885 La\n0.199355 0.437191 0.879159 La\n0.189708 0.940124 0.380703 La\n0.688303 0.434710 0.380786 La\n0.687129 0.941153 0.381165 La\n0.051412 0.311449 0.121429 La\n0.068821 0.305479 0.621461 La\n0.062178 0.818907 0.623470 La\n0.547017 0.311431 0.625045 La\n0.442885 0.188755 0.379284 La\n0.449267 0.182191 0.873770 La\n0.443035 0.692447 0.381126 La\n0.431738 0.674441 0.874795 La\n0.927301 0.192469 0.378410 La\n0.956397 0.186906 0.878085 La\n0.942997 0.689431 0.380197 La\n0.296031 0.060797 0.112061 Sm\n0.291675 0.562580 0.114988 Sm\n0.790778 0.058424 0.116803 Sm\n0.801054 0.563080 0.119427 Sm\n0.196647 0.943329 0.880974 Sm\n0.713173 0.436688 0.885647 Sm\n0.700940 0.940374 0.876855 Sm\n0.044816 0.807633 0.117840 Sm\n0.548358 0.305924 0.115430 Sm\n0.540043 0.811101 0.121519 Sm\n0.557866 0.819141 0.624789 Sm\n0.951840 0.698826 0.885555 Sm\n0.114338 0.635311 0.750854 V\n0.625518 0.126753 0.751694 V\n0.610262 0.622288 0.752130 V\n0.372026 0.390214 0.245639 V\n0.365409 0.363311 0.751668 V\n0.375546 0.856947 0.752440 V\n0.860843 0.380888 0.751649 V\n0.854212 0.884121 0.248071 V\n0.002473 0.000916 0.000751 Cr\n0.001370 0.997658 0.497788 Cr\n0.000508 0.503381 0.001129 Cr\n0.999450 0.501810 0.499230 Cr\n0.506256 0.990338 0.997197 Cr\n0.500937 -0.000400 0.501489 Cr\n0.504631 0.500709 0.001417 Cr\n0.502588 0.501277 0.504165 Cr\n0.258055 0.250665 0.000992 Cr\n0.248738 0.248023 0.498446 Cr\n0.250180 0.751595 0.000893 Cr\n0.253053 0.748096 0.499023 Cr\n0.752627 0.248289 0.000524 Cr\n0.752871 0.251068 0.506259 Cr\n0.747154 0.750037 0.998669 Cr\n0.750427 0.750035 0.500215 Cr\n0.120167 0.125943 0.247875 Cr\n0.135848 0.137032 0.750717 Cr\n0.119785 0.631247 0.249220 Cr\n0.609956 0.129067 0.242577 Cr\n0.621647 0.630374 0.247241 Cr\n0.362985 0.876421 0.248613 Cr\n0.860405 0.372332 0.246487 Cr\n0.880977 0.868848 0.750125 Cr\n0.108066 0.113132 0.471227 O\n0.132965 0.095336 0.978603 O\n0.116262 0.612286 0.477042 O\n0.123937 0.602306 0.972979 O\n0.614648 0.109871 0.478739 O\n0.636499 0.092815 0.976890 O\n0.618507 0.613793 0.478907 O\n0.618319 0.591213 0.960568 O\n0.123403 0.382681 0.027429 O\n0.133023 0.383625 0.521515 O\n0.121165 0.869534 0.024528 O\n0.137840 0.882326 0.523228 O\n0.628160 0.373442 0.027696 O\n0.640851 0.387460 0.540023 O\n0.630521 0.874324 0.039308 O\n0.635640 0.882522 0.528065 O\n0.363560 0.112796 0.477586 O\n0.375668 0.099768 0.960327 O\n0.360558 0.609364 0.470799 O\n0.378347 0.628114 0.981318 O\n0.864428 0.108692 0.476839 O\n0.876751 0.123160 0.970781 O\n0.864007 0.615098 0.473919 O\n0.876569 0.625911 0.973106 O\n0.384934 0.411396 0.034180 O\n0.382965 0.391972 0.528851 O\n0.374105 0.900994 0.024652 O\n0.390087 0.885384 0.525079 O\n0.870210 0.406950 0.024953 O\n0.884323 0.394312 0.522290 O\n0.874270 0.909204 0.027418 O\n0.885957 0.888344 0.522120 O\n0.089010 0.105604 0.124129 O\n0.076091 0.093529 0.623471 O\n0.084450 0.610358 0.124499 O\n0.068715 0.606949 0.622787 O\n0.575095 0.106539 0.118907 O\n0.566194 0.102118 0.624241 O\n0.595658 0.615281 0.123806 O\n0.595567 0.629246 0.643905 O\n0.452041 0.384101 0.363797 O\n0.417299 0.395315 0.880572 O\n0.437715 0.899103 0.375644 O\n0.473643 0.878106 0.878341 O\n0.940650 0.400067 0.373931 O\n0.925656 0.394675 0.878064 O\n0.937248 0.895650 0.373027 O\n0.948807 0.900313 0.875698 O\n0.341330 0.266758 0.125777 O\n0.314377 0.266697 0.621931 O\n0.330087 0.768980 0.124606 O\n0.329526 0.769363 0.622283 O\n0.832481 0.263141 0.123478 O\n0.870189 0.274600 0.643279 O\n0.856693 0.766265 0.138517 O\n0.828179 0.774731 0.624892 O\n0.198525 0.227537 0.374297 O\n0.173893 0.228921 0.874943 O\n0.183794 0.729240 0.375410 O\n0.189128 0.737499 0.878847 O\n0.689397 0.220805 0.367209 O\n0.676722 0.232129 0.878998 O\n0.679086 0.727957 0.374916 O\n0.726630 0.734587 0.856084 O\n0.414614 0.067449 0.242601 O\n0.461576 0.023904 0.748387 O\n0.425498 0.567432 0.242451 O\n0.451244 0.530622 0.743733 O\n0.921260 0.057129 0.246306 O\n0.958464 0.049370 0.746405 O\n0.924251 0.559694 0.245802 O\n0.942471 0.556688 0.756930 O\n0.192708 0.444431 0.250752 O\n0.203887 0.470839 0.752252 O\n0.167690 0.933816 0.246734 O\n0.209478 0.950589 0.755833 O\n0.660079 0.432814 0.245219 O\n0.694400 0.462014 0.758378 O\n0.676035 0.942912 0.248483 O\n0.706462 0.950663 0.749330 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"La",
"Sm",
"V",
"Cr",
"O"
],
"chemical_system": "Cr-La-O-Sm-V",
"density": 6.219138166340873,
"density_atomic": 0.07173840035034036,
"volume": 2007.2931553639917,
"volume_molar": 8.39458467235174,
"formula_full": "La20 Sm12 V8 Cr24 O80",
"formula_reduced": "La5Sm3V2Cr6O20",
"formula_anonymous": "A2B3C5D6E20",
"energy": -1266.68980321,
"energy_per_atom": -8.79645696673611,
"energy_above_hull": null,
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"formation_energy": null,
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"energy_uncorrected": -1150.15380321,
"band_gap": 0.0108000000000005,
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"updated_at": "2021-11-28T01:38:30.518000Z",
"spacegroup": 1
},
{
"id": "mp-1076889",
"created_at": "2022-09-04T14:45:52.887470Z",
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"elements": [
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"updated_at": "2021-11-28T01:37:10.961000Z",
"spacegroup": 1
},
{
"id": "mp-1198080",
"created_at": "2022-09-04T14:47:13.122708Z",
"structure_string": "Sr20 V12 H24 O24 F64\n1.0\n8.306706 0.000000 0.000000\n0.000000 11.400000 0.000000\n0.000000 5.852375 19.399573\nSr V H O F\n20 12 24 24 64\ndirect\n0.413645 0.649745 0.354041 Sr\n0.086355 0.649745 0.854041 Sr\n0.586355 0.350255 0.645959 Sr\n0.913645 0.350255 0.145959 Sr\n0.415498 0.005189 0.354606 Sr\n0.084502 0.005189 0.854606 Sr\n0.584502 0.994811 0.645394 Sr\n0.915498 0.994811 0.145394 Sr\n0.086533 0.761087 0.479552 Sr\n0.413467 0.761087 0.979552 Sr\n0.913467 0.238913 0.520448 Sr\n0.586533 0.238913 0.020448 Sr\n0.654310 0.343806 0.324706 Sr\n0.845690 0.343806 0.824706 Sr\n0.345690 0.656194 0.675294 Sr\n0.154310 0.656194 0.175294 Sr\n0.665711 0.664344 0.171580 Sr\n0.834289 0.664344 0.671580 Sr\n0.334289 0.335656 0.828420 Sr\n0.165711 0.335656 0.328420 Sr\n0.917083 0.600707 0.326824 V\n0.582917 0.600707 0.826824 V\n0.082917 0.399293 0.673176 V\n0.417083 0.399293 0.173176 V\n0.916262 0.072806 0.342593 V\n0.583738 0.072806 0.842593 V\n0.083738 0.927194 0.657407 V\n0.416262 0.927194 0.157407 V\n0.421120 0.260983 0.477270 V\n0.078880 0.260983 0.977270 V\n0.578880 0.739017 0.522730 V\n0.921120 0.739017 0.022730 V\n0.714417 0.828767 0.357956 H\n0.785583 0.828767 0.857956 H\n0.285583 0.171233 0.642044 H\n0.214417 0.171233 0.142044 H\n0.652040 0.874892 0.282022 H\n0.847960 0.874892 0.782022 H\n0.347960 0.125108 0.717978 H\n0.152040 0.125108 0.217978 H\n0.294271 0.510159 0.503994 H\n0.205729 0.510159 0.003994 H\n0.705729 0.489841 0.496006 H\n0.794271 0.489841 0.996006 H\n0.150635 0.487695 0.462163 H\n0.349365 0.487695 0.962163 H\n0.849365 0.512305 0.537837 H\n0.650635 0.512305 0.037837 H\n0.148085 0.047273 0.456513 H\n0.351915 0.047273 0.956513 H\n0.851915 0.952727 0.543487 H\n0.648085 0.952727 0.043487 H\n0.285316 0.987858 0.506993 H\n0.214684 0.987858 0.006993 H\n0.714684 0.012142 0.493007 H\n0.785316 0.012142 0.993007 H\n0.616766 0.840714 0.329966 O\n0.883234 0.840714 0.829966 O\n0.383234 0.159286 0.670034 O\n0.116766 0.159286 0.170034 O\n0.211978 0.554045 0.471275 O\n0.288022 0.554045 0.971275 O\n0.788022 0.445955 0.528725 O\n0.711978 0.445955 0.028725 O\n0.221913 0.977488 0.468341 O\n0.278087 0.977488 0.968341 O\n0.778087 0.022512 0.531659 O\n0.721913 0.022512 0.031659 O\n0.922369 0.666822 0.389548 O\n0.577631 0.666822 0.889548 O\n0.077631 0.333178 0.610452 O\n0.422369 0.333178 0.110452 O\n0.923989 0.936033 0.400547 O\n0.576011 0.936033 0.900547 O\n0.076011 0.063967 0.599453 O\n0.423989 0.063967 0.099453 O\n0.425247 0.122454 0.534165 O\n0.074753 0.122454 0.034165 O\n0.574753 0.877546 0.465835 O\n0.925247 0.877546 0.965835 O\n0.274141 0.810532 0.383789 F\n0.225859 0.810532 0.883789 F\n0.725859 0.189468 0.616211 F\n0.774141 0.189468 0.116211 F\n0.424227 0.421234 0.392837 F\n0.075773 0.421234 0.892837 F\n0.575773 0.578766 0.607163 F\n0.924227 0.578766 0.107163 F\n0.151510 0.578304 0.312759 F\n0.348490 0.578304 0.812759 F\n0.848490 0.421696 0.687241 F\n0.651510 0.421696 0.187241 F\n0.145073 0.104917 0.314573 F\n0.354927 0.104917 0.814573 F\n0.854927 0.895083 0.685427 F\n0.645073 0.895083 0.185427 F\n0.395349 0.201452 0.393796 F\n0.104651 0.201452 0.893796 F\n0.604651 0.798548 0.606204 F\n0.895349 0.798548 0.106204 F\n0.652708 0.275743 0.454483 F\n0.847292 0.275743 0.954483 F\n0.347292 0.724257 0.545517 F\n0.152708 0.724257 0.045517 F\n0.188559 0.298211 0.466511 F\n0.311441 0.298211 0.966511 F\n0.811441 0.701789 0.533489 F\n0.688559 0.701789 0.033489 F\n0.683037 0.583859 0.310505 F\n0.816963 0.583859 0.810505 F\n0.316963 0.416141 0.689495 F\n0.183037 0.416141 0.189495 F\n0.917231 0.425180 0.381182 F\n0.582769 0.425180 0.881182 F\n0.082769 0.574820 0.618818 F\n0.417231 0.574820 0.118818 F\n0.917743 0.514113 0.247273 F\n0.582257 0.514113 0.747273 F\n0.082257 0.485887 0.752727 F\n0.417743 0.485887 0.252727 F\n0.922574 0.740667 0.243673 F\n0.577426 0.740667 0.743673 F\n0.077426 0.259333 0.756327 F\n0.422574 0.259333 0.256327 F\n0.906538 0.260001 0.277053 F\n0.593462 0.260001 0.777053 F\n0.093462 0.739999 0.722947 F\n0.406538 0.739999 0.222947 F\n0.975424 0.169066 0.408147 F\n0.524576 0.169066 0.908147 F\n0.024576 0.830934 0.591853 F\n0.475424 0.830934 0.091853 F\n0.687613 0.112360 0.350052 F\n0.812387 0.112360 0.850052 F\n0.312387 0.887640 0.649948 F\n0.187613 0.887640 0.149948 F\n0.874752 0.024934 0.260808 F\n0.625248 0.024934 0.760808 F\n0.125248 0.975066 0.739192 F\n0.374752 0.975066 0.239192 F\n0.438692 0.368177 0.536015 F\n0.061308 0.368177 0.036015 F\n0.561308 0.631823 0.463985 F\n0.938692 0.631823 0.963985 F\n",
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],
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"formula_full": "Sr20 V12 H24 O24 F64",
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}
]
}