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{
"id": "mp-765297",
"created_at": "2022-09-04T14:45:41.997486Z",
"structure_string": "Mn32 As16 H16 O80\n1.0\n13.830990 0.000000 0.000000\n0.000000 10.387185 0.000000\n0.000000 4.208352 12.280619\nMn As H O\n32 16 16 80\ndirect\n0.675420 0.027816 0.110044 Mn\n0.179759 0.041748 0.078495 Mn\n0.824580 0.027816 0.610044 Mn\n0.320241 0.041748 0.578495 Mn\n0.479484 0.193437 0.311605 Mn\n0.993618 0.216789 0.300956 Mn\n0.750526 0.287318 0.197471 Mn\n0.266530 0.299969 0.186555 Mn\n0.020516 0.193437 0.811605 Mn\n0.506382 0.216789 0.800956 Mn\n0.569631 0.526697 0.100640 Mn\n0.749474 0.287318 0.697471 Mn\n0.233470 0.299969 0.686555 Mn\n0.073498 0.548093 0.086537 Mn\n0.573498 0.451907 0.413463 Mn\n0.069631 0.473303 0.399360 Mn\n0.930369 0.526697 0.600640 Mn\n0.426502 0.548093 0.586537 Mn\n0.926502 0.451907 0.913463 Mn\n0.766530 0.700031 0.313445 Mn\n0.250526 0.712682 0.302529 Mn\n0.430369 0.473303 0.899360 Mn\n0.493618 0.783211 0.199044 Mn\n0.979484 0.806563 0.188395 Mn\n0.733470 0.700031 0.813445 Mn\n0.249474 0.712682 0.802529 Mn\n0.006382 0.783211 0.699044 Mn\n0.520516 0.806563 0.688395 Mn\n0.679759 0.958252 0.421505 Mn\n0.175420 0.972184 0.389956 Mn\n0.820241 0.958252 0.921505 Mn\n0.324580 0.972184 0.889956 Mn\n0.422425 0.113858 0.073979 As\n0.928291 0.120519 0.074802 As\n0.077575 0.113858 0.573979 As\n0.571709 0.120519 0.574802 As\n0.822155 0.379963 0.423606 As\n0.324297 0.383456 0.424938 As\n0.824297 0.616544 0.075062 As\n0.322155 0.620037 0.076394 As\n0.677845 0.379963 0.923606 As\n0.175703 0.383456 0.924938 As\n0.675703 0.616544 0.575062 As\n0.177845 0.620037 0.576394 As\n0.428291 0.879481 0.425198 As\n0.922425 0.886142 0.426021 As\n0.071709 0.879481 0.925198 As\n0.577575 0.886142 0.926021 As\n0.787585 0.034045 0.261111 H\n0.581232 0.268262 0.140750 H\n0.712415 0.034045 0.761111 H\n0.158570 0.227867 0.354123 H\n0.918768 0.268262 0.640750 H\n0.341430 0.227867 0.854123 H\n0.962099 0.466663 0.242368 H\n0.462099 0.533337 0.257632 H\n0.537901 0.466663 0.742368 H\n0.037901 0.533337 0.757632 H\n0.658570 0.772133 0.145877 H\n0.081232 0.731738 0.359250 H\n0.841430 0.772133 0.645877 H\n0.287585 0.965955 0.238889 H\n0.418768 0.731738 0.859250 H\n0.212415 0.965955 0.738889 H\n0.836783 0.009741 0.068890 O\n0.331027 0.022194 0.040372 O\n0.517835 0.005085 0.122980 O\n0.028391 0.016355 0.116682 O\n0.721055 0.066938 0.258288 O\n0.384716 0.167302 0.181267 O\n0.663217 0.009741 0.568890 O\n0.168973 0.022194 0.540372 O\n0.982165 0.005085 0.622980 O\n0.471609 0.016355 0.616682 O\n0.704274 0.251887 0.042804 O\n0.903400 0.203745 0.166325 O\n0.206474 0.254554 0.042874 O\n0.156908 0.192258 0.293041 O\n0.778945 0.066938 0.758288 O\n0.584480 0.306877 0.200005 O\n0.552399 0.238220 0.447264 O\n0.045383 0.248459 0.461418 O\n0.847967 0.309563 0.323318 O\n0.115284 0.167302 0.681267 O\n0.358572 0.320924 0.322008 O\n0.795726 0.251887 0.542804 O\n0.596600 0.203745 0.666325 O\n0.293526 0.254554 0.542874 O\n0.343092 0.192258 0.793041 O\n0.029538 0.437220 0.247094 O\n0.413971 0.516452 0.057935 O\n0.919931 0.528524 0.046551 O\n0.728092 0.508486 0.120133 O\n0.224306 0.511089 0.119909 O\n0.915520 0.306877 0.700005 O\n0.947601 0.238220 0.947264 O\n0.454617 0.248459 0.961418 O\n0.724306 0.488911 0.380091 O\n0.652033 0.309563 0.823318 O\n0.228092 0.491514 0.379867 O\n0.141428 0.320924 0.822008 O\n0.419931 0.471476 0.453449 O\n0.913971 0.483548 0.442065 O\n0.529538 0.562780 0.252906 O\n0.470462 0.437220 0.747094 O\n0.086029 0.516452 0.557935 O\n0.580069 0.528524 0.546551 O\n0.858572 0.679076 0.177992 O\n0.771908 0.508486 0.620133 O\n0.347967 0.690437 0.176682 O\n0.275694 0.511089 0.619909 O\n0.545383 0.751541 0.038582 O\n0.052399 0.761780 0.052736 O\n0.084480 0.693123 0.299995 O\n0.775694 0.488911 0.880091 O\n0.271908 0.491514 0.879867 O\n0.080069 0.471476 0.953449 O\n0.586029 0.483548 0.942065 O\n0.970462 0.562780 0.752906 O\n0.656908 0.807742 0.206959 O\n0.706474 0.745446 0.457126 O\n0.403400 0.796255 0.333675 O\n0.204274 0.748113 0.457196 O\n0.641428 0.679076 0.677992 O\n0.884716 0.832698 0.318733 O\n0.152033 0.690437 0.676682 O\n0.954617 0.751541 0.538582 O\n0.447601 0.761780 0.552736 O\n0.415520 0.693123 0.799995 O\n0.221055 0.933062 0.241712 O\n0.843092 0.807742 0.706959 O\n0.793526 0.745446 0.957126 O\n0.096600 0.796255 0.833675 O\n0.295726 0.748113 0.957196 O\n0.528391 0.983645 0.383318 O\n0.017835 0.994915 0.377020 O\n0.831027 0.977806 0.459628 O\n0.336783 0.990259 0.431110 O\n0.615284 0.832698 0.818733 O\n0.278945 0.933062 0.741712 O\n0.971609 0.983645 0.883318 O\n0.482165 0.994915 0.877020 O\n0.668973 0.977806 0.959628 O\n0.163217 0.990259 0.931110 O\n",
"nsites": 144,
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"elements": [
"Mn",
"As",
"H",
"O"
],
"chemical_system": "As-H-Mn-O",
"density": 4.002736137459675,
"density_atomic": 0.0816189682093287,
"volume": 1764.2957655465855,
"volume_molar": 7.378359334995483,
"formula_full": "Mn32 As16 H16 O80",
"formula_reduced": "Mn2AsHO5",
"formula_anonymous": "ABC2D5",
"energy": -1086.1699127000002,
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"band_gap": 1.654,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:37:17.991000Z",
"spacegroup": 14
},
{
"id": "mp-1208968",
"created_at": "2022-09-04T14:47:58.282944Z",
"structure_string": "Sr2 Zn4 Fe32 O54\n1.0\n3.004891 -5.204624 0.000000\n3.004891 5.204624 0.000000\n0.000000 0.000000 33.285146\nSr Zn Fe O\n2 4 32 54\ndirect\n0.000000 0.000000 0.250000 Sr\n0.000000 0.000000 0.750000 Sr\n0.000000 0.000000 0.057557 Zn\n0.000000 0.000000 0.942443 Zn\n0.000000 0.000000 0.557557 Zn\n0.000000 0.000000 0.442443 Zn\n0.333333 0.666667 0.594638 Fe\n0.666667 0.333333 0.405362 Fe\n0.666667 0.333333 0.094638 Fe\n0.333333 0.666667 0.905362 Fe\n0.163867 0.327734 0.151262 Fe\n0.836133 0.672266 0.848738 Fe\n0.672266 0.836133 0.151262 Fe\n0.836133 0.672266 0.651262 Fe\n0.327734 0.163867 0.848738 Fe\n0.163867 0.327734 0.348738 Fe\n0.163867 0.836133 0.151262 Fe\n0.327734 0.163867 0.651262 Fe\n0.836133 0.163867 0.848738 Fe\n0.672266 0.836133 0.348738 Fe\n0.836133 0.163867 0.651262 Fe\n0.163867 0.836133 0.348738 Fe\n0.333333 0.666667 0.250000 Fe\n0.666667 0.333333 0.750000 Fe\n0.333333 0.666667 0.074010 Fe\n0.666667 0.333333 0.925990 Fe\n0.666667 0.333333 0.574010 Fe\n0.333333 0.666667 0.425990 Fe\n0.333333 0.666667 0.708732 Fe\n0.666667 0.333333 0.291268 Fe\n0.666667 0.333333 0.208732 Fe\n0.333333 0.666667 0.791268 Fe\n0.500000 0.000000 0.000000 Fe\n0.000000 0.500000 0.000000 Fe\n0.500000 0.000000 0.500000 Fe\n0.500000 0.500000 0.000000 Fe\n0.000000 0.500000 0.500000 Fe\n0.500000 0.500000 0.500000 Fe\n0.180404 0.360808 0.034878 O\n0.819596 0.639192 0.965122 O\n0.639192 0.819596 0.034878 O\n0.819596 0.639192 0.534878 O\n0.360808 0.180404 0.965122 O\n0.180404 0.360808 0.465122 O\n0.180404 0.819596 0.034878 O\n0.360808 0.180404 0.534878 O\n0.819596 0.180404 0.965122 O\n0.639192 0.819596 0.465122 O\n0.819596 0.180404 0.534878 O\n0.180404 0.819596 0.465122 O\n0.515483 0.030967 0.250000 O\n0.484517 0.969033 0.750000 O\n0.969033 0.484517 0.250000 O\n0.030967 0.515483 0.750000 O\n0.515483 0.484517 0.250000 O\n0.484517 0.515483 0.750000 O\n0.162729 0.325458 0.680640 O\n0.837271 0.674542 0.319360 O\n0.674542 0.837271 0.680640 O\n0.837271 0.674542 0.180640 O\n0.325458 0.162729 0.319360 O\n0.162729 0.325458 0.819360 O\n0.162729 0.837271 0.680640 O\n0.325458 0.162729 0.180640 O\n0.837271 0.162729 0.319360 O\n0.674542 0.837271 0.819360 O\n0.837271 0.162729 0.180640 O\n0.162729 0.837271 0.819360 O\n0.333333 0.666667 0.534718 O\n0.666667 0.333333 0.465282 O\n0.666667 0.333333 0.034718 O\n0.333333 0.666667 0.965282 O\n0.488749 0.977497 0.110600 O\n0.511251 0.022503 0.889400 O\n0.022503 0.511251 0.110600 O\n0.511251 0.022503 0.610600 O\n0.977497 0.488749 0.889400 O\n0.488749 0.977497 0.389400 O\n0.488749 0.511251 0.110600 O\n0.977497 0.488749 0.610600 O\n0.511251 0.488749 0.889400 O\n0.022503 0.511251 0.389400 O\n0.511251 0.488749 0.610600 O\n0.488749 0.511251 0.389400 O\n0.000000 0.000000 0.116312 O\n0.000000 0.000000 0.883688 O\n0.000000 0.000000 0.616312 O\n0.000000 0.000000 0.383688 O\n0.333333 0.666667 0.180391 O\n0.666667 0.333333 0.819609 O\n0.666667 0.333333 0.680391 O\n0.333333 0.666667 0.319609 O\n",
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"elements": [
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"Zn",
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],
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"density": 4.925059407867244,
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"volume_molar": 6.814933462264295,
"formula_full": "Sr2 Zn4 Fe32 O54",
"formula_reduced": "SrZn2Fe16O27",
"formula_anonymous": "AB2C16D27",
"energy": -705.86195262,
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"updated_at": "2021-11-28T01:38:29.857000Z",
"spacegroup": 194
},
{
"id": "mp-1245019",
"created_at": "2022-09-04T14:40:54.679383Z",
"structure_string": "Fe32 O48\n1.0\n9.226614 0.156755 -0.721292\n0.204067 10.273743 0.336067\n-0.716509 0.302489 10.854950\nFe O\n32 48\ndirect\n0.495922 0.030207 0.876626 Fe\n0.179935 0.129283 0.996243 Fe\n0.538764 0.743641 0.865366 Fe\n0.075567 0.599882 0.565483 Fe\n0.035782 0.882113 0.064493 Fe\n0.829893 0.193956 0.940101 Fe\n0.281447 0.071612 0.568921 Fe\n0.697351 0.550683 0.657271 Fe\n0.975139 0.065263 0.766352 Fe\n0.716268 0.763147 0.446215 Fe\n0.724284 0.032334 0.384822 Fe\n0.677799 0.971075 0.673196 Fe\n0.309759 0.627855 0.058340 Fe\n0.182043 0.947394 0.326564 Fe\n0.005694 0.362080 0.187192 Fe\n0.018706 0.385197 0.756155 Fe\n0.923042 0.677416 0.234679 Fe\n0.854700 0.543420 0.971392 Fe\n0.331566 0.323882 0.201028 Fe\n0.346394 0.271779 0.751130 Fe\n0.431514 0.919907 0.192592 Fe\n0.839376 0.473796 0.434997 Fe\n0.365807 0.549581 0.730288 Fe\n0.596216 0.394373 0.950605 Fe\n0.572713 0.178071 0.124601 Fe\n0.754021 0.943566 0.136040 Fe\n0.031542 0.893090 0.585373 Fe\n0.408385 0.758349 0.514252 Fe\n0.191936 0.800854 0.846553 Fe\n0.109621 0.292742 0.445061 Fe\n0.630000 0.243302 0.631165 Fe\n0.524575 0.625063 0.270068 Fe\n0.329790 0.156565 0.893967 O\n0.284788 0.605723 0.563864 O\n0.981081 0.544102 0.126695 O\n0.545132 0.641484 0.446100 O\n0.438048 0.155822 0.241061 O\n0.239960 0.889314 0.527199 O\n0.824414 0.358045 0.026493 O\n0.913280 0.335568 0.339850 O\n0.866518 0.500751 0.798164 O\n0.590865 0.864851 0.544965 O\n0.650848 0.580693 0.947883 O\n0.895981 0.040432 0.041917 O\n0.369409 0.518846 0.205586 O\n0.161369 0.111976 0.401841 O\n0.488218 0.355225 0.080061 O\n0.153292 0.280953 0.090830 O\n0.019933 0.225949 0.862510 O\n0.132393 0.726733 0.001932 O\n0.219306 0.423985 0.779053 O\n0.881375 0.917983 0.697432 O\n0.753269 0.112065 0.229137 O\n0.478516 0.108189 0.692159 O\n0.673614 0.116857 0.521997 O\n0.353921 0.634296 0.886947 O\n0.833199 0.630866 0.560788 O\n0.876356 0.895603 0.447672 O\n0.008906 0.596520 0.394761 O\n0.695505 0.400365 0.557986 O\n0.360967 0.842468 0.337530 O\n0.775471 0.153474 0.758106 O\n0.103302 0.061770 0.645635 O\n0.010740 0.408615 0.575984 O\n0.738097 0.605116 0.296458 O\n0.644111 0.883357 0.287291 O\n0.098477 0.734462 0.692051 O\n0.622006 0.198300 0.943846 O\n0.455196 0.744788 0.124129 O\n0.277365 0.264051 0.577418 O\n0.512380 0.392103 0.763013 O\n0.188514 0.369323 0.308751 O\n0.646753 0.899549 0.839009 O\n0.036515 0.839926 0.247710 O\n0.374661 0.879899 0.841115 O\n0.220935 0.989208 0.137377 O\n0.835385 0.785403 0.081129 O\n0.546489 0.994525 0.063559 O\n0.099650 0.966255 0.903182 O\n0.535375 0.661691 0.702153 O\n",
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"formula_full": "Fe32 O48",
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"updated_at": "2021-11-28T01:35:23.301000Z",
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},
{
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{
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{
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{
"id": "mp-1222177",
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"structure_string": "Nd18 Mn49 Ni20\n1.0\n4.398581 -7.618566 0.000000\n4.398581 7.618566 0.000000\n0.000000 0.000000 21.533262\nNd Mn Ni\n18 49 20\ndirect\n0.469834 0.530166 0.234872 Nd\n0.803585 0.196415 0.901887 Nd\n0.136509 0.863491 0.568261 Nd\n0.196415 0.392829 0.098113 Nd\n0.530166 0.060332 0.765128 Nd\n0.863491 0.726982 0.431739 Nd\n0.060332 0.530166 0.234872 Nd\n0.392829 0.196415 0.901887 Nd\n0.726982 0.863491 0.568261 Nd\n0.196415 0.803585 0.098113 Nd\n0.530166 0.469834 0.765128 Nd\n0.863491 0.136509 0.431739 Nd\n0.469834 0.939668 0.234872 Nd\n0.803585 0.607171 0.901887 Nd\n0.136509 0.273018 0.568261 Nd\n0.607171 0.803585 0.098113 Nd\n0.939668 0.469834 0.765128 Nd\n0.273018 0.136509 0.431739 Nd\n0.827141 0.654282 0.293084 Mn\n0.161351 0.322703 0.959829 Mn\n0.493812 0.987625 0.626607 Mn\n0.827141 0.172859 0.293084 Mn\n0.161351 0.838649 0.959829 Mn\n0.493812 0.506188 0.626607 Mn\n0.000000 0.000000 0.120866 Mn\n0.333333 0.666667 0.787002 Mn\n0.666667 0.333333 0.453557 Mn\n0.345718 0.172859 0.293084 Mn\n0.677297 0.838649 0.959829 Mn\n0.012375 0.506188 0.626607 Mn\n0.838649 0.677297 0.040171 Mn\n0.172859 0.345718 0.706916 Mn\n0.506188 0.012375 0.373393 Mn\n0.838649 0.161351 0.040171 Mn\n0.172859 0.827141 0.706916 Mn\n0.506188 0.493812 0.373393 Mn\n0.666667 0.333333 0.212998 Mn\n0.000000 0.000000 0.879134 Mn\n0.333333 0.666667 0.546443 Mn\n0.322703 0.161351 0.040171 Mn\n0.654282 0.827141 0.706916 Mn\n0.987625 0.493812 0.373393 Mn\n0.096807 0.193614 0.225608 Mn\n0.430468 0.860936 0.892543 Mn\n0.763456 0.526913 0.559156 Mn\n0.096807 0.903193 0.225608 Mn\n0.430468 0.569532 0.892543 Mn\n0.763456 0.236544 0.559156 Mn\n0.000000 0.000000 0.322671 Mn\n0.333333 0.666667 0.989497 Mn\n0.666667 0.333333 0.655999 Mn\n0.806386 0.903193 0.225608 Mn\n0.139064 0.569532 0.892543 Mn\n0.473087 0.236544 0.559156 Mn\n0.569532 0.139064 0.107457 Mn\n0.903193 0.806386 0.774392 Mn\n0.236544 0.473087 0.440844 Mn\n0.569532 0.430468 0.107457 Mn\n0.903193 0.096807 0.774392 Mn\n0.236544 0.763456 0.440844 Mn\n0.666667 0.333333 0.010503 Mn\n0.000000 0.000000 0.677329 Mn\n0.333333 0.666667 0.344001 Mn\n0.860936 0.430468 0.107457 Mn\n0.193614 0.096807 0.774392 Mn\n0.526913 0.763456 0.440844 Mn\n0.000000 0.000000 0.000000 Mn\n0.166594 0.833406 0.333238 Ni\n0.500000 0.500000 0.000000 Ni\n0.833406 0.166594 0.666762 Ni\n0.833271 0.666541 0.166533 Ni\n0.166729 0.333459 0.833467 Ni\n0.500000 0.000000 0.500000 Ni\n0.666812 0.833406 0.333238 Ni\n0.000000 0.500000 0.000000 Ni\n0.333188 0.166594 0.666762 Ni\n0.833271 0.166729 0.166533 Ni\n0.166729 0.833271 0.833467 Ni\n0.500000 0.500000 0.500000 Ni\n0.500000 0.000000 0.000000 Ni\n0.833406 0.666812 0.666762 Ni\n0.166594 0.333188 0.333238 Ni\n0.333459 0.166729 0.166533 Ni\n0.666541 0.833271 0.833467 Ni\n0.000000 0.500000 0.500000 Ni\n0.333333 0.666667 0.666803 Ni\n0.666667 0.333333 0.333197 Ni\n",
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}