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{
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"updated_at": "2021-11-28T01:35:34.369000Z",
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{
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{
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"elements": [
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"updated_at": "2021-11-28T01:35:28.596000Z",
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},
{
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"updated_at": "2021-11-28T01:34:55.703000Z",
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},
{
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"elements": [
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"updated_at": "2021-11-28T01:35:55.935000Z",
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{
"id": "mp-15125",
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O\n0.729707 0.062079 0.103592 O\n0.482211 0.882362 0.822594 O\n",
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],
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"formula_full": "Rb16 Cd8 Si40 O96",
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"updated_at": "2021-11-28T01:38:26.026000Z",
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},
{
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"id": "mp-1076695",
"created_at": "2022-09-04T14:42:03.949209Z",
"structure_string": "Sr28 Ca4 Ti32 O80\n1.0\n-0.006286 -0.019905 11.257465\n11.232570 0.001312 -0.006349\n-5.612366 15.722474 -5.653885\nSr Ca Ti O\n28 4 32 80\ndirect\n0.307402 0.059486 0.619832 Sr\n0.305865 0.558789 0.619058 Sr\n0.806956 0.057542 0.618245 Sr\n0.804757 0.563342 0.116853 Sr\n0.806401 0.559382 0.619132 Sr\n0.189558 0.439215 0.384781 Sr\n0.186353 0.440529 0.880451 Sr\n0.192355 0.939984 0.387896 Sr\n0.187034 0.940423 0.879579 Sr\n0.691706 0.440645 0.386909 Sr\n0.688641 0.440688 0.882368 Sr\n0.688670 0.936986 0.384769 Sr\n0.688377 0.939492 0.880426 Sr\n0.059042 0.303967 0.116459 Sr\n0.055659 0.309366 0.618960 Sr\n0.055704 0.808883 0.617851 Sr\n0.558164 0.303283 0.113277 Sr\n0.556174 0.310627 0.620498 Sr\n0.557396 0.802530 0.115331 Sr\n0.556813 0.808937 0.618945 Sr\n0.443362 0.197323 0.388277 Sr\n0.437626 0.188980 0.881034 Sr\n0.439333 0.698559 0.385458 Sr\n0.437979 0.689967 0.881478 Sr\n0.937712 0.192591 0.385390 Sr\n0.937996 0.189341 0.882180 Sr\n0.939271 0.695906 0.383263 Sr\n0.935762 0.687730 0.879659 Sr\n0.304750 0.059735 0.102746 Ca\n0.308095 0.563379 0.104911 Ca\n0.800793 0.057829 0.104935 Ca\n0.059333 0.791131 0.104334 Ca\n0.001244 0.998531 0.001920 Ti\n0.998100 0.000725 0.500283 Ti\n0.999588 0.499339 0.001348 Ti\n0.997415 0.499496 0.499858 Ti\n0.499611 0.998816 0.999906 Ti\n0.498577 0.002287 0.501750 Ti\n0.498608 0.498134 0.999899 Ti\n0.497748 0.501333 0.501102 Ti\n0.248915 0.251047 0.999673 Ti\n0.248092 0.249524 0.501471 Ti\n0.248639 0.750825 0.999401 Ti\n0.247770 0.749383 0.500489 Ti\n0.749873 0.248996 0.999738 Ti\n0.746930 0.249527 0.501351 Ti\n0.750855 0.751695 0.001666 Ti\n0.746965 0.748523 0.499990 Ti\n0.107144 0.096597 0.245548 Ti\n0.116699 0.117655 0.750776 Ti\n0.115835 0.612348 0.248587 Ti\n0.124713 0.617339 0.750192 Ti\n0.607514 0.113131 0.248153 Ti\n0.618278 0.117023 0.751114 Ti\n0.612343 0.614005 0.248334 Ti\n0.625539 0.617139 0.751227 Ti\n0.369168 0.396540 0.247435 Ti\n0.375160 0.384152 0.751500 Ti\n0.358818 0.892342 0.245902 Ti\n0.366498 0.883416 0.750757 Ti\n0.864818 0.386634 0.248868 Ti\n0.875450 0.382818 0.751220 Ti\n0.859162 0.892412 0.248212 Ti\n0.867738 0.882989 0.751198 Ti\n0.121056 0.123325 0.496747 O\n0.121452 0.120649 0.992928 O\n0.119020 0.620388 0.492568 O\n0.120213 0.622069 0.993802 O\n0.620046 0.122751 0.495859 O\n0.620679 0.119843 0.992110 O\n0.620773 0.623238 0.497615 O\n0.619900 0.620957 0.992507 O\n0.133918 0.384445 0.014466 O\n0.124626 0.376250 0.504058 O\n0.132431 0.881484 0.013748 O\n0.125369 0.877531 0.506339 O\n0.628971 0.377893 0.008438 O\n0.625313 0.378788 0.507414 O\n0.632013 0.882432 0.010245 O\n0.624453 0.877372 0.504895 O\n0.371054 0.123997 0.496856 O\n0.370096 0.120756 0.993866 O\n0.368584 0.621230 0.492165 O\n0.368458 0.620032 0.992652 O\n0.868324 0.121250 0.492991 O\n0.871547 0.118929 0.996043 O\n0.868918 0.620748 0.492164 O\n0.872343 0.623385 0.994971 O\n0.378203 0.380690 0.012065 O\n0.372596 0.376050 0.501633 O\n0.378845 0.881243 0.012124 O\n0.375331 0.878154 0.505205 O\n0.881250 0.379572 0.012815 O\n0.873878 0.376442 0.504731 O\n0.884720 0.881805 0.016963 O\n0.872603 0.874759 0.500264 O\n0.075816 0.090062 0.132665 O\n0.057965 0.075844 0.629005 O\n0.065334 0.594646 0.131700 O\n0.059112 0.577638 0.628621 O\n0.564268 0.085998 0.129572 O\n0.562729 0.077389 0.629784 O\n0.560379 0.580570 0.127491 O\n0.556359 0.576730 0.629480 O\n0.437832 0.419551 0.366027 O\n0.429678 0.415035 0.872278 O\n0.428944 0.927701 0.367164 O\n0.432399 0.916227 0.872464 O\n0.932005 0.413394 0.368018 O\n0.933092 0.417205 0.873840 O\n0.939536 0.925856 0.367923 O\n0.933858 0.915367 0.873960 O\n0.316357 0.283919 0.134090 O\n0.311371 0.303983 0.629288 O\n0.311753 0.785452 0.130414 O\n0.312767 0.800152 0.629208 O\n0.811963 0.283861 0.132177 O\n0.811373 0.299967 0.629866 O\n0.809827 0.794836 0.131181 O\n0.815467 0.802579 0.629433 O\n0.181484 0.188585 0.364817 O\n0.185368 0.205934 0.873664 O\n0.181441 0.702602 0.368918 O\n0.181700 0.705911 0.872921 O\n0.672356 0.199637 0.369252 O\n0.689058 0.203568 0.873284 O\n0.671904 0.692555 0.369631 O\n0.686563 0.706033 0.873618 O\n0.445855 0.033791 0.239463 O\n0.496115 0.002763 0.753701 O\n0.453317 0.536053 0.239403 O\n0.496032 0.506183 0.755188 O\n0.947092 0.039328 0.239384 O\n0.997271 0.002426 0.755118 O\n0.977393 0.511563 0.247111 O\n0.995078 0.504771 0.753146 O\n0.223791 0.479534 0.250034 O\n0.245699 0.500172 0.752338 O\n0.193985 0.950014 0.240765 O\n0.246496 0.002597 0.752181 O\n0.729399 0.489979 0.248078 O\n0.745236 0.497890 0.752537 O\n0.716984 0.984633 0.251885 O\n0.746374 0.999773 0.752517 O\n",
"nsites": 144,
"nelements": 4,
"elements": [
"Sr",
"Ca",
"Ti",
"O"
],
"chemical_system": "Ca-O-Sr-Ti",
"density": 4.5341519184867485,
"density_atomic": 0.07247367103815597,
"volume": 1986.9284657070402,
"volume_molar": 8.309418680929603,
"formula_full": "Sr28 Ca4 Ti32 O80",
"formula_reduced": "Sr7CaTi8O20",
"formula_anonymous": "AB7C8D20",
"energy": -1174.1239904199997,
"energy_per_atom": -8.15363882236111,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1119.16399042,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.6443803,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:33.682000Z",
"spacegroup": 1
}
]
}