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{
"count": 146323,
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{
"id": "mp-604909",
"created_at": "2022-09-04T14:42:23.288111Z",
"structure_string": "Ca32 Si16 H16 C8 O88\n1.0\n23.630185 0.000000 0.000000\n0.000000 7.642999 0.000000\n0.000000 3.783294 11.024577\nCa Si H C O\n32 16 16 8 88\ndirect\n0.693601 0.402955 0.940349 Ca\n0.192395 0.094996 0.556425 Ca\n0.544156 0.938458 0.377241 Ca\n0.806399 0.402955 0.440349 Ca\n0.456671 0.566202 0.625451 Ca\n0.954595 0.188755 0.374538 Ca\n0.191476 0.776521 0.193415 Ca\n0.454418 0.310444 0.127643 Ca\n0.808524 0.223479 0.806585 Ca\n0.455844 0.061542 0.622759 Ca\n0.545582 0.689556 0.872357 Ca\n0.190053 0.277996 0.195860 Ca\n0.043329 0.566202 0.125451 Ca\n0.454595 0.811245 0.125462 Ca\n0.955844 0.938458 0.877241 Ca\n0.809947 0.722004 0.804140 Ca\n0.954418 0.689556 0.372357 Ca\n0.307605 0.094996 0.056425 Ca\n0.543329 0.433798 0.374549 Ca\n0.193601 0.597045 0.559651 Ca\n0.044156 0.061542 0.122759 Ca\n0.309947 0.277996 0.695860 Ca\n0.045582 0.310444 0.627643 Ca\n0.045405 0.811245 0.625462 Ca\n0.692395 0.905004 0.943575 Ca\n0.691476 0.223479 0.306585 Ca\n0.545405 0.188755 0.874538 Ca\n0.956671 0.433798 0.874549 Ca\n0.690053 0.722004 0.304140 Ca\n0.306399 0.597045 0.059651 Ca\n0.807605 0.905004 0.443575 Ca\n0.308524 0.776521 0.693415 Ca\n0.913677 0.101861 0.125799 Si\n0.586102 0.524237 0.623710 Si\n0.086323 0.898139 0.874201 Si\n0.217656 0.393105 0.878439 Si\n0.217874 0.981571 0.872075 Si\n0.782344 0.606895 0.121561 Si\n0.282126 0.981571 0.372075 Si\n0.782126 0.018429 0.127925 Si\n0.413898 0.475763 0.376290 Si\n0.586323 0.101861 0.625799 Si\n0.717656 0.606895 0.621561 Si\n0.717874 0.018429 0.627925 Si\n0.282344 0.393105 0.378439 Si\n0.913898 0.524237 0.123710 Si\n0.413677 0.898139 0.374201 Si\n0.086102 0.475763 0.876290 Si\n0.853482 0.889901 0.963083 H\n0.652327 0.400181 0.453745 H\n0.646518 0.889901 0.463083 H\n0.152327 0.599819 0.046255 H\n0.847673 0.400181 0.953745 H\n0.647564 0.735384 0.786470 H\n0.147564 0.264616 0.713530 H\n0.347673 0.599819 0.546255 H\n0.352436 0.264616 0.213530 H\n0.353482 0.110099 0.536917 H\n0.652571 0.225732 0.794146 H\n0.152571 0.774268 0.705854 H\n0.852436 0.735384 0.286470 H\n0.146518 0.110099 0.036917 H\n0.347429 0.774268 0.205854 H\n0.847429 0.225732 0.294146 H\n0.080996 0.686387 0.376696 C\n0.578886 0.812892 0.123764 C\n0.421114 0.187108 0.876236 C\n0.580996 0.313613 0.123304 C\n0.921114 0.812892 0.623764 C\n0.919004 0.313613 0.623304 C\n0.078886 0.187108 0.376236 C\n0.419004 0.686387 0.876696 C\n0.050887 0.239157 0.274242 O\n0.355930 0.309951 0.125145 O\n0.133183 0.184591 0.378364 O\n0.949113 0.760843 0.725758 O\n0.352257 0.375858 0.375935 O\n0.758331 0.463997 0.246678 O\n0.757659 0.026185 0.256113 O\n0.759598 0.160777 0.001081 O\n0.647974 0.999663 0.630954 O\n0.143296 0.064255 0.125297 O\n0.048863 0.374962 0.996461 O\n0.741669 0.463997 0.746678 O\n0.396532 0.688182 0.372539 O\n0.451137 0.374962 0.496461 O\n0.240402 0.839223 0.998919 O\n0.364685 0.685698 0.879077 O\n0.144070 0.309951 0.625145 O\n0.642599 0.181767 0.880200 O\n0.742341 0.026185 0.756113 O\n0.852026 0.999663 0.130954 O\n0.856704 0.935745 0.874703 O\n0.759581 0.600398 0.991757 O\n0.896532 0.311818 0.127461 O\n0.547918 0.507841 0.743402 O\n0.366817 0.184591 0.878364 O\n0.242341 0.973815 0.743887 O\n0.949063 0.364696 0.522842 O\n0.952969 0.001162 0.243754 O\n0.449602 0.880239 0.495907 O\n0.550398 0.119761 0.504093 O\n0.741802 0.812606 0.624585 O\n0.553022 0.261916 0.225561 O\n0.047031 0.998838 0.756246 O\n0.449113 0.239157 0.774242 O\n0.357401 0.818233 0.119800 O\n0.047918 0.492159 0.756598 O\n0.950785 0.863065 0.522789 O\n0.857401 0.181767 0.380200 O\n0.952082 0.507841 0.243402 O\n0.740419 0.600398 0.491757 O\n0.449063 0.635304 0.977158 O\n0.356704 0.064255 0.625297 O\n0.858517 0.443690 0.868213 O\n0.446978 0.738084 0.774439 O\n0.949602 0.119761 0.004093 O\n0.643296 0.935745 0.374703 O\n0.550887 0.760843 0.225758 O\n0.241669 0.536003 0.753322 O\n0.050937 0.635304 0.477158 O\n0.450785 0.136935 0.977211 O\n0.049215 0.136935 0.477211 O\n0.852257 0.624142 0.124065 O\n0.855930 0.690049 0.374855 O\n0.740402 0.160777 0.501081 O\n0.547031 0.001162 0.743754 O\n0.641483 0.443690 0.368213 O\n0.603468 0.311818 0.627461 O\n0.866817 0.815409 0.621636 O\n0.258198 0.187394 0.375415 O\n0.147974 0.000337 0.869046 O\n0.259598 0.839223 0.498919 O\n0.241802 0.187394 0.875415 O\n0.142599 0.818233 0.619800 O\n0.549215 0.863065 0.022789 O\n0.452082 0.492159 0.256598 O\n0.647743 0.624142 0.624065 O\n0.259581 0.399602 0.508243 O\n0.258331 0.536003 0.253322 O\n0.548863 0.625038 0.503539 O\n0.141483 0.556310 0.131787 O\n0.946978 0.261916 0.725561 O\n0.452969 0.998838 0.256246 O\n0.050398 0.880239 0.995907 O\n0.240419 0.399602 0.008243 O\n0.103468 0.688182 0.872539 O\n0.053022 0.738084 0.274439 O\n0.758198 0.812606 0.124585 O\n0.644070 0.690049 0.874855 O\n0.352026 0.000337 0.369046 O\n0.135315 0.685698 0.379077 O\n0.147743 0.375858 0.875935 O\n0.635315 0.314302 0.120923 O\n0.358517 0.556310 0.631787 O\n0.951137 0.625038 0.003539 O\n0.633183 0.815409 0.121636 O\n0.550937 0.364696 0.022842 O\n0.257659 0.973815 0.243887 O\n0.864685 0.314302 0.620923 O\n",
"nsites": 160,
"nelements": 5,
"elements": [
"Ca",
"Si",
"H",
"C",
"O"
],
"chemical_system": "C-Ca-H-O-Si",
"density": 2.7121266021870554,
"density_atomic": 0.08035763065232751,
"volume": 1991.0990244629081,
"volume_molar": 7.494174120258948,
"formula_full": "Ca32 Si16 H16 C8 O88",
"formula_reduced": "Ca4Si2H2CO11",
"formula_anonymous": "AB2C2D4E11",
"energy": -1184.7718427,
"energy_per_atom": -7.404824016875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1124.3158427,
"band_gap": 4.6256,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0013466,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:46.644000Z",
"spacegroup": 14
},
{
"id": "mp-1247705",
"created_at": "2022-09-04T14:41:57.501126Z",
"structure_string": "Sr4 Ca28 Mn24 Al8 O92\n1.0\n10.789623 -0.005755 -0.032050\n-0.007864 15.141298 0.017808\n-0.031245 0.012627 10.740419\nSr Ca Mn Al O\n4 28 24 8 92\ndirect\n0.011984 0.121912 0.499204 Sr\n0.493356 0.373394 0.998610 Sr\n0.242787 0.378245 0.251080 Sr\n0.247064 0.120629 0.260224 Sr\n0.017269 0.120125 0.995296 Ca\n0.021613 0.624593 0.495181 Ca\n0.024098 0.624389 0.996928 Ca\n0.514406 0.131119 0.504205 Ca\n0.527070 0.123958 0.977775 Ca\n0.523289 0.624185 0.498983 Ca\n0.515677 0.622155 0.995990 Ca\n0.478330 0.380677 0.512084 Ca\n0.483582 0.871911 0.991402 Ca\n0.480312 0.870827 0.512114 Ca\n0.976972 0.382222 0.003234 Ca\n0.981201 0.375046 0.500505 Ca\n0.979412 0.875814 0.008003 Ca\n0.976373 0.875759 0.502734 Ca\n0.228200 0.374785 0.732878 Ca\n0.226976 0.875964 0.246817 Ca\n0.234004 0.875056 0.750618 Ca\n0.742837 0.382450 0.249836 Ca\n0.728904 0.376013 0.747832 Ca\n0.741866 0.867762 0.246157 Ca\n0.724884 0.874907 0.744511 Ca\n0.273737 0.121562 0.735797 Ca\n0.272415 0.625625 0.251083 Ca\n0.269046 0.623202 0.756787 Ca\n0.767963 0.122258 0.253187 Ca\n0.766111 0.123927 0.755786 Ca\n0.773319 0.623778 0.254390 Ca\n0.772196 0.624511 0.754827 Ca\n0.997822 0.999828 0.249400 Mn\n0.998186 0.998013 0.754289 Mn\n0.003698 0.499919 0.247415 Mn\n0.002824 0.499820 0.750424 Mn\n0.501851 0.503897 0.250648 Mn\n0.498358 0.501337 0.751071 Mn\n0.255022 0.005029 0.000869 Mn\n0.250691 0.501070 0.500617 Mn\n0.750267 0.997498 0.994666 Mn\n0.741486 0.999660 0.501635 Mn\n0.750710 0.502569 0.000989 Mn\n0.751690 0.500439 0.501924 Mn\n0.250586 0.749747 0.003560 Mn\n0.251166 0.751477 0.499507 Mn\n0.756076 0.247229 0.000706 Mn\n0.750020 0.249907 0.503310 Mn\n0.749904 0.749224 0.998761 Mn\n0.750376 0.749497 0.500805 Mn\n0.999048 0.250058 0.744787 Mn\n0.001522 0.748976 0.249847 Mn\n0.001158 0.750536 0.750283 Mn\n0.500255 0.248303 0.742397 Mn\n0.502042 0.749714 0.252650 Mn\n0.499233 0.749867 0.751191 Mn\n0.515887 0.979485 0.231932 Al\n0.497280 0.998325 0.745105 Al\n0.233918 0.994112 0.517117 Al\n0.250562 0.499398 0.001730 Al\n0.254274 0.245447 0.957572 Al\n0.248462 0.247006 0.493146 Al\n0.985191 0.250431 0.269959 Al\n0.522189 0.263487 0.273002 Al\n0.105273 0.265051 0.604811 O\n0.106141 0.770972 0.104638 O\n0.104827 0.772902 0.602861 O\n0.574517 0.241980 0.119657 O\n0.602053 0.268491 0.598768 O\n0.607464 0.773036 0.105557 O\n0.605257 0.767048 0.604544 O\n0.392392 0.227230 0.359488 O\n0.397982 0.232153 0.884328 O\n0.396759 0.727768 0.397420 O\n0.397125 0.732898 0.898560 O\n0.887964 0.235900 0.401141 O\n0.899353 0.233247 0.903393 O\n0.896098 0.731058 0.396260 O\n0.895941 0.727661 0.895366 O\n0.135738 0.242006 0.354843 O\n0.140086 0.228833 0.844802 O\n0.147378 0.730825 0.352481 O\n0.148230 0.732505 0.853346 O\n0.651365 0.229446 0.359566 O\n0.647218 0.231694 0.856535 O\n0.648155 0.727348 0.354366 O\n0.644861 0.729311 0.854153 O\n0.358681 0.261768 0.634430 O\n0.356169 0.772907 0.147818 O\n0.353667 0.769830 0.646930 O\n0.864215 0.269449 0.143149 O\n0.850956 0.270060 0.649834 O\n0.857364 0.767706 0.142970 O\n0.855619 0.772675 0.646054 O\n0.362098 0.490184 0.139723 O\n0.354538 0.482316 0.645951 O\n0.366521 0.997486 0.163779 O\n0.359745 0.984849 0.635347 O\n0.857892 0.482977 0.143180 O\n0.855398 0.479503 0.647354 O\n0.855482 0.978899 0.142765 O\n0.853034 0.977194 0.643043 O\n0.135802 0.006872 0.366690 O\n0.146185 0.026204 0.859945 O\n0.146986 0.519829 0.354111 O\n0.146772 0.511962 0.856690 O\n0.600902 0.034689 0.351877 O\n0.643958 0.015603 0.853166 O\n0.646910 0.521613 0.355773 O\n0.643829 0.519853 0.856368 O\n0.392187 0.020281 0.893445 O\n0.395069 0.521079 0.395895 O\n0.390465 0.512290 0.892986 O\n0.877109 0.018733 0.384079 O\n0.895717 0.017384 0.897389 O\n0.897070 0.517120 0.395043 O\n0.896024 0.518467 0.897297 O\n0.107196 0.487009 0.103940 O\n0.104063 0.479845 0.603630 O\n0.109640 0.984625 0.108847 O\n0.103128 0.979831 0.616899 O\n0.612685 0.483171 0.111725 O\n0.605594 0.484305 0.604173 O\n0.608182 0.981496 0.097789 O\n0.603766 0.981397 0.603789 O\n0.007795 0.373762 0.272220 O\n0.010105 0.374357 0.788259 O\n0.003878 0.873897 0.286030 O\n0.012042 0.875143 0.794919 O\n0.504883 0.379097 0.283541 O\n0.509399 0.374962 0.773802 O\n0.512328 0.872168 0.294294 O\n0.505632 0.874626 0.779788 O\n0.498265 0.123859 0.718355 O\n0.492554 0.627353 0.210437 O\n0.487743 0.625323 0.714092 O\n0.997148 0.129577 0.217333 O\n0.982155 0.123946 0.720379 O\n0.991788 0.625381 0.212148 O\n0.992184 0.625386 0.711385 O\n0.239772 0.145145 0.041921 O\n0.257401 0.118712 0.511728 O\n0.244128 0.627150 0.032520 O\n0.238580 0.625894 0.540701 O\n0.744834 0.123274 0.036718 O\n0.739669 0.124186 0.541582 O\n0.738003 0.625760 0.039366 O\n0.744881 0.625507 0.540717 O\n0.260114 0.374196 0.476932 O\n0.247755 0.356610 0.006665 O\n0.265429 0.878595 0.461761 O\n0.263483 0.881091 0.968193 O\n0.757929 0.375840 0.463348 O\n0.748729 0.374218 0.968825 O\n0.753399 0.875554 0.459877 O\n0.761405 0.873377 0.957919 O\n",
"nsites": 156,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Mn",
"Al",
"O"
],
"chemical_system": "Al-Ca-Mn-O-Sr",
"density": 4.238786357302388,
"density_atomic": 0.0889075144525645,
"volume": 1754.6323385660708,
"volume_molar": 6.773489054418497,
"formula_full": "Sr4 Ca28 Mn24 Al8 O92",
"formula_reduced": "SrCa7Mn6Al2O23",
"formula_anonymous": "AB2C6D7E23",
"energy": -1183.99537107,
"energy_per_atom": -7.589713917115384,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1080.75937107,
"band_gap": 0.1736999999999997,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 72.0000049,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:34.248000Z",
"spacegroup": 1
},
{
"id": "mp-532617",
"created_at": "2022-09-04T14:48:26.990636Z",
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"nsites": 152,
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"elements": [
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"updated_at": "2021-11-28T01:39:17.446000Z",
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{
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},
{
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"structure_string": "Tl16 Mo32 O104\n1.0\n7.837221 0.000000 0.000000\n0.000000 15.719646 0.000000\n0.000000 0.000000 19.396293\nTl Mo O\n16 32 104\ndirect\n0.724450 0.785695 0.436260 Tl\n0.609569 0.471328 0.915800 Tl\n0.275550 0.285695 0.063740 Tl\n0.724450 0.714305 0.936260 Tl\n0.390431 0.528672 0.084200 Tl\n0.890431 0.528672 0.415800 Tl\n0.224450 0.714305 0.563740 Tl\n0.775550 0.285695 0.436260 Tl\n0.109569 0.028672 0.084200 Tl\n0.275550 0.214305 0.563740 Tl\n0.390431 0.971328 0.584200 Tl\n0.609569 0.028672 0.415800 Tl\n0.224450 0.785695 0.063740 Tl\n0.109569 0.471328 0.584200 Tl\n0.890431 0.971328 0.915800 Tl\n0.775550 0.214305 0.936260 Tl\n0.294691 0.142354 0.899586 Mo\n0.107648 0.064632 0.389961 Mo\n0.827275 0.928267 0.255469 Mo\n0.577466 0.219197 0.250996 Mo\n0.892352 0.564632 0.110039 Mo\n0.607648 0.064632 0.110039 Mo\n0.607648 0.435368 0.610039 Mo\n0.327275 0.571733 0.744531 Mo\n0.392352 0.564632 0.389961 Mo\n0.294691 0.357646 0.399586 Mo\n0.205309 0.642354 0.899586 Mo\n0.827275 0.571733 0.755469 Mo\n0.794691 0.142354 0.600414 Mo\n0.892352 0.935368 0.610039 Mo\n0.172725 0.071733 0.744531 Mo\n0.077466 0.219197 0.249004 Mo\n0.392352 0.935368 0.889961 Mo\n0.077466 0.280803 0.749004 Mo\n0.422534 0.780803 0.749004 Mo\n0.172725 0.428267 0.244531 Mo\n0.577466 0.280803 0.750996 Mo\n0.672725 0.428267 0.255469 Mo\n0.672725 0.071733 0.755469 Mo\n0.107648 0.435368 0.889961 Mo\n0.422534 0.719197 0.249004 Mo\n0.922534 0.780803 0.750996 Mo\n0.327275 0.928267 0.244531 Mo\n0.705309 0.642354 0.600414 Mo\n0.794691 0.357646 0.100414 Mo\n0.705309 0.857646 0.100414 Mo\n0.922534 0.719197 0.250996 Mo\n0.205309 0.857646 0.399586 Mo\n0.550473 0.947393 0.078851 O\n0.118845 0.924746 0.208944 O\n0.055966 0.345120 0.677076 O\n0.055966 0.154880 0.177076 O\n0.165017 0.142608 0.317544 O\n0.719719 0.475457 0.167952 O\n0.377369 0.630179 0.956463 O\n0.550473 0.552607 0.578851 O\n0.269169 0.415758 0.950330 O\n0.930005 0.381896 0.923295 O\n0.665017 0.142608 0.182456 O\n0.944034 0.654880 0.322924 O\n0.930005 0.118104 0.423295 O\n0.280281 0.524543 0.832048 O\n0.230831 0.915758 0.950330 O\n0.280281 0.975457 0.332048 O\n0.920730 0.488746 0.804561 O\n0.449527 0.447393 0.421149 O\n0.923884 0.829515 0.302720 O\n0.555966 0.345120 0.822924 O\n0.095587 0.730250 0.932502 O\n0.219719 0.475457 0.332048 O\n0.069995 0.618104 0.076705 O\n0.192221 0.182062 0.815902 O\n0.050473 0.947393 0.421149 O\n0.404413 0.230250 0.932502 O\n0.076116 0.329515 0.197280 O\n0.807779 0.682062 0.684098 O\n0.230831 0.584242 0.450330 O\n0.769169 0.084242 0.049670 O\n0.076116 0.170485 0.697280 O\n0.449527 0.052607 0.921149 O\n0.730831 0.915758 0.549670 O\n0.807779 0.817938 0.184098 O\n0.307779 0.682062 0.815902 O\n0.122631 0.130179 0.956463 O\n0.095587 0.769750 0.432502 O\n0.430005 0.381896 0.576705 O\n0.622631 0.130179 0.543537 O\n0.579270 0.511254 0.304561 O\n0.079270 0.511254 0.195439 O\n0.692221 0.182062 0.684098 O\n0.334983 0.857392 0.817544 O\n0.576116 0.170485 0.802720 O\n0.622631 0.369821 0.043537 O\n0.366482 0.225722 0.218266 O\n0.118845 0.575254 0.708944 O\n0.877369 0.869821 0.043537 O\n0.269169 0.084242 0.450330 O\n0.307779 0.817938 0.315902 O\n0.366482 0.274278 0.718266 O\n0.920730 0.011254 0.304561 O\n0.881155 0.424746 0.291056 O\n0.949527 0.447393 0.078851 O\n0.904413 0.230250 0.567498 O\n0.944034 0.845120 0.822924 O\n0.430005 0.118104 0.076705 O\n0.334983 0.642608 0.317544 O\n0.133518 0.725722 0.218266 O\n0.555966 0.154880 0.322924 O\n0.618845 0.924746 0.291056 O\n0.381155 0.075254 0.708944 O\n0.949527 0.052607 0.578851 O\n0.618845 0.575254 0.791056 O\n0.923884 0.670485 0.802720 O\n0.122631 0.369821 0.456463 O\n0.133518 0.774278 0.718266 O\n0.692221 0.317938 0.184098 O\n0.069995 0.881896 0.576705 O\n0.877369 0.630179 0.543537 O\n0.769169 0.415758 0.549670 O\n0.569995 0.618104 0.423295 O\n0.079270 0.988746 0.695439 O\n0.165017 0.357392 0.817544 O\n0.423884 0.829515 0.197280 O\n0.579270 0.988746 0.804561 O\n0.219719 0.024543 0.832048 O\n0.595587 0.769750 0.067498 O\n0.780281 0.975457 0.167952 O\n0.420730 0.011254 0.195439 O\n0.381155 0.424746 0.208944 O\n0.904413 0.269750 0.067498 O\n0.730831 0.584242 0.049670 O\n0.866482 0.274278 0.781734 O\n0.192221 0.317938 0.315902 O\n0.881155 0.075254 0.791056 O\n0.444034 0.845120 0.677076 O\n0.404413 0.269750 0.432502 O\n0.633518 0.774278 0.781734 O\n0.866482 0.225722 0.281734 O\n0.576116 0.329515 0.302720 O\n0.595587 0.730250 0.567498 O\n0.377369 0.869821 0.456463 O\n0.665017 0.357392 0.682456 O\n0.050473 0.552607 0.921149 O\n0.420730 0.488746 0.695439 O\n0.423884 0.670485 0.697280 O\n0.633518 0.725722 0.281734 O\n0.834983 0.642608 0.182456 O\n0.834983 0.857392 0.682456 O\n0.780281 0.524543 0.667952 O\n0.719719 0.024543 0.667952 O\n0.569995 0.881896 0.923295 O\n0.444034 0.654880 0.177076 O\n",
"nsites": 152,
"nelements": 3,
"elements": [
"Tl",
"Mo",
"O"
],
"chemical_system": "Mo-O-Tl",
"density": 5.562125027648502,
"density_atomic": 0.06360920926254252,
"volume": 2389.59109478363,
"volume_molar": 9.467403902387844,
"formula_full": "Tl16 Mo32 O104",
"formula_reduced": "Tl2Mo4O13",
"formula_anonymous": "A2B4C13",
"energy": -1180.38314364,
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"updated_at": "2021-11-28T01:34:29.181000Z",
"spacegroup": 61
},
{
"id": "mp-1247571",
"created_at": "2022-09-04T14:41:57.146056Z",
"structure_string": "Sr4 Ca28 Mn24 Cr8 O88\n1.0\n10.872479 -0.040400 -0.046283\n-0.054630 15.585573 0.004767\n-0.044657 0.002985 10.875683\nSr Ca Mn Cr O\n4 28 24 8 88\ndirect\n0.997511 0.114981 0.503125 Sr\n0.500102 0.387020 0.998768 Sr\n0.242461 0.392155 0.253052 Sr\n0.227907 0.114755 0.234720 Sr\n0.994026 0.108565 0.006080 Ca\n0.015876 0.629245 0.495069 Ca\n0.015591 0.629676 0.997205 Ca\n0.541636 0.127750 0.483997 Ca\n0.546574 0.126359 0.980249 Ca\n0.522416 0.624527 0.497912 Ca\n0.522154 0.623698 0.998619 Ca\n0.498063 0.391209 0.502651 Ca\n0.495253 0.857184 0.001342 Ca\n0.496305 0.857219 0.501519 Ca\n0.964970 0.388215 0.002957 Ca\n0.961616 0.387904 0.501168 Ca\n0.969801 0.871502 0.009216 Ca\n0.968963 0.871907 0.504943 Ca\n0.235342 0.397972 0.743923 Ca\n0.224435 0.871399 0.254502 Ca\n0.227459 0.869660 0.753048 Ca\n0.736406 0.389881 0.252163 Ca\n0.732052 0.385675 0.747634 Ca\n0.742519 0.862129 0.252149 Ca\n0.739261 0.862602 0.748982 Ca\n0.224998 0.110074 0.740961 Ca\n0.269008 0.631911 0.256574 Ca\n0.270246 0.631202 0.757854 Ca\n0.775506 0.117070 0.248035 Ca\n0.780178 0.119025 0.752394 Ca\n0.770096 0.625531 0.253166 Ca\n0.769865 0.624364 0.756285 Ca\n0.001231 0.504003 0.250330 Mn\n0.000863 0.502921 0.750849 Mn\n0.508429 0.983702 0.233778 Mn\n0.507395 0.984545 0.736264 Mn\n0.499704 0.506304 0.251880 Mn\n0.496644 0.505532 0.749923 Mn\n0.248199 0.513480 0.002857 Mn\n0.247370 0.514038 0.504339 Mn\n0.744730 0.995693 0.994672 Mn\n0.741880 0.997606 0.496403 Mn\n0.750818 0.504347 0.001454 Mn\n0.748817 0.504923 0.503104 Mn\n0.251163 0.753825 0.004721 Mn\n0.251502 0.754146 0.505022 Mn\n0.755680 0.249977 0.001905 Mn\n0.749260 0.251222 0.502982 Mn\n0.750570 0.747223 0.000732 Mn\n0.750483 0.746932 0.501693 Mn\n0.001870 0.749856 0.251236 Mn\n0.001565 0.748971 0.749916 Mn\n0.519533 0.255928 0.252957 Mn\n0.514512 0.254257 0.748488 Mn\n0.500356 0.747029 0.253418 Mn\n0.500661 0.746363 0.753842 Mn\n0.992144 0.993485 0.253734 Cr\n0.994251 0.991206 0.756393 Cr\n0.237278 0.991324 0.007698 Cr\n0.237761 0.992734 0.514888 Cr\n0.262792 0.234423 0.939057 Cr\n0.267488 0.233945 0.457334 Cr\n0.979912 0.256203 0.264856 Cr\n0.987559 0.256149 0.766784 Cr\n0.108830 0.778584 0.106582 O\n0.108474 0.779458 0.606309 O\n0.588433 0.249614 0.089615 O\n0.584950 0.257937 0.584748 O\n0.611758 0.765953 0.113323 O\n0.611484 0.765284 0.613458 O\n0.393937 0.196548 0.356418 O\n0.394860 0.187703 0.852596 O\n0.397451 0.728882 0.399986 O\n0.397811 0.728201 0.899978 O\n0.907435 0.244666 0.419912 O\n0.923481 0.239722 0.926593 O\n0.893215 0.730087 0.392718 O\n0.894296 0.730707 0.892277 O\n0.155169 0.246421 0.336418 O\n0.170997 0.250493 0.801688 O\n0.148452 0.735830 0.355202 O\n0.148007 0.735751 0.854304 O\n0.660749 0.222590 0.353831 O\n0.662217 0.226416 0.851557 O\n0.644003 0.726120 0.359085 O\n0.643785 0.725506 0.858724 O\n0.358146 0.775460 0.148786 O\n0.358894 0.774427 0.648800 O\n0.848504 0.279732 0.152523 O\n0.855715 0.276800 0.652421 O\n0.860677 0.768901 0.141512 O\n0.861292 0.770071 0.641367 O\n0.361836 0.491778 0.136187 O\n0.355778 0.491413 0.639828 O\n0.352711 0.994350 0.157295 O\n0.347574 0.994404 0.669888 O\n0.859940 0.483184 0.143861 O\n0.857615 0.481449 0.645609 O\n0.843144 0.976128 0.141718 O\n0.846233 0.979482 0.647701 O\n0.141315 0.010109 0.366267 O\n0.141257 0.008253 0.859116 O\n0.146113 0.523579 0.356220 O\n0.148146 0.520890 0.853127 O\n0.625984 0.029584 0.344515 O\n0.632677 0.027524 0.843083 O\n0.641356 0.522438 0.360572 O\n0.639814 0.518154 0.858979 O\n0.390256 0.513464 0.395176 O\n0.389329 0.517902 0.891979 O\n0.878050 0.013862 0.390219 O\n0.887984 0.012728 0.890054 O\n0.894108 0.519362 0.395130 O\n0.895994 0.520426 0.894371 O\n0.108158 0.479647 0.104088 O\n0.107619 0.476490 0.604167 O\n0.097603 0.982369 0.107437 O\n0.096833 0.979061 0.615061 O\n0.615459 0.488985 0.116668 O\n0.609117 0.486692 0.612170 O\n0.589958 0.991958 0.078739 O\n0.584800 0.992515 0.579815 O\n0.012038 0.381282 0.287600 O\n0.016708 0.380638 0.790992 O\n0.003128 0.870443 0.292848 O\n0.004054 0.872673 0.793744 O\n0.496004 0.378837 0.277400 O\n0.487039 0.378102 0.768480 O\n0.516716 0.870234 0.291671 O\n0.516453 0.869517 0.791515 O\n0.486756 0.628507 0.213366 O\n0.488067 0.627731 0.711830 O\n0.992397 0.130069 0.220827 O\n0.999116 0.126484 0.730099 O\n0.993095 0.626919 0.211514 O\n0.992810 0.626720 0.709946 O\n0.218988 0.135319 0.015381 O\n0.241823 0.131413 0.535693 O\n0.233696 0.636171 0.042380 O\n0.233600 0.636240 0.543401 O\n0.757409 0.122594 0.032544 O\n0.749613 0.125827 0.540293 O\n0.745948 0.625888 0.036747 O\n0.745512 0.625165 0.540725 O\n0.291448 0.331464 0.531322 O\n0.277692 0.329219 0.022115 O\n0.282492 0.881772 0.465039 O\n0.282030 0.880122 0.961592 O\n0.743264 0.377867 0.467672 O\n0.748350 0.376405 0.964657 O\n0.745830 0.872650 0.466834 O\n0.747586 0.872741 0.961987 O\n",
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"elements": [
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"Ca",
"Mn",
"Cr",
"O"
],
"chemical_system": "Ca-Cr-Mn-O-Sr",
"density": 4.158483196570186,
"density_atomic": 0.08248006164389642,
"volume": 1842.8696217063039,
"volume_molar": 7.301329121212707,
"formula_full": "Sr4 Ca28 Mn24 Cr8 O88",
"formula_reduced": "SrCa7Mn6Cr2O22",
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"energy": -1180.34399763,
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"updated_at": "2021-11-28T01:35:35.750000Z",
"spacegroup": 1
},
{
"id": "mp-1247668",
"created_at": "2022-09-04T14:44:00.585626Z",
"structure_string": "Ca32 Mn28 Al4 O90\n1.0\n10.887831 0.003382 -0.076352\n0.005266 15.149936 0.002955\n-0.075171 0.002416 10.746709\nCa Mn Al O\n32 28 4 90\ndirect\n0.013340 0.116501 0.495613 Ca\n0.018158 0.115802 0.996952 Ca\n0.021522 0.627892 0.497638 Ca\n0.022128 0.626151 0.994589 Ca\n0.534360 0.124432 0.496045 Ca\n0.526184 0.124751 0.995074 Ca\n0.527427 0.632796 0.508220 Ca\n0.525685 0.625578 0.979236 Ca\n0.484288 0.372639 0.994871 Ca\n0.491071 0.371674 0.506406 Ca\n0.478917 0.873757 0.999761 Ca\n0.479047 0.873171 0.509093 Ca\n0.971454 0.380138 0.002115 Ca\n0.964299 0.382481 0.500420 Ca\n0.977839 0.874456 0.005316 Ca\n0.973803 0.873101 0.504357 Ca\n0.234182 0.379653 0.247354 Ca\n0.232028 0.389756 0.765765 Ca\n0.231497 0.876342 0.244916 Ca\n0.228637 0.873911 0.748370 Ca\n0.729731 0.367089 0.240676 Ca\n0.728355 0.375301 0.748121 Ca\n0.730158 0.875173 0.245244 Ca\n0.727028 0.875312 0.743484 Ca\n0.262530 0.124894 0.238388 Ca\n0.267631 0.116752 0.759253 Ca\n0.245811 0.633383 0.245150 Ca\n0.270337 0.628228 0.754340 Ca\n0.773062 0.120144 0.256934 Ca\n0.776525 0.122933 0.755717 Ca\n0.779771 0.626168 0.256508 Ca\n0.774627 0.626745 0.753679 Ca\n0.003816 0.001848 0.249459 Mn\n0.997326 0.997888 0.750268 Mn\n0.000795 0.497694 0.250178 Mn\n0.996443 0.499250 0.750250 Mn\n0.497550 0.000953 0.745687 Mn\n0.510075 0.489454 0.239513 Mn\n0.500377 0.499725 0.748139 Mn\n0.251111 0.001099 0.002553 Mn\n0.249772 0.500833 0.003148 Mn\n0.240304 0.497917 0.507850 Mn\n0.750265 0.998606 0.996984 Mn\n0.748087 0.999754 0.497861 Mn\n0.751850 0.501235 0.997813 Mn\n0.746756 0.501924 0.499813 Mn\n0.250745 0.242363 0.471949 Mn\n0.249770 0.751016 0.999228 Mn\n0.251324 0.750918 0.498339 Mn\n0.756049 0.246459 0.005988 Mn\n0.750859 0.249682 0.502628 Mn\n0.749828 0.750179 0.000255 Mn\n0.750400 0.750606 0.498342 Mn\n0.998024 0.249369 0.760993 Mn\n0.999602 0.752626 0.250387 Mn\n0.999718 0.750478 0.749688 Mn\n0.498870 0.245106 0.249568 Mn\n0.513662 0.245058 0.753771 Mn\n0.498804 0.760121 0.253693 Mn\n0.499604 0.751347 0.750368 Mn\n0.515086 0.000623 0.230283 Al\n0.228844 0.995109 0.513909 Al\n0.271499 0.246596 0.983281 Al\n0.982167 0.249224 0.269964 Al\n0.105614 0.769713 0.104764 O\n0.106033 0.770388 0.603372 O\n0.601509 0.269203 0.107337 O\n0.604672 0.266858 0.603910 O\n0.601309 0.766596 0.104677 O\n0.603984 0.767702 0.603775 O\n0.407674 0.224888 0.400992 O\n0.400242 0.230520 0.885550 O\n0.392989 0.718280 0.388836 O\n0.394285 0.731481 0.895486 O\n0.894850 0.232171 0.407373 O\n0.899994 0.230007 0.910464 O\n0.894824 0.730227 0.394312 O\n0.894700 0.729157 0.896076 O\n0.135098 0.231846 0.341235 O\n0.155859 0.237126 0.846084 O\n0.141975 0.732421 0.357635 O\n0.145706 0.731291 0.852919 O\n0.649824 0.228399 0.350286 O\n0.657456 0.227729 0.861398 O\n0.642685 0.728342 0.353024 O\n0.644650 0.729013 0.854053 O\n0.347760 0.266108 0.144251 O\n0.353455 0.762017 0.147659 O\n0.355964 0.770978 0.644128 O\n0.868064 0.271074 0.147906 O\n0.861830 0.275675 0.644660 O\n0.854019 0.770507 0.147423 O\n0.854871 0.771841 0.644934 O\n0.355573 0.498429 0.163176 O\n0.360356 0.478434 0.637980 O\n0.356627 0.985127 0.147391 O\n0.356075 0.982578 0.631709 O\n0.852232 0.479835 0.150370 O\n0.850553 0.478509 0.646288 O\n0.857604 0.978288 0.144595 O\n0.852631 0.979208 0.645937 O\n0.153619 0.021218 0.359987 O\n0.142732 0.017664 0.855323 O\n0.155562 0.514691 0.353065 O\n0.148834 0.518773 0.853780 O\n0.637016 0.024088 0.357479 O\n0.643111 0.023467 0.851376 O\n0.625014 0.530788 0.355836 O\n0.647109 0.520275 0.850195 O\n0.392547 0.021732 0.894326 O\n0.394562 0.512916 0.898124 O\n0.893720 0.018987 0.391377 O\n0.892875 0.020405 0.893252 O\n0.896754 0.518122 0.396159 O\n0.897424 0.518512 0.899666 O\n0.105305 0.478741 0.105782 O\n0.096780 0.476616 0.610339 O\n0.106707 0.981404 0.105291 O\n0.097834 0.978754 0.608584 O\n0.604334 0.484977 0.094722 O\n0.602099 0.483271 0.601215 O\n0.610102 0.978481 0.098305 O\n0.602975 0.980650 0.601763 O\n0.017042 0.371756 0.281691 O\n0.015966 0.374322 0.787824 O\n0.012729 0.876526 0.290120 O\n0.010333 0.874680 0.791803 O\n0.500435 0.371857 0.294879 O\n0.501444 0.372101 0.778135 O\n0.497365 0.890686 0.294821 O\n0.508899 0.876245 0.786779 O\n0.482969 0.120102 0.218641 O\n0.482528 0.126335 0.703694 O\n0.486894 0.625208 0.717693 O\n0.993221 0.128614 0.212512 O\n0.994774 0.126750 0.710150 O\n0.998843 0.624755 0.212793 O\n0.989988 0.624891 0.710967 O\n0.233119 0.131638 0.030460 O\n0.236847 0.126920 0.538351 O\n0.238456 0.625009 0.033735 O\n0.244455 0.623667 0.536684 O\n0.741305 0.122897 0.044615 O\n0.744979 0.125578 0.542052 O\n0.738764 0.625835 0.041094 O\n0.743738 0.625840 0.538217 O\n0.265909 0.366581 0.480867 O\n0.253183 0.371060 0.981172 O\n0.263249 0.878309 0.460635 O\n0.262745 0.875923 0.963948 O\n0.749579 0.376801 0.457394 O\n0.757099 0.375675 0.963521 O\n0.756450 0.874946 0.459069 O\n0.760536 0.874588 0.957903 O\n",
"nsites": 154,
"nelements": 4,
"elements": [
"Ca",
"Mn",
"Al",
"O"
],
"chemical_system": "Al-Ca-Mn-O",
"density": 4.092497397605531,
"density_atomic": 0.08687892370647163,
"volume": 1772.5818119053022,
"volume_molar": 6.931647519421801,
"formula_full": "Ca32 Mn28 Al4 O90",
"formula_reduced": "Ca16Mn14Al2O45",
"formula_anonymous": "A2B14C16D45",
"energy": -1180.3217893800002,
"energy_per_atom": -7.664427203766235,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -1071.78778938,
"band_gap": 0.0,
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"total_magnetization": 92.0000024,
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"updated_at": "2021-11-28T01:36:08.722000Z",
"spacegroup": 1
},
{
"id": "mp-1197738",
"created_at": "2022-09-04T14:47:02.975001Z",
"structure_string": "Cu8 H96 C24 S24 Br8 N48\n1.0\n14.039196 0.000000 -0.000000\n0.000000 14.039196 0.000000\n0.000000 0.000000 14.108390\nCu H C S Br N\n8 96 24 24 8 48\ndirect\n0.527934 0.851848 0.333918 Cu\n0.472066 0.148152 0.833918 Cu\n0.351848 0.972066 0.583918 Cu\n0.648152 0.027934 0.083918 Cu\n0.148152 0.472066 0.166082 Cu\n0.851848 0.527934 0.666082 Cu\n0.972066 0.351848 0.416082 Cu\n0.027934 0.648152 0.916082 Cu\n0.745500 0.917365 0.539338 H\n0.254500 0.082635 0.039338 H\n0.417365 0.754500 0.789338 H\n0.582635 0.245500 0.289338 H\n0.082635 0.254500 0.960662 H\n0.917365 0.745500 0.460662 H\n0.754500 0.417365 0.210662 H\n0.245500 0.582635 0.710662 H\n0.681722 0.852509 0.450918 H\n0.318278 0.147491 0.950918 H\n0.352509 0.818278 0.700918 H\n0.647491 0.181722 0.200918 H\n0.147491 0.318278 0.049082 H\n0.852509 0.681722 0.549082 H\n0.818278 0.352509 0.299082 H\n0.181722 0.647491 0.799082 H\n0.669343 0.000123 0.649198 H\n0.330657 0.999877 0.149198 H\n0.500123 0.830657 0.899198 H\n0.499877 0.169343 0.399198 H\n0.999877 0.330657 0.850802 H\n0.000123 0.669343 0.350802 H\n0.830657 0.500123 0.100802 H\n0.169343 0.499877 0.600802 H\n0.543837 0.005564 0.654128 H\n0.456163 0.994436 0.154128 H\n0.505564 0.956163 0.904128 H\n0.494436 0.043837 0.404128 H\n0.994436 0.456163 0.845872 H\n0.005564 0.543837 0.345872 H\n0.956163 0.505564 0.095872 H\n0.043837 0.494436 0.595872 H\n0.361575 0.732570 0.021766 H\n0.638425 0.267430 0.521766 H\n0.232570 0.138425 0.271766 H\n0.767430 0.861575 0.771766 H\n0.267430 0.638425 0.478234 H\n0.732570 0.361575 0.978234 H\n0.138425 0.232570 0.728234 H\n0.861575 0.767430 0.228234 H\n0.281319 0.789162 0.099158 H\n0.718681 0.210838 0.599158 H\n0.289162 0.218681 0.349158 H\n0.710838 0.781319 0.849158 H\n0.210838 0.718681 0.400842 H\n0.789162 0.281319 0.900842 H\n0.218681 0.289162 0.650842 H\n0.781319 0.710838 0.150842 H\n0.512857 0.703070 0.065363 H\n0.487143 0.296930 0.565363 H\n0.203070 0.987143 0.315363 H\n0.796930 0.012857 0.815363 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H\n0.494817 0.630138 0.599893 H\n0.869862 0.994817 0.349893 H\n0.130138 0.005183 0.849893 H\n0.729762 0.569853 0.388968 H\n0.270238 0.430147 0.888968 H\n0.069853 0.770238 0.638968 H\n0.930147 0.229762 0.138968 H\n0.430147 0.270238 0.111032 H\n0.569853 0.729762 0.611032 H\n0.770238 0.069853 0.361032 H\n0.229762 0.930147 0.861032 H\n0.600481 0.928328 0.543975 C\n0.399519 0.071672 0.043975 C\n0.428328 0.899519 0.793975 C\n0.571672 0.100481 0.293975 C\n0.071672 0.399519 0.956025 C\n0.928328 0.600481 0.456025 C\n0.899519 0.428328 0.206025 C\n0.100481 0.571672 0.706025 C\n0.415103 0.767907 0.152486 C\n0.584897 0.232093 0.652486 C\n0.267907 0.084897 0.402486 C\n0.732093 0.915103 0.902486 C\n0.232093 0.584897 0.347514 C\n0.767907 0.415103 0.847514 C\n0.084897 0.267907 0.597514 C\n0.915103 0.732093 0.097514 C\n0.601143 0.632259 0.360574 C\n0.398857 0.367741 0.860574 C\n0.132259 0.898857 0.610574 C\n0.867741 0.101143 0.110574 C\n0.367741 0.398857 0.139426 C\n0.632259 0.601143 0.639426 C\n0.898857 0.132259 0.389426 C\n0.101143 0.867741 0.889426 C\n0.492349 0.897320 0.493058 S\n0.507651 0.102680 0.993058 S\n0.397320 0.007651 0.743058 S\n0.602680 0.992349 0.243058 S\n0.102680 0.507651 0.006942 S\n0.897320 0.492349 0.506942 S\n0.007651 0.397320 0.256942 S\n0.992349 0.602680 0.756942 S\n0.388418 0.817778 0.260536 S\n0.611582 0.182222 0.760536 S\n0.317778 0.111582 0.510536 S\n0.682222 0.888418 0.010536 S\n0.182222 0.611582 0.239464 S\n0.817778 0.388418 0.739464 S\n0.111582 0.317778 0.489464 S\n0.888418 0.682222 0.989464 S\n0.649075 0.740414 0.327256 S\n0.350925 0.259586 0.827256 S\n0.240414 0.850925 0.577256 S\n0.759586 0.149075 0.077256 S\n0.259586 0.350925 0.172744 S\n0.740414 0.649075 0.672744 S\n0.850925 0.240414 0.422744 S\n0.149075 0.759586 0.922744 S\n0.983244 0.853952 0.346749 Br\n0.016756 0.146048 0.846749 Br\n0.353952 0.516756 0.596749 Br\n0.646048 0.483244 0.096749 Br\n0.146048 0.016756 0.153251 Br\n0.853952 0.983244 0.653251 Br\n0.516756 0.353952 0.403251 Br\n0.483244 0.646048 0.903251 Br\n0.682762 0.899592 0.505965 N\n0.317238 0.100408 0.005965 N\n0.399592 0.817238 0.755965 N\n0.600408 0.182762 0.255965 N\n0.100408 0.317238 0.994035 N\n0.899592 0.682762 0.494035 N\n0.817238 0.399592 0.244035 N\n0.182762 0.600408 0.744035 N\n0.604383 0.981562 0.622055 N\n0.395617 0.018438 0.122055 N\n0.481562 0.895617 0.872055 N\n0.518438 0.104383 0.372055 N\n0.018438 0.395617 0.877945 N\n0.981562 0.604383 0.377945 N\n0.895617 0.481562 0.127945 N\n0.104383 0.518438 0.627945 N\n0.347144 0.763603 0.085585 N\n0.652856 0.236397 0.585585 N\n0.263603 0.152856 0.335585 N\n0.736397 0.847144 0.835585 N\n0.236397 0.652856 0.414415 N\n0.763603 0.347144 0.914415 N\n0.152856 0.263603 0.664415 N\n0.847144 0.736397 0.164415 N\n0.500399 0.731896 0.131245 N\n0.499601 0.268104 0.631245 N\n0.231896 0.999601 0.381245 N\n0.768104 0.000399 0.881245 N\n0.268104 0.499601 0.368755 N\n0.731896 0.500399 0.868755 N\n0.999601 0.231896 0.618755 N\n0.000399 0.768104 0.118755 N\n0.507581 0.615767 0.360116 N\n0.492419 0.384233 0.860116 N\n0.115767 0.992419 0.610116 N\n0.884233 0.007581 0.110116 N\n0.384233 0.492419 0.139884 N\n0.615767 0.507581 0.639884 N\n0.992419 0.115767 0.389884 N\n0.007581 0.884233 0.889884 N\n0.658377 0.560818 0.386821 N\n0.341623 0.439182 0.886821 N\n0.060818 0.841623 0.636821 N\n0.939182 0.158377 0.136821 N\n0.439182 0.341623 0.113179 N\n0.560818 0.658377 0.613179 N\n0.841623 0.060818 0.363179 N\n0.158377 0.939182 0.863179 N\n",
"nsites": 208,
"nelements": 6,
"elements": [
"Cu",
"H",
"C",
"S",
"Br",
"N"
],
"chemical_system": "Br-C-Cu-H-N-S",
"density": 1.7762383123946441,
"density_atomic": 0.07479996662573686,
"volume": 2780.7499038165643,
"volume_molar": 8.050993913047986,
"formula_full": "Cu8 H96 C24 S24 Br8 N48",
"formula_reduced": "CuH12C3S3BrN6",
"formula_anonymous": "ABC3D3E6F12",
"energy": -1180.32112607,
"energy_per_atom": -5.674620798413462,
"energy_above_hull": null,
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"formation_energy": null,
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"energy_uncorrected": -1146.64912607,
"band_gap": 2.7517,
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"total_magnetization": 0.0100012,
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"updated_at": "2021-11-28T01:37:50.528000Z",
"spacegroup": 96
},
{
"id": "mp-1099903",
"created_at": "2022-09-04T14:46:28.789221Z",
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"nsites": 144,
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"elements": [
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],
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"formula_full": "K20 Na12 Ta24 Nb8 O80",
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"updated_at": "2021-11-28T01:37:37.604000Z",
"spacegroup": 1
},
{
"id": "mp-850091",
"created_at": "2022-09-04T14:47:20.512509Z",
"structure_string": "Li9 Nb10 Cr6 P24 O96\n1.0\n8.761777 0.000436 -0.003222\n0.000452 8.844140 0.003631\n-0.009068 0.010080 24.525321\nLi Nb Cr P O\n9 10 6 24 96\ndirect\n0.999105 0.974343 0.993504 Li\n0.998721 0.526151 0.494444 Li\n0.467615 0.966912 0.713745 Li\n0.499384 0.503854 0.998338 Li\n0.499738 0.996459 0.497633 Li\n0.535161 0.035022 0.287232 Li\n0.533743 0.467114 0.786811 Li\n0.964664 0.534070 0.287601 Li\n0.963454 0.962222 0.787415 Li\n0.004952 0.210087 0.320073 Nb\n0.004832 0.288915 0.819988 Nb\n0.495973 0.785270 0.823437 Nb\n0.495292 0.710937 0.321105 Nb\n0.500908 0.222866 0.179055 Nb\n0.501278 0.286221 0.678221 Nb\n0.002046 0.725705 0.179886 Nb\n0.000937 0.774248 0.679121 Nb\n0.000436 0.212016 0.566129 Nb\n0.001362 0.288231 0.065685 Nb\n0.998825 0.787089 0.431913 Cr\n0.999265 0.713769 0.932257 Cr\n0.500334 0.286530 0.432607 Cr\n0.500283 0.211722 0.932866 Cr\n0.500402 0.714403 0.565452 Cr\n0.499742 0.785392 0.066251 Cr\n0.139408 0.353851 0.199239 P\n0.140295 0.142418 0.699777 P\n0.157203 0.643494 0.050271 P\n0.157671 0.857367 0.550026 P\n0.208915 0.501425 0.381100 P\n0.208117 0.998042 0.880689 P\n0.291756 0.002625 0.381005 P\n0.289690 0.496830 0.881538 P\n0.353340 0.130312 0.050188 P\n0.351449 0.368524 0.549500 P\n0.365397 0.651487 0.697495 P\n0.365791 0.853693 0.196980 P\n0.640844 0.148855 0.802317 P\n0.641550 0.354340 0.303257 P\n0.654125 0.631948 0.449803 P\n0.655793 0.866928 0.951019 P\n0.709213 0.509843 0.120901 P\n0.707512 0.990171 0.620939 P\n0.782811 -0.000010 0.120374 P\n0.785230 0.499477 0.619926 P\n0.840919 0.129785 0.447312 P\n0.841991 0.371263 0.947175 P\n0.857527 0.645399 0.803669 P\n0.856944 0.852823 0.303006 P\n0.071973 0.743760 0.009618 O\n0.071216 0.757074 0.509623 O\n0.076652 0.242899 0.242294 O\n0.080139 0.253786 0.743443 O\n0.083235 0.305140 0.142654 O\n0.084981 0.196425 0.643757 O\n0.086542 0.517165 0.213230 O\n0.078730 0.981709 0.713971 O\n0.103805 0.692890 0.108345 O\n0.105963 0.807742 0.608325 O\n0.100622 0.421014 0.338883 O\n0.096232 0.085077 0.840337 O\n0.109825 0.589249 0.421393 O\n0.106015 0.913647 0.921020 O\n0.109163 0.473516 0.044006 O\n0.109197 0.027024 0.544178 O\n0.175798 0.151897 0.046585 O\n0.174290 0.348924 0.545424 O\n0.188241 0.846910 0.200901 O\n0.188340 0.657069 0.701582 O\n0.187181 0.606886 0.910552 O\n0.187088 0.893790 0.410437 O\n0.201845 0.111995 0.342294 O\n0.192768 0.386283 0.844627 O\n0.305698 0.612828 0.344380 O\n0.296820 0.889367 0.842209 O\n0.311046 0.107145 0.910704 O\n0.311764 0.392332 0.410586 O\n0.315642 0.343904 0.200738 O\n0.317018 0.138202 0.702016 O\n0.330793 0.644010 0.044576 O\n0.331285 0.856571 0.544153 O\n0.382446 0.535830 0.543451 O\n0.382027 0.963300 0.043367 O\n0.392309 0.087104 0.421564 O\n0.388733 0.409291 0.921859 O\n0.398372 0.576519 0.839049 O\n0.402848 0.915831 0.340663 O\n0.402029 0.183469 0.109157 O\n0.398061 0.312883 0.608813 O\n0.417970 0.019528 0.211361 O\n0.418409 0.489820 0.714114 O\n0.423618 0.704816 0.642794 O\n0.424437 0.800168 0.142925 O\n0.425977 0.752845 0.244414 O\n0.424866 0.764293 0.742193 O\n0.431176 0.238870 0.010444 O\n0.429845 0.260644 0.510009 O\n0.570784 0.740681 0.488581 O\n0.572114 0.758047 0.989552 O\n0.579366 0.244711 0.257734 O\n0.582325 0.264409 0.758202 O\n0.584799 0.203560 0.857052 O\n0.583321 0.290505 0.356419 O\n0.585564 0.517930 0.291421 O\n0.584523 0.988332 0.785995 O\n0.597226 0.683493 0.390431 O\n0.601084 0.813207 0.891408 O\n0.605371 0.411016 0.158616 O\n0.599545 0.076635 0.661016 O\n0.610176 0.589431 0.079216 O\n0.612754 0.910063 0.577826 O\n0.614842 0.465713 0.456214 O\n0.614810 0.033099 0.956960 O\n0.668880 0.145618 0.454175 O\n0.669608 0.353545 0.953501 O\n0.680612 0.638561 0.799325 O\n0.678938 0.851408 0.298877 O\n0.684499 0.601765 0.586457 O\n0.684942 0.897855 0.086186 O\n0.686956 0.110007 0.156313 O\n0.697438 0.387651 0.656710 O\n0.805632 0.612597 0.158236 O\n0.805731 0.884276 0.656933 O\n0.813465 0.103759 0.591306 O\n0.816529 0.400323 0.089808 O\n0.819184 0.146961 0.798228 O\n0.818397 0.357876 0.298024 O\n0.829019 0.646754 0.453585 O\n0.830182 0.853467 0.954972 O\n0.885897 0.965926 0.455733 O\n0.885990 0.534505 0.956085 O\n0.887336 0.093164 0.082007 O\n0.890624 0.410551 0.580594 O\n0.894402 0.586570 0.658927 O\n0.890164 0.914751 0.160333 O\n0.899643 0.188939 0.390437 O\n0.900985 0.315076 0.890162 O\n0.905105 0.016736 0.289643 O\n0.914140 0.481640 0.791838 O\n0.914135 0.706688 0.857408 O\n0.914361 0.792694 0.357068 O\n0.917130 0.738903 0.258811 O\n0.917957 0.756403 0.758900 O\n0.923737 0.235396 0.489362 O\n0.925602 0.264122 0.988771 O\n",
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],
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"formula_full": "Li9 Nb10 Cr6 P24 O96",
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"updated_at": "2021-11-28T01:38:07.478000Z",
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}
]
}