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{
"id": "mp-699145",
"created_at": "2022-09-04T14:40:41.422361Z",
"structure_string": "La6 Mo48 O84\n1.0\n8.299676 -0.114949 -0.058126\n-0.999460 8.218608 -0.067995\n-0.224493 -0.259055 28.861244\nLa Mo O\n6 48 84\ndirect\n0.096332 0.917079 0.993645 La\n0.119621 0.940791 0.329796 La\n0.052629 0.882871 0.664655 La\n0.411825 0.427941 0.183195 La\n0.427291 0.415782 0.514480 La\n0.414944 0.426658 0.848287 La\n0.039313 0.804247 0.120432 Mo\n0.040355 0.805977 0.454325 Mo\n0.042489 0.805497 0.787902 Mo\n0.207967 0.948343 0.212509 Mo\n0.201892 0.961829 0.546265 Mo\n0.204106 0.960233 0.878842 Mo\n0.165524 0.180287 0.119549 Mo\n0.165704 0.179303 0.452414 Mo\n0.168308 0.177430 0.785111 Mo\n0.296679 0.552915 0.050383 Mo\n0.296818 0.555011 0.384002 Mo\n0.296489 0.555809 0.716799 Mo\n0.421233 0.920695 0.123333 Mo\n0.425274 0.919050 0.456582 Mo\n0.425781 0.919025 0.789946 Mo\n0.310990 0.327629 0.292074 Mo\n0.303464 0.328760 0.626015 Mo\n0.315411 0.327181 0.958377 Mo\n0.438844 0.710099 0.620184 Mo\n0.439168 0.703907 0.287924 Mo\n0.439758 0.706123 0.952533 Mo\n0.535816 0.287484 0.048488 Mo\n0.535499 0.291061 0.382304 Mo\n0.539108 0.291881 0.715455 Mo\n0.582226 0.077257 0.288580 Mo\n0.582393 0.077769 0.954141 Mo\n0.582228 0.080851 0.619505 Mo\n0.674095 0.696446 0.042625 Mo\n0.672913 0.695535 0.710665 Mo\n0.674851 0.695422 0.377201 Mo\n0.715897 0.467370 0.279769 Mo\n0.704714 0.470545 0.948890 Mo\n0.702013 0.472758 0.615393 Mo\n0.813606 0.829720 0.210211 Mo\n0.811401 0.825432 0.543118 Mo\n0.812158 0.824736 0.876782 Mo\n0.787824 0.054963 0.121053 Mo\n0.787779 0.055421 0.453049 Mo\n0.789880 0.055619 0.785838 Mo\n0.921521 0.418938 0.033415 Mo\n0.926042 0.422454 0.366274 Mo\n0.921133 0.417685 0.699682 Mo\n0.905999 0.439317 0.133907 Mo\n0.910009 0.439549 0.467014 Mo\n0.911807 0.438086 0.800504 Mo\n0.950787 0.211254 0.217455 Mo\n0.949589 0.220020 0.887686 Mo\n0.946369 0.222115 0.553047 Mo\n0.028765 0.833510 0.249340 O\n0.010318 0.828062 0.584987 O\n0.014337 0.829508 0.918775 O\n0.069702 0.582664 0.083228 O\n0.069333 0.582673 0.416625 O\n0.068227 0.584239 0.749038 O\n0.155043 0.391032 0.009725 O\n0.135787 0.383485 0.340911 O\n0.147600 0.383843 0.671718 O\n0.113759 0.359484 0.169919 O\n0.108562 0.350549 0.504470 O\n0.112011 0.351682 0.837778 O\n0.206620 0.963897 0.081599 O\n0.208220 0.963513 0.413681 O\n0.208987 0.961067 0.747184 O\n0.153307 0.143664 0.257815 O\n0.139043 0.146440 0.927325 O\n0.137776 0.152754 0.593078 O\n0.264098 0.725052 -0.000301 O\n0.261242 0.731021 0.332123 O\n0.260966 0.731374 0.664210 O\n0.243773 0.774685 0.164689 O\n0.244286 0.781680 0.497001 O\n0.247048 0.779483 0.829983 O\n0.318066 0.518007 0.582378 O\n0.307733 0.530487 0.248298 O\n0.310140 0.529927 0.914306 O\n0.350455 0.364135 0.093594 O\n0.354706 0.360312 0.428778 O\n0.355300 0.361781 0.761116 O\n0.409687 0.926841 0.587020 O\n0.406696 0.910992 0.251487 O\n0.406382 0.924558 0.921040 O\n0.389536 0.132672 0.997901 O\n0.379183 0.135924 0.333185 O\n0.395690 0.150919 0.662162 O\n0.340875 0.119656 0.168758 O\n0.348631 0.122673 0.498888 O\n0.350787 0.122135 0.832075 O\n0.460358 0.715385 0.083022 O\n0.475454 0.708448 0.420719 O\n0.474114 0.708594 0.753997 O\n0.523208 0.296863 0.250784 O\n0.523575 0.288398 0.916320 O\n0.518828 0.290580 0.583790 O\n0.649391 0.900504 0.160993 O\n0.651963 0.897581 0.829684 O\n0.650891 0.902462 0.496073 O\n0.606736 0.851314 0.323554 O\n0.608679 0.857716 0.655500 O\n0.606332 0.856181 0.989199 O\n0.583407 0.082639 0.084406 O\n0.590145 0.086333 0.417560 O\n0.592436 0.087587 0.751705 O\n0.634190 0.648121 0.241012 O\n0.630886 0.655201 0.906448 O\n0.629179 0.656385 0.572652 O\n0.722390 0.471878 0.079414 O\n0.730170 0.468020 0.412129 O\n0.726745 0.471922 0.746037 O\n0.765592 0.247140 0.167257 O\n0.780320 0.241114 0.834719 O\n0.770021 0.247710 0.501026 O\n0.721234 0.265398 0.996249 O\n0.722647 0.280377 0.329572 O\n0.720699 0.267884 0.662012 O\n0.846700 0.873129 0.077885 O\n0.855406 0.873524 0.740885 O\n0.849269 0.873779 0.409664 O\n0.878940 0.662536 0.165813 O\n0.879627 0.662164 0.498983 O\n0.882914 0.661338 0.832869 O\n0.783415 0.030354 0.248566 O\n0.779680 0.041964 0.583504 O\n0.779727 0.040495 0.917756 O\n0.859837 0.612063 0.332012 O\n0.860004 0.629150 0.663862 O\n0.857581 0.626049 0.997902 O\n0.906321 0.413320 0.253901 O\n0.907142 0.408023 0.586577 O\n0.911682 0.406190 0.920414 O\n0.945236 0.233148 0.086094 O\n0.945159 0.240621 0.417739 O\n0.950527 0.238776 0.751646 O\n",
"nsites": 138,
"nelements": 3,
"elements": [
"La",
"Mo",
"O"
],
"chemical_system": "La-Mo-O",
"density": 5.731343112206332,
"density_atomic": 0.07022575875311973,
"volume": 1965.0909075278514,
"volume_molar": 8.575401486470192,
"formula_full": "La6 Mo48 O84",
"formula_reduced": "La(Mo4O7)2",
"formula_anonymous": "AB8C14",
"energy": -1220.12116817,
"energy_per_atom": -8.84145774036232,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1008.71716817,
"band_gap": 0.4626999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 26.0000207,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:07.104000Z",
"spacegroup": 1
},
{
"id": "mp-1247650",
"created_at": "2022-09-04T14:44:07.404053Z",
"structure_string": "Sr4 Ca28 Mn28 Cr4 O80\n1.0\n11.029509 -0.029262 -0.158701\n-0.036767 15.442119 -0.003709\n-0.155288 0.002020 11.158396\nSr Ca Mn Cr O\n4 28 28 4 80\ndirect\n0.000769 0.111922 0.509895 Sr\n0.512662 0.376680 0.992779 Sr\n0.240916 0.389194 0.262999 Sr\n0.229814 0.121280 0.249279 Sr\n0.996643 0.111879 0.008325 Ca\n0.004958 0.612876 0.507183 Ca\n0.998466 0.612418 0.011302 Ca\n0.542900 0.129239 0.481236 Ca\n0.548450 0.127879 0.983138 Ca\n0.542800 0.629766 0.481767 Ca\n0.543451 0.628654 0.982560 Ca\n0.516261 0.372774 0.491632 Ca\n0.520132 0.872793 0.988011 Ca\n0.519425 0.874727 0.489302 Ca\n0.961742 0.385808 0.005598 Ca\n0.957767 0.387216 0.506298 Ca\n0.957542 0.879925 0.008085 Ca\n0.958938 0.882549 0.503304 Ca\n0.234193 0.396427 0.757214 Ca\n0.231778 0.890776 0.271482 Ca\n0.232595 0.891312 0.769867 Ca\n0.758416 0.381963 0.257167 Ca\n0.756918 0.372571 0.756763 Ca\n0.758495 0.872996 0.258759 Ca\n0.753806 0.873842 0.755388 Ca\n0.224684 0.115075 0.744718 Ca\n0.227383 0.619631 0.243310 Ca\n0.224521 0.621720 0.748337 Ca\n0.775741 0.116532 0.251085 Ca\n0.782232 0.121817 0.754454 Ca\n0.781386 0.624375 0.251882 Ca\n0.781536 0.622354 0.754713 Ca\n0.995106 0.993462 0.758964 Mn\n0.995456 0.498376 0.257169 Mn\n0.994121 0.497152 0.754450 Mn\n0.504551 0.987411 0.231578 Mn\n0.505711 0.989573 0.736848 Mn\n0.507748 0.496957 0.238219 Mn\n0.502553 0.492198 0.733895 Mn\n0.245509 0.996478 0.522296 Mn\n0.240533 0.503768 0.017418 Mn\n0.246063 0.504784 0.521430 Mn\n0.746483 0.000887 0.997477 Mn\n0.743755 0.001828 0.499422 Mn\n0.746972 0.503333 0.997983 Mn\n0.742831 0.503498 0.498940 Mn\n0.270561 0.247354 0.473061 Mn\n0.271922 0.744898 0.959834 Mn\n0.275024 0.742665 0.459209 Mn\n0.759516 0.248390 0.004575 Mn\n0.752167 0.248895 0.504650 Mn\n0.756569 0.746656 0.000791 Mn\n0.756392 0.746554 0.503438 Mn\n0.997804 0.254112 0.764838 Mn\n0.996345 0.752336 0.261963 Mn\n0.994855 0.752740 0.760049 Mn\n0.517660 0.251527 0.252763 Mn\n0.507312 0.248089 0.752404 Mn\n0.512815 0.746754 0.249336 Mn\n0.512068 0.746150 0.749386 Mn\n0.994842 0.996503 0.254630 Cr\n0.238412 0.995987 0.019007 Cr\n0.266709 0.241096 0.946561 Cr\n0.985505 0.253326 0.271796 Cr\n0.594283 0.251424 0.097694 O\n0.582765 0.254376 0.597146 O\n0.587583 0.754406 0.091062 O\n0.585703 0.755224 0.592380 O\n0.401038 0.199584 0.358046 O\n0.394746 0.181999 0.859961 O\n0.399960 0.679157 0.348021 O\n0.399996 0.683718 0.851411 O\n0.905580 0.237596 0.406615 O\n0.910399 0.236793 0.921006 O\n0.905800 0.733841 0.418723 O\n0.907272 0.733647 0.917864 O\n0.146217 0.252937 0.326156 O\n0.175095 0.255544 0.799766 O\n0.164659 0.751870 0.308819 O\n0.162283 0.754088 0.807744 O\n0.660230 0.226069 0.355135 O\n0.658627 0.229657 0.856147 O\n0.659851 0.727206 0.355932 O\n0.659510 0.725330 0.853479 O\n0.865277 0.276523 0.151034 O\n0.864082 0.272437 0.646748 O\n0.856292 0.771001 0.149875 O\n0.856280 0.773370 0.649597 O\n0.356846 0.512127 0.154044 O\n0.346898 0.513627 0.669225 O\n0.350314 0.006093 0.161229 O\n0.346474 0.003571 0.670480 O\n0.851919 0.484942 0.138039 O\n0.845332 0.481150 0.640608 O\n0.849845 0.978860 0.141736 O\n0.856473 0.983043 0.647891 O\n0.148213 0.005542 0.373198 O\n0.148562 0.008793 0.867045 O\n0.157268 0.512756 0.373044 O\n0.153842 0.508879 0.868765 O\n0.622572 0.025902 0.344330 O\n0.632908 0.024716 0.848903 O\n0.634422 0.527735 0.349437 O\n0.626625 0.522162 0.848757 O\n0.879508 0.012115 0.389515 O\n0.886582 0.014751 0.894851 O\n0.885273 0.518559 0.394099 O\n0.886719 0.518101 0.890610 O\n0.098010 0.475495 0.122462 O\n0.096564 0.473525 0.621208 O\n0.102699 0.970130 0.115807 O\n0.098977 0.970136 0.625767 O\n0.602320 0.500207 0.093801 O\n0.588475 0.496828 0.584731 O\n0.595020 0.995688 0.085130 O\n0.592590 0.996828 0.587717 O\n0.987734 0.378635 0.300526 O\n0.995634 0.375558 0.798483 O\n0.994965 0.873178 0.296349 O\n0.991358 0.874650 0.801084 O\n0.481723 0.376945 0.281136 O\n0.463455 0.373756 0.775924 O\n0.475415 0.871960 0.284638 O\n0.481800 0.870866 0.782412 O\n0.994958 0.128021 0.221529 O\n0.003172 0.127592 0.732640 O\n0.000469 0.627566 0.222070 O\n0.999507 0.628021 0.718330 O\n0.216482 0.138887 0.027562 O\n0.233000 0.128962 0.538029 O\n0.215714 0.633722 0.035565 O\n0.220279 0.633847 0.541229 O\n0.757618 0.125156 0.037918 O\n0.753105 0.124806 0.540717 O\n0.753523 0.625529 0.038872 O\n0.749504 0.625687 0.544575 O\n0.299493 0.377489 0.499786 O\n0.280541 0.360461 0.998065 O\n0.299585 0.875529 0.486352 O\n0.299499 0.877229 0.982436 O\n0.738119 0.378386 0.466312 O\n0.745637 0.377569 0.966718 O\n0.740865 0.874196 0.468603 O\n0.741824 0.872493 0.964614 O\n",
"nsites": 144,
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"elements": [
"Sr",
"Ca",
"Mn",
"Cr",
"O"
],
"chemical_system": "Ca-Cr-Mn-O-Sr",
"density": 3.931669268400707,
"density_atomic": 0.07578571417162719,
"volume": 1900.094253567264,
"volume_molar": 7.946274341839719,
"formula_full": "Sr4 Ca28 Mn28 Cr4 O80",
"formula_reduced": "SrCa7Mn7CrO20",
"formula_anonymous": "ABC7D7E20",
"energy": -1118.41883451,
"energy_per_atom": -7.766797461874999,
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"energy_uncorrected": -1008.75883451,
"band_gap": 0.1989,
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"is_magnetic": true,
"total_magnetization": 123.9999051,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:36.386000Z",
"spacegroup": 1
},
{
"id": "mp-1199394",
"created_at": "2022-09-04T14:45:25.226501Z",
"structure_string": "Si22 H132 C44\n1.0\n9.838894 0.000000 -0.414360\n4.919447 -9.110155 -0.207180\n-0.011554 0.000000 -26.283517\nSi H C\n22 132 44\ndirect\n0.608515 0.393859 0.260323 Si\n0.002374 0.606141 0.760323 Si\n0.748887 0.156032 0.297990 Si\n0.904920 0.843968 0.797990 Si\n0.647270 0.165070 0.383547 Si\n0.812340 0.834930 0.883547 Si\n0.421823 0.397743 0.387371 Si\n0.819566 0.602257 0.887371 Si\n0.364521 0.463021 0.301300 Si\n0.827541 0.536979 0.801300 Si\n0.622869 0.431997 0.169363 Si\n0.054866 0.568003 0.669363 Si\n0.457251 0.382915 0.119349 Si\n0.840166 0.617085 0.619349 Si\n0.563457 0.682741 0.153839 Si\n0.246198 0.317259 0.653839 Si\n0.876681 0.289535 0.132245 Si\n0.166216 0.710465 0.632245 Si\n0.817035 0.153439 0.448011 Si\n0.970474 0.846561 0.948011 Si\n0.590337 0.967201 0.399846 Si\n0.557538 0.032799 0.899846 Si\n0.624089 0.621290 0.286668 H\n0.245379 0.378710 0.786668 H\n0.711308 0.477187 0.331631 H\n0.188494 0.522814 0.831631 H\n0.811326 0.471486 0.273344 H\n0.282812 0.528514 0.773344 H\n0.013753 0.078065 0.261015 H\n0.091818 0.921935 0.761015 H\n0.973437 0.202034 0.312272 H\n0.175472 0.797966 0.812272 H\n0.025657 0.014837 0.324708 H\n0.040494 0.985163 0.824708 H\n0.770748 0.907622 0.281177 H\n0.678370 0.092378 0.781177 H\n0.613235 0.048189 0.248357 H\n0.661423 0.951811 0.748357 H\n0.806119 0.987863 0.225203 H\n0.793982 0.012137 0.725203 H\n0.498236 0.512359 0.457252 H\n0.010595 0.487641 0.957252 H\n0.532161 0.573548 0.396560 H\n0.105708 0.426452 0.896560 H\n0.340399 0.643621 0.422575 H\n0.984020 0.356379 0.922575 H\n0.174175 0.508967 0.438242 H\n0.683142 0.491033 0.938242 H\n0.181882 0.363853 0.401310 H\n0.545735 0.636146 0.901310 H\n0.289063 0.324367 0.457426 H\n0.613429 0.675633 0.957426 H\n0.268227 0.354711 0.236203 H\n0.622939 0.645289 0.736203 H\n0.339672 0.233160 0.289000 H\n0.572832 0.766840 0.789000 H\n0.157189 0.393627 0.294251 H\n0.550816 0.606373 0.794251 H\n0.106499 0.679720 0.316311 H\n0.786219 0.320280 0.816311 H\n0.248427 0.740020 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{
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{
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"created_at": "2022-09-04T14:48:10.921945Z",
"structure_string": "Sr8 Ca24 Mn32 O80\n1.0\n0.000083 0.007176 10.997017\n11.188158 0.004319 0.000030\n-5.588234 15.396756 -5.488585\nSr Ca Mn O\n8 24 32 80\ndirect\n0.308161 0.561030 0.609941 Sr\n0.806386 0.059532 0.609800 Sr\n0.198318 0.440984 0.892382 Sr\n0.057087 0.298606 0.608697 Sr\n0.057782 0.800396 0.610010 Sr\n0.557909 0.299340 0.610108 Sr\n0.448237 0.200318 0.890535 Sr\n0.946214 0.199687 0.387370 Sr\n0.305744 0.063361 0.106975 Ca\n0.306102 0.060341 0.604347 Ca\n0.306216 0.564151 0.108431 Ca\n0.805159 0.062506 0.105205 Ca\n0.806164 0.563416 0.107098 Ca\n0.805331 0.562664 0.606091 Ca\n0.199441 0.436740 0.392279 Ca\n0.199427 0.935527 0.392379 Ca\n0.199649 0.938210 0.895693 Ca\n0.698119 0.437260 0.392803 Ca\n0.701124 0.438088 0.895566 Ca\n0.698276 0.935570 0.391998 Ca\n0.700215 0.936923 0.894030 Ca\n0.056279 0.293726 0.107490 Ca\n0.055894 0.793479 0.106965 Ca\n0.556648 0.293883 0.108087 Ca\n0.556425 0.793736 0.107174 Ca\n0.556531 0.794189 0.606258 Ca\n0.448929 0.206105 0.391720 Ca\n0.449087 0.706241 0.392654 Ca\n0.451098 0.707313 0.895323 Ca\n0.950152 0.206866 0.895285 Ca\n0.948594 0.705019 0.391717 Ca\n0.948860 0.707639 0.894387 Ca\n0.006081 0.000224 0.000448 Mn\n0.004661 0.997922 0.497840 Mn\n0.005768 0.501140 0.001875 Mn\n0.003174 0.500200 0.497363 Mn\n0.506831 0.000037 0.001583 Mn\n0.503806 0.998355 0.497748 Mn\n0.507617 0.501806 0.002290 Mn\n0.504933 0.500138 0.498007 Mn\n0.256047 0.250697 0.002472 Mn\n0.254530 0.247658 0.496965 Mn\n0.256289 0.752000 0.001656 Mn\n0.255179 0.749687 0.497589 Mn\n0.756695 0.250588 0.000843 Mn\n0.752864 0.249919 0.497851 Mn\n0.756208 0.750336 0.000327 Mn\n0.753309 0.747753 0.497314 Mn\n0.111442 0.094445 0.247417 Mn\n0.112092 0.095213 0.753266 Mn\n0.110057 0.596232 0.249794 Mn\n0.109171 0.600457 0.751153 Mn\n0.607508 0.095685 0.249175 Mn\n0.610929 0.094128 0.749516 Mn\n0.609348 0.596028 0.249475 Mn\n0.614987 0.601695 0.752973 Mn\n0.359168 0.403638 0.249980 Mn\n0.366126 0.404798 0.751955 Mn\n0.359065 0.903056 0.249896 Mn\n0.364043 0.903242 0.750477 Mn\n0.858583 0.405839 0.248731 Mn\n0.859819 0.406867 0.752608 Mn\n0.858763 0.899833 0.247441 Mn\n0.859410 0.900885 0.752142 Mn\n0.127238 0.116583 0.489252 O\n0.123266 0.119861 0.988992 O\n0.122395 0.620936 0.485552 O\n0.122547 0.625499 0.991630 O\n0.619850 0.118509 0.484763 O\n0.628013 0.119045 0.991365 O\n0.623345 0.619769 0.487584 O\n0.625459 0.621475 0.988945 O\n0.134376 0.379658 0.014516 O\n0.132671 0.377882 0.505373 O\n0.136060 0.881121 0.012472 O\n0.136085 0.879612 0.507218 O\n0.638246 0.382081 0.014002 O\n0.634793 0.382049 0.508235 O\n0.635653 0.879186 0.012310 O\n0.629982 0.874084 0.507439 O\n0.371533 0.114586 0.485768 O\n0.373445 0.116520 0.992403 O\n0.375012 0.619545 0.486678 O\n0.378386 0.623728 0.992375 O\n0.870649 0.115377 0.488130 O\n0.874556 0.117919 0.988195 O\n0.870520 0.616867 0.486464 O\n0.873478 0.618034 0.988412 O\n0.387208 0.384410 0.015726 O\n0.382857 0.378719 0.505111 O\n0.386129 0.882284 0.012299 O\n0.384939 0.880769 0.510202 O\n0.885629 0.382355 0.012654 O\n0.879306 0.384611 0.508298 O\n0.886092 0.882264 0.012393 O\n0.881630 0.876879 0.504645 O\n0.079845 0.093875 0.131036 O\n0.078647 0.082756 0.634770 O\n0.078301 0.594625 0.132466 O\n0.073542 0.586333 0.632746 O\n0.579128 0.093439 0.132912 O\n0.575503 0.085605 0.631009 O\n0.580167 0.595219 0.133271 O\n0.578168 0.591539 0.632819 O\n0.445571 0.406766 0.365541 O\n0.447847 0.412450 0.869434 O\n0.444367 0.904847 0.365440 O\n0.449166 0.908126 0.867855 O\n0.943919 0.413209 0.364238 O\n0.943968 0.405762 0.868103 O\n0.945346 0.907311 0.364215 O\n0.946546 0.904570 0.868944 O\n0.328767 0.289089 0.134570 O\n0.326390 0.291399 0.633350 O\n0.329139 0.790397 0.134381 O\n0.327033 0.795025 0.632245 O\n0.829921 0.289607 0.134071 O\n0.823367 0.297999 0.634515 O\n0.827479 0.786531 0.131754 O\n0.823759 0.791478 0.632707 O\n0.193821 0.208720 0.364483 O\n0.193748 0.206993 0.868778 O\n0.196709 0.711304 0.366809 O\n0.195481 0.710919 0.867633 O\n0.690076 0.210658 0.365226 O\n0.694955 0.210700 0.866961 O\n0.693951 0.709343 0.365594 O\n0.699080 0.715467 0.869653 O\n0.425143 0.071686 0.249329 O\n0.426740 0.065785 0.743303 O\n0.426577 0.572110 0.249817 O\n0.437170 0.573258 0.757431 O\n0.926738 0.061773 0.241317 O\n0.934258 0.070766 0.757468 O\n0.925087 0.572664 0.249116 O\n0.928209 0.574748 0.751549 O\n0.177071 0.425998 0.249642 O\n0.185620 0.439620 0.750591 O\n0.178027 0.925374 0.249432 O\n0.186516 0.934042 0.758611 O\n0.676509 0.425910 0.249458 O\n0.684610 0.435422 0.758200 O\n0.677429 0.927409 0.250068 O\n0.677183 0.925804 0.750773 O\n",
"nsites": 144,
"nelements": 4,
"elements": [
"Sr",
"Ca",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-O-Sr",
"density": 4.119044160731038,
"density_atomic": 0.07598676149839012,
"volume": 1895.066945352722,
"volume_molar": 7.925249926762027,
"formula_full": "Sr8 Ca24 Mn32 O80",
"formula_reduced": "SrCa3Mn4O10",
"formula_anonymous": "AB3C4D10",
"energy": -1118.34737203,
"energy_per_atom": -7.766301194652779,
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"band_gap": 0.0,
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"total_magnetization": 127.7812452,
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"updated_at": "2021-11-28T01:38:34.460000Z",
"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",
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"elements": [
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],
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"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,
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"updated_at": "2021-11-28T01:36:10.770000Z",
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},
{
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"created_at": "2022-09-04T14:44:28.147636Z",
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"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 24.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:36.195000Z",
"spacegroup": 213
},
{
"id": "mp-746676",
"created_at": "2022-09-04T14:45:54.606296Z",
"structure_string": "Cs4 Mn4 H96 S8 O80\n1.0\n12.484571 0.000000 0.000000\n0.000000 12.484571 0.000000\n0.000000 0.000000 12.484571\nCs Mn H S O\n4 4 96 8 80\ndirect\n0.000000 0.000000 0.500000 Cs\n0.000000 0.500000 0.000000 Cs\n0.500000 0.000000 0.000000 Cs\n0.500000 0.500000 0.500000 Cs\n0.500000 0.500000 0.000000 Mn\n0.500000 0.000000 0.500000 Mn\n0.000000 0.500000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.222139 0.509081 0.231475 H\n0.777861 0.009081 0.268525 H\n0.277861 0.490919 0.731475 H\n0.722139 0.990919 0.768525 H\n0.231475 0.222139 0.509081 H\n0.268525 0.777861 0.009081 H\n0.731475 0.277861 0.490919 H\n0.768525 0.722139 0.990919 H\n0.509081 0.231475 0.222139 H\n0.009081 0.268525 0.777861 H\n0.490919 0.731475 0.277861 H\n0.990919 0.768525 0.722139 H\n0.777861 0.490919 0.768525 H\n0.222139 0.990919 0.731475 H\n0.722139 0.509081 0.268525 H\n0.277861 0.009081 0.231475 H\n0.768525 0.777861 0.490919 H\n0.731475 0.222139 0.990919 H\n0.268525 0.722139 0.509081 H\n0.231475 0.277861 0.009081 H\n0.490919 0.768525 0.777861 H\n0.990919 0.731475 0.222139 H\n0.509081 0.268525 0.722139 H\n0.009081 0.231475 0.277861 H\n0.182249 0.627185 0.223035 H\n0.817751 0.127185 0.276965 H\n0.317751 0.372815 0.723035 H\n0.682249 0.872815 0.776965 H\n0.223035 0.182249 0.627185 H\n0.276965 0.817751 0.127185 H\n0.723035 0.317751 0.372815 H\n0.776965 0.682249 0.872815 H\n0.627185 0.223035 0.182249 H\n0.127185 0.276965 0.817751 H\n0.372815 0.723035 0.317751 H\n0.872815 0.776965 0.682249 H\n0.817751 0.372815 0.776965 H\n0.182249 0.872815 0.723035 H\n0.682249 0.627185 0.276965 H\n0.317751 0.127185 0.223035 H\n0.776965 0.817751 0.372815 H\n0.723035 0.182249 0.872815 H\n0.276965 0.682249 0.627185 H\n0.223035 0.317751 0.127185 H\n0.372815 0.776965 0.817751 H\n0.872815 0.723035 0.182249 H\n0.627185 0.276965 0.682249 H\n0.127185 0.223035 0.317751 H\n0.478124 0.708110 0.934855 H\n0.521876 0.208110 0.565145 H\n0.021876 0.291890 0.434855 H\n0.978124 0.791890 0.065145 H\n0.934855 0.478124 0.708110 H\n0.565145 0.521876 0.208110 H\n0.434855 0.021876 0.291890 H\n0.065145 0.978124 0.791890 H\n0.708110 0.934855 0.478124 H\n0.208110 0.565145 0.521876 H\n0.291890 0.434855 0.021876 H\n0.791890 0.065145 0.978124 H\n0.521876 0.291890 0.065145 H\n0.478124 0.791890 0.434855 H\n0.978124 0.708110 0.565145 H\n0.021876 0.208110 0.934855 H\n0.065145 0.521876 0.291890 H\n0.434855 0.478124 0.791890 H\n0.565145 0.978124 0.708110 H\n0.934855 0.021876 0.208110 H\n0.291890 0.065145 0.521876 H\n0.791890 0.434855 0.478124 H\n0.708110 0.565145 0.978124 H\n0.208110 0.934855 0.021876 H\n0.523894 0.704404 0.060545 H\n0.476106 0.204404 0.439455 H\n0.976106 0.295596 0.560545 H\n0.023894 0.795596 0.939455 H\n0.060545 0.523894 0.704404 H\n0.439455 0.476106 0.204404 H\n0.560545 0.976106 0.295596 H\n0.939455 0.023894 0.795596 H\n0.704404 0.060545 0.523894 H\n0.204404 0.439455 0.476106 H\n0.295596 0.560545 0.976106 H\n0.795596 0.939455 0.023894 H\n0.476106 0.295596 0.939455 H\n0.523894 0.795596 0.560545 H\n0.023894 0.704404 0.439455 H\n0.976106 0.204404 0.060545 H\n0.939455 0.476106 0.295596 H\n0.560545 0.523894 0.795596 H\n0.439455 0.023894 0.704404 H\n0.060545 0.976106 0.204404 H\n0.295596 0.939455 0.476106 H\n0.795596 0.560545 0.523894 H\n0.704404 0.439455 0.023894 H\n0.204404 0.060545 0.976106 H\n0.172099 0.827901 0.327901 S\n0.827901 0.327901 0.172099 S\n0.327901 0.172099 0.827901 S\n0.672099 0.672099 0.672099 S\n0.827901 0.172099 0.672099 S\n0.172099 0.672099 0.827901 S\n0.672099 0.827901 0.172099 S\n0.327901 0.327901 0.327901 S\n0.241600 0.758400 0.258400 O\n0.758400 0.258400 0.241600 O\n0.258400 0.241600 0.758400 O\n0.741600 0.741600 0.741600 O\n0.758400 0.241600 0.741600 O\n0.241600 0.741600 0.758400 O\n0.741600 0.758400 0.241600 O\n0.258400 0.258400 0.258400 O\n0.062932 0.779762 0.336761 O\n0.937068 0.279762 0.163239 O\n0.437068 0.220238 0.836761 O\n0.562932 0.720238 0.663239 O\n0.336761 0.062932 0.779762 O\n0.163239 0.937068 0.279762 O\n0.836761 0.437068 0.220238 O\n0.663239 0.562932 0.720238 O\n0.779762 0.336761 0.062932 O\n0.279762 0.163239 0.937068 O\n0.220238 0.836761 0.437068 O\n0.720238 0.663239 0.562932 O\n0.937068 0.220238 0.663239 O\n0.062932 0.720238 0.836761 O\n0.562932 0.779762 0.163239 O\n0.437068 0.279762 0.336761 O\n0.663239 0.937068 0.220238 O\n0.836761 0.062932 0.720238 O\n0.163239 0.562932 0.779762 O\n0.336761 0.437068 0.279762 O\n0.220238 0.663239 0.937068 O\n0.720238 0.836761 0.062932 O\n0.779762 0.163239 0.562932 O\n0.279762 0.336761 0.437068 O\n0.158768 0.552571 0.211463 O\n0.841232 0.052571 0.288537 O\n0.341232 0.447429 0.711463 O\n0.658768 0.947429 0.788537 O\n0.211463 0.158768 0.552571 O\n0.288537 0.841232 0.052571 O\n0.711463 0.341232 0.447429 O\n0.788537 0.658768 0.947429 O\n0.552571 0.211463 0.158768 O\n0.052571 0.288537 0.841232 O\n0.447429 0.711463 0.341232 O\n0.947429 0.788537 0.658768 O\n0.841232 0.447429 0.788537 O\n0.158768 0.947429 0.711463 O\n0.658768 0.552571 0.288537 O\n0.341232 0.052571 0.211463 O\n0.788537 0.841232 0.447429 O\n0.711463 0.158768 0.947429 O\n0.288537 0.658768 0.552571 O\n0.211463 0.341232 0.052571 O\n0.447429 0.788537 0.841232 O\n0.947429 0.711463 0.158768 O\n0.552571 0.288537 0.658768 O\n0.052571 0.211463 0.341232 O\n0.500485 0.661088 0.997690 O\n0.499515 0.161088 0.502310 O\n0.999515 0.338912 0.497690 O\n0.000485 0.838912 0.002310 O\n0.997690 0.500485 0.661088 O\n0.502310 0.499515 0.161088 O\n0.497690 0.999515 0.338912 O\n0.002310 0.000485 0.838912 O\n0.661088 0.997690 0.500485 O\n0.161088 0.502310 0.499515 O\n0.338912 0.497690 0.999515 O\n0.838912 0.002310 0.000485 O\n0.499515 0.338912 0.002310 O\n0.500485 0.838912 0.497690 O\n0.000485 0.661088 0.502310 O\n0.999515 0.161088 0.997690 O\n0.002310 0.499515 0.338912 O\n0.497690 0.500485 0.838912 O\n0.502310 0.000485 0.661088 O\n0.997690 0.999515 0.161088 O\n0.338912 0.002310 0.499515 O\n0.838912 0.497690 0.500485 O\n0.661088 0.502310 0.000485 O\n0.161088 0.997690 0.999515 O\n",
"nsites": 192,
"nelements": 5,
"elements": [
"Cs",
"Mn",
"H",
"S",
"O"
],
"chemical_system": "Cs-H-Mn-O-S",
"density": 2.0349102760234246,
"density_atomic": 0.0986689162558325,
"volume": 1945.9015796036022,
"volume_molar": 6.1033818841037695,
"formula_full": "Cs4 Mn4 H96 S8 O80",
"formula_reduced": "CsMnH24(SO10)2",
"formula_anonymous": "ABC2D20E24",
"energy": -1073.80006423,
"energy_per_atom": -5.592708667864584,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1012.16806423,
"band_gap": 0.0156,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 15.9963402,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:14.550000Z",
"spacegroup": 205
}
]
}