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{
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"elements": [
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"formula_full": "Y8 H24 S24 O96",
"formula_reduced": "YH3(SO4)3",
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"updated_at": "2021-11-28T01:34:41.036000Z",
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},
{
"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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"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-686482",
"created_at": "2022-09-04T14:42:52.401342Z",
"structure_string": "K16 Y8 Ti8 P24 O96\n1.0\n10.299392 0.000000 0.000000\n-0.010633 10.354277 0.000000\n-0.019909 -0.003962 20.600979\nK Y Ti P O\n16 8 8 24 96\ndirect\n0.070875 0.923776 0.030905 K\n0.072630 0.930431 0.534333 K\n0.703784 0.799155 0.398052 K\n0.704230 0.799992 0.897419 K\n0.300739 0.699449 0.147055 K\n0.296521 0.704562 0.646287 K\n0.928416 0.574681 0.281279 K\n0.932029 0.575181 0.780955 K\n0.427776 0.439842 0.464318 K\n0.434253 0.434499 0.966042 K\n0.800798 0.292250 0.101260 K\n0.797029 0.294660 0.600488 K\n0.199526 0.207420 0.351851 K\n0.199488 0.203655 0.850394 K\n0.560862 0.067429 0.715123 K\n0.564857 0.065989 0.214774 K\n0.914388 0.918691 0.206424 Y\n0.915321 0.916190 0.708786 Y\n0.349657 0.855185 0.325898 Y\n0.347655 0.855115 0.824369 Y\n0.654088 0.643443 0.074846 Y\n0.083310 0.583139 0.455469 Y\n0.086982 0.582094 0.956596 Y\n0.420930 0.088654 0.538645 Y\n0.646680 0.641422 0.572307 Ti\n0.586822 0.415463 0.290281 Ti\n0.584357 0.415142 0.792031 Ti\n0.145395 0.350956 0.178413 Ti\n0.139276 0.353300 0.676875 Ti\n0.850842 0.146422 0.428633 Ti\n0.855679 0.148505 0.928046 Ti\n0.414039 0.086402 0.041460 Ti\n0.726230 0.972782 0.056189 P\n0.737450 0.953453 0.558812 P\n0.033112 0.890856 0.370838 P\n0.030927 0.885218 0.873019 P\n0.385673 0.758084 0.484251 P\n0.379104 0.779025 0.984764 P\n0.623941 0.722572 0.235008 P\n0.624602 0.719132 0.728655 P\n0.970539 0.612000 0.121335 P\n0.959224 0.616831 0.617848 P\n0.273665 0.527363 0.306217 P\n0.271736 0.527824 0.805901 P\n0.765644 0.456247 0.930519 P\n0.754997 0.457210 0.435634 P\n0.457048 0.364428 0.136206 P\n0.460571 0.382099 0.637814 P\n0.128616 0.259233 0.021815 P\n0.115905 0.261261 0.521030 P\n0.873093 0.243249 0.273145 P\n0.869965 0.240051 0.771819 P\n0.547385 0.140553 0.379846 P\n0.544440 0.135322 0.886533 P\n0.235718 0.043054 0.180915 P\n0.230309 0.049390 0.684974 P\n0.100627 0.992147 0.163302 O\n0.095713 0.997826 0.667233 O\n0.940856 0.999357 0.397192 O\n0.937222 0.993327 0.899622 O\n0.794738 0.991135 0.121813 O\n0.832571 0.977658 0.614624 O\n0.298992 0.965940 0.236297 O\n0.284919 0.984294 0.746055 O\n0.173351 0.942156 0.375102 O\n0.171230 0.935873 0.878303 O\n0.364769 0.926432 0.002746 O\n0.352829 0.895805 0.505233 O\n0.994113 0.859168 0.301072 O\n0.994514 0.853314 0.802880 O\n0.757164 0.787201 0.242599 O\n0.735757 0.832868 0.031826 O\n0.751144 0.790101 0.744766 O\n0.734863 0.805832 0.541245 O\n0.530656 0.788942 0.281768 O\n0.511029 0.787808 0.761809 O\n0.434993 0.753598 0.413683 O\n0.432277 0.768737 0.914911 O\n0.012574 0.772396 0.414653 O\n0.006528 0.767107 0.916182 O\n0.983899 0.729103 0.664666 O\n0.991998 0.733066 0.163009 O\n0.572421 0.730728 0.165068 O\n0.597524 0.721949 0.653910 O\n0.470229 0.712379 0.032720 O\n0.495935 0.704129 0.529872 O\n0.264651 0.667988 0.282760 O\n0.269857 0.667102 0.494723 O\n0.261974 0.668437 0.782684 O\n0.244942 0.715628 0.991808 O\n0.010929 0.649513 0.550427 O\n0.006066 0.640148 0.050728 O\n0.639632 0.575972 0.253893 O\n0.638730 0.577144 0.752703 O\n0.830935 0.558606 0.126623 O\n0.812399 0.578312 0.614206 O\n0.694341 0.535472 0.493390 O\n0.701489 0.532184 0.985881 O\n0.201304 0.507310 0.370561 O\n0.201987 0.506870 0.870767 O\n0.066049 0.506915 0.149228 O\n0.036034 0.499326 0.647057 O\n0.900477 0.507440 0.912995 O\n0.888655 0.512106 0.417570 O\n0.417550 0.484262 0.314260 O\n0.416480 0.486808 0.814958 O\n0.535364 0.468785 0.100978 O\n0.541013 0.492111 0.605182 O\n0.673753 0.473620 0.870949 O\n0.660860 0.473493 0.377012 O\n0.207467 0.434280 0.256547 O\n0.204164 0.438444 0.755040 O\n0.311092 0.405962 0.137866 O\n0.313664 0.419361 0.636934 O\n0.148673 0.395784 0.495676 O\n0.163754 0.393045 0.995612 O\n0.511680 0.342334 0.205836 O\n0.510229 0.358010 0.708597 O\n0.756451 0.338704 0.266618 O\n0.750005 0.331009 0.765223 O\n0.763903 0.312856 0.456861 O\n0.773839 0.311875 0.952393 O\n0.984912 0.302244 0.230930 O\n0.981210 0.301164 0.730358 O\n0.083730 0.265458 0.094050 O\n0.083124 0.266078 0.595139 O\n0.471292 0.237982 0.095850 O\n0.486874 0.258971 0.598619 O\n0.536067 0.255380 0.331880 O\n0.529010 0.260050 0.844534 O\n0.916758 0.236952 0.345707 O\n0.916220 0.232755 0.843941 O\n0.994099 0.205030 0.484880 O\n0.018582 0.197173 0.979751 O\n0.250106 0.170157 0.014849 O\n0.228745 0.168971 0.507426 O\n0.227370 0.187468 0.202959 O\n0.222864 0.197723 0.701814 O\n0.495727 0.181032 0.446597 O\n0.490069 0.161121 0.955838 O\n0.835378 0.110207 0.246321 O\n0.832898 0.106831 0.745112 O\n0.692600 0.097425 0.383202 O\n0.690942 0.094617 0.888275 O\n0.793809 0.066487 0.007424 O\n0.788182 0.033145 0.499373 O\n0.327048 0.026538 0.121134 O\n0.324664 0.026493 0.629069 O\n0.468043 0.029585 0.350669 O\n0.470028 0.026984 0.852204 O\n0.582121 0.015581 0.063583 O\n0.602576 0.002476 0.577107 O\n",
"nsites": 152,
"nelements": 5,
"elements": [
"K",
"Y",
"Ti",
"P",
"O"
],
"chemical_system": "K-O-P-Ti-Y",
"density": 3.0226557705411015,
"density_atomic": 0.06918697798136536,
"volume": 2196.945211871218,
"volume_molar": 8.70415349203717,
"formula_full": "K16 Y8 Ti8 P24 O96",
"formula_reduced": "K2YTi(PO4)3",
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"energy": -1207.74752488,
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"updated_at": "2021-11-28T01:35:51.514000Z",
"spacegroup": 1
},
{
"id": "mp-1247692",
"created_at": "2022-09-04T14:46:54.850176Z",
"structure_string": "Sr12 Ca20 Mn32 O88\n1.0\n10.931451 -0.034680 -0.083093\n-0.046609 15.706559 0.003508\n-0.081118 0.001648 10.902846\nSr Ca Mn O\n12 20 32 88\ndirect\n0.000422 0.115311 0.498518 Sr\n0.000414 0.115573 0.998198 Sr\n0.007737 0.626969 0.497542 Sr\n0.499392 0.387922 0.002027 Sr\n0.498340 0.387664 0.502500 Sr\n0.499416 0.862786 0.000923 Sr\n0.239729 0.389284 0.256274 Sr\n0.239247 0.388900 0.754970 Sr\n0.233659 0.871302 0.251973 Sr\n0.232334 0.113748 0.244564 Sr\n0.231159 0.114925 0.747404 Sr\n0.261234 0.628736 0.254182 Sr\n0.014627 0.626957 0.995836 Ca\n0.538953 0.127072 0.485767 Ca\n0.540314 0.126777 0.985978 Ca\n0.519381 0.625128 0.497132 Ca\n0.521148 0.625244 0.998305 Ca\n0.495776 0.855953 0.502037 Ca\n0.965081 0.387491 0.998597 Ca\n0.965599 0.388167 0.495738 Ca\n0.974036 0.871363 0.008891 Ca\n0.971943 0.871358 0.506431 Ca\n0.222843 0.870233 0.749947 Ca\n0.747795 0.394084 0.254500 Ca\n0.746812 0.393403 0.751645 Ca\n0.750130 0.859350 0.254706 Ca\n0.745729 0.859813 0.751371 Ca\n0.269896 0.628588 0.759197 Ca\n0.777291 0.116832 0.249915 Ca\n0.777943 0.117163 0.752486 Ca\n0.763635 0.625853 0.252482 Ca\n0.768430 0.625602 0.754616 Ca\n0.992261 0.991699 0.254124 Mn\n0.990860 0.990019 0.753784 Mn\n-0.000454 0.502455 0.246227 Mn\n0.001409 0.503078 0.749537 Mn\n0.514190 0.984158 0.235610 Mn\n0.510794 0.983248 0.731591 Mn\n0.499804 0.506316 0.250497 Mn\n0.499755 0.507027 0.750106 Mn\n0.241728 0.994302 0.007402 Mn\n0.243494 0.994209 0.513509 Mn\n0.249078 0.507058 0.002071 Mn\n0.248252 0.507955 0.505662 Mn\n0.747939 0.998179 0.996470 Mn\n0.743900 0.997628 0.496516 Mn\n0.749591 0.505131 0.001579 Mn\n0.747731 0.504540 0.502152 Mn\n0.262838 0.240800 0.963977 Mn\n0.263388 0.239059 0.464172 Mn\n0.250594 0.750663 0.999902 Mn\n0.250201 0.751990 0.507840 Mn\n0.752345 0.250905 0.005513 Mn\n0.751448 0.250247 0.506481 Mn\n0.752248 0.747062 0.000911 Mn\n0.748693 0.747652 0.501289 Mn\n0.985155 0.254959 0.259603 Mn\n0.985192 0.256253 0.759564 Mn\n0.000077 0.749063 0.249810 Mn\n0.001638 0.748501 0.752201 Mn\n0.527866 0.258136 0.257895 Mn\n0.527102 0.258597 0.758415 Mn\n0.501585 0.745916 0.253295 Mn\n0.500612 0.745412 0.752038 Mn\n0.107992 0.770703 0.104115 O\n0.107651 0.776004 0.608641 O\n0.585745 0.250375 0.098324 O\n0.584567 0.250340 0.598921 O\n0.617710 0.763331 0.118079 O\n0.611146 0.762003 0.611222 O\n0.404940 0.211442 0.358147 O\n0.405200 0.212483 0.860459 O\n0.397148 0.732102 0.398487 O\n0.397750 0.728041 0.894472 O\n0.898045 0.243423 0.415797 O\n0.899050 0.244048 0.915813 O\n0.884095 0.735156 0.385248 O\n0.892911 0.730519 0.892792 O\n0.147781 0.244177 0.333079 O\n0.147777 0.246258 0.831897 O\n0.140770 0.739715 0.361165 O\n0.148802 0.736984 0.851285 O\n0.655152 0.216927 0.354215 O\n0.655526 0.217278 0.853963 O\n0.641184 0.726658 0.361186 O\n0.643802 0.727224 0.859094 O\n0.362608 0.766373 0.142243 O\n0.357862 0.771390 0.649596 O\n0.847084 0.276226 0.150984 O\n0.847890 0.276723 0.650973 O\n0.863153 0.768473 0.137054 O\n0.861788 0.766759 0.639216 O\n0.361529 0.491734 0.138771 O\n0.360635 0.491127 0.640998 O\n0.361638 0.996241 0.152358 O\n0.352682 0.992948 0.665557 O\n0.860913 0.482699 0.136638 O\n0.861538 0.484428 0.637574 O\n0.849172 0.978360 0.143585 O\n0.845408 0.977549 0.644357 O\n0.139998 0.008252 0.369524 O\n0.137330 0.008000 0.866693 O\n0.139895 0.513124 0.360586 O\n0.145498 0.517232 0.854674 O\n0.626918 0.029635 0.347650 O\n0.623230 0.027865 0.846513 O\n0.638802 0.520183 0.361298 O\n0.641400 0.521101 0.859625 O\n0.390133 0.515286 0.391578 O\n0.392272 0.517469 0.891131 O\n0.879405 0.012873 0.388810 O\n0.879944 0.013076 0.887409 O\n0.884380 0.510090 0.385527 O\n0.891624 0.515798 0.892599 O\n0.107342 0.482084 0.104659 O\n0.106354 0.480019 0.607081 O\n0.100903 0.983122 0.120027 O\n0.098503 0.980106 0.619870 O\n0.616552 0.490324 0.116500 O\n0.615313 0.490898 0.616019 O\n0.598521 0.999151 0.087879 O\n0.586989 0.993685 0.579234 O\n0.004150 0.377238 0.277410 O\n0.002107 0.379348 0.782190 O\n0.993730 0.872003 0.287973 O\n0.997379 0.869808 0.791780 O\n0.499870 0.378206 0.267221 O\n0.500531 0.378913 0.767624 O\n0.512492 0.870455 0.288342 O\n0.520198 0.868487 0.777726 O\n0.496005 0.626885 0.214311 O\n0.489424 0.626895 0.712011 O\n0.993831 0.130877 0.226659 O\n0.993966 0.132235 0.725879 O\n0.993598 0.624376 0.216956 O\n0.992257 0.624781 0.723820 O\n0.249214 0.126556 0.018301 O\n0.253999 0.125399 0.521830 O\n0.235452 0.630690 0.025735 O\n0.240952 0.632368 0.538863 O\n0.754934 0.125707 0.035607 O\n0.751257 0.124295 0.539218 O\n0.746802 0.625449 0.036347 O\n0.748954 0.625622 0.535399 O\n0.269258 0.352183 0.504179 O\n0.268915 0.354862 0.001852 O\n0.282148 0.881199 0.475131 O\n0.273034 0.879868 0.963924 O\n0.740334 0.374547 0.470559 O\n0.741836 0.375919 0.967598 O\n0.744610 0.873769 0.467747 O\n0.747515 0.873418 0.965973 O\n",
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"elements": [
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"Mn",
"O"
],
"chemical_system": "Ca-Mn-O-Sr",
"density": 4.452389549635424,
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"volume": 1871.845840462552,
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"formula_full": "Sr12 Ca20 Mn32 O88",
"formula_reduced": "Sr3Ca5Mn8O22",
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"updated_at": "2021-11-28T01:37:40.668000Z",
"spacegroup": 1
},
{
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"created_at": "2022-09-04T14:40:52.532219Z",
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"elements": [
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"formula_full": "Al8 B24 H112 N8",
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"updated_at": "2021-11-28T01:35:21.506000Z",
"spacegroup": 14
},
{
"id": "mp-1247694",
"created_at": "2022-09-04T14:45:20.576574Z",
"structure_string": "Ca32 Ti4 Mn28 O88\n1.0\n10.876213 -0.021346 -0.094602\n-0.029005 15.542293 0.022707\n-0.092300 0.015439 10.857113\nCa Ti Mn O\n32 4 28 88\ndirect\n0.998379 0.107603 0.507405 Ca\n0.987459 0.115784 0.013049 Ca\n0.019524 0.627538 0.500800 Ca\n0.018003 0.626094 0.995216 Ca\n0.541668 0.127262 0.480058 Ca\n0.546484 0.124195 0.986538 Ca\n0.521926 0.625014 0.500673 Ca\n0.522873 0.624066 0.998631 Ca\n0.496972 0.391198 0.999548 Ca\n0.492837 0.393212 0.499825 Ca\n0.495056 0.857587 0.003248 Ca\n0.495691 0.857115 0.495870 Ca\n0.966150 0.387274 0.999419 Ca\n0.966227 0.390412 0.505404 Ca\n0.968218 0.866947 0.004306 Ca\n0.968928 0.870692 0.515312 Ca\n0.233113 0.394406 0.258835 Ca\n0.235323 0.399101 0.760016 Ca\n0.229444 0.862767 0.259713 Ca\n0.227272 0.870244 0.747335 Ca\n0.733872 0.387746 0.250081 Ca\n0.731585 0.388276 0.754298 Ca\n0.730499 0.863766 0.248497 Ca\n0.737580 0.861392 0.750248 Ca\n0.225985 0.120089 0.243890 Ca\n0.221496 0.111411 0.722771 Ca\n0.271096 0.627442 0.261568 Ca\n0.269150 0.628518 0.758180 Ca\n0.777011 0.116659 0.250942 Ca\n0.781734 0.123527 0.753943 Ca\n0.769095 0.625510 0.256821 Ca\n0.771077 0.624589 0.756282 Ca\n0.990306 0.986990 0.261237 Ti\n0.230234 0.993394 0.011770 Ti\n0.264823 0.232811 0.934790 Ti\n0.988917 0.255863 0.274229 Ti\n0.992266 0.994708 0.754775 Mn\n0.000772 0.503288 0.252595 Mn\n0.000826 0.503060 0.751166 Mn\n0.503457 0.993014 0.234139 Mn\n0.507145 0.986259 0.735179 Mn\n0.497850 0.504139 0.251733 Mn\n0.498431 0.503954 0.753265 Mn\n0.243210 0.996205 0.505414 Mn\n0.249939 0.507297 0.008323 Mn\n0.251002 0.502708 0.504732 Mn\n0.745517 0.995862 0.992335 Mn\n0.741608 0.998117 0.498767 Mn\n0.749924 0.503632 0.004476 Mn\n0.748719 0.503968 0.502809 Mn\n0.266420 0.244922 0.453324 Mn\n0.250532 0.749716 0.006190 Mn\n0.252019 0.749560 0.506130 Mn\n0.756259 0.250837 0.004037 Mn\n0.749290 0.252264 0.506223 Mn\n0.750662 0.745934 0.002088 Mn\n0.750316 0.746911 0.502269 Mn\n0.990599 0.257023 0.755209 Mn\n0.000648 0.746015 0.252659 Mn\n0.002904 0.748794 0.753412 Mn\n0.522232 0.255255 0.253117 Mn\n0.515530 0.253246 0.751793 Mn\n0.499327 0.746301 0.252885 Mn\n0.499316 0.746245 0.754270 Mn\n0.108657 0.776413 0.107663 O\n0.108524 0.773925 0.606735 O\n0.586705 0.258215 0.093073 O\n0.578714 0.257421 0.582165 O\n0.610492 0.763383 0.112562 O\n0.608840 0.765314 0.614239 O\n0.404837 0.194890 0.344995 O\n0.394999 0.178705 0.853294 O\n0.395912 0.728822 0.399567 O\n0.396933 0.729277 0.901871 O\n0.922580 0.239621 0.426437 O\n0.912113 0.239910 0.921109 O\n0.895059 0.728434 0.394074 O\n0.895293 0.730176 0.895536 O\n0.162029 0.253506 0.291976 O\n0.171281 0.249491 0.793267 O\n0.148939 0.733357 0.355258 O\n0.149509 0.734417 0.856235 O\n0.664589 0.223861 0.346195 O\n0.659334 0.225459 0.857987 O\n0.642941 0.727890 0.358826 O\n0.644510 0.725847 0.858731 O\n0.356782 0.773194 0.146784 O\n0.356698 0.771400 0.649962 O\n0.858512 0.271171 0.157307 O\n0.841740 0.276284 0.657472 O\n0.858926 0.769768 0.145109 O\n0.860139 0.768848 0.643816 O\n0.356969 0.482484 0.145802 O\n0.356806 0.485489 0.645976 O\n0.353925 0.022913 0.133121 O\n0.348484 0.996766 0.661191 O\n0.859108 0.481152 0.145836 O\n0.857595 0.481719 0.645405 O\n0.854149 0.979524 0.146277 O\n0.844670 0.977835 0.647761 O\n0.148070 0.006465 0.354397 O\n0.146309 0.022315 0.865862 O\n0.148058 0.519274 0.355475 O\n0.147742 0.518291 0.858308 O\n0.635268 0.028100 0.348335 O\n0.632408 0.029442 0.842364 O\n0.643049 0.520039 0.358023 O\n0.642452 0.519591 0.859838 O\n0.394906 0.520232 0.398215 O\n0.392545 0.515709 0.899059 O\n0.888248 0.011139 0.395274 O\n0.890240 0.016214 0.894041 O\n0.896732 0.520639 0.396372 O\n0.894930 0.517357 0.896003 O\n0.108476 0.474450 0.107659 O\n0.108890 0.478038 0.607606 O\n0.101445 0.976164 0.110810 O\n0.095897 0.984238 0.616002 O\n0.609217 0.484671 0.114167 O\n0.608301 0.485419 0.613782 O\n0.597460 0.988516 0.081228 O\n0.585603 0.991845 0.579189 O\n0.004356 0.380321 0.290141 O\n0.013777 0.378710 0.786012 O\n0.003316 0.869948 0.293377 O\n0.007739 0.871656 0.792228 O\n0.496886 0.376338 0.282288 O\n0.495196 0.377345 0.781232 O\n0.504952 0.870794 0.281701 O\n0.512352 0.871247 0.792104 O\n0.486229 0.624716 0.211843 O\n0.485959 0.626067 0.714561 O\n0.996535 0.127569 0.232246 O\n0.996474 0.134212 0.716123 O\n0.992988 0.625263 0.209446 O\n0.994281 0.624704 0.715380 O\n0.200736 0.152341 0.036909 O\n0.228979 0.127397 0.514947 O\n0.235313 0.631320 0.044611 O\n0.237024 0.627366 0.541913 O\n0.756093 0.125442 0.038378 O\n0.752426 0.124893 0.537858 O\n0.745748 0.623852 0.040853 O\n0.743264 0.625145 0.540640 O\n0.273187 0.368056 0.478849 O\n0.289642 0.339817 0.991490 O\n0.280500 0.880070 0.467534 O\n0.277974 0.886290 0.965957 O\n0.748947 0.377254 0.465760 O\n0.748281 0.376250 0.970711 O\n0.745839 0.873108 0.464555 O\n0.749202 0.871472 0.964423 O\n",
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"formula_full": "Ca32 Ti4 Mn28 O88",
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},
{
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"elements": [
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},
{
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{
"id": "mp-1247717",
"created_at": "2022-09-04T14:41:20.228176Z",
"structure_string": "Ca32 Mn24 Al8 O88\n1.0\n10.824257 -0.016325 -0.060800\n-0.022623 15.228153 0.045775\n-0.059590 0.032394 10.760565\nCa Mn Al O\n32 24 8 88\ndirect\n0.010276 0.112635 0.500502 Ca\n0.021339 0.120764 0.991920 Ca\n0.021050 0.627842 0.501667 Ca\n0.023600 0.626142 0.995569 Ca\n0.522131 0.127400 0.505432 Ca\n0.525352 0.121649 0.975284 Ca\n0.520844 0.625305 0.499390 Ca\n0.527052 0.629404 0.996009 Ca\n0.496076 0.365729 0.005768 Ca\n0.476717 0.382500 0.509064 Ca\n0.499439 0.874587 0.978502 Ca\n0.481757 0.872484 0.508247 Ca\n0.970195 0.379724 0.001629 Ca\n0.974298 0.387027 0.508629 Ca\n0.982780 0.874804 0.011068 Ca\n0.973018 0.873081 0.507151 Ca\n0.229604 0.385018 0.257170 Ca\n0.239785 0.378637 0.744256 Ca\n0.227860 0.881244 0.242490 Ca\n0.239554 0.877703 0.758780 Ca\n0.729705 0.385249 0.249677 Ca\n0.727765 0.374906 0.752040 Ca\n0.739564 0.866814 0.242177 Ca\n0.726688 0.874913 0.742177 Ca\n0.248068 0.120100 0.251955 Ca\n0.273789 0.119621 0.735937 Ca\n0.265805 0.620936 0.257653 Ca\n0.256378 0.630897 0.747281 Ca\n0.755721 0.119479 0.255393 Ca\n0.765115 0.119258 0.754232 Ca\n0.777340 0.626365 0.255502 Ca\n0.777087 0.624321 0.757552 Ca\n0.997096 0.993722 0.254337 Mn\n0.998675 0.997921 0.754316 Mn\n0.998383 0.501976 0.252390 Mn\n0.006761 0.499073 0.753865 Mn\n0.496471 0.501721 0.247007 Mn\n0.505371 0.500548 0.742823 Mn\n0.258894 0.004209 0.003688 Mn\n0.248947 0.500254 0.501471 Mn\n0.751062 0.997529 0.994801 Mn\n0.742919 0.000036 0.500322 Mn\n0.748688 0.501166 0.004201 Mn\n0.751128 0.501177 0.498752 Mn\n0.253140 0.745204 0.998236 Mn\n0.250645 0.753915 0.496872 Mn\n0.753286 0.243371 0.004234 Mn\n0.752628 0.251183 0.504787 Mn\n0.752947 0.749415 0.998426 Mn\n0.751959 0.747871 0.500827 Mn\n0.992306 0.249099 0.755464 Mn\n0.004901 0.747398 0.252839 Mn\n0.001474 0.752217 0.750387 Mn\n0.499318 0.248890 0.743675 Mn\n0.506564 0.746981 0.254491 Mn\n0.499170 0.749059 0.747931 Mn\n0.510353 0.981536 0.227134 Al\n0.497807 0.999059 0.741456 Al\n0.230066 0.995705 0.514349 Al\n0.232975 0.493778 0.016956 Al\n0.251647 0.253793 0.954914 Al\n0.270545 0.240796 0.469926 Al\n0.985767 0.265340 0.283785 Al\n0.518300 0.261475 0.272328 Al\n0.116748 0.767327 0.113576 O\n0.103979 0.770396 0.600419 O\n0.561241 0.242374 0.117942 O\n0.605946 0.275975 0.603352 O\n0.602171 0.768897 0.102162 O\n0.599357 0.762983 0.600146 O\n0.392489 0.216650 0.356082 O\n0.395872 0.229373 0.886895 O\n0.390924 0.727483 0.389810 O\n0.401549 0.733283 0.899288 O\n0.899203 0.228126 0.411539 O\n0.900534 0.233562 0.900845 O\n0.897449 0.729186 0.397397 O\n0.897027 0.727893 0.896422 O\n0.136345 0.232069 0.337319 O\n0.153318 0.234585 0.823355 O\n0.148395 0.728151 0.354205 O\n0.144347 0.735827 0.851695 O\n0.653480 0.233406 0.356879 O\n0.646543 0.232325 0.853252 O\n0.653216 0.727727 0.357781 O\n0.646446 0.730903 0.850507 O\n0.359373 0.263512 0.625603 O\n0.349717 0.769872 0.646208 O\n0.893303 0.243941 0.149190 O\n0.861037 0.278718 0.644192 O\n0.859285 0.768133 0.142750 O\n0.855074 0.772384 0.646900 O\n0.360247 0.477272 0.133557 O\n0.357147 0.479586 0.642735 O\n0.366021 0.014099 0.163238 O\n0.359631 0.989551 0.627022 O\n0.854372 0.480026 0.148252 O\n0.858189 0.479486 0.649716 O\n0.855956 0.983955 0.145082 O\n0.858782 0.979647 0.646132 O\n0.139110 0.015613 0.363832 O\n0.149478 0.025188 0.863044 O\n0.148779 0.515621 0.352756 O\n0.163169 0.512621 0.859167 O\n0.590027 0.037573 0.345652 O\n0.643156 0.012881 0.852464 O\n0.646077 0.521356 0.349905 O\n0.637332 0.520895 0.862086 O\n0.394275 0.015548 0.888381 O\n0.392621 0.517232 0.394846 O\n0.881264 0.025556 0.383877 O\n0.894905 0.021687 0.895439 O\n0.900074 0.523052 0.396835 O\n0.899693 0.513200 0.898562 O\n0.100259 0.475563 0.111377 O\n0.109856 0.479782 0.606976 O\n0.108407 0.998000 0.113402 O\n0.101670 0.980027 0.613832 O\n0.602689 0.479542 0.107747 O\n0.612444 0.481461 0.599574 O\n0.609885 0.977289 0.098929 O\n0.603531 0.983611 0.602392 O\n0.004977 0.379048 0.290818 O\n0.021169 0.373444 0.783644 O\n0.008902 0.868115 0.287131 O\n0.017296 0.876392 0.797505 O\n0.500044 0.376352 0.287702 O\n0.497017 0.377581 0.790417 O\n0.488813 0.871426 0.278242 O\n0.502915 0.874401 0.769699 O\n0.499219 0.125531 0.717300 O\n0.480797 0.626144 0.205989 O\n0.475735 0.623233 0.722469 O\n0.988703 0.128681 0.710104 O\n0.996051 0.622233 0.209025 O\n0.999198 0.624470 0.717278 O\n0.210895 0.176019 0.064766 O\n0.238416 0.126073 0.517452 O\n0.253615 0.617961 0.032291 O\n0.239689 0.623858 0.536060 O\n0.737547 0.120781 0.037139 O\n0.738253 0.128192 0.541383 O\n0.741988 0.625799 0.038851 O\n0.743808 0.624294 0.543486 O\n0.246726 0.363216 0.469250 O\n0.257038 0.367962 0.985906 O\n0.262964 0.879899 0.457570 O\n0.282374 0.868192 0.005206 O\n0.763586 0.377168 0.458216 O\n0.748498 0.369656 0.982767 O\n0.751326 0.875512 0.457585 O\n0.763541 0.874140 0.958885 O\n",
"nsites": 152,
"nelements": 4,
"elements": [
"Ca",
"Mn",
"Al",
"O"
],
"chemical_system": "Al-Ca-Mn-O",
"density": 3.9554338302907825,
"density_atomic": 0.08570014895744513,
"volume": 1773.6258553701746,
"volume_molar": 7.026989839878021,
"formula_full": "Ca32 Mn24 Al8 O88",
"formula_reduced": "Ca4Mn3AlO11",
"formula_anonymous": "AB3C4D11",
"energy": -1160.0723558900002,
"energy_per_atom": -7.632054972960527,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1059.58435589,
"band_gap": 0.0741,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 79.9999983,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:19.088000Z",
"spacegroup": 1
},
{
"id": "mp-667288",
"created_at": "2022-09-04T14:46:10.253012Z",
"structure_string": "K16 P32 Pb8 O96\n1.0\n9.334539 0.000000 0.000000\n0.000000 15.655957 0.000000\n0.000000 0.000000 15.683224\nK P Pb O\n16 32 8 96\ndirect\n0.806297 0.694791 0.260547 K\n0.693703 0.694791 0.760547 K\n0.693703 0.194791 0.739453 K\n0.134260 0.100144 0.394391 K\n0.865740 0.899856 0.605609 K\n0.365740 0.600144 0.605609 K\n0.634260 0.399856 0.394391 K\n0.134260 0.600144 0.105609 K\n0.306297 0.305209 0.239453 K\n0.193703 0.805209 0.760547 K\n0.865740 0.399856 0.894391 K\n0.634260 0.899856 0.105609 K\n0.365740 0.100144 0.894391 K\n0.306297 0.805209 0.260547 K\n0.193703 0.305209 0.739453 K\n0.806297 0.194791 0.239453 K\n0.971003 0.162243 0.887249 P\n0.750390 0.099132 0.003921 P\n0.028997 0.337757 0.387249 P\n0.944553 0.947573 0.258650 P\n0.749610 0.099132 0.503921 P\n0.249610 0.900868 0.996079 P\n0.998514 0.670017 0.902043 P\n0.444553 0.552427 0.258650 P\n0.471003 0.337757 0.887249 P\n0.001486 0.829983 0.402043 P\n0.498514 0.329983 0.597957 P\n0.528997 0.662243 0.112751 P\n0.749610 0.599132 0.996079 P\n0.444553 0.052427 0.241350 P\n0.028997 0.837757 0.112751 P\n0.498514 0.829983 0.902043 P\n0.971003 0.662243 0.612751 P\n0.501486 0.670017 0.402043 P\n0.944553 0.447573 0.241350 P\n0.055447 0.052427 0.741350 P\n0.250390 0.400868 0.003921 P\n0.750390 0.599132 0.496079 P\n0.998514 0.170017 0.597957 P\n0.249610 0.400868 0.503921 P\n0.250390 0.900868 0.496079 P\n0.528997 0.162243 0.387249 P\n0.001486 0.329983 0.097957 P\n0.501486 0.170017 0.097957 P\n0.555447 0.947573 0.758650 P\n0.055447 0.552427 0.758650 P\n0.471003 0.837757 0.612751 P\n0.555447 0.447573 0.741350 P\n0.621295 0.898895 0.393909 Pb\n0.378705 0.601105 0.893909 Pb\n0.121295 0.601105 0.393909 Pb\n0.878705 0.398895 0.606091 Pb\n0.121295 0.101105 0.106091 Pb\n0.621295 0.398895 0.106091 Pb\n0.378705 0.101105 0.606091 Pb\n0.878705 0.898895 0.893909 Pb\n0.304048 0.099497 0.247783 O\n0.695952 0.900503 0.752217 O\n0.804048 0.400503 0.247783 O\n0.485955 0.253768 0.843285 O\n0.030224 0.414513 0.156148 O\n0.188779 0.339255 0.428447 O\n0.804048 0.900503 0.252217 O\n0.095243 0.354231 0.014877 O\n0.348692 0.174487 0.068201 O\n0.279376 0.988227 0.032087 O\n0.188779 0.839255 0.071553 O\n0.053299 0.414120 0.316246 O\n0.919142 0.368499 0.450876 O\n0.946701 0.085880 0.816246 O\n0.848692 0.325513 0.068201 O\n0.064697 0.254009 0.143489 O\n0.595243 0.145769 0.014877 O\n0.811221 0.660745 0.571553 O\n0.095243 0.854231 0.485123 O\n0.553299 0.085880 0.316246 O\n0.688779 0.660745 0.071553 O\n0.220624 0.988227 0.532087 O\n0.151308 0.174487 0.568201 O\n0.162216 0.392876 0.584034 O\n0.014045 0.253768 0.343285 O\n0.311221 0.839255 0.571553 O\n0.404757 0.854231 0.985123 O\n0.043995 0.957134 0.740267 O\n0.946701 0.585880 0.683754 O\n0.304048 0.599497 0.252217 O\n0.337784 0.392876 0.084034 O\n0.530224 0.085487 0.156148 O\n0.469776 0.414513 0.656148 O\n0.811221 0.160745 0.928447 O\n0.919142 0.868499 0.049124 O\n0.514045 0.746232 0.156715 O\n0.404757 0.354231 0.514877 O\n0.837784 0.607124 0.415966 O\n0.419142 0.131501 0.450876 O\n0.514045 0.246232 0.343285 O\n0.848692 0.825513 0.431799 O\n0.337784 0.892876 0.415966 O\n0.956005 0.542866 0.240267 O\n0.456005 0.957134 0.240267 O\n0.564697 0.745991 0.356511 O\n0.435303 0.254009 0.643489 O\n0.348692 0.674487 0.431799 O\n0.956005 0.042866 0.259733 O\n0.651308 0.325513 0.568201 O\n0.720624 0.511773 0.532087 O\n0.279376 0.488227 0.467913 O\n0.220624 0.488227 0.967913 O\n0.969776 0.585487 0.843852 O\n0.662216 0.607124 0.915966 O\n0.985955 0.746232 0.656715 O\n0.030224 0.914513 0.343852 O\n0.162216 0.892876 0.915966 O\n0.935303 0.245991 0.643489 O\n0.969776 0.085487 0.656148 O\n0.080858 0.631501 0.549124 O\n0.904757 0.645769 0.985123 O\n0.053299 0.914120 0.183754 O\n0.662216 0.107124 0.584034 O\n0.485955 0.753768 0.656715 O\n0.311221 0.339255 0.928447 O\n0.543995 0.542866 0.740267 O\n0.446701 0.914120 0.683754 O\n0.595243 0.645769 0.485123 O\n0.935303 0.745991 0.856511 O\n0.837784 0.107124 0.084034 O\n0.564697 0.245991 0.143489 O\n0.446701 0.414120 0.816246 O\n0.904757 0.145769 0.514877 O\n0.469776 0.914513 0.843852 O\n0.543995 0.042866 0.759733 O\n0.080858 0.131501 0.950876 O\n0.651308 0.825513 0.931799 O\n0.014045 0.753768 0.156715 O\n0.419142 0.631501 0.049124 O\n0.151308 0.674487 0.931799 O\n0.695952 0.400503 0.747783 O\n0.435303 0.754009 0.856511 O\n0.985955 0.246232 0.843285 O\n0.043995 0.457134 0.759733 O\n0.553299 0.585880 0.183754 O\n0.779376 0.011773 0.467913 O\n0.580858 0.368499 0.950876 O\n0.064697 0.754009 0.356511 O\n0.195952 0.099497 0.747783 O\n0.580858 0.868499 0.549124 O\n0.456005 0.457134 0.259733 O\n0.779376 0.511773 0.032087 O\n0.688779 0.160745 0.428447 O\n0.195952 0.599497 0.752217 O\n0.530224 0.585487 0.343852 O\n0.720624 0.011773 0.967913 O\n",
"nsites": 152,
"nelements": 4,
"elements": [
"K",
"P",
"Pb",
"O"
],
"chemical_system": "K-O-P-Pb",
"density": 3.4850676740532847,
"density_atomic": 0.06631866085983039,
"volume": 2291.9642530367696,
"volume_molar": 9.080612729391898,
"formula_full": "K16 P32 Pb8 O96",
"formula_reduced": "K2P4PbO12",
"formula_anonymous": "AB2C4D12",
"energy": -1090.1138403,
"energy_per_atom": -7.171801580921053,
"energy_above_hull": null,
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"formation_energy": null,
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"energy_uncorrected": -1024.1618403,
"band_gap": 5.0568,
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"is_magnetic": false,
"total_magnetization": 0.539194,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:23.934000Z",
"spacegroup": 61
}
]
}