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{
"count": 146323,
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"results": [
{
"id": "mp-1077688",
"created_at": "2022-09-04T14:40:25.463455Z",
"structure_string": "Sr4 Ca28 Ti4 Mn28 O80\n1.0\n-0.013575 0.007979 10.904118\n11.162224 0.002347 -0.013689\n-5.570524 15.398541 -5.434344\nSr Ca Ti Mn O\n4 28 4 28 80\ndirect\n0.309781 0.561618 0.609732 Sr\n0.057249 0.297264 0.609917 Sr\n0.561453 0.300129 0.611166 Sr\n0.446669 0.202001 0.888029 Sr\n0.305832 0.066528 0.112438 Ca\n0.304320 0.059659 0.603470 Ca\n0.310704 0.565695 0.111053 Ca\n0.807378 0.069106 0.112970 Ca\n0.805438 0.061935 0.604916 Ca\n0.804411 0.562867 0.112088 Ca\n0.805175 0.565006 0.606141 Ca\n0.199617 0.435409 0.392337 Ca\n0.199968 0.436566 0.893089 Ca\n0.196555 0.934287 0.391516 Ca\n0.193260 0.936167 0.889254 Ca\n0.699873 0.435401 0.392831 Ca\n0.694897 0.432663 0.891565 Ca\n0.700281 0.935203 0.390973 Ca\n0.696568 0.938067 0.889433 Ca\n0.057958 0.295738 0.111580 Ca\n0.060523 0.794681 0.111324 Ca\n0.055332 0.795993 0.606692 Ca\n0.556824 0.298161 0.111402 Ca\n0.552176 0.793684 0.112578 Ca\n0.556613 0.794845 0.606872 Ca\n0.448634 0.206070 0.392189 Ca\n0.449234 0.705476 0.392076 Ca\n0.441247 0.702582 0.891368 Ca\n0.947385 0.204305 0.390778 Ca\n0.948578 0.205209 0.888924 Ca\n0.949131 0.705095 0.391681 Ca\n0.948354 0.705599 0.889662 Ca\n0.006461 0.001331 0.000699 Ti\n0.005867 0.500189 0.000033 Ti\n0.505679 0.000965 0.002293 Ti\n0.755622 0.751069 0.002171 Ti\n0.005195 0.996102 0.497420 Mn\n0.003815 0.499922 0.497639 Mn\n0.505930 0.998139 0.498132 Mn\n0.507020 0.501789 0.001575 Mn\n0.506625 0.501221 0.498268 Mn\n0.255595 0.251080 0.001632 Mn\n0.254377 0.248253 0.496310 Mn\n0.254860 0.751339 0.000621 Mn\n0.256523 0.749523 0.498284 Mn\n0.757198 0.249681 0.001109 Mn\n0.755338 0.248642 0.497587 Mn\n0.756786 0.749742 0.499037 Mn\n0.109294 0.093711 0.249748 Mn\n0.102885 0.093143 0.747139 Mn\n0.111864 0.595092 0.250577 Mn\n0.106546 0.599131 0.749098 Mn\n0.610107 0.095015 0.250696 Mn\n0.609120 0.092616 0.745604 Mn\n0.612742 0.595678 0.251981 Mn\n0.615875 0.601928 0.753693 Mn\n0.359075 0.404592 0.252302 Mn\n0.363555 0.404264 0.751942 Mn\n0.359634 0.904771 0.252969 Mn\n0.361602 0.904324 0.748473 Mn\n0.858904 0.403396 0.252151 Mn\n0.862335 0.404745 0.751049 Mn\n0.857602 0.904222 0.249843 Mn\n0.860806 0.904184 0.748683 Mn\n0.123359 0.117183 0.486038 O\n0.122480 0.119652 0.985006 O\n0.121285 0.620403 0.485315 O\n0.122649 0.620492 0.985995 O\n0.621821 0.117007 0.483871 O\n0.628013 0.116816 0.989316 O\n0.622820 0.619673 0.484571 O\n0.624590 0.621567 0.986344 O\n0.140334 0.380322 0.017213 O\n0.130350 0.377244 0.504820 O\n0.138581 0.883070 0.015354 O\n0.136753 0.879934 0.513009 O\n0.640918 0.376029 0.014091 O\n0.636085 0.380737 0.507959 O\n0.639277 0.880828 0.017511 O\n0.636449 0.878370 0.511677 O\n0.372923 0.114233 0.486631 O\n0.370962 0.116389 0.989736 O\n0.373704 0.616536 0.483625 O\n0.370212 0.623626 0.989238 O\n0.872351 0.113933 0.484550 O\n0.874816 0.116930 0.986820 O\n0.872568 0.617280 0.484697 O\n0.873884 0.614687 0.984196 O\n0.385550 0.383912 0.014344 O\n0.384623 0.380010 0.506547 O\n0.387984 0.883441 0.014245 O\n0.387697 0.882368 0.512095 O\n0.886966 0.383115 0.012842 O\n0.882629 0.384942 0.510213 O\n0.890033 0.886576 0.017243 O\n0.887720 0.882198 0.513827 O\n0.081429 0.096040 0.128039 O\n0.076170 0.083447 0.630938 O\n0.078446 0.594037 0.127401 O\n0.073485 0.589040 0.631358 O\n0.578424 0.095034 0.128013 O\n0.580625 0.083776 0.629612 O\n0.579764 0.593514 0.129540 O\n0.578399 0.591932 0.629210 O\n0.446294 0.408996 0.366893 O\n0.448792 0.413993 0.870773 O\n0.445865 0.907337 0.367900 O\n0.453612 0.907246 0.873166 O\n0.944033 0.409140 0.367084 O\n0.957749 0.405081 0.873942 O\n0.949756 0.903126 0.370460 O\n0.952304 0.905385 0.872531 O\n0.334361 0.290164 0.140283 O\n0.321967 0.293535 0.631754 O\n0.331127 0.792295 0.139599 O\n0.327986 0.789060 0.626697 O\n0.836031 0.291847 0.139277 O\n0.821473 0.284240 0.627075 O\n0.833762 0.779547 0.127442 O\n0.828759 0.783545 0.627154 O\n0.199174 0.212132 0.369381 O\n0.187387 0.208467 0.859973 O\n0.200351 0.715925 0.371093 O\n0.192747 0.713854 0.861880 O\n0.700037 0.214902 0.370786 O\n0.693053 0.205074 0.859991 O\n0.699637 0.716232 0.371877 O\n0.707830 0.724343 0.874953 O\n0.419201 0.071311 0.250523 O\n0.425049 0.075744 0.741779 O\n0.421619 0.570175 0.250055 O\n0.431540 0.573235 0.757303 O\n0.919897 0.078916 0.249883 O\n0.921156 0.082380 0.748180 O\n0.921172 0.568672 0.250047 O\n0.926639 0.581245 0.749435 O\n0.176281 0.418971 0.250684 O\n0.180928 0.438529 0.757768 O\n0.175335 0.918308 0.250522 O\n0.171734 0.930190 0.750753 O\n0.675336 0.419176 0.250505 O\n0.679511 0.432054 0.759450 O\n0.667915 0.919095 0.249469 O\n0.671217 0.927397 0.749832 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Ti",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-O-Sr-Ti",
"density": 3.969988603658636,
"density_atomic": 0.0768063207125673,
"volume": 1874.8456984275026,
"volume_molar": 7.84068381889648,
"formula_full": "Sr4 Ca28 Ti4 Mn28 O80",
"formula_reduced": "SrCa7TiMn7O20",
"formula_anonymous": "ABC7D7E20",
"energy": -1134.9204714,
"energy_per_atom": -7.8813921625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1033.2564714,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 115.6730124,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:48.132000Z",
"spacegroup": 1
},
{
"id": "mp-1076862",
"created_at": "2022-09-04T14:40:18.420037Z",
"structure_string": "Sr8 Ca24 Mn20 Fe12 O80\n1.0\n0.000726 0.007292 10.957552\n11.143331 0.003800 0.000732\n-5.567095 15.555059 -5.469092\nSr Ca Mn Fe O\n8 24 20 12 80\ndirect\n0.309271 0.560468 0.610258 Sr\n0.808274 0.058836 0.610719 Sr\n0.199742 0.441576 0.892577 Sr\n0.059232 0.298901 0.609357 Sr\n0.058290 0.801681 0.610532 Sr\n0.559364 0.300931 0.610712 Sr\n0.448884 0.199572 0.890447 Sr\n0.946422 0.198281 0.385313 Sr\n0.304694 0.064529 0.108121 Ca\n0.306043 0.059479 0.604091 Ca\n0.306856 0.565961 0.109516 Ca\n0.805267 0.062039 0.105465 Ca\n0.806571 0.563044 0.107659 Ca\n0.807172 0.561356 0.606186 Ca\n0.199132 0.436546 0.390584 Ca\n0.198500 0.935029 0.390912 Ca\n0.200264 0.937877 0.896393 Ca\n0.695099 0.436335 0.391238 Ca\n0.701034 0.438041 0.895615 Ca\n0.698095 0.935260 0.391067 Ca\n0.700665 0.938248 0.893538 Ca\n0.057839 0.295376 0.109299 Ca\n0.056323 0.793337 0.107271 Ca\n0.555874 0.293856 0.108564 Ca\n0.556523 0.794451 0.108436 Ca\n0.558029 0.794610 0.606024 Ca\n0.449818 0.206234 0.390620 Ca\n0.448635 0.705897 0.391927 Ca\n0.451578 0.707874 0.895958 Ca\n0.951448 0.205226 0.895063 Ca\n0.947254 0.704715 0.390009 Ca\n0.948867 0.707555 0.894452 Ca\n0.004951 0.999341 0.498351 Mn\n0.002256 0.499508 0.496252 Mn\n0.256502 0.250933 0.002888 Mn\n0.253380 0.247924 0.495612 Mn\n0.112443 0.093317 0.246953 Mn\n0.113612 0.095080 0.755458 Mn\n0.109693 0.598404 0.249418 Mn\n0.109258 0.602357 0.751399 Mn\n0.606563 0.096277 0.249402 Mn\n0.609915 0.094403 0.749262 Mn\n0.607486 0.597574 0.249288 Mn\n0.616127 0.605414 0.753517 Mn\n0.359214 0.403499 0.248306 Mn\n0.366972 0.404905 0.751858 Mn\n0.358168 0.901008 0.249630 Mn\n0.363566 0.901020 0.750954 Mn\n0.857581 0.406687 0.248139 Mn\n0.860092 0.406443 0.752881 Mn\n0.858663 0.898470 0.246954 Mn\n0.859121 0.898316 0.752439 Mn\n0.007193 0.002564 0.002288 Fe\n0.005957 0.500377 0.001990 Fe\n0.506385 0.000821 0.002548 Fe\n0.502482 0.998399 0.496779 Fe\n0.506932 0.500975 0.002696 Fe\n0.503045 0.497192 0.494901 Fe\n0.256100 0.752465 0.002150 Fe\n0.252988 0.748857 0.497213 Fe\n0.756695 0.250423 0.001637 Fe\n0.753068 0.249511 0.497577 Fe\n0.756122 0.750330 0.000825 Fe\n0.752624 0.747372 0.496390 Fe\n0.127847 0.117767 0.489364 O\n0.125440 0.122637 0.987630 O\n0.119773 0.619091 0.486622 O\n0.123006 0.625383 0.992835 O\n0.621447 0.119221 0.485716 O\n0.628413 0.119783 0.993534 O\n0.623460 0.619852 0.487809 O\n0.624958 0.620392 0.989001 O\n0.137764 0.378680 0.015178 O\n0.132818 0.376981 0.504179 O\n0.136400 0.881588 0.012250 O\n0.131716 0.880344 0.504654 O\n0.637106 0.381218 0.014477 O\n0.637152 0.381896 0.509599 O\n0.634865 0.878454 0.012664 O\n0.629873 0.874026 0.506095 O\n0.370341 0.118325 0.486980 O\n0.372560 0.119138 0.992591 O\n0.373038 0.618218 0.487312 O\n0.378876 0.623628 0.994008 O\n0.874134 0.115912 0.489667 O\n0.874097 0.117796 0.987230 O\n0.871913 0.617242 0.487687 O\n0.873645 0.617610 0.988428 O\n0.385855 0.382812 0.016603 O\n0.380252 0.375254 0.503729 O\n0.385931 0.883204 0.012274 O\n0.382158 0.881603 0.509324 O\n0.885704 0.382019 0.012028 O\n0.880721 0.383429 0.505088 O\n0.887064 0.882935 0.014003 O\n0.881283 0.877238 0.501950 O\n0.085845 0.099404 0.131909 O\n0.077332 0.079514 0.634105 O\n0.079909 0.593452 0.135131 O\n0.069722 0.584231 0.633248 O\n0.579793 0.094087 0.136334 O\n0.577115 0.084942 0.633877 O\n0.579673 0.594781 0.135652 O\n0.576339 0.589022 0.635096 O\n0.448711 0.402002 0.365711 O\n0.446081 0.410808 0.867900 O\n0.441496 0.906059 0.364381 O\n0.450288 0.910900 0.866275 O\n0.942258 0.414072 0.361809 O\n0.944622 0.405215 0.866018 O\n0.944021 0.909998 0.362608 O\n0.944916 0.904055 0.866549 O\n0.326380 0.285150 0.129290 O\n0.325490 0.295316 0.632726 O\n0.329896 0.792637 0.135923 O\n0.322752 0.797652 0.633593 O\n0.832021 0.290909 0.136209 O\n0.824715 0.301016 0.635602 O\n0.828463 0.786258 0.134278 O\n0.823655 0.796010 0.634098 O\n0.192011 0.207795 0.366258 O\n0.196822 0.210147 0.874260 O\n0.192516 0.707372 0.364551 O\n0.196791 0.709953 0.867325 O\n0.689750 0.207012 0.363943 O\n0.690494 0.206577 0.864134 O\n0.693647 0.706426 0.363342 O\n0.699675 0.714694 0.867159 O\n0.427298 0.071666 0.249299 O\n0.429342 0.066287 0.742888 O\n0.429655 0.578478 0.249833 O\n0.442157 0.576967 0.758332 O\n0.925025 0.056452 0.239678 O\n0.931135 0.065897 0.758030 O\n0.923180 0.575952 0.248509 O\n0.927399 0.575673 0.751808 O\n0.172282 0.432920 0.249804 O\n0.189270 0.442079 0.751147 O\n0.180234 0.920339 0.248957 O\n0.191440 0.928763 0.759566 O\n0.677458 0.426625 0.248942 O\n0.685546 0.436788 0.758983 O\n0.676194 0.927503 0.250033 O\n0.675369 0.923185 0.750507 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Mn",
"Fe",
"O"
],
"chemical_system": "Ca-Fe-Mn-O-Sr",
"density": 4.1178499941549465,
"density_atomic": 0.07578926195762342,
"volume": 1900.0053078827411,
"volume_molar": 7.945902367234031,
"formula_full": "Sr8 Ca24 Mn20 Fe12 O80",
"formula_reduced": "Sr2Ca6Mn5Fe3O20",
"formula_anonymous": "A2B3C5D6E20",
"energy": -1096.53814765,
"energy_per_atom": -7.614848247569444,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -981.14614765,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 136.8268028,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:50.665000Z",
"spacegroup": 1
},
{
"id": "mp-1076890",
"created_at": "2022-09-04T14:40:19.699167Z",
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"updated_at": "2021-11-28T01:34:59.780000Z",
"spacegroup": 1
},
{
"id": "mp-560666",
"created_at": "2022-09-04T14:40:08.147654Z",
"structure_string": "K32 Nb16 Se88 O8\n1.0\n14.132398 0.000000 0.000000\n0.000000 16.395898 0.000000\n0.000000 0.000000 18.982246\nK Nb Se O\n32 16 88 8\ndirect\n0.234706 0.907293 0.803974 K\n0.977607 0.374448 0.404479 K\n0.747384 0.675105 0.547486 K\n0.252616 0.324895 0.452514 K\n0.765294 0.592707 0.303974 K\n0.522393 0.874448 0.595521 K\n0.022393 0.125552 0.904479 K\n0.747384 0.175105 0.952514 K\n0.765294 0.092707 0.196026 K\n0.022393 0.625552 0.595521 K\n0.265294 0.907293 0.303974 K\n0.095690 0.084305 0.622667 K\n0.595690 0.415695 0.622667 K\n0.404310 0.084305 0.122667 K\n0.522393 0.374448 0.904479 K\n0.752616 0.175105 0.452514 K\n0.752616 0.675105 0.047486 K\n0.265294 0.407293 0.196026 K\n0.252616 0.824895 0.047486 K\n0.904310 0.415695 0.122667 K\n0.247384 0.824895 0.547486 K\n0.477607 0.125552 0.404479 K\n0.904310 0.915695 0.377333 K\n0.977607 0.874448 0.095521 K\n0.734706 0.092707 0.696026 K\n0.477607 0.625552 0.095521 K\n0.095690 0.584305 0.877333 K\n0.247384 0.324895 0.952514 K\n0.734706 0.592707 0.803974 K\n0.595690 0.915695 0.877333 K\n0.404310 0.584305 0.377333 K\n0.234706 0.407293 0.696026 K\n0.106874 0.172298 0.324263 Nb\n0.106874 0.672298 0.175737 Nb\n0.606874 0.327702 0.324263 Nb\n0.075003 0.623104 0.370750 Nb\n0.424997 0.123104 0.629250 Nb\n0.893126 0.827702 0.675737 Nb\n0.575003 0.376896 0.129250 Nb\n0.606874 0.827702 0.175737 Nb\n0.075003 0.123104 0.129250 Nb\n0.893126 0.327702 0.824263 Nb\n0.393126 0.672298 0.675737 Nb\n0.575003 0.876896 0.370750 Nb\n0.393126 0.172298 0.824263 Nb\n0.424997 0.623104 0.870750 Nb\n0.924997 0.376896 0.629250 Nb\n0.924997 0.876896 0.870750 Nb\n0.775425 0.803722 0.780945 Se\n0.767873 0.974155 0.523593 Se\n0.075009 0.362491 0.827169 Se\n0.224575 0.696278 0.280945 Se\n0.668317 0.012054 0.354521 Se\n0.776870 0.887681 0.182751 Se\n0.724575 0.303722 0.219055 Se\n0.199377 0.150449 0.028988 Se\n0.403965 0.780653 0.885818 Se\n0.447337 0.521881 0.764480 Se\n0.924991 0.137509 0.327169 Se\n0.918972 0.429833 0.933699 Se\n0.831683 0.012054 0.854521 Se\n0.947337 0.478119 0.735520 Se\n0.066730 0.404824 0.564195 Se\n0.581028 0.929833 0.066301 Se\n0.199377 0.650449 0.471012 Se\n0.232127 0.525845 0.023593 Se\n0.403965 0.280653 0.614182 Se\n0.276870 0.112319 0.317249 Se\n0.418972 0.070167 0.933699 Se\n0.489712 0.776517 0.277654 Se\n0.331683 0.487946 0.854521 Se\n0.918972 0.929833 0.566301 Se\n0.732127 0.474155 0.476407 Se\n0.933270 0.595176 0.435805 Se\n0.267873 0.025845 0.976407 Se\n0.433270 0.904824 0.435805 Se\n0.275425 0.696278 0.780945 Se\n0.052663 0.521881 0.264480 Se\n0.552663 0.478119 0.235520 Se\n0.300623 0.650449 0.971012 Se\n0.267873 0.525845 0.523593 Se\n0.081028 0.070167 0.433699 Se\n0.075009 0.862491 0.672831 Se\n0.723130 0.387681 0.817249 Se\n0.223130 0.112319 0.817249 Se\n0.489712 0.276517 0.222346 Se\n0.331683 0.987946 0.645479 Se\n0.903965 0.719347 0.885818 Se\n0.010288 0.776517 0.777654 Se\n0.010288 0.276517 0.722346 Se\n0.767873 0.474155 0.976407 Se\n0.224575 0.196278 0.219055 Se\n0.596035 0.719347 0.385818 Se\n0.724575 0.803722 0.280945 Se\n0.418972 0.570167 0.566301 Se\n0.732127 0.974155 0.023593 Se\n0.096035 0.280653 0.114182 Se\n0.275425 0.196278 0.719055 Se\n0.699377 0.349551 0.028988 Se\n0.447337 0.021881 0.735520 Se\n0.989712 0.723483 0.277654 Se\n0.300623 0.150449 0.528988 Se\n0.510288 0.223483 0.722346 Se\n0.566730 0.595176 0.935805 Se\n0.552663 0.978119 0.264480 Se\n0.510288 0.723483 0.777654 Se\n0.775425 0.303722 0.719055 Se\n0.699377 0.849551 0.471012 Se\n0.052663 0.021881 0.235520 Se\n0.276870 0.612319 0.182751 Se\n0.232127 0.025845 0.476407 Se\n0.223130 0.612319 0.682751 Se\n0.933270 0.095176 0.064195 Se\n0.831683 0.512054 0.645479 Se\n0.168317 0.987946 0.145479 Se\n0.776870 0.387681 0.317249 Se\n0.581028 0.429833 0.433699 Se\n0.066730 0.904824 0.935805 Se\n0.424991 0.862491 0.172831 Se\n0.723130 0.887681 0.682751 Se\n0.424991 0.362491 0.327169 Se\n0.575009 0.137509 0.827169 Se\n0.566730 0.095176 0.564195 Se\n0.575009 0.637509 0.672831 Se\n0.800623 0.349551 0.528988 Se\n0.989712 0.223483 0.222346 Se\n0.081028 0.570167 0.066301 Se\n0.924991 0.637509 0.172831 Se\n0.596035 0.219347 0.114182 Se\n0.668317 0.512054 0.145479 Se\n0.433270 0.404824 0.064195 Se\n0.903965 0.219347 0.614182 Se\n0.096035 0.780653 0.385818 Se\n0.800623 0.849551 0.971012 Se\n0.947337 0.978119 0.764480 Se\n0.168317 0.487946 0.354521 Se\n0.616111 0.735470 0.126594 O\n0.383889 0.264530 0.873406 O\n0.116111 0.764530 0.126594 O\n0.116111 0.264530 0.373406 O\n0.883889 0.735470 0.626594 O\n0.383889 0.764530 0.626594 O\n0.616111 0.235470 0.373406 O\n0.883889 0.235470 0.873406 O\n",
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{
"id": "mp-1100247",
"created_at": "2022-09-04T14:40:08.751837Z",
"structure_string": "K20 Na12 Ta20 Nb12 O80\n1.0\n-0.005441 -0.018900 11.459687\n11.456509 -0.027884 -0.005735\n-5.763755 15.877305 -5.752392\nK Na Ta Nb O\n20 12 20 12 80\ndirect\n0.306568 0.056842 0.120218 K\n0.310394 0.557882 0.120581 K\n0.809209 0.059082 0.122360 K\n0.807724 0.559160 0.121061 K\n0.815230 0.572949 0.627631 K\n0.189537 0.941949 0.380047 K\n0.186405 0.925563 0.874727 K\n0.692046 0.443291 0.381924 K\n0.682239 0.422750 0.877704 K\n0.687337 0.938106 0.378761 K\n0.689103 0.924492 0.880797 K\n0.061276 0.310739 0.121954 K\n0.059035 0.810724 0.120872 K\n0.559398 0.313639 0.122373 K\n0.558117 0.809398 0.122511 K\n0.439524 0.187149 0.381342 K\n0.442669 0.689181 0.381277 K\n0.442253 0.705051 0.889753 K\n0.940218 0.690358 0.382006 K\n0.934781 0.693030 0.873017 K\n0.298854 0.076181 0.606672 Na\n0.301338 0.567342 0.601257 Na\n0.802338 0.066763 0.602268 Na\n0.195780 0.433463 0.383270 Na\n0.194660 0.427351 0.892261 Na\n0.049072 0.283819 0.606040 Na\n0.058113 0.798687 0.612738 Na\n0.552843 0.291859 0.609232 Na\n0.552048 0.787592 0.608420 Na\n0.441189 0.209621 0.895186 Na\n0.942023 0.193467 0.381707 Na\n0.946026 0.209475 0.898048 Na\n0.996986 0.998750 0.998658 Ta\n0.001278 0.000410 0.501689 Ta\n0.997429 0.497402 0.997624 Ta\n0.005542 0.503288 0.505919 Ta\n0.498902 0.000734 0.000920 Ta\n0.502153 0.001882 0.504222 Ta\n0.496635 0.499211 0.998089 Ta\n0.502651 0.499734 0.502725 Ta\n0.247124 0.246402 0.998307 Ta\n0.251570 0.254688 0.503635 Ta\n0.246254 0.746092 0.997554 Ta\n0.253799 0.752464 0.502870 Ta\n0.747849 0.246927 0.000270 Ta\n0.753894 0.251704 0.502312 Ta\n0.748722 0.746465 0.000050 Ta\n0.753571 0.754580 0.505249 Ta\n0.120188 0.118007 0.252430 Ta\n0.131113 0.616183 0.251032 Ta\n0.623954 0.112193 0.251925 Ta\n0.879527 0.388944 0.254100 Ta\n0.087504 0.088567 0.747015 Nb\n0.145762 0.562806 0.748872 Nb\n0.586055 0.075470 0.747540 Nb\n0.622729 0.618162 0.251671 Nb\n0.588763 0.577790 0.745708 Nb\n0.379230 0.379492 0.251523 Nb\n0.351237 0.427046 0.747271 Nb\n0.366680 0.877923 0.250397 Nb\n0.376344 0.928245 0.746798 Nb\n0.864096 0.388625 0.747957 Nb\n0.875935 0.877754 0.251282 Nb\n0.870757 0.933574 0.748911 Nb\n0.125822 0.128747 0.502922 O\n0.117133 0.120496 0.991516 O\n0.129870 0.628224 0.503733 O\n0.118309 0.617075 0.989701 O\n0.627773 0.126838 0.504163 O\n0.619713 0.122302 0.995716 O\n0.627790 0.628893 0.505703 O\n0.620737 0.620232 0.995617 O\n0.122026 0.372080 0.997476 O\n0.130765 0.381253 0.509235 O\n0.118800 0.871411 0.993965 O\n0.136196 0.883921 0.517407 O\n0.618718 0.368198 0.995084 O\n0.632603 0.378565 0.512461 O\n0.622975 0.874810 0.000122 O\n0.632510 0.884730 0.515402 O\n0.375889 0.129375 0.504632 O\n0.369805 0.119606 0.988814 O\n0.374560 0.624387 0.500438 O\n0.367435 0.618745 0.993243 O\n0.874837 0.123571 0.494934 O\n0.869786 0.121992 0.994294 O\n0.882527 0.629208 0.506717 O\n0.870686 0.617615 0.992554 O\n0.368290 0.369559 0.992100 O\n0.379001 0.380870 0.510283 O\n0.372531 0.876431 0.998844 O\n0.381539 0.881030 0.511960 O\n0.871921 0.369882 0.998724 O\n0.883805 0.378517 0.509332 O\n0.872377 0.870997 0.995933 O\n0.881340 0.882238 0.512117 O\n0.059472 0.067521 0.124366 O\n0.056767 0.088735 0.633965 O\n0.063457 0.567802 0.126131 O\n0.084387 0.579827 0.636717 O\n0.559427 0.068982 0.124983 O\n0.560991 0.089220 0.638328 O\n0.558025 0.562558 0.120784 O\n0.564425 0.577618 0.633030 O\n0.440005 0.429830 0.380434 O\n0.430489 0.435007 0.863970 O\n0.438393 0.934293 0.381664 O\n0.438272 0.926246 0.860645 O\n0.943142 0.430709 0.377711 O\n0.933664 0.413904 0.868840 O\n0.943902 0.928330 0.380872 O\n0.926483 0.935579 0.864580 O\n0.309502 0.302663 0.120049 O\n0.315018 0.309439 0.633030 O\n0.305007 0.805250 0.120615 O\n0.337724 0.801878 0.637749 O\n0.812496 0.307432 0.126386 O\n0.828772 0.290013 0.628925 O\n0.811500 0.804844 0.121432 O\n0.824828 0.813589 0.635984 O\n0.186653 0.201192 0.377860 O\n0.174880 0.188155 0.863312 O\n0.187906 0.697660 0.377833 O\n0.193093 0.685176 0.862452 O\n0.685949 0.197179 0.375860 O\n0.675765 0.176193 0.864584 O\n0.691094 0.698058 0.382236 O\n0.673348 0.675427 0.864213 O\n0.495134 0.008881 0.250654 O\n0.412334 0.101679 0.748829 O\n0.501294 0.498503 0.251663 O\n0.414587 0.584410 0.737258 O\n0.993770 0.017062 0.254619 O\n0.914702 0.103394 0.749113 O\n0.000091 0.505701 0.252955 O\n0.979734 0.511577 0.749221 O\n0.250984 0.506291 0.253205 O\n0.176075 0.390310 0.747939 O\n0.248306 0.013716 0.251717 O\n0.202016 0.957385 0.736923 O\n0.751053 0.493537 0.252653 O\n0.702077 0.442875 0.737619 O\n0.752769 0.011128 0.252793 O\n0.682589 0.932975 0.735620 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"K",
"Na",
"Ta",
"Nb",
"O"
],
"chemical_system": "K-Na-Nb-O-Ta",
"density": 5.641711372101421,
"density_atomic": 0.06918385639836841,
"volume": 2081.4104257333074,
"volume_molar": 8.704546224373267,
"formula_full": "K20 Na12 Ta20 Nb12 O80",
"formula_reduced": "K5Na3Ta5Nb3O20",
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"energy": -1171.8434806,
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"energy_uncorrected": -1116.8834806,
"band_gap": 0.0,
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"total_magnetization": 8.3491055,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:46.821000Z",
"spacegroup": 1
},
{
"id": "mp-1076881",
"created_at": "2022-09-04T14:45:56.765978Z",
"structure_string": "Ba12 Sr20 Co12 Cu20 O80\n1.0\n-0.050081 0.006244 11.219248\n11.171221 -0.006113 -0.051664\n-5.568302 16.260163 -5.575940\nBa Sr Co Cu O\n12 20 12 20 80\ndirect\n0.310533 0.055832 0.118797 Ba\n0.306565 0.554538 0.118981 Ba\n0.806665 0.059639 0.120887 Ba\n0.807211 0.554940 0.118201 Ba\n0.185411 0.947570 0.383348 Ba\n0.184280 0.941278 0.875471 Ba\n0.682553 0.437291 0.873318 Ba\n0.058636 0.315477 0.118228 Ba\n0.059864 0.810107 0.117338 Ba\n0.557274 0.310662 0.118850 Ba\n0.555717 0.812406 0.119713 Ba\n0.929866 0.687850 0.872739 Ba\n0.300316 0.058933 0.610525 Sr\n0.308211 0.554444 0.610842 Sr\n0.808187 0.054743 0.609751 Sr\n0.796467 0.556122 0.611459 Sr\n0.192567 0.446794 0.393162 Sr\n0.189675 0.434518 0.882342 Sr\n0.694372 0.444327 0.393116 Sr\n0.701243 0.947187 0.391268 Sr\n0.692623 0.940605 0.883845 Sr\n0.053768 0.304871 0.608802 Sr\n0.051049 0.804312 0.609495 Sr\n0.560012 0.304791 0.610659 Sr\n0.552748 0.799295 0.609295 Sr\n0.445603 0.193499 0.390539 Sr\n0.435599 0.190407 0.883187 Sr\n0.440337 0.694255 0.391913 Sr\n0.443930 0.694377 0.883638 Sr\n0.949309 0.196099 0.393125 Sr\n0.945680 0.191765 0.884804 Sr\n0.945264 0.698969 0.394155 Sr\n0.992319 0.001720 0.994230 Co\n0.994359 0.486270 0.982749 Co\n0.487784 0.994034 0.983015 Co\n0.501055 0.000321 0.502083 Co\n0.487169 0.491997 0.984915 Co\n0.496833 0.495755 0.497552 Co\n0.239376 0.738231 0.981927 Co\n0.249941 0.753260 0.503395 Co\n0.738369 0.239854 0.983134 Co\n0.752790 0.249820 0.500795 Co\n0.743206 0.747921 0.994275 Co\n0.748673 0.749662 0.497521 Co\n0.002394 0.004014 0.504997 Cu\n0.001438 0.501858 0.503351 Cu\n0.244643 0.244567 0.989850 Cu\n0.253695 0.253620 0.503805 Cu\n0.121144 0.112093 0.252008 Cu\n0.112241 0.100678 0.743920 Cu\n0.122586 0.607224 0.260721 Cu\n0.117827 0.591838 0.743122 Cu\n0.626332 0.112941 0.260165 Cu\n0.612096 0.092271 0.744744 Cu\n0.622402 0.609563 0.261189 Cu\n0.609954 0.605038 0.746179 Cu\n0.372336 0.398740 0.260096 Cu\n0.361352 0.398269 0.747854 Cu\n0.377101 0.898941 0.260318 Cu\n0.366572 0.898939 0.744642 Cu\n0.872119 0.403899 0.262793 Cu\n0.867253 0.390843 0.742834 Cu\n0.868636 0.895523 0.253050 Cu\n0.857262 0.903277 0.746981 Cu\n0.124736 0.130612 0.500238 O\n0.110519 0.115254 0.994365 O\n0.128127 0.633516 0.498497 O\n0.106837 0.611081 0.989483 O\n0.630277 0.127187 0.495786 O\n0.611970 0.108251 0.989525 O\n0.612956 0.617069 0.496388 O\n0.606457 0.613080 0.992567 O\n0.122900 0.367605 0.994412 O\n0.130166 0.377760 0.506014 O\n0.133169 0.860380 0.995948 O\n0.125729 0.880350 0.510096 O\n0.628162 0.358214 0.994887 O\n0.625255 0.378489 0.507861 O\n0.631491 0.862703 0.996844 O\n0.625010 0.874879 0.506164 O\n0.384231 0.120147 0.499924 O\n0.368346 0.122406 0.990296 O\n0.372282 0.616854 0.495149 O\n0.357233 0.626358 0.990384 O\n0.873791 0.121349 0.494347 O\n0.860584 0.133148 0.994478 O\n0.863308 0.628638 0.499818 O\n0.855563 0.632234 0.991923 O\n0.379289 0.381601 0.997406 O\n0.385012 0.381054 0.506000 O\n0.383802 0.878067 0.994029 O\n0.373604 0.872084 0.507978 O\n0.877523 0.383615 0.993974 O\n0.870001 0.375625 0.508343 O\n0.878564 0.885605 0.998108 O\n0.874957 0.879117 0.507030 O\n0.067388 0.083581 0.138715 O\n0.066073 0.089294 0.634931 O\n0.075694 0.588389 0.150650 O\n0.080054 0.586630 0.634060 O\n0.575984 0.088093 0.149546 O\n0.579265 0.084410 0.636108 O\n0.576648 0.586948 0.150517 O\n0.568375 0.588672 0.636989 O\n0.443788 0.408474 0.368656 O\n0.427259 0.410640 0.860334 O\n0.442137 0.912753 0.370295 O\n0.437977 0.912177 0.856282 O\n0.940865 0.416924 0.373066 O\n0.936757 0.407709 0.855029 O\n0.927690 0.903887 0.361424 O\n0.923731 0.928720 0.861211 O\n0.324737 0.312882 0.149393 O\n0.328065 0.307060 0.638296 O\n0.328040 0.808458 0.150024 O\n0.329986 0.797159 0.636521 O\n0.827031 0.314490 0.152401 O\n0.821467 0.292152 0.634113 O\n0.820732 0.809508 0.140199 O\n0.822882 0.801309 0.639027 O\n0.189691 0.205817 0.361854 O\n0.182943 0.191375 0.855318 O\n0.191746 0.699892 0.370898 O\n0.188192 0.685738 0.856021 O\n0.694248 0.209074 0.369746 O\n0.688610 0.184733 0.857960 O\n0.691522 0.707011 0.371636 O\n0.674328 0.698348 0.858684 O\n0.480203 0.039976 0.263762 O\n0.451527 0.055406 0.746256 O\n0.472565 0.542827 0.264254 O\n0.454579 0.545147 0.749388 O\n0.981892 0.035396 0.263823 O\n0.955421 0.048066 0.748055 O\n0.971141 0.546238 0.264372 O\n0.958563 0.530188 0.735093 O\n0.223981 0.469487 0.264046 O\n0.200917 0.438779 0.745753 O\n0.233602 0.985131 0.252094 O\n0.208444 0.959117 0.735661 O\n0.722016 0.470345 0.264840 O\n0.716606 0.469901 0.738411 O\n0.726471 0.975639 0.261110 O\n0.695524 0.940833 0.744910 O\n",
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"elements": [
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"Sr",
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"Cu",
"O"
],
"chemical_system": "Ba-Co-Cu-O-Sr",
"density": 5.425462528544143,
"density_atomic": 0.07066114174706081,
"volume": 2037.8951774578388,
"volume_molar": 8.52256361998353,
"formula_full": "Ba12 Sr20 Co12 Cu20 O80",
"formula_reduced": "Ba3Sr5Co3(CuO4)5",
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"energy": -899.77042925,
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"updated_at": "2021-11-28T01:37:08.240000Z",
"spacegroup": 1
},
{
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"created_at": "2022-09-04T14:47:02.052494Z",
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"updated_at": "2021-11-28T01:37:54.388000Z",
"spacegroup": 163
},
{
"id": "mp-683953",
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{
"id": "mp-686281",
"created_at": "2022-09-04T14:46:24.013605Z",
"structure_string": "Na48 Tb24 O72\n1.0\n7.344010 -0.113428 -0.955792\n-3.834241 6.065448 -0.920272\n-2.385578 -3.847104 41.073380\nTb Na O\n24 48 72\ndirect\n0.064978 0.934481 0.874243 Tb\n0.067330 0.934277 0.707892 Tb\n0.067990 0.933217 0.541881 Tb\n0.068025 0.929393 0.375082 Tb\n0.100420 0.953958 0.208078 Tb\n0.050599 0.894316 0.041971 Tb\n0.424695 0.555563 0.875260 Tb\n0.430749 0.562835 0.707575 Tb\n0.211446 0.729564 0.123173 Tb\n0.436114 0.568217 0.542079 Tb\n0.576951 0.420774 0.957957 Tb\n0.433731 0.569455 0.375715 Tb\n0.566269 0.430545 0.790952 Tb\n0.423049 0.579226 0.208709 Tb\n0.563886 0.431783 0.624588 Tb\n0.569251 0.437165 0.459091 Tb\n0.575305 0.444437 0.291407 Tb\n0.899580 0.046042 0.958588 Tb\n0.931975 0.070607 0.791585 Tb\n0.932010 0.066783 0.624786 Tb\n0.788554 0.270436 0.043494 Tb\n0.932670 0.065723 0.458774 Tb\n0.935022 0.065519 0.292424 Tb\n0.949401 0.105684 0.124696 Tb\n-0.002947 0.498016 0.832799 Na\n0.279247 0.796274 0.958184 Na\n0.997007 0.497753 0.665998 Na\n0.253082 0.748494 0.791386 Na\n0.002993 0.502247 0.500669 Na\n0.137633 0.368767 0.918097 Na\n0.498584 0.995218 0.914040 Na\n0.249736 0.742952 0.624194 Na\n0.002947 0.501984 0.333867 Na\n0.134018 0.363688 0.749246 Na\n0.253187 0.746883 0.458729 Na\n0.946494 0.469596 0.168918 Na\n0.137665 0.360161 0.582589 Na\n0.246933 0.745773 0.292104 Na\n0.609727 0.804617 0.000507 Na\n0.053506 0.530404 0.997749 Na\n0.134124 0.362466 0.416240 Na\n0.360198 0.129245 0.832753 Na\n0.635086 0.863978 0.833537 Na\n0.133116 0.363298 0.249515 Na\n0.356358 0.126700 0.665555 Na\n0.636111 0.865568 0.666356 Na\n0.230956 0.362751 0.083311 Na\n0.363889 0.134432 0.500311 Na\n0.643642 0.873300 0.501111 Na\n0.866884 0.636702 0.917152 Na\n0.364914 0.136022 0.333130 Na\n0.639802 0.870755 0.333914 Na\n0.408562 0.583853 0.040958 Na\n0.503886 0.003369 0.750097 Na\n0.865876 0.637534 0.750426 Na\n0.390273 0.195383 0.166159 Na\n0.661510 0.828489 0.164729 Na\n0.753067 0.254227 0.874563 Na\n0.500000 0.000000 0.583333 Na\n0.862335 0.639839 0.584078 Na\n0.338490 0.171511 0.001938 Na\n0.746813 0.253117 0.707937 Na\n0.496114 -0.003369 0.416570 Na\n0.865982 0.636312 0.417421 Na\n0.591438 0.416147 0.125709 Na\n0.750264 0.257048 0.542473 Na\n0.501416 0.004782 0.252627 Na\n0.862367 0.631233 0.248569 Na\n0.746918 0.251506 0.375281 Na\n0.500000 0.000000 0.083333 Na\n0.769044 0.637249 0.083356 Na\n0.720753 0.203726 0.208482 Na\n0.142311 0.652213 0.894208 O\n0.148248 0.652629 0.726439 O\n0.353235 0.847079 0.854904 O\n0.053855 0.211128 0.853847 O\n0.135502 0.641805 0.561233 O\n0.351438 0.846690 0.689757 O\n0.282041 0.422804 0.976989 O\n0.054974 0.207744 0.687180 O\n0.139037 0.645815 0.394964 O\n0.361021 0.855250 0.522222 O\n0.293902 0.439380 0.811753 O\n0.198290 0.052197 0.938481 O\n0.058188 0.207297 0.520752 O\n0.157175 0.662812 0.226705 O\n0.361535 0.855618 0.355442 O\n0.295247 0.440830 0.645190 O\n0.551948 0.697321 0.937209 O\n0.201199 0.055864 0.770923 O\n0.057231 0.206447 0.353946 O\n0.109894 0.628368 0.061709 O\n0.355742 0.859028 0.188383 O\n0.294711 0.443281 0.478128 O\n0.440866 0.281093 0.895811 O\n0.555305 0.705768 0.770561 O\n0.201618 0.052699 0.604278 O\n0.062080 0.218461 0.186936 O\n0.791087 0.941482 0.895575 O\n0.392830 0.915640 0.021267 O\n0.297496 0.447230 0.311941 O\n0.441844 0.290562 0.729044 O\n0.553521 0.705911 0.603876 O\n0.206505 0.056594 0.438368 O\n0.022548 0.186487 0.020684 O\n0.793495 0.943406 0.728299 O\n0.290150 0.465901 0.145423 O\n0.446479 0.294089 0.562790 O\n0.558156 0.709438 0.437623 O\n0.702504 0.552770 0.854725 O\n0.208913 0.058518 0.271092 O\n0.937920 0.781539 0.979731 O\n0.798382 0.947301 0.562388 O\n0.444695 0.294232 0.396106 O\n0.559134 0.718907 0.270856 O\n0.705289 0.556719 0.688539 O\n0.644258 0.140972 0.978284 O\n0.187384 0.025341 0.104276 O\n0.942769 0.793553 0.812720 O\n0.798801 0.944136 0.395744 O\n0.448052 0.302679 0.229458 O\n0.549459 0.741097 0.105199 O\n0.704753 0.559170 0.521477 O\n0.638465 0.144382 0.811225 O\n0.842824 0.337188 0.939962 O\n0.941812 0.792703 0.645915 O\n0.801710 0.947803 0.228186 O\n0.450541 0.258903 0.061467 O\n0.706098 0.560620 0.354913 O\n0.638979 0.144750 0.644444 O\n0.860963 0.354185 0.771702 O\n0.945026 0.792256 0.479487 O\n0.812616 0.974659 0.062390 O\n0.717959 0.577196 0.189678 O\n0.648562 0.153310 0.476910 O\n0.864498 0.358195 0.605434 O\n0.946145 0.788872 0.312819 O\n0.709850 0.534099 0.021244 O\n0.646765 0.152921 0.311762 O\n0.851752 0.347371 0.440228 O\n0.977452 0.813513 0.145983 O\n0.607170 0.084360 0.145399 O\n0.857689 0.347787 0.272458 O\n0.890106 0.371632 0.104958 O\n",
"nsites": 144,
"nelements": 3,
"elements": [
"Tb",
"Na",
"O"
],
"chemical_system": "Na-O-Tb",
"density": 5.734614215746832,
"density_atomic": 0.08193174916153471,
"volume": 1757.5604264970955,
"volume_molar": 7.350191862896628,
"formula_full": "Na48 Tb24 O72",
"formula_reduced": "Na2TbO3",
"formula_anonymous": "AB2C3",
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"band_gap": 0.0,
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"total_magnetization": 17.3118092,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:30.709000Z",
"spacegroup": 2
},
{
"id": "mp-1076204",
"created_at": "2022-09-04T14:46:28.240641Z",
"structure_string": "La28 Sm4 Cr8 Fe24 O80\n1.0\n0.000156 -0.006159 11.131412\n11.681328 -0.005742 -0.000222\n-5.848811 15.983964 -5.574030\nLa Sm Cr Fe O\n28 4 8 24 80\ndirect\n0.298703 0.064127 0.114289 La\n0.300762 0.062642 0.612481 La\n0.305281 0.563055 0.610796 La\n0.804330 0.064052 0.612543 La\n0.803578 0.564673 0.114735 La\n0.804193 0.561314 0.610607 La\n0.192740 0.436724 0.388674 La\n0.186793 0.437342 0.887644 La\n0.186052 0.937684 0.386052 La\n0.187783 0.935809 0.885658 La\n0.691883 0.437235 0.387877 La\n0.691425 0.934944 0.387680 La\n0.687155 0.935879 0.885305 La\n0.054265 0.299307 0.114160 La\n0.053207 0.300192 0.610711 La\n0.053468 0.799514 0.610957 La\n0.550185 0.298305 0.112974 La\n0.556692 0.299198 0.614259 La\n0.549935 0.800914 0.115167 La\n0.554786 0.797721 0.610358 La\n0.443270 0.200847 0.389375 La\n0.439714 0.203108 0.887859 La\n0.441221 0.699765 0.385408 La\n0.436785 0.699142 0.885367 La\n0.939943 0.200506 0.386733 La\n0.940448 0.202262 0.887739 La\n0.941188 0.700137 0.387879 La\n0.936936 0.698483 0.885328 La\n0.297052 0.566036 0.112241 Sm\n0.800176 0.066055 0.112852 Sm\n0.686808 0.434349 0.887910 Sm\n0.051882 0.797473 0.114046 Sm\n0.998550 0.998293 0.002028 Cr\n0.997711 0.501140 0.000815 Cr\n0.499945 0.999677 0.000804 Cr\n0.500491 0.998924 0.499653 Cr\n0.499492 0.502661 0.001027 Cr\n0.248136 0.751092 0.001097 Cr\n0.749469 0.249461 0.000578 Cr\n0.749928 0.750610 0.001463 Cr\n0.002958 0.000517 0.499548 Fe\n0.004747 0.500383 0.499555 Fe\n0.504261 0.499026 0.499460 Fe\n0.252961 0.251924 0.001627 Fe\n0.254196 0.249459 0.499682 Fe\n0.254536 0.751018 0.499177 Fe\n0.753464 0.248642 0.499668 Fe\n0.753523 0.749830 0.499624 Fe\n0.109458 0.104539 0.250482 Fe\n0.112306 0.106443 0.750613 Fe\n0.114754 0.606652 0.251299 Fe\n0.111525 0.602865 0.747415 Fe\n0.614533 0.104968 0.251351 Fe\n0.612998 0.106576 0.751001 Fe\n0.610144 0.604632 0.249753 Fe\n0.612284 0.603357 0.749351 Fe\n0.361245 0.396798 0.249327 Fe\n0.362994 0.394448 0.748169 Fe\n0.359509 0.893562 0.248739 Fe\n0.362082 0.894427 0.748065 Fe\n0.862901 0.393794 0.250862 Fe\n0.859568 0.394005 0.749044 Fe\n0.863381 0.896698 0.249232 Fe\n0.861493 0.894485 0.748285 Fe\n0.112394 0.118487 0.476089 O\n0.112622 0.114987 0.979705 O\n0.114197 0.618613 0.475796 O\n0.111319 0.618950 0.980402 O\n0.613285 0.112843 0.476987 O\n0.611559 0.117183 0.978444 O\n0.614200 0.615981 0.476581 O\n0.611200 0.614695 0.974230 O\n0.135460 0.387982 0.023437 O\n0.138629 0.386271 0.523846 O\n0.132434 0.881478 0.027762 O\n0.137031 0.886016 0.523207 O\n0.630815 0.380761 0.020093 O\n0.636223 0.381113 0.522397 O\n0.637443 0.886085 0.026426 O\n0.635855 0.884967 0.522107 O\n0.361949 0.105706 0.475707 O\n0.363970 0.110889 0.979074 O\n0.364507 0.609857 0.476049 O\n0.360890 0.611814 0.977927 O\n0.864094 0.110664 0.476746 O\n0.860669 0.108336 0.979093 O\n0.864580 0.609570 0.476514 O\n0.856614 0.606379 0.973884 O\n0.382981 0.397895 0.025351 O\n0.387270 0.387104 0.521548 O\n0.381795 0.890313 0.021873 O\n0.387615 0.891319 0.524204 O\n0.882679 0.389251 0.021683 O\n0.887381 0.389310 0.523212 O\n0.887013 0.892845 0.030912 O\n0.886552 0.888526 0.522492 O\n0.108386 0.124237 0.146589 O\n0.090601 0.115914 0.639835 O\n0.113546 0.624384 0.146377 O\n0.090093 0.615177 0.637795 O\n0.614112 0.122657 0.146597 O\n0.604108 0.122588 0.644905 O\n0.612347 0.624127 0.145993 O\n0.590041 0.612357 0.638439 O\n0.450323 0.383498 0.359124 O\n0.467325 0.378573 0.853666 O\n0.456658 0.876416 0.354385 O\n0.460855 0.877946 0.854511 O\n0.952071 0.385229 0.361843 O\n0.963058 0.379418 0.854816 O\n0.950714 0.885439 0.360434 O\n0.961881 0.877910 0.854634 O\n0.347002 0.274577 0.139298 O\n0.339947 0.272463 0.637571 O\n0.356031 0.769854 0.143623 O\n0.340878 0.774818 0.637507 O\n0.856356 0.271404 0.144779 O\n0.838211 0.275588 0.637954 O\n0.869344 0.770796 0.147053 O\n0.838234 0.773493 0.637619 O\n0.200073 0.223437 0.361338 O\n0.206721 0.225223 0.862101 O\n0.202592 0.729064 0.361716 O\n0.209165 0.724820 0.854586 O\n0.701049 0.226443 0.362196 O\n0.711795 0.229646 0.857311 O\n0.700473 0.722635 0.361178 O\n0.712504 0.728316 0.855045 O\n0.423831 0.067916 0.251007 O\n0.421958 0.069643 0.751326 O\n0.416653 0.565713 0.243432 O\n0.421335 0.567792 0.748550 O\n0.915760 0.068874 0.245370 O\n0.923775 0.068606 0.751212 O\n0.925157 0.566613 0.251184 O\n0.921658 0.566131 0.748544 O\n0.173075 0.433134 0.251638 O\n0.173567 0.430679 0.749501 O\n0.167063 0.928815 0.245421 O\n0.172810 0.933170 0.749135 O\n0.670950 0.431560 0.249820 O\n0.672221 0.432904 0.755820 O\n0.675186 0.932549 0.250739 O\n0.671101 0.931563 0.748254 O\n",
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"elements": [
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"Sm",
"Cr",
"Fe",
"O"
],
"chemical_system": "Cr-Fe-La-O-Sm",
"density": 6.015969694279241,
"density_atomic": 0.06931025025013275,
"volume": 2077.614775308421,
"volume_molar": 8.688672654141032,
"formula_full": "La28 Sm4 Cr8 Fe24 O80",
"formula_reduced": "La7SmCr2(Fe3O10)2",
"formula_anonymous": "AB2C6D7E20",
"energy": -1229.68977885,
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"updated_at": "2021-11-28T01:37:39.791000Z",
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},
{
"id": "mp-1099661",
"created_at": "2022-09-04T14:46:57.477948Z",
"structure_string": "Sr28 Ca4 Mn12 Fe20 O80\n1.0\n0.019740 -0.012349 11.183617\n11.342171 0.005129 0.020658\n-5.674028 15.862299 -5.619250\nSr Ca Mn Fe O\n28 4 12 20 80\ndirect\n0.306995 0.059308 0.608093 Sr\n0.307342 0.559230 0.608225 Sr\n0.807224 0.059528 0.608236 Sr\n0.805615 0.563991 0.108755 Sr\n0.807121 0.559194 0.608453 Sr\n0.196572 0.436045 0.390135 Sr\n0.198977 0.441725 0.892758 Sr\n0.198062 0.938074 0.389416 Sr\n0.199146 0.941074 0.892764 Sr\n0.698282 0.438267 0.391649 Sr\n0.699491 0.441788 0.892518 Sr\n0.697900 0.939698 0.390237 Sr\n0.699820 0.940754 0.892935 Sr\n0.057189 0.295212 0.109914 Sr\n0.056819 0.298570 0.607862 Sr\n0.057430 0.799285 0.608433 Sr\n0.556641 0.295714 0.108928 Sr\n0.557283 0.298887 0.608078 Sr\n0.557220 0.799918 0.110128 Sr\n0.557174 0.799170 0.608100 Sr\n0.446138 0.199621 0.388530 Sr\n0.448539 0.200872 0.892452 Sr\n0.445324 0.700513 0.388371 Sr\n0.448933 0.701883 0.892683 Sr\n0.946958 0.198548 0.387784 Sr\n0.949641 0.200831 0.892768 Sr\n0.946578 0.703476 0.390551 Sr\n0.949624 0.702320 0.892981 Sr\n0.302598 0.062690 0.105220 Ca\n0.303527 0.564137 0.105366 Ca\n0.806303 0.062341 0.106351 Ca\n0.057337 0.790694 0.105725 Ca\n0.111296 0.097460 0.750800 Mn\n0.110883 0.597454 0.750727 Mn\n0.608272 0.094115 0.247955 Mn\n0.611163 0.096924 0.750579 Mn\n0.611254 0.597648 0.750702 Mn\n0.358959 0.401075 0.247741 Mn\n0.360964 0.403368 0.750640 Mn\n0.355158 0.903673 0.246287 Mn\n0.361367 0.903414 0.750710 Mn\n0.861311 0.403534 0.750773 Mn\n0.860762 0.902540 0.248123 Mn\n0.861552 0.903250 0.750850 Mn\n0.007319 0.001723 0.005070 Fe\n0.003591 0.000378 0.499241 Fe\n0.006035 0.501842 0.002537 Fe\n0.004083 0.499549 0.500006 Fe\n0.505695 0.001268 0.003437 Fe\n0.503187 0.000182 0.499370 Fe\n0.504494 0.501595 0.001888 Fe\n0.503405 0.500440 0.499712 Fe\n0.255153 0.251962 0.002888 Fe\n0.254250 0.249850 0.500176 Fe\n0.255393 0.752514 0.004070 Fe\n0.254090 0.750214 0.500157 Fe\n0.754663 0.249468 0.001068 Fe\n0.752932 0.249173 0.499170 Fe\n0.756708 0.753438 0.003813 Fe\n0.753874 0.750635 0.500431 Fe\n0.106365 0.084977 0.245929 Fe\n0.109205 0.589743 0.248922 Fe\n0.605491 0.590021 0.247870 Fe\n0.857579 0.407082 0.249233 Fe\n0.124820 0.122912 0.492703 O\n0.126561 0.121952 0.993979 O\n0.123584 0.621885 0.491709 O\n0.126175 0.624023 0.995771 O\n0.624342 0.122875 0.493710 O\n0.627038 0.122811 0.995483 O\n0.624514 0.622898 0.492401 O\n0.624715 0.622992 0.992694 O\n0.135973 0.383039 0.011861 O\n0.131613 0.376903 0.506298 O\n0.134791 0.880380 0.013449 O\n0.130953 0.876857 0.505610 O\n0.632417 0.377733 0.008972 O\n0.630780 0.377669 0.505955 O\n0.635166 0.880925 0.009172 O\n0.630345 0.876754 0.505256 O\n0.374117 0.121161 0.492732 O\n0.375507 0.121760 0.995531 O\n0.373969 0.621103 0.492412 O\n0.374727 0.621106 0.995636 O\n0.874776 0.121333 0.493565 O\n0.875292 0.119828 0.995322 O\n0.873808 0.620007 0.491421 O\n0.878435 0.623831 0.995996 O\n0.382032 0.384171 0.011337 O\n0.381375 0.378960 0.506112 O\n0.380630 0.883111 0.010021 O\n0.381538 0.879075 0.506348 O\n0.883150 0.380749 0.009650 O\n0.880724 0.378762 0.505525 O\n0.886394 0.883189 0.013416 O\n0.881641 0.879126 0.506756 O\n0.090511 0.096096 0.139550 O\n0.076131 0.085702 0.636319 O\n0.085812 0.602920 0.141708 O\n0.075172 0.585669 0.635806 O\n0.580347 0.085380 0.135693 O\n0.575525 0.085542 0.636201 O\n0.584770 0.596411 0.139900 O\n0.575482 0.585998 0.636008 O\n0.439295 0.416792 0.362517 O\n0.439140 0.413992 0.864825 O\n0.436223 0.917824 0.361910 O\n0.439747 0.914606 0.864731 O\n0.940055 0.404286 0.359401 O\n0.940407 0.414759 0.865195 O\n0.940058 0.916810 0.363559 O\n0.940155 0.913624 0.864806 O\n0.325535 0.290913 0.136766 O\n0.325981 0.300466 0.636206 O\n0.326136 0.790558 0.136087 O\n0.325307 0.800219 0.635883 O\n0.831057 0.286981 0.141679 O\n0.825742 0.301089 0.636367 O\n0.827728 0.797536 0.135710 O\n0.825592 0.800159 0.635921 O\n0.190923 0.198622 0.357099 O\n0.189899 0.200870 0.865116 O\n0.190947 0.703953 0.358828 O\n0.189050 0.700152 0.864860 O\n0.685489 0.198012 0.363034 O\n0.690261 0.199927 0.865061 O\n0.688233 0.703773 0.358045 O\n0.691189 0.700677 0.864526 O\n0.430915 0.059985 0.240996 O\n0.441707 0.062138 0.750476 O\n0.432131 0.556154 0.241424 O\n0.441975 0.562183 0.750710 O\n0.934060 0.060408 0.241940 O\n0.941783 0.062072 0.750567 O\n0.936272 0.559127 0.248588 O\n0.941750 0.562206 0.750683 O\n0.183347 0.436223 0.249448 O\n0.191703 0.438294 0.750327 O\n0.175176 0.926297 0.242218 O\n0.191921 0.938241 0.750631 O\n0.685464 0.437959 0.249744 O\n0.691824 0.438115 0.750383 O\n0.689957 0.938374 0.249992 O\n0.691960 0.938158 0.750472 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Mn",
"Fe",
"O"
],
"chemical_system": "Ca-Fe-Mn-O-Sr",
"density": 4.680277331020561,
"density_atomic": 0.0715844567872741,
"volume": 2011.6098726280977,
"volume_molar": 8.41263736609172,
"formula_full": "Sr28 Ca4 Mn12 Fe20 O80",
"formula_reduced": "Sr7CaMn3(FeO4)5",
"formula_anonymous": "AB3C5D7E20",
"energy": -1078.3101438899998,
"energy_per_atom": -7.4882648881249985,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -958.21414389,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 147.5949602,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:46.717000Z",
"spacegroup": 1
},
{
"id": "mp-1076450",
"created_at": "2022-09-04T14:46:41.884576Z",
"structure_string": "Sr12 Ca20 Mn16 Fe16 O80\n1.0\n-0.000300 -0.001350 10.995448\n11.159524 -0.000349 -0.000305\n-5.580089 15.655022 -5.499476\nSr Ca Mn Fe O\n12 20 16 16 80\ndirect\n0.309341 0.560305 0.610815 Sr\n0.806305 0.057567 0.608605 Sr\n0.808499 0.559965 0.610831 Sr\n0.196611 0.438754 0.386619 Sr\n0.199121 0.442640 0.892644 Sr\n0.694817 0.936593 0.385745 Sr\n0.058926 0.299342 0.609562 Sr\n0.059160 0.802545 0.610855 Sr\n0.558833 0.300495 0.611181 Sr\n0.448827 0.199739 0.890488 Sr\n0.946174 0.197957 0.386094 Sr\n0.948605 0.200084 0.891475 Sr\n0.306892 0.063276 0.107581 Ca\n0.306303 0.059399 0.604336 Ca\n0.306623 0.565133 0.109182 Ca\n0.805011 0.062428 0.105389 Ca\n0.806929 0.563437 0.107894 Ca\n0.200719 0.935813 0.391313 Ca\n0.201512 0.939086 0.896758 Ca\n0.698981 0.437766 0.391535 Ca\n0.700832 0.439573 0.896032 Ca\n0.700112 0.937806 0.894373 Ca\n0.055356 0.293555 0.107026 Ca\n0.055542 0.794154 0.106902 Ca\n0.555702 0.293591 0.107641 Ca\n0.556276 0.793467 0.105979 Ca\n0.556501 0.796079 0.606160 Ca\n0.449661 0.205607 0.391679 Ca\n0.448136 0.704864 0.391604 Ca\n0.451147 0.706932 0.895616 Ca\n0.948863 0.704190 0.391701 Ca\n0.950407 0.707934 0.896746 Ca\n0.110622 0.092278 0.246552 Mn\n0.116369 0.094758 0.752919 Mn\n0.109285 0.600474 0.247617 Mn\n0.114282 0.603973 0.753457 Mn\n0.605574 0.097585 0.246801 Mn\n0.607887 0.094968 0.749691 Mn\n0.607434 0.594096 0.248148 Mn\n0.613937 0.605816 0.754352 Mn\n0.360854 0.401618 0.247301 Mn\n0.367474 0.403261 0.752716 Mn\n0.356190 0.901133 0.249033 Mn\n0.365430 0.900712 0.751506 Mn\n0.855450 0.405723 0.247961 Mn\n0.860387 0.409148 0.755122 Mn\n0.861097 0.897092 0.245152 Mn\n0.858474 0.898405 0.751391 Mn\n0.006253 0.000342 0.002402 Fe\n0.004014 0.997849 0.497230 Fe\n0.005461 0.501954 0.003048 Fe\n0.001764 0.499459 0.496813 Fe\n0.506392 0.000658 0.002157 Fe\n0.501980 0.998217 0.497765 Fe\n0.506910 0.501699 0.003019 Fe\n0.502552 0.499131 0.496466 Fe\n0.256768 0.251755 0.003721 Fe\n0.253301 0.247249 0.496778 Fe\n0.256820 0.752592 0.003190 Fe\n0.254166 0.750294 0.498600 Fe\n0.755551 0.251611 0.002971 Fe\n0.751468 0.249268 0.496851 Fe\n0.755870 0.750096 0.001035 Fe\n0.751539 0.746560 0.496136 Fe\n0.126752 0.118050 0.490836 O\n0.127293 0.120409 0.993428 O\n0.120947 0.624519 0.489891 O\n0.123529 0.626200 0.993342 O\n0.619739 0.122384 0.488778 O\n0.627359 0.120303 0.992791 O\n0.621590 0.618684 0.486886 O\n0.624475 0.620539 0.989193 O\n0.136445 0.381908 0.016518 O\n0.130619 0.376453 0.504710 O\n0.135880 0.880318 0.012370 O\n0.134026 0.879072 0.504508 O\n0.636733 0.381561 0.014588 O\n0.629584 0.376886 0.503205 O\n0.635239 0.879020 0.012586 O\n0.627032 0.872322 0.505242 O\n0.371144 0.115800 0.487843 O\n0.373173 0.117003 0.991619 O\n0.377577 0.623762 0.490814 O\n0.378587 0.624084 0.993889 O\n0.874357 0.120182 0.493093 O\n0.872768 0.117382 0.992246 O\n0.871270 0.617596 0.487711 O\n0.872754 0.617882 0.988635 O\n0.386297 0.384780 0.015331 O\n0.381499 0.377020 0.504291 O\n0.385894 0.883067 0.012596 O\n0.382823 0.881471 0.509904 O\n0.884216 0.383741 0.013960 O\n0.877944 0.378673 0.502991 O\n0.886652 0.881917 0.013127 O\n0.881286 0.875047 0.502677 O\n0.083761 0.094014 0.135174 O\n0.081762 0.079126 0.636044 O\n0.076513 0.598571 0.134840 O\n0.070935 0.584683 0.635464 O\n0.577234 0.095849 0.134542 O\n0.577427 0.084064 0.634709 O\n0.581481 0.596150 0.136348 O\n0.574560 0.589567 0.636301 O\n0.438839 0.407804 0.362452 O\n0.445260 0.412262 0.867539 O\n0.436563 0.905306 0.363381 O\n0.451400 0.909523 0.866248 O\n0.937991 0.414962 0.362348 O\n0.942781 0.411819 0.867645 O\n0.941485 0.910387 0.362115 O\n0.943570 0.907490 0.866398 O\n0.334659 0.289137 0.135516 O\n0.328165 0.296072 0.635730 O\n0.330240 0.792491 0.136202 O\n0.325404 0.798324 0.635263 O\n0.829867 0.291632 0.136222 O\n0.822870 0.307421 0.637661 O\n0.830543 0.785968 0.132976 O\n0.820503 0.800236 0.634039 O\n0.190122 0.196656 0.361977 O\n0.190557 0.205079 0.867136 O\n0.194708 0.703810 0.363832 O\n0.199352 0.710559 0.867740 O\n0.687650 0.201769 0.362571 O\n0.687288 0.207485 0.864556 O\n0.691619 0.698130 0.362268 O\n0.698449 0.714551 0.867353 O\n0.428028 0.069653 0.249329 O\n0.428398 0.066160 0.743368 O\n0.429554 0.573573 0.248980 O\n0.441041 0.575161 0.758602 O\n0.931342 0.061465 0.239882 O\n0.939300 0.058477 0.750292 O\n0.929287 0.572366 0.249008 O\n0.940483 0.575131 0.760222 O\n0.180134 0.431212 0.240678 O\n0.192276 0.441230 0.751500 O\n0.177782 0.922462 0.247704 O\n0.193250 0.932451 0.759970 O\n0.675673 0.424587 0.247853 O\n0.686471 0.438621 0.759262 O\n0.681575 0.931539 0.240898 O\n0.680085 0.927131 0.752004 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Mn",
"Fe",
"O"
],
"chemical_system": "Ca-Fe-Mn-O-Sr",
"density": 4.240743090000615,
"density_atomic": 0.07496763054504767,
"volume": 1920.8290158439931,
"volume_molar": 8.032987992572776,
"formula_full": "Sr12 Ca20 Mn16 Fe16 O80",
"formula_reduced": "Sr3Ca5Mn4(FeO5)4",
"formula_anonymous": "A3B4C4D5E20",
"energy": -1089.31855149,
"energy_per_atom": -7.564712163124999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -971.57455149,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 143.6865622,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:49.707000Z",
"spacegroup": 1
}
]
}