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{
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"id": "mp-1099799",
"created_at": "2022-09-04T14:45:29.582935Z",
"structure_string": "Sr16 Ca16 Ti4 Mn28 O80\n1.0\n-0.007829 -0.007498 11.043066\n11.233300 -0.006289 -0.007877\n-5.620583 15.708383 -5.527803\nSr Ca Ti Mn O\n16 16 4 28 80\ndirect\n0.309673 0.561219 0.610491 Sr\n0.806735 0.058112 0.607914 Sr\n0.806978 0.560751 0.610336 Sr\n0.197502 0.439133 0.388852 Sr\n0.199446 0.440611 0.891086 Sr\n0.697231 0.439379 0.388482 Sr\n0.698454 0.938238 0.387926 Sr\n0.698079 0.938965 0.889819 Sr\n0.058798 0.297257 0.608796 Sr\n0.059906 0.801385 0.609965 Sr\n0.558404 0.300579 0.610208 Sr\n0.557169 0.799517 0.609157 Sr\n0.446678 0.199628 0.388835 Sr\n0.446751 0.202437 0.888371 Sr\n0.948692 0.197509 0.388144 Sr\n0.946943 0.201429 0.889283 Sr\n0.305657 0.065815 0.109107 Ca\n0.305690 0.060044 0.603822 Ca\n0.310528 0.566352 0.109999 Ca\n0.805824 0.067816 0.109872 Ca\n0.803585 0.562622 0.110986 Ca\n0.198816 0.934892 0.393528 Ca\n0.195997 0.935655 0.891335 Ca\n0.695477 0.434825 0.892398 Ca\n0.055920 0.292578 0.108846 Ca\n0.059337 0.795124 0.109570 Ca\n0.555979 0.295388 0.107753 Ca\n0.551227 0.793168 0.109018 Ca\n0.447766 0.706249 0.393660 Ca\n0.442370 0.701328 0.891854 Ca\n0.951471 0.706767 0.393100 Ca\n0.950333 0.705878 0.893861 Ca\n0.008224 0.000167 0.002954 Ti\n0.006525 0.504425 0.005123 Ti\n0.502684 0.998832 0.999455 Ti\n0.754077 0.748568 0.002077 Ti\n0.006092 0.996651 0.497747 Mn\n0.003670 0.500257 0.498596 Mn\n0.503078 0.998723 0.498592 Mn\n0.506010 0.500583 0.002295 Mn\n0.504477 0.501310 0.499474 Mn\n0.255933 0.251532 0.002875 Mn\n0.254104 0.248061 0.497895 Mn\n0.255586 0.752150 0.001985 Mn\n0.255142 0.750234 0.498699 Mn\n0.756407 0.252069 0.003167 Mn\n0.754411 0.249654 0.499542 Mn\n0.754910 0.748166 0.498725 Mn\n0.108164 0.091162 0.246859 Mn\n0.112120 0.095028 0.749651 Mn\n0.109634 0.599035 0.248875 Mn\n0.111094 0.599681 0.750692 Mn\n0.607138 0.092900 0.244340 Mn\n0.606595 0.098301 0.747281 Mn\n0.608982 0.595596 0.248868 Mn\n0.614498 0.598690 0.754806 Mn\n0.357585 0.405317 0.248844 Mn\n0.364175 0.403023 0.750805 Mn\n0.356387 0.901662 0.250102 Mn\n0.361201 0.904047 0.750316 Mn\n0.860165 0.405333 0.249472 Mn\n0.861296 0.407682 0.755701 Mn\n0.860859 0.899521 0.245951 Mn\n0.866296 0.902101 0.751664 Mn\n0.127849 0.116351 0.491485 O\n0.127025 0.118514 0.990904 O\n0.120786 0.623449 0.488472 O\n0.121820 0.625380 0.990290 O\n0.623307 0.121046 0.492101 O\n0.625204 0.120326 0.994396 O\n0.621100 0.622478 0.488316 O\n0.627859 0.623415 0.988299 O\n0.134109 0.384236 0.015256 O\n0.132217 0.377108 0.506654 O\n0.137445 0.881425 0.013599 O\n0.136613 0.880568 0.507918 O\n0.640456 0.378270 0.013784 O\n0.630544 0.378300 0.505205 O\n0.639078 0.879794 0.015958 O\n0.628383 0.874328 0.503187 O\n0.371469 0.114658 0.490628 O\n0.374424 0.113455 0.991325 O\n0.375215 0.621290 0.487778 O\n0.374781 0.628188 0.993059 O\n0.877203 0.118086 0.492610 O\n0.877944 0.119903 0.993903 O\n0.875264 0.621142 0.489211 O\n0.875789 0.617818 0.987358 O\n0.383545 0.379853 0.014666 O\n0.381953 0.379414 0.506805 O\n0.387939 0.882998 0.014235 O\n0.381116 0.882432 0.507549 O\n0.885938 0.387774 0.013906 O\n0.881889 0.379888 0.506053 O\n0.890844 0.883770 0.015120 O\n0.884165 0.876516 0.504442 O\n0.081762 0.091578 0.128352 O\n0.080449 0.080964 0.633613 O\n0.074627 0.596994 0.127325 O\n0.073034 0.585077 0.634105 O\n0.577445 0.091792 0.130034 O\n0.573498 0.083335 0.631508 O\n0.581133 0.598197 0.137302 O\n0.575309 0.585210 0.633251 O\n0.437752 0.414854 0.363423 O\n0.444850 0.411797 0.864917 O\n0.439559 0.910541 0.365382 O\n0.450932 0.907480 0.875424 O\n0.938178 0.414918 0.364511 O\n0.946079 0.415535 0.872448 O\n0.947857 0.906260 0.367297 O\n0.950303 0.908494 0.874490 O\n0.334802 0.289007 0.140226 O\n0.326580 0.293980 0.635733 O\n0.329440 0.789078 0.139999 O\n0.321646 0.792822 0.628444 O\n0.838345 0.291376 0.140536 O\n0.825868 0.305469 0.640208 O\n0.832154 0.778470 0.125820 O\n0.823677 0.796988 0.630414 O\n0.188264 0.199422 0.365169 O\n0.189422 0.204733 0.862107 O\n0.198343 0.710849 0.369407 O\n0.195514 0.711760 0.861885 O\n0.686128 0.193357 0.359249 O\n0.687730 0.208096 0.860884 O\n0.693501 0.696959 0.363876 O\n0.706066 0.713267 0.875441 O\n0.424587 0.062245 0.241642 O\n0.427284 0.071260 0.743661 O\n0.429721 0.572331 0.248650 O\n0.432964 0.571094 0.758403 O\n0.924491 0.067340 0.240573 O\n0.937298 0.069643 0.750241 O\n0.924112 0.568433 0.248550 O\n0.938384 0.574502 0.759117 O\n0.179504 0.424545 0.240927 O\n0.185705 0.438379 0.751218 O\n0.178840 0.921659 0.248440 O\n0.183344 0.936418 0.759573 O\n0.674644 0.426370 0.240752 O\n0.686278 0.430708 0.758755 O\n0.673833 0.929284 0.240480 O\n0.686556 0.943842 0.751965 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Ti",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-O-Sr-Ti",
"density": 4.307729601256873,
"density_atomic": 0.0739307553020124,
"volume": 1947.768549255986,
"volume_molar": 8.145650258000376,
"formula_full": "Sr16 Ca16 Ti4 Mn28 O80",
"formula_reduced": "Sr4Ca4TiMn7O20",
"formula_anonymous": "AB4C4D7E20",
"energy": -1129.13615259,
"energy_per_atom": -7.841223281874999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1027.47215259,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 115.5522249,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:01.597000Z",
"spacegroup": 1
},
{
"id": "mp-1099948",
"created_at": "2022-09-04T14:39:40.023772Z",
"structure_string": "K16 Na16 Nb4 W28 O80\n1.0\n0.031517 0.028096 11.594069\n11.785613 0.049324 0.031863\n-5.843092 15.494372 -5.775306\nK Na Nb W O\n16 16 4 28 80\ndirect\n0.300436 0.061816 0.110841 K\n0.302696 0.561278 0.109741 K\n0.803093 0.060541 0.110661 K\n0.799170 0.559490 0.108938 K\n0.205304 0.937584 0.392038 K\n0.186204 0.935717 0.879980 K\n0.700539 0.442641 0.394939 K\n0.694416 0.427260 0.881345 K\n0.697392 0.933886 0.390661 K\n0.055990 0.292731 0.111991 K\n0.054920 0.795910 0.107916 K\n0.549779 0.293771 0.108874 K\n0.551551 0.794535 0.106340 K\n0.453497 0.713203 0.395008 K\n0.441811 0.704360 0.880845 K\n0.941289 0.701514 0.878019 K\n0.293879 0.071036 0.601695 Na\n0.306013 0.566353 0.602998 Na\n0.799518 0.061045 0.597807 Na\n0.815345 0.564654 0.603458 Na\n0.202825 0.441569 0.406562 Na\n0.195069 0.426091 0.898384 Na\n0.704207 0.937473 0.897548 Na\n0.047345 0.275250 0.598630 Na\n0.052960 0.792956 0.605125 Na\n0.564092 0.286639 0.600523 Na\n0.554875 0.786521 0.601841 Na\n0.448983 0.210935 0.404952 Na\n0.438868 0.212983 0.895437 Na\n0.952842 0.220372 0.403657 Na\n0.943137 0.213413 0.899157 Na\n0.951434 0.716791 0.404871 Na\n0.123676 0.573917 0.742830 Nb\n0.604548 0.578120 0.742042 Nb\n0.322361 0.413190 0.744853 Nb\n0.346025 0.917688 0.742130 Nb\n0.001492 0.998125 0.995736 W\n0.012646 0.001205 0.501242 W\n0.000953 0.495446 0.997012 W\n0.015175 0.503946 0.503072 W\n0.499426 0.996810 0.993770 W\n0.514034 0.008389 0.508644 W\n0.498459 0.496610 0.993425 W\n0.516730 0.502836 0.508375 W\n0.251914 0.248109 0.997254 W\n0.262068 0.256332 0.506342 W\n0.248476 0.744832 0.992388 W\n0.265740 0.752733 0.506079 W\n0.749301 0.244378 0.993338 W\n0.764515 0.250111 0.502596 W\n0.750779 0.745847 0.993159 W\n0.765771 0.753966 0.507567 W\n0.106846 0.104971 0.260323 W\n0.069838 0.121772 0.747112 W\n0.099730 0.595084 0.257792 W\n0.598142 0.103606 0.255754 W\n0.596218 0.085871 0.745412 W\n0.597094 0.604857 0.250931 W\n0.349135 0.400305 0.261242 W\n0.364607 0.894035 0.249629 W\n0.851505 0.405070 0.251146 W\n0.876115 0.392751 0.743291 W\n0.856234 0.906422 0.249357 W\n0.838460 0.913636 0.743732 W\n0.127221 0.127813 0.487858 O\n0.118717 0.120842 0.986387 O\n0.132455 0.620650 0.488889 O\n0.118996 0.611898 0.980303 O\n0.629186 0.126947 0.492211 O\n0.616078 0.111147 0.975133 O\n0.634371 0.625171 0.498929 O\n0.618949 0.616047 0.981058 O\n0.130318 0.377875 0.005951 O\n0.148959 0.391075 0.521292 O\n0.127617 0.873153 0.000953 O\n0.144586 0.880823 0.517958 O\n0.623792 0.370013 0.997364 O\n0.652016 0.389013 0.527373 O\n0.628661 0.874112 0.997265 O\n0.648395 0.889053 0.527862 O\n0.384398 0.130188 0.498941 O\n0.372746 0.117868 0.985670 O\n0.383290 0.619626 0.496585 O\n0.367301 0.614723 0.982512 O\n0.880568 0.119426 0.483646 O\n0.869218 0.115967 0.983551 O\n0.885154 0.623414 0.493897 O\n0.870139 0.615894 0.984551 O\n0.378544 0.377720 0.002559 O\n0.401814 0.390201 0.528962 O\n0.377675 0.875291 0.002086 O\n0.400176 0.891837 0.529614 O\n0.881592 0.376853 0.008701 O\n0.899775 0.385012 0.520746 O\n0.875769 0.875427 0.000382 O\n0.896259 0.882687 0.519986 O\n0.066463 0.077802 0.135718 O\n0.079706 0.096381 0.632695 O\n0.068250 0.586265 0.140632 O\n0.095134 0.609238 0.642120 O\n0.569403 0.076073 0.132756 O\n0.592783 0.117638 0.643870 O\n0.574117 0.582976 0.130718 O\n0.591457 0.619076 0.646559 O\n0.448808 0.394515 0.373007 O\n0.419201 0.408278 0.852911 O\n0.442163 0.926601 0.373564 O\n0.429578 0.909078 0.851067 O\n0.953904 0.402451 0.365920 O\n0.937228 0.394635 0.861176 O\n0.949639 0.901225 0.364817 O\n0.937117 0.912320 0.856989 O\n0.318838 0.306090 0.138171 O\n0.314242 0.288093 0.643244 O\n0.315113 0.798322 0.130623 O\n0.344537 0.784209 0.645803 O\n0.819686 0.294409 0.135625 O\n0.842120 0.263641 0.634723 O\n0.823889 0.796768 0.134289 O\n0.844205 0.782771 0.644867 O\n0.207285 0.226035 0.369055 O\n0.194244 0.200663 0.861613 O\n0.210366 0.706703 0.368452 O\n0.187490 0.695033 0.850865 O\n0.701691 0.215082 0.365949 O\n0.697203 0.199773 0.855815 O\n0.699804 0.704057 0.369174 O\n0.680969 0.699101 0.849518 O\n0.449129 0.072187 0.273120 O\n0.420053 0.065865 0.742435 O\n0.446514 0.536707 0.253205 O\n0.443711 0.530651 0.735034 O\n0.954441 0.071013 0.276425 O\n0.904886 0.075870 0.748348 O\n0.944476 0.567845 0.272134 O\n0.946804 0.535095 0.733196 O\n0.195211 0.450166 0.274082 O\n0.150269 0.404158 0.745475 O\n0.203670 0.959807 0.246391 O\n0.185323 0.935367 0.732190 O\n0.692864 0.454683 0.250233 O\n0.701796 0.447269 0.734849 O\n0.698189 0.959157 0.246395 O\n0.665808 0.929806 0.746652 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"K",
"Na",
"Nb",
"W",
"O"
],
"chemical_system": "K-Na-Nb-O-W",
"density": 6.096687948969922,
"density_atomic": 0.06784692687058091,
"volume": 2122.424797141988,
"volume_molar": 8.876070056182986,
"formula_full": "K16 Na16 Nb4 W28 O80",
"formula_reduced": "K4Na4NbW7O20",
"formula_anonymous": "AB4C4D7E20",
"energy": -1113.5872885,
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"energy_above_hull": null,
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"formation_energy": null,
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"energy_uncorrected": -934.3632885,
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"total_magnetization": 57.9999999,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:38.975000Z",
"spacegroup": 1
},
{
"id": "mp-1076496",
"created_at": "2022-09-04T14:39:29.127489Z",
"structure_string": "Sr16 Ca16 Mn32 O80\n1.0\n-0.001644 -0.012131 11.042109\n11.166806 0.000284 -0.001684\n-5.581989 15.734863 -5.537130\nSr Ca Mn O\n16 16 32 80\ndirect\n0.308830 0.559834 0.611231 Sr\n0.807545 0.056659 0.608721 Sr\n0.810655 0.558645 0.611191 Sr\n0.195831 0.439001 0.386318 Sr\n0.201014 0.442586 0.894069 Sr\n0.696353 0.439413 0.386208 Sr\n0.697643 0.937564 0.385912 Sr\n0.702146 0.941137 0.893869 Sr\n0.060982 0.299856 0.610579 Sr\n0.060027 0.802286 0.609811 Sr\n0.559114 0.301147 0.610826 Sr\n0.559209 0.801757 0.609687 Sr\n0.445845 0.197095 0.386356 Sr\n0.451413 0.201714 0.892217 Sr\n0.947119 0.196242 0.386322 Sr\n0.950340 0.201899 0.893448 Sr\n0.305222 0.063584 0.104490 Ca\n0.306953 0.058984 0.603990 Ca\n0.305438 0.564030 0.105787 Ca\n0.803787 0.063553 0.104064 Ca\n0.807036 0.563035 0.106189 Ca\n0.201711 0.936146 0.391944 Ca\n0.204385 0.938727 0.899570 Ca\n0.703349 0.439605 0.900074 Ca\n0.053992 0.291132 0.104971 Ca\n0.055945 0.791762 0.104816 Ca\n0.552863 0.290721 0.103476 Ca\n0.555422 0.790925 0.102925 Ca\n0.448114 0.704206 0.392004 Ca\n0.451453 0.709487 0.898324 Ca\n0.950190 0.704742 0.392027 Ca\n0.953958 0.710257 0.899578 Ca\n0.009710 0.000623 0.003731 Mn\n0.004700 0.997972 0.497343 Mn\n0.007175 0.502584 0.003307 Mn\n0.002278 0.499667 0.497615 Mn\n0.507946 0.000805 0.002822 Mn\n0.502192 0.998608 0.497441 Mn\n0.508422 0.502259 0.002997 Mn\n0.501904 0.499004 0.497227 Mn\n0.258140 0.252125 0.003659 Mn\n0.253422 0.247996 0.498557 Mn\n0.258343 0.752302 0.003008 Mn\n0.252600 0.748979 0.496929 Mn\n0.758301 0.253972 0.004665 Mn\n0.752898 0.249126 0.498356 Mn\n0.758447 0.749559 0.001719 Mn\n0.752575 0.746973 0.496283 Mn\n0.104769 0.085391 0.243558 Mn\n0.118442 0.093181 0.755645 Mn\n0.105254 0.598373 0.244872 Mn\n0.114734 0.604173 0.756622 Mn\n0.603262 0.085512 0.241478 Mn\n0.608766 0.099842 0.751852 Mn\n0.603672 0.592177 0.243188 Mn\n0.612891 0.596476 0.759095 Mn\n0.353285 0.408341 0.243420 Mn\n0.368286 0.408191 0.756185 Mn\n0.350709 0.897677 0.244067 Mn\n0.359790 0.904977 0.753872 Mn\n0.854585 0.409114 0.244387 Mn\n0.860180 0.415120 0.759585 Mn\n0.858779 0.896190 0.241659 Mn\n0.867938 0.903178 0.754226 Mn\n0.128404 0.118350 0.493831 O\n0.129963 0.121184 0.994902 O\n0.120884 0.623695 0.489438 O\n0.124955 0.626102 0.993229 O\n0.624920 0.122266 0.494343 O\n0.629190 0.125920 0.997942 O\n0.621959 0.622987 0.491592 O\n0.626787 0.621407 0.990617 O\n0.137518 0.382900 0.017227 O\n0.129205 0.375509 0.502709 O\n0.138381 0.880136 0.013092 O\n0.130959 0.876094 0.499035 O\n0.639401 0.384563 0.016694 O\n0.628421 0.375471 0.500846 O\n0.636454 0.877990 0.013460 O\n0.625267 0.871063 0.497472 O\n0.371431 0.116168 0.491744 O\n0.375211 0.117814 0.993379 O\n0.375775 0.623968 0.492730 O\n0.380115 0.624476 0.993955 O\n0.877562 0.121598 0.496666 O\n0.879672 0.122492 0.997466 O\n0.875251 0.622328 0.491866 O\n0.875554 0.618438 0.989915 O\n0.387665 0.385539 0.015560 O\n0.378510 0.376170 0.501924 O\n0.387776 0.883555 0.014246 O\n0.377877 0.878503 0.502739 O\n0.885341 0.385730 0.014169 O\n0.878407 0.375728 0.501257 O\n0.889909 0.881995 0.015050 O\n0.880503 0.873332 0.498985 O\n0.086867 0.090100 0.133359 O\n0.087071 0.074889 0.640282 O\n0.075175 0.596089 0.131143 O\n0.071766 0.583504 0.638926 O\n0.580055 0.092325 0.131537 O\n0.574598 0.078502 0.635268 O\n0.578228 0.596069 0.131730 O\n0.576364 0.579857 0.643415 O\n0.429678 0.417658 0.356874 O\n0.449008 0.415436 0.873281 O\n0.431982 0.913257 0.358952 O\n0.449042 0.913377 0.870255 O\n0.930821 0.417203 0.357627 O\n0.945637 0.415027 0.872676 O\n0.937492 0.914421 0.357478 O\n0.949546 0.910921 0.871738 O\n0.334259 0.291202 0.133286 O\n0.329631 0.301341 0.639384 O\n0.325311 0.786812 0.131459 O\n0.319459 0.803728 0.638358 O\n0.836271 0.293623 0.134555 O\n0.825860 0.315794 0.644352 O\n0.831481 0.783575 0.129242 O\n0.824205 0.806514 0.636666 O\n0.181091 0.188882 0.357213 O\n0.194502 0.206179 0.870613 O\n0.191253 0.697730 0.359656 O\n0.203190 0.712814 0.872961 O\n0.681661 0.183377 0.356220 O\n0.688522 0.209222 0.870050 O\n0.690078 0.687267 0.357530 O\n0.702830 0.707256 0.872001 O\n0.424608 0.058521 0.238083 O\n0.426757 0.066111 0.745160 O\n0.426262 0.577889 0.246272 O\n0.438695 0.583089 0.762163 O\n0.925999 0.062021 0.236920 O\n0.942768 0.067215 0.752552 O\n0.926615 0.577410 0.247482 O\n0.936909 0.579689 0.763737 O\n0.174002 0.428305 0.237961 O\n0.190407 0.441838 0.753844 O\n0.173689 0.917404 0.245840 O\n0.186966 0.927195 0.762565 O\n0.673012 0.424072 0.236710 O\n0.682906 0.430130 0.762750 O\n0.679346 0.921556 0.237206 O\n0.692619 0.941934 0.754224 O\n",
"nsites": 144,
"nelements": 4,
"elements": [
"Sr",
"Ca",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-O-Sr",
"density": 4.3504093140404185,
"density_atomic": 0.07424762605323477,
"volume": 1939.4559483525238,
"volume_molar": 8.11088661027652,
"formula_full": "Sr16 Ca16 Mn32 O80",
"formula_reduced": "SrCaMn2O5",
"formula_anonymous": "ABC2D5",
"energy": -1115.2911212,
"energy_per_atom": -7.745077230555555,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -1006.9551212,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 127.6066658,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:23.915000Z",
"spacegroup": 1
},
{
"id": "mp-1076895",
"created_at": "2022-09-04T14:41:00.904723Z",
"structure_string": "K20 Na12 Ta8 Nb24 O80\n1.0\n-0.017127 0.014424 11.524976\n11.559570 -0.021473 -0.016495\n-5.801407 15.791696 -5.734123\nK Na Ta Nb O\n20 12 8 24 80\ndirect\n0.305125 0.061972 0.122897 K\n0.310684 0.563434 0.116231 K\n0.796151 0.062077 0.108942 K\n0.811881 0.561978 0.122688 K\n0.812135 0.570255 0.622852 K\n0.200997 0.934943 0.387867 K\n0.190946 0.928611 0.878082 K\n0.691317 0.443580 0.383059 K\n0.684714 0.424831 0.879355 K\n0.694805 0.938037 0.379706 K\n0.688876 0.920979 0.875221 K\n0.044378 0.296252 0.113260 K\n0.063389 0.797263 0.117364 K\n0.555657 0.312796 0.121304 K\n0.561388 0.808526 0.122557 K\n0.438055 0.193268 0.380920 K\n0.452583 0.699757 0.389660 K\n0.445207 0.704624 0.890088 K\n0.947353 0.692001 0.379786 K\n0.936615 0.692361 0.875713 K\n0.296984 0.076144 0.603979 Na\n0.303974 0.569094 0.602941 Na\n0.801897 0.066193 0.598787 Na\n0.202953 0.441223 0.402809 Na\n0.198232 0.432515 0.896321 Na\n0.050085 0.281062 0.605844 Na\n0.058416 0.793853 0.608627 Na\n0.554154 0.292649 0.604294 Na\n0.556063 0.789499 0.608830 Na\n0.443276 0.210412 0.896562 Na\n0.954621 0.214117 0.404566 Na\n0.944722 0.211961 0.898567 Na\n0.998199 0.997673 0.999692 Ta\n0.998677 0.495877 0.999847 Ta\n0.498314 0.000725 0.999210 Ta\n0.507281 0.004292 0.507128 Ta\n0.498995 0.498694 0.998079 Ta\n0.247240 0.248127 0.999135 Ta\n0.249725 0.747541 0.999426 Ta\n0.750894 0.747634 0.001084 Ta\n0.004321 0.000493 0.501598 Nb\n0.007542 0.503367 0.504828 Nb\n0.506659 0.502139 0.503467 Nb\n0.254164 0.254982 0.503427 Nb\n0.257501 0.752109 0.504947 Nb\n0.744510 0.246436 0.997309 Nb\n0.756870 0.251256 0.501393 Nb\n0.759011 0.751770 0.503997 Nb\n0.098529 0.090563 0.253817 Nb\n0.085578 0.088319 0.747514 Nb\n0.146196 0.582112 0.254358 Nb\n0.141646 0.566144 0.749617 Nb\n0.627613 0.111962 0.251313 Nb\n0.582195 0.082036 0.745578 Nb\n0.615850 0.612298 0.251932 Nb\n0.590859 0.575270 0.746784 Nb\n0.350502 0.405350 0.253222 Nb\n0.345598 0.424629 0.747145 Nb\n0.374623 0.889711 0.254041 Nb\n0.372399 0.928131 0.746445 Nb\n0.870937 0.390500 0.252075 Nb\n0.866611 0.389926 0.747923 Nb\n0.898921 0.928162 0.253401 Nb\n0.875361 0.937445 0.748033 Nb\n0.127117 0.128507 0.503115 O\n0.119001 0.118794 0.994822 O\n0.132426 0.625919 0.501884 O\n0.120975 0.615332 0.987448 O\n0.626892 0.125108 0.501901 O\n0.611315 0.117681 0.988146 O\n0.631305 0.630939 0.505891 O\n0.625769 0.623797 0.999357 O\n0.121743 0.367581 0.994508 O\n0.134061 0.379571 0.508518 O\n0.121517 0.869073 0.994964 O\n0.139382 0.881455 0.514415 O\n0.614927 0.372487 0.995046 O\n0.632477 0.379306 0.510889 O\n0.624439 0.873923 0.999553 O\n0.637588 0.889905 0.519292 O\n0.380366 0.125696 0.503714 O\n0.368111 0.121859 0.991275 O\n0.378861 0.623126 0.501942 O\n0.368557 0.621056 0.992857 O\n0.876375 0.122508 0.492989 O\n0.871569 0.112903 0.988086 O\n0.882382 0.628499 0.502964 O\n0.875105 0.619567 0.996323 O\n0.368206 0.370282 0.994073 O\n0.379092 0.377991 0.507429 O\n0.371687 0.874970 0.998330 O\n0.389995 0.884430 0.515564 O\n0.875196 0.372914 0.998400 O\n0.888168 0.378735 0.513357 O\n0.871061 0.867424 0.991286 O\n0.885096 0.880877 0.507424 O\n0.052542 0.056439 0.123495 O\n0.061068 0.091004 0.636477 O\n0.073711 0.556986 0.125638 O\n0.092689 0.591516 0.643842 O\n0.557733 0.069352 0.121025 O\n0.566145 0.099407 0.638872 O\n0.556805 0.563627 0.122079 O\n0.569043 0.581590 0.637152 O\n0.439211 0.434048 0.373158 O\n0.429244 0.436227 0.864750 O\n0.442248 0.932179 0.379427 O\n0.434296 0.920005 0.858060 O\n0.939795 0.426121 0.375236 O\n0.934081 0.410786 0.867925 O\n0.949866 0.928155 0.369058 O\n0.938124 0.920650 0.856791 O\n0.303222 0.310622 0.124604 O\n0.318382 0.305962 0.636825 O\n0.308861 0.805796 0.121576 O\n0.341404 0.797067 0.642622 O\n0.805291 0.303501 0.122894 O\n0.830600 0.282807 0.633836 O\n0.824469 0.816785 0.126742 O\n0.851107 0.809057 0.645352 O\n0.185935 0.189140 0.373350 O\n0.176309 0.185064 0.864647 O\n0.196666 0.689030 0.372843 O\n0.195341 0.688434 0.860659 O\n0.689303 0.199243 0.373888 O\n0.673486 0.182177 0.859113 O\n0.687024 0.694891 0.377183 O\n0.676527 0.674843 0.866812 O\n0.489792 0.006212 0.248515 O\n0.409192 0.098588 0.746714 O\n0.481124 0.513822 0.249574 O\n0.417141 0.576733 0.737495 O\n0.934893 0.107487 0.264518 O\n0.911882 0.108595 0.748845 O\n0.985650 0.508571 0.246781 O\n0.972764 0.517818 0.747444 O\n0.189336 0.416534 0.265224 O\n0.171433 0.393504 0.749966 O\n0.233145 0.980662 0.249283 O\n0.197222 0.954634 0.735840 O\n0.746404 0.505071 0.249937 O\n0.706079 0.445302 0.738245 O\n0.735625 0.986721 0.247614 O\n0.698072 0.953078 0.734865 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"K",
"Na",
"Ta",
"Nb",
"O"
],
"chemical_system": "K-Na-Nb-O-Ta",
"density": 4.748799401101392,
"density_atomic": 0.06846239704584182,
"volume": 2103.3444082242527,
"volume_molar": 8.796275064642607,
"formula_full": "K20 Na12 Ta8 Nb24 O80",
"formula_reduced": "K5Na3Ta2Nb6O20",
"formula_anonymous": "A2B3C5D6E20",
"energy": -1142.77981638,
"energy_per_atom": -7.935970947083334,
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"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -1087.81981638,
"band_gap": 0.0,
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"total_magnetization": 4.0522555,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:57.306000Z",
"spacegroup": 1
},
{
"id": "mp-1076893",
"created_at": "2022-09-04T14:40:55.561214Z",
"structure_string": "Ba8 Sr24 Co20 Cu12 O80\n1.0\n-0.030156 0.011933 11.124812\n11.165359 -0.008093 -0.031495\n-5.579858 16.145700 -5.530980\nBa Sr Co Cu O\n8 24 20 12 80\ndirect\n0.308565 0.061298 0.117376 Ba\n0.310497 0.560819 0.117957 Ba\n0.807685 0.055822 0.119155 Ba\n0.807207 0.557927 0.115587 Ba\n0.187733 0.940485 0.875253 Ba\n0.051970 0.801135 0.113852 Ba\n0.557488 0.309127 0.115672 Ba\n0.931657 0.683615 0.874819 Ba\n0.304230 0.058246 0.614695 Sr\n0.309319 0.560456 0.611709 Sr\n0.804593 0.057838 0.610433 Sr\n0.803864 0.557144 0.609787 Sr\n0.196538 0.441593 0.391927 Sr\n0.193053 0.440460 0.884578 Sr\n0.198758 0.938837 0.393197 Sr\n0.695557 0.442061 0.390527 Sr\n0.695093 0.436461 0.884513 Sr\n0.690746 0.943107 0.390090 Sr\n0.688371 0.939328 0.884682 Sr\n0.061598 0.301544 0.110879 Sr\n0.052617 0.304413 0.613339 Sr\n0.054927 0.803444 0.610431 Sr\n0.562212 0.305323 0.613191 Sr\n0.558577 0.810316 0.112760 Sr\n0.557403 0.802946 0.611140 Sr\n0.445971 0.200212 0.391846 Sr\n0.444026 0.196196 0.884591 Sr\n0.449273 0.701694 0.393008 Sr\n0.442961 0.698425 0.884064 Sr\n0.946988 0.196174 0.391860 Sr\n0.945203 0.191597 0.884236 Sr\n0.941830 0.702140 0.394499 Sr\n0.991529 0.994611 0.983859 Co\n0.996107 0.000963 0.499504 Co\n0.994413 0.487868 0.984925 Co\n0.003094 0.504264 0.506487 Co\n0.494022 0.996350 0.989703 Co\n0.503151 0.000525 0.502565 Co\n0.495423 0.492661 0.982165 Co\n0.503445 0.497796 0.497335 Co\n0.244678 0.245989 0.991725 Co\n0.257233 0.254697 0.508972 Co\n0.247395 0.746846 0.993028 Co\n0.255919 0.753286 0.504427 Co\n0.747107 0.242126 0.988877 Co\n0.750840 0.249253 0.498455 Co\n0.738815 0.742825 0.987750 Co\n0.755336 0.754335 0.508368 Co\n0.119503 0.093692 0.258505 Co\n0.115464 0.593442 0.256727 Co\n0.620286 0.604290 0.259984 Co\n0.871773 0.407382 0.256007 Co\n0.112845 0.103972 0.744823 Cu\n0.117764 0.594538 0.747111 Cu\n0.619260 0.100702 0.256543 Cu\n0.614848 0.098845 0.747647 Cu\n0.609570 0.597495 0.747586 Cu\n0.360930 0.405147 0.255094 Cu\n0.363994 0.401283 0.747475 Cu\n0.367871 0.902651 0.254056 Cu\n0.367730 0.899646 0.745908 Cu\n0.863620 0.391499 0.745501 Cu\n0.861675 0.893530 0.257593 Cu\n0.856950 0.904853 0.744746 Cu\n0.117182 0.115464 0.497227 O\n0.116650 0.120642 0.991677 O\n0.116486 0.614179 0.496222 O\n0.112840 0.611952 0.991953 O\n0.614971 0.118814 0.496836 O\n0.615266 0.113677 0.992154 O\n0.621253 0.621944 0.498418 O\n0.615560 0.623773 0.992600 O\n0.131738 0.367477 0.997288 O\n0.138839 0.368567 0.507881 O\n0.117330 0.872448 0.997336 O\n0.136134 0.865546 0.505395 O\n0.628961 0.370805 0.995558 O\n0.636229 0.371720 0.505218 O\n0.621855 0.868928 0.999279 O\n0.633967 0.871347 0.505875 O\n0.363962 0.132721 0.496440 O\n0.367284 0.132225 0.990569 O\n0.365947 0.632209 0.496201 O\n0.366451 0.635029 0.993019 O\n0.866032 0.127766 0.496526 O\n0.874398 0.111130 0.993673 O\n0.866335 0.625321 0.494788 O\n0.861023 0.616269 0.989901 O\n0.382561 0.390758 0.997315 O\n0.388531 0.389156 0.509033 O\n0.378933 0.885187 0.997270 O\n0.384893 0.890031 0.508812 O\n0.887678 0.373997 0.997632 O\n0.888543 0.384678 0.506310 O\n0.861287 0.864361 0.996805 O\n0.882868 0.882729 0.509071 O\n0.086054 0.106676 0.157624 O\n0.069776 0.087820 0.633559 O\n0.079614 0.585787 0.150500 O\n0.079278 0.589569 0.637404 O\n0.573529 0.080040 0.144139 O\n0.575120 0.086980 0.636914 O\n0.581656 0.605817 0.156648 O\n0.579065 0.586559 0.638317 O\n0.440760 0.417130 0.369050 O\n0.440839 0.418241 0.859541 O\n0.436737 0.913555 0.365953 O\n0.437810 0.915004 0.857833 O\n0.944518 0.397670 0.358518 O\n0.939102 0.407632 0.858211 O\n0.938241 0.914651 0.369708 O\n0.923657 0.919478 0.858575 O\n0.319282 0.311573 0.139747 O\n0.327690 0.299536 0.637640 O\n0.327522 0.813870 0.138843 O\n0.329082 0.798730 0.635463 O\n0.840107 0.312983 0.148407 O\n0.818294 0.296197 0.634129 O\n0.818115 0.811722 0.145029 O\n0.822354 0.798620 0.632815 O\n0.197817 0.208653 0.358180 O\n0.186841 0.197654 0.857826 O\n0.197826 0.702290 0.360219 O\n0.187273 0.687965 0.860217 O\n0.695701 0.200978 0.367650 O\n0.690005 0.192619 0.859419 O\n0.692067 0.706440 0.365479 O\n0.671036 0.694340 0.860463 O\n0.463259 0.052163 0.262626 O\n0.454025 0.055697 0.748922 O\n0.462786 0.552481 0.262560 O\n0.446242 0.554572 0.746619 O\n0.968046 0.047316 0.262647 O\n0.952970 0.051092 0.746964 O\n0.951938 0.565456 0.263332 O\n0.956721 0.527102 0.735728 O\n0.192383 0.441852 0.254126 O\n0.202423 0.441473 0.747678 O\n0.204347 0.954827 0.259160 O\n0.208280 0.960357 0.735310 O\n0.706316 0.454463 0.259730 O\n0.706527 0.454167 0.750106 O\n0.702409 0.947234 0.254019 O\n0.695481 0.944571 0.747072 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"Ba",
"Sr",
"Co",
"Cu",
"O"
],
"chemical_system": "Ba-Co-Cu-O-Sr",
"density": 5.317339755878026,
"density_atomic": 0.07179473711084099,
"volume": 2005.7180483533805,
"volume_molar": 8.387997508372601,
"formula_full": "Ba8 Sr24 Co20 Cu12 O80",
"formula_reduced": "Ba2Sr6Co5Cu3O20",
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"total_magnetization": 32.0533853,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:56.974000Z",
"spacegroup": 1
},
{
"id": "mp-1076888",
"created_at": "2022-09-04T14:40:55.444413Z",
"structure_string": "K12 Na20 V12 Mo20 O80\n1.0\n0.013154 0.038017 11.382636\n11.720642 -0.020804 0.013714\n-5.894265 14.922238 -5.645568\nK Na V Mo O\n12 20 12 20 80\ndirect\n0.304421 0.070769 0.113821 K\n0.306258 0.567453 0.114916 K\n0.803110 0.066425 0.112571 K\n0.802823 0.568800 0.112483 K\n0.198467 0.932266 0.392643 K\n0.187192 0.922657 0.876226 K\n0.686591 0.424624 0.876318 K\n0.059052 0.297033 0.113174 K\n0.055506 0.794174 0.111177 K\n0.551908 0.296456 0.112050 K\n0.556924 0.792978 0.114075 K\n0.935733 0.700838 0.876164 K\n0.306862 0.072134 0.610622 Na\n0.308390 0.571125 0.610172 Na\n0.805826 0.069322 0.607929 Na\n0.806122 0.570295 0.607025 Na\n0.203136 0.434719 0.400700 Na\n0.198139 0.429038 0.888284 Na\n0.695477 0.437283 0.401835 Na\n0.702585 0.931925 0.400404 Na\n0.697539 0.928845 0.887746 Na\n0.057041 0.288145 0.608717 Na\n0.056308 0.787909 0.607063 Na\n0.557552 0.287479 0.607215 Na\n0.557190 0.787656 0.607990 Na\n0.445251 0.216154 0.400022 Na\n0.446509 0.209102 0.888321 Na\n0.447094 0.714185 0.397795 Na\n0.448103 0.709492 0.889350 Na\n0.947389 0.215077 0.402335 Na\n0.947699 0.209277 0.888271 Na\n0.950915 0.718837 0.403668 Na\n0.100266 0.086639 0.744138 V\n0.105541 0.578192 0.743205 V\n0.601482 0.080726 0.744976 V\n0.604880 0.592668 0.258331 V\n0.599298 0.586279 0.744210 V\n0.362602 0.416004 0.258674 V\n0.352257 0.412132 0.748190 V\n0.361845 0.913954 0.255107 V\n0.354013 0.912916 0.744520 V\n0.852954 0.407037 0.740411 V\n0.856584 0.913446 0.258958 V\n0.848988 0.915397 0.744878 V\n0.999588 0.997756 0.993531 Mo\n0.007620 0.001375 0.502998 Mo\n0.999391 0.495712 0.991892 Mo\n0.011744 0.500655 0.503563 Mo\n0.499031 0.996041 0.991571 Mo\n0.508855 0.001269 0.502561 Mo\n0.498878 0.495616 0.993926 Mo\n0.508323 0.500864 0.502672 Mo\n0.249189 0.247079 0.992492 Mo\n0.261170 0.254973 0.506374 Mo\n0.250945 0.746355 0.994273 Mo\n0.261848 0.751273 0.504180 Mo\n0.750440 0.244707 0.992148 Mo\n0.759255 0.251685 0.501616 Mo\n0.749132 0.748379 0.994518 Mo\n0.757146 0.750546 0.501441 Mo\n0.103987 0.096421 0.258103 Mo\n0.102910 0.585810 0.256110 Mo\n0.608511 0.092818 0.258539 Mo\n0.849976 0.412432 0.259830 Mo\n0.124991 0.125005 0.491054 O\n0.117671 0.119116 0.981376 O\n0.126670 0.617261 0.486126 O\n0.120670 0.613038 0.980822 O\n0.623861 0.116743 0.481980 O\n0.617146 0.112033 0.975738 O\n0.625492 0.619230 0.486434 O\n0.617398 0.618788 0.984225 O\n0.127657 0.374841 0.998732 O\n0.146432 0.388354 0.524222 O\n0.129854 0.876755 0.004732 O\n0.141059 0.883221 0.520486 O\n0.628689 0.374484 0.004548 O\n0.642118 0.384457 0.518057 O\n0.626878 0.874957 0.999603 O\n0.641171 0.884144 0.517201 O\n0.379930 0.122916 0.492215 O\n0.370168 0.117471 0.980994 O\n0.377667 0.617901 0.489415 O\n0.368143 0.613748 0.979296 O\n0.874142 0.116381 0.484587 O\n0.867825 0.113758 0.977840 O\n0.874990 0.616504 0.484185 O\n0.869498 0.617724 0.985898 O\n0.377316 0.376579 0.000750 O\n0.394950 0.387128 0.522941 O\n0.381283 0.875495 0.003743 O\n0.396263 0.887159 0.524714 O\n0.881130 0.374824 0.003034 O\n0.894946 0.385860 0.521664 O\n0.877453 0.879943 0.004302 O\n0.890204 0.884355 0.517823 O\n0.071560 0.092046 0.138540 O\n0.077040 0.109975 0.642712 O\n0.075407 0.587394 0.139696 O\n0.087580 0.608746 0.644451 O\n0.576603 0.089116 0.139193 O\n0.585700 0.105315 0.644290 O\n0.571810 0.582448 0.145319 O\n0.578676 0.610467 0.643176 O\n0.448599 0.391688 0.359458 O\n0.432396 0.395865 0.852418 O\n0.439707 0.892886 0.358519 O\n0.428314 0.896826 0.849176 O\n0.957560 0.384061 0.362343 O\n0.928328 0.400270 0.848703 O\n0.942743 0.889740 0.359486 O\n0.930731 0.905945 0.850254 O\n0.325336 0.313055 0.144020 O\n0.335142 0.288718 0.646544 O\n0.331521 0.806422 0.143158 O\n0.336037 0.787155 0.644518 O\n0.826168 0.301569 0.140492 O\n0.830587 0.279259 0.640559 O\n0.822885 0.811154 0.145242 O\n0.831709 0.789798 0.643245 O\n0.205962 0.225567 0.364810 O\n0.183910 0.202099 0.850321 O\n0.213726 0.709346 0.364039 O\n0.182441 0.691444 0.850895 O\n0.707588 0.229066 0.361640 O\n0.686245 0.194636 0.850093 O\n0.691337 0.716541 0.358435 O\n0.680318 0.701924 0.851611 O\n0.445318 0.061016 0.268006 O\n0.438201 0.052235 0.746001 O\n0.449624 0.559336 0.267856 O\n0.438459 0.549349 0.747553 O\n0.943844 0.058231 0.269376 O\n0.937414 0.051934 0.745294 O\n0.941527 0.566258 0.270483 O\n0.939881 0.535528 0.732196 O\n0.207022 0.451171 0.269282 O\n0.187431 0.439325 0.745045 O\n0.203799 0.956563 0.254015 O\n0.188445 0.949351 0.734345 O\n0.687247 0.456413 0.269159 O\n0.690478 0.450673 0.733941 O\n0.700291 0.951104 0.268437 O\n0.683923 0.941176 0.743903 O\n",
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"elements": [
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"Na",
"V",
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"O"
],
"chemical_system": "K-Mo-Na-O-V",
"density": 3.950632132576837,
"density_atomic": 0.07229212451585214,
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"volume_molar": 8.330286044753702,
"formula_full": "K12 Na20 V12 Mo20 O80",
"formula_reduced": "K3Na5V3(MoO4)5",
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"energy": -1055.48686229,
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"updated_at": "2021-11-28T01:35:02.915000Z",
"spacegroup": 1
},
{
"id": "mp-1247661",
"created_at": "2022-09-04T14:41:00.279206Z",
"structure_string": "Ca32 Ti4 Mn28 O80\n1.0\n11.034405 -0.045242 -0.209710\n-0.058270 15.453449 -0.016838\n-0.206028 -0.006170 11.186111\nCa Ti Mn O\n32 4 28 80\ndirect\n0.995402 0.110719 0.523576 Ca\n0.982429 0.122601 0.022362 Ca\n0.993802 0.614115 0.518842 Ca\n0.987344 0.614455 0.018479 Ca\n0.542732 0.130377 0.476585 Ca\n0.546181 0.121925 0.981685 Ca\n0.545569 0.628847 0.479800 Ca\n0.549175 0.628306 0.976843 Ca\n0.517971 0.372111 0.996255 Ca\n0.516873 0.373074 0.482181 Ca\n0.526374 0.871791 0.984357 Ca\n0.517526 0.870990 0.475688 Ca\n0.960384 0.383753 0.009465 Ca\n0.958122 0.386834 0.511082 Ca\n0.956907 0.879215 0.007323 Ca\n0.953788 0.880465 0.515146 Ca\n0.246344 0.394416 0.259856 Ca\n0.238910 0.398589 0.756459 Ca\n0.243872 0.884968 0.279685 Ca\n0.237205 0.894001 0.750187 Ca\n0.757251 0.375953 0.255651 Ca\n0.765167 0.377926 0.764626 Ca\n0.743993 0.869986 0.253350 Ca\n0.747162 0.869243 0.753813 Ca\n0.226315 0.125769 0.239109 Ca\n0.223957 0.117114 0.736431 Ca\n0.225317 0.619483 0.249535 Ca\n0.225946 0.618324 0.741322 Ca\n0.773785 0.118431 0.252131 Ca\n0.776438 0.122296 0.752678 Ca\n0.780095 0.622323 0.255093 Ca\n0.783444 0.623340 0.755146 Ca\n0.992789 0.992276 0.268744 Ti\n0.243602 0.974923 0.025972 Ti\n0.262700 0.245925 0.946739 Ti\n0.994546 0.252993 0.278757 Ti\n0.991632 0.996532 0.758779 Mn\n0.995436 0.496578 0.261632 Mn\n0.997778 0.497242 0.760161 Mn\n0.502603 0.995841 0.228570 Mn\n0.502648 0.987209 0.723631 Mn\n0.505327 0.494983 0.233070 Mn\n0.505762 0.488724 0.732989 Mn\n0.242563 0.003370 0.512884 Mn\n0.236406 0.509827 0.023512 Mn\n0.244292 0.501605 0.516228 Mn\n0.749403 0.000234 0.995296 Mn\n0.740531 0.001960 0.498699 Mn\n0.744518 0.501112 0.998760 Mn\n0.743953 0.502296 0.500141 Mn\n0.270908 0.246626 0.457115 Mn\n0.273616 0.738303 0.951581 Mn\n0.271957 0.741325 0.463578 Mn\n0.754302 0.247011 0.003814 Mn\n0.753682 0.248978 0.504982 Mn\n0.758144 0.747785 0.003608 Mn\n0.755458 0.747971 0.503684 Mn\n0.993055 0.253875 0.765376 Mn\n0.997118 0.751565 0.268850 Mn\n0.001487 0.754980 0.766082 Mn\n0.513856 0.247881 0.247256 Mn\n0.504227 0.252353 0.756204 Mn\n0.507582 0.745304 0.245307 Mn\n0.507746 0.746169 0.746689 Mn\n0.593373 0.251398 0.093391 O\n0.557636 0.252756 0.592232 O\n0.592929 0.755480 0.091970 O\n0.588076 0.757466 0.591235 O\n0.397911 0.186439 0.345500 O\n0.390388 0.187930 0.874141 O\n0.398811 0.681197 0.353465 O\n0.400813 0.675734 0.849315 O\n0.934144 0.233827 0.423463 O\n0.903268 0.238190 0.919261 O\n0.906857 0.735200 0.422704 O\n0.910114 0.737020 0.921218 O\n0.162735 0.260203 0.296902 O\n0.172337 0.256755 0.803390 O\n0.166395 0.752304 0.308441 O\n0.174799 0.756150 0.793346 O\n0.663015 0.225881 0.351330 O\n0.656030 0.226396 0.856126 O\n0.658181 0.728801 0.353196 O\n0.659819 0.729172 0.853496 O\n0.865525 0.265838 0.154159 O\n0.855103 0.272964 0.653446 O\n0.859153 0.773690 0.152566 O\n0.859459 0.774469 0.652099 O\n0.346558 0.512977 0.162171 O\n0.350782 0.510787 0.662458 O\n0.352922 0.033828 0.127672 O\n0.346959 0.012912 0.656056 O\n0.847733 0.484357 0.142095 O\n0.849708 0.483494 0.643100 O\n0.864837 0.979329 0.156971 O\n0.838842 0.980365 0.643585 O\n0.162259 0.008957 0.356958 O\n0.196567 0.012069 0.878060 O\n0.157550 0.505598 0.367139 O\n0.160472 0.506884 0.869548 O\n0.638977 0.023795 0.347469 O\n0.624930 0.022042 0.834670 O\n0.633645 0.524124 0.348504 O\n0.634929 0.521523 0.842730 O\n0.893690 0.013902 0.400466 O\n0.896426 0.017022 0.899669 O\n0.887791 0.518214 0.397183 O\n0.889293 0.513660 0.894513 O\n0.097480 0.469527 0.125732 O\n0.099223 0.474074 0.625094 O\n0.109971 0.964015 0.117314 O\n0.095243 0.977407 0.622724 O\n0.591508 0.497798 0.083206 O\n0.589881 0.494719 0.584910 O\n0.600744 0.990882 0.082955 O\n0.584508 0.995025 0.575407 O\n0.978684 0.376178 0.300815 O\n0.993978 0.374220 0.800671 O\n0.002421 0.874322 0.306257 O\n0.008347 0.877600 0.805546 O\n0.473558 0.372441 0.273615 O\n0.458062 0.378167 0.796416 O\n0.460669 0.872099 0.274994 O\n0.463155 0.873236 0.783604 O\n0.002378 0.123976 0.233827 O\n0.002302 0.127924 0.730172 O\n0.999438 0.627286 0.227271 O\n0.001552 0.629837 0.728527 O\n0.181565 0.177367 0.044596 O\n0.211463 0.133928 0.531323 O\n0.205785 0.636448 0.040210 O\n0.212256 0.630729 0.535903 O\n0.757328 0.122582 0.040496 O\n0.753559 0.125662 0.541576 O\n0.757689 0.626621 0.038133 O\n0.752691 0.624982 0.542710 O\n0.299313 0.378219 0.486271 O\n0.298352 0.354781 0.004362 O\n0.295693 0.876703 0.490274 O\n0.304565 0.865374 0.006418 O\n0.741882 0.374673 0.465258 O\n0.741488 0.372813 0.973150 O\n0.740872 0.876176 0.463420 O\n0.746195 0.875080 0.963484 O\n",
"nsites": 144,
"nelements": 4,
"elements": [
"Ca",
"Ti",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-O-Ti",
"density": 3.73794374770729,
"density_atomic": 0.07552106434010536,
"volume": 1906.7527882221461,
"volume_molar": 7.974120614719608,
"formula_full": "Ca32 Ti4 Mn28 O80",
"formula_reduced": "Ca8TiMn7O20",
"formula_anonymous": "AB7C8D20",
"energy": -1132.9523685,
"energy_per_atom": -7.86772478125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1031.2883685,
"band_gap": 0.1053000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 116.0000008,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:19.558000Z",
"spacegroup": 1
},
{
"id": "mp-1099672",
"created_at": "2022-09-04T14:40:34.745003Z",
"structure_string": "Sr20 Ca12 Mn28 Fe4 O80\n1.0\n-0.006785 -0.015914 11.015761\n11.118146 0.005614 -0.007113\n-5.547435 15.972021 -5.526044\nSr Ca Mn Fe O\n20 12 28 4 80\ndirect\n0.307932 0.057470 0.608104 Sr\n0.307782 0.558845 0.608666 Sr\n0.807918 0.058939 0.608860 Sr\n0.808956 0.558599 0.610361 Sr\n0.196924 0.439394 0.387797 Sr\n0.199656 0.442038 0.892632 Sr\n0.697613 0.440281 0.388575 Sr\n0.697664 0.940580 0.387821 Sr\n0.700563 0.940798 0.893330 Sr\n0.058872 0.299963 0.609154 Sr\n0.059263 0.801117 0.609647 Sr\n0.559097 0.301660 0.610206 Sr\n0.558669 0.800510 0.609551 Sr\n0.447527 0.198307 0.388075 Sr\n0.450286 0.202545 0.892534 Sr\n0.447338 0.698660 0.388139 Sr\n0.449227 0.701393 0.893070 Sr\n0.947482 0.196930 0.387382 Sr\n0.949947 0.200866 0.892545 Sr\n0.948210 0.699356 0.387832 Sr\n0.304936 0.063762 0.105736 Ca\n0.306227 0.563738 0.105773 Ca\n0.804812 0.062468 0.104967 Ca\n0.804742 0.562305 0.105120 Ca\n0.200526 0.938861 0.392910 Ca\n0.201119 0.939465 0.896953 Ca\n0.702796 0.440501 0.896853 Ca\n0.056422 0.292078 0.106312 Ca\n0.056295 0.793037 0.106452 Ca\n0.555414 0.293281 0.106097 Ca\n0.555240 0.792475 0.106000 Ca\n0.953565 0.708068 0.897888 Ca\n0.003230 0.999009 0.497731 Mn\n0.002877 0.499807 0.499153 Mn\n0.502456 0.999359 0.498015 Mn\n0.507627 0.501427 0.003679 Mn\n0.503227 0.499450 0.498940 Mn\n0.257423 0.251852 0.003530 Mn\n0.252513 0.247774 0.497577 Mn\n0.256466 0.753162 0.003983 Mn\n0.252494 0.749075 0.497867 Mn\n0.757508 0.253422 0.004538 Mn\n0.753116 0.249732 0.499014 Mn\n0.753503 0.749454 0.499154 Mn\n0.105730 0.091580 0.244873 Mn\n0.112060 0.095469 0.752556 Mn\n0.105865 0.597405 0.243346 Mn\n0.109269 0.602109 0.753700 Mn\n0.604819 0.092627 0.243274 Mn\n0.612176 0.100390 0.751678 Mn\n0.605486 0.593635 0.244629 Mn\n0.615336 0.597562 0.754795 Mn\n0.355340 0.401478 0.245130 Mn\n0.363411 0.404677 0.751873 Mn\n0.352777 0.902408 0.246715 Mn\n0.360261 0.904777 0.755125 Mn\n0.856066 0.402316 0.245148 Mn\n0.861258 0.408627 0.757112 Mn\n0.857864 0.899055 0.243347 Mn\n0.865487 0.900458 0.753567 Mn\n0.008224 0.001025 0.003770 Fe\n0.006526 0.501458 0.002896 Fe\n0.505881 0.002182 0.004143 Fe\n0.757345 0.750188 0.003040 Fe\n0.125543 0.118586 0.490686 O\n0.128667 0.120384 0.993444 O\n0.124657 0.622600 0.493580 O\n0.125318 0.627757 0.993640 O\n0.624828 0.123401 0.494605 O\n0.629191 0.127022 0.997099 O\n0.625352 0.623132 0.494666 O\n0.627638 0.618082 0.994117 O\n0.138307 0.379402 0.014704 O\n0.129221 0.375903 0.503729 O\n0.135852 0.879152 0.011874 O\n0.129823 0.876649 0.500948 O\n0.638331 0.381367 0.014156 O\n0.629449 0.376642 0.503431 O\n0.635144 0.879542 0.014411 O\n0.629482 0.876593 0.503645 O\n0.371135 0.116801 0.490042 O\n0.373086 0.121258 0.993953 O\n0.375118 0.621509 0.494302 O\n0.377024 0.624627 0.997446 O\n0.875952 0.122182 0.494938 O\n0.877820 0.122843 0.996793 O\n0.875160 0.621804 0.494011 O\n0.874516 0.617623 0.990087 O\n0.388533 0.384860 0.015403 O\n0.379666 0.376187 0.503445 O\n0.382648 0.883587 0.013943 O\n0.377740 0.877209 0.501651 O\n0.884302 0.381976 0.013606 O\n0.879535 0.377147 0.503488 O\n0.887804 0.881181 0.013036 O\n0.879847 0.877291 0.503046 O\n0.085195 0.091835 0.134486 O\n0.080006 0.080966 0.639440 O\n0.080191 0.594091 0.131860 O\n0.072770 0.583482 0.639197 O\n0.578671 0.094545 0.132945 O\n0.574511 0.083004 0.637551 O\n0.583998 0.597753 0.136740 O\n0.580236 0.582370 0.641381 O\n0.434347 0.418997 0.358959 O\n0.444314 0.416028 0.865416 O\n0.435848 0.918819 0.359917 O\n0.444234 0.919101 0.870285 O\n0.934293 0.418625 0.358879 O\n0.945672 0.414455 0.869946 O\n0.936180 0.918793 0.357571 O\n0.946854 0.910374 0.868576 O\n0.334222 0.288881 0.138190 O\n0.326377 0.303593 0.638806 O\n0.327922 0.790834 0.137770 O\n0.323494 0.807040 0.641387 O\n0.833415 0.290303 0.137326 O\n0.826832 0.311210 0.643353 O\n0.833320 0.786730 0.133257 O\n0.827294 0.804841 0.639992 O\n0.182497 0.192782 0.357481 O\n0.191437 0.204115 0.863175 O\n0.183344 0.697182 0.356983 O\n0.192421 0.709143 0.866098 O\n0.682769 0.188800 0.357218 O\n0.690133 0.208334 0.864816 O\n0.683938 0.690330 0.358333 O\n0.695324 0.703502 0.868399 O\n0.428387 0.062083 0.240015 O\n0.440482 0.064173 0.752201 O\n0.429500 0.564878 0.239785 O\n0.441218 0.568164 0.751901 O\n0.928671 0.064545 0.238595 O\n0.940373 0.065373 0.751888 O\n0.930493 0.564279 0.239861 O\n0.938287 0.576736 0.760944 O\n0.179544 0.427610 0.239872 O\n0.190950 0.440299 0.752391 O\n0.177458 0.922643 0.247249 O\n0.188553 0.931704 0.759948 O\n0.679704 0.425444 0.239882 O\n0.688173 0.431247 0.759987 O\n0.681229 0.925943 0.239395 O\n0.693583 0.938492 0.753187 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Mn",
"Fe",
"O"
],
"chemical_system": "Ca-Fe-Mn-O-Sr",
"density": 4.479200572497499,
"density_atomic": 0.0736371438807758,
"volume": 1955.5348348809819,
"volume_molar": 8.178129192178215,
"formula_full": "Sr20 Ca12 Mn28 Fe4 O80",
"formula_reduced": "Sr5Ca3Mn7FeO20",
"formula_anonymous": "AB3C5D7E20",
"energy": -1107.21695476,
"energy_per_atom": -7.6890066302777775,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -996.52895476,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 132.0038217,
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"updated_at": "2021-11-28T01:35:05.725000Z",
"spacegroup": 1
},
{
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"created_at": "2022-09-04T14:40:38.344298Z",
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"elements": [
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],
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"updated_at": "2021-11-28T01:35:04.401000Z",
"spacegroup": 142
},
{
"id": "mp-1076444",
"created_at": "2022-09-04T14:40:33.952208Z",
"structure_string": "Sr16 Ca16 Mn8 Fe24 O80\n1.0\n0.018247 -0.008336 11.060610\n11.326380 -0.000759 0.018752\n-5.673370 15.511794 -5.551312\nSr Ca Mn Fe O\n16 16 8 24 80\ndirect\n0.307394 0.559993 0.610041 Sr\n0.806418 0.060307 0.608754 Sr\n0.809272 0.559657 0.609963 Sr\n0.193227 0.432766 0.385636 Sr\n0.199618 0.441501 0.893433 Sr\n0.693495 0.433310 0.385558 Sr\n0.695709 0.934419 0.386174 Sr\n0.701331 0.937904 0.894867 Sr\n0.059243 0.297847 0.609291 Sr\n0.058271 0.800554 0.609124 Sr\n0.559024 0.300168 0.610663 Sr\n0.556837 0.796099 0.607874 Sr\n0.442942 0.198805 0.385092 Sr\n0.449067 0.201908 0.890937 Sr\n0.944746 0.201589 0.385939 Sr\n0.948365 0.203131 0.892513 Sr\n0.302713 0.066281 0.107647 Ca\n0.304228 0.060101 0.603534 Ca\n0.300607 0.568646 0.106991 Ca\n0.801867 0.068714 0.106996 Ca\n0.802439 0.567604 0.107713 Ca\n0.197932 0.930981 0.391065 Ca\n0.203191 0.938797 0.898880 Ca\n0.702840 0.439271 0.897472 Ca\n0.053077 0.287858 0.107428 Ca\n0.053826 0.789554 0.107109 Ca\n0.550093 0.288515 0.105585 Ca\n0.552828 0.789596 0.104292 Ca\n0.443030 0.709811 0.392008 Ca\n0.450472 0.708353 0.897182 Ca\n0.944799 0.710056 0.390817 Ca\n0.951872 0.708850 0.898605 Ca\n0.118175 0.094423 0.753443 Mn\n0.114348 0.603878 0.753800 Mn\n0.613054 0.598585 0.755358 Mn\n0.366638 0.405237 0.753510 Mn\n0.352463 0.896660 0.246766 Mn\n0.359851 0.898427 0.752098 Mn\n0.862009 0.410303 0.756002 Mn\n0.865246 0.900911 0.752010 Mn\n0.007961 0.001306 0.004608 Fe\n0.004724 0.998865 0.497892 Fe\n0.006580 0.502646 0.005096 Fe\n0.001352 0.499871 0.496817 Fe\n0.506870 0.001584 0.004125 Fe\n0.502071 0.000510 0.498377 Fe\n0.507060 0.502305 0.004150 Fe\n0.500905 0.498064 0.496229 Fe\n0.256903 0.252758 0.005016 Fe\n0.252744 0.247644 0.498228 Fe\n0.255844 0.753212 0.002801 Fe\n0.251750 0.748619 0.496976 Fe\n0.758541 0.255897 0.007463 Fe\n0.752567 0.249703 0.498334 Fe\n0.757704 0.750647 0.003785 Fe\n0.751147 0.746764 0.495283 Fe\n0.103648 0.080065 0.245811 Fe\n0.102939 0.594108 0.246881 Fe\n0.604428 0.084084 0.243532 Fe\n0.606900 0.091370 0.750123 Fe\n0.601145 0.590022 0.245406 Fe\n0.351725 0.413134 0.245589 Fe\n0.852160 0.412931 0.245921 Fe\n0.856115 0.902310 0.244024 Fe\n0.125209 0.116165 0.487951 O\n0.128703 0.121296 0.994303 O\n0.118087 0.622262 0.484671 O\n0.123321 0.625405 0.991860 O\n0.623105 0.121750 0.489847 O\n0.627537 0.125825 0.994525 O\n0.618760 0.621652 0.486494 O\n0.625599 0.621992 0.990798 O\n0.138904 0.383839 0.020619 O\n0.130362 0.376045 0.504975 O\n0.136597 0.881310 0.013932 O\n0.133017 0.877316 0.502326 O\n0.639247 0.384382 0.018031 O\n0.630013 0.376787 0.503727 O\n0.637012 0.879725 0.016869 O\n0.626929 0.873420 0.501027 O\n0.370303 0.115833 0.490732 O\n0.374511 0.117684 0.992974 O\n0.373118 0.620834 0.486888 O\n0.378959 0.624360 0.994482 O\n0.874802 0.118970 0.491438 O\n0.877691 0.122107 0.995389 O\n0.872610 0.619930 0.487191 O\n0.875191 0.618294 0.990505 O\n0.388399 0.387740 0.019379 O\n0.379481 0.378126 0.504151 O\n0.387654 0.885608 0.016004 O\n0.381199 0.882743 0.508563 O\n0.886777 0.387944 0.018560 O\n0.879783 0.378438 0.503724 O\n0.889630 0.884098 0.017715 O\n0.881711 0.876382 0.502323 O\n0.095439 0.103500 0.142266 O\n0.084625 0.080309 0.634889 O\n0.089158 0.609061 0.140578 O\n0.070969 0.586369 0.634654 O\n0.592467 0.107312 0.139934 O\n0.586311 0.094133 0.638705 O\n0.588281 0.610367 0.140802 O\n0.573614 0.582670 0.636660 O\n0.435625 0.403255 0.355403 O\n0.445912 0.411215 0.869337 O\n0.434449 0.909954 0.362384 O\n0.447525 0.907430 0.867801 O\n0.936097 0.403638 0.355614 O\n0.945321 0.410451 0.869091 O\n0.941702 0.898512 0.355795 O\n0.945458 0.906434 0.867991 O\n0.343588 0.285015 0.142698 O\n0.326517 0.294887 0.635708 O\n0.325836 0.787313 0.135331 O\n0.318449 0.795166 0.634507 O\n0.844033 0.286610 0.142112 O\n0.826098 0.307085 0.637796 O\n0.841315 0.779455 0.138304 O\n0.822268 0.799552 0.633593 O\n0.187563 0.199058 0.356033 O\n0.194000 0.209315 0.869201 O\n0.198403 0.709426 0.356755 O\n0.201662 0.712995 0.868678 O\n0.688319 0.197605 0.355915 O\n0.690383 0.215496 0.860493 O\n0.695361 0.700865 0.356175 O\n0.700750 0.707380 0.868538 O\n0.431308 0.047839 0.239594 O\n0.431666 0.058992 0.743207 O\n0.424597 0.572019 0.247644 O\n0.440597 0.576193 0.759857 O\n0.924792 0.056086 0.238810 O\n0.941741 0.057207 0.751114 O\n0.927095 0.570441 0.248296 O\n0.941311 0.574584 0.761348 O\n0.173555 0.434474 0.239641 O\n0.192422 0.443841 0.751954 O\n0.171221 0.922546 0.247753 O\n0.190633 0.930875 0.760924 O\n0.672529 0.431190 0.238089 O\n0.688541 0.438413 0.760111 O\n0.678571 0.927499 0.238687 O\n0.683361 0.937913 0.752622 O\n",
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}
]
}