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{
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{
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N\n0.737386 0.291225 0.539245 N\n0.708775 0.262614 0.960755 N\n0.262614 0.708775 0.460755 N\n0.291225 0.737386 0.039245 N\n0.555422 0.756040 0.919170 O\n0.243960 0.444578 0.580830 O\n0.444578 0.243960 0.080830 O\n0.756040 0.555422 0.419170 O\n",
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},
{
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{
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Pb\n0.999276 0.124218 0.750440 Pb\n0.999496 0.374997 0.748883 Pb\n0.000593 0.875186 0.250071 Pb\n0.000641 0.624490 0.750707 Pb\n0.999313 0.000199 0.500139 Pb\n0.002783 0.116459 0.001142 O\n0.999797 0.383032 0.999046 O\n0.999117 0.881455 0.001107 O\n0.000424 0.940818 0.117505 O\n0.000953 0.058033 0.882888 O\n0.999703 0.806319 0.383969 O\n0.249346 0.250886 0.000580 O\n0.249214 0.750542 0.996435 O\n0.249387 0.001231 0.499569 O\n0.231938 0.501018 0.499721 O\n0.248627 0.373127 0.249755 O\n0.247567 0.122077 0.748627 O\n0.249234 0.877156 0.250524 O\n0.249391 0.625955 0.748722 O\n0.265378 0.125467 0.251146 O\n0.247925 0.623208 0.251040 O\n0.246846 0.376663 0.748783 O\n0.264814 0.872723 0.751457 O\n0.235444 0.997878 0.000282 O\n0.235458 0.499350 0.000739 O\n0.233983 0.251002 0.501783 O\n0.233623 0.747539 0.499552 O\n0.501928 0.243048 0.248669 O\n0.500074 0.067521 0.367899 O\n0.496649 0.992520 0.749897 O\n0.501243 0.375394 0.000812 O\n0.498012 0.749651 0.252597 O\n0.497599 0.124433 0.000041 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O\n0.734156 0.875973 0.748640 O\n0.751121 0.371984 0.250979 O\n0.750305 0.121633 0.751279 O\n0.752220 0.876606 0.248792 O\n0.752056 0.627196 0.750983 O\n0.751409 0.250167 0.001925 O\n0.750800 0.748754 0.999449 O\n0.768914 0.499636 0.499779 O\n0.749125 0.998225 0.500394 O\n0.000751 0.189038 0.125047 O\n0.998509 0.062439 0.375532 O\n0.998516 0.134376 0.498316 O\n0.996089 0.249565 0.251240 O\n0.001794 0.440061 0.117510 O\n0.002897 0.312041 0.383771 O\n0.996650 0.498195 0.252348 O\n0.002006 0.375579 0.500337 O\n0.001386 0.616825 0.000433 O\n-0.000023 0.686381 0.123563 O\n0.001047 0.558127 0.384514 O\n0.999354 0.623678 0.501074 O\n0.004714 0.749792 0.252122 O\n0.996994 0.999349 0.749661 O\n0.998350 0.192188 0.616534 O\n0.000641 0.249928 0.747491 O\n0.000278 0.441444 0.615425 O\n0.996148 0.309969 0.876245 O\n0.997534 0.501402 0.747807 O\n0.001429 0.688921 0.616889 O\n0.002413 0.558537 0.882819 O\n0.001135 0.000085 0.250819 O\n0.003008 0.751125 0.747874 O\n0.000243 0.866251 0.500991 O\n0.996453 0.810453 0.875321 O\n0.999900 0.938552 0.624678 O\n",
"nsites": 160,
"nelements": 4,
"elements": [
"Ba",
"Sb",
"Pb",
"O"
],
"chemical_system": "Ba-O-Pb-Sb",
"density": 7.623771853348644,
"density_atomic": 0.061405971453273554,
"volume": 2605.6097837610287,
"volume_molar": 9.807093052151298,
"formula_full": "Ba32 Sb7 Pb25 O96",
"formula_reduced": "Ba32Sb7Pb25O96",
"formula_anonymous": "A7B25C32D96",
"energy": -1014.0917018,
"energy_per_atom": -6.33807313625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -948.1397018,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 3.7e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:52.322000Z",
"spacegroup": 65
},
{
"id": "mp-1208847",
"created_at": "2022-09-04T14:39:06.527520Z",
"structure_string": "Sr4 Ti10 Al34 O76\n1.0\n5.576042 11.444287 0.000000\n-5.576042 11.444287 0.000000\n0.000000 1.428470 9.747179\nSr Ti Al O\n4 10 34 76\ndirect\n0.186346 0.922645 0.562793 Sr\n0.813654 0.077355 0.437207 Sr\n0.077355 0.813654 0.937207 Sr\n0.922645 0.186346 0.062793 Sr\n0.892542 0.107458 0.750000 Ti\n0.107458 0.892542 0.250000 Ti\n0.567786 0.810409 0.869722 Ti\n0.432214 0.189591 0.130278 Ti\n0.189591 0.432214 0.630278 Ti\n0.810409 0.567786 0.369722 Ti\n0.778341 0.015765 0.134274 Ti\n0.221659 0.984235 0.865726 Ti\n0.984235 0.221659 0.365726 Ti\n0.015765 0.778341 0.634274 Ti\n0.528662 0.265667 0.613059 Al\n0.471338 0.734333 0.386941 Al\n0.734333 0.471338 0.886941 Al\n0.265667 0.528662 0.113059 Al\n0.653720 0.133536 0.866670 Al\n0.346280 0.866464 0.133330 Al\n0.866464 0.346280 0.633330 Al\n0.133536 0.653720 0.366670 Al\n0.622094 0.377906 0.750000 Al\n0.377906 0.622094 0.250000 Al\n0.348332 0.596177 0.585049 Al\n0.651668 0.403823 0.414951 Al\n0.403823 0.651668 0.914951 Al\n0.596177 0.348332 0.085049 Al\n0.394835 0.149495 0.819018 Al\n0.605165 0.850505 0.180982 Al\n0.850505 0.605165 0.680982 Al\n0.149495 0.394835 0.319018 Al\n0.801451 0.805022 0.910589 Al\n0.198549 0.194978 0.089411 Al\n0.194978 0.198549 0.589411 Al\n0.805022 0.801451 0.410589 Al\n0.457717 0.932580 0.591519 Al\n0.542283 0.067420 0.408481 Al\n0.067420 0.542283 0.908481 Al\n0.932580 0.457717 0.091519 Al\n0.675811 0.937566 0.655218 Al\n0.324189 0.062434 0.344782 Al\n0.062434 0.324189 0.844782 Al\n0.937566 0.675811 0.155218 Al\n0.589839 0.615534 0.633589 Al\n0.410161 0.384466 0.366411 Al\n0.384466 0.410161 0.866411 Al\n0.615534 0.589839 0.133589 Al\n0.273447 0.022809 0.690436 O\n0.726553 0.977191 0.309564 O\n0.977191 0.726553 0.809564 O\n0.022808 0.273447 0.190436 O\n0.568507 0.326705 0.918259 O\n0.431493 0.673295 0.081741 O\n0.673295 0.431493 0.581741 O\n0.326705 0.568507 0.418259 O\n0.819512 0.071100 0.919373 O\n0.180488 0.928900 0.080627 O\n0.928900 0.180488 0.580627 O\n0.071100 0.819512 0.419373 O\n0.716800 0.971175 0.808615 O\n0.283200 0.028825 0.191385 O\n0.028825 0.283200 0.691385 O\n0.971175 0.716800 0.308615 O\n0.688381 0.207103 0.696002 O\n0.311619 0.792897 0.303998 O\n0.792897 0.311619 0.803998 O\n0.207103 0.688381 0.196002 O\n0.625121 0.897593 0.506200 O\n0.374879 0.102407 0.493800 O\n0.102407 0.374879 0.993800 O\n0.897593 0.625121 0.006200 O\n0.430319 0.672720 0.555468 O\n0.569681 0.327280 0.444532 O\n0.327280 0.569681 0.944532 O\n0.672720 0.430319 0.055468 O\n0.748343 0.759913 0.763966 O\n0.251657 0.240087 0.236034 O\n0.240087 0.251657 0.736034 O\n0.759913 0.748343 0.263966 O\n0.360019 0.353671 0.547356 O\n0.639981 0.646329 0.452644 O\n0.646329 0.639981 0.952644 O\n0.353671 0.360019 0.047356 O\n0.283227 0.808931 0.836034 O\n0.716773 0.191069 0.163966 O\n0.191069 0.716773 0.663966 O\n0.808931 0.283227 0.336034 O\n0.477623 0.228487 0.797084 O\n0.522377 0.771513 0.202916 O\n0.771513 0.522377 0.702916 O\n0.228487 0.477623 0.297084 O\n0.604758 0.103427 0.046124 O\n0.395242 0.896573 0.953876 O\n0.896573 0.395242 0.453876 O\n0.103427 0.604758 0.546124 O\n0.598924 0.103182 0.552559 O\n0.401076 0.896818 0.447441 O\n0.896818 0.401076 0.947441 O\n0.103182 0.598924 0.052559 O\n0.845502 0.853119 0.555137 O\n0.154498 0.146881 0.444863 O\n0.146881 0.154498 0.944863 O\n0.853119 0.845502 0.055137 O\n0.502290 0.990007 0.743774 O\n0.497710 0.009993 0.256226 O\n0.009993 0.497710 0.756226 O\n0.990007 0.502290 0.243774 O\n0.637060 0.854763 0.000388 O\n0.362940 0.145237 0.999612 O\n0.145237 0.362940 0.499612 O\n0.854763 0.637060 0.500388 O\n0.954720 0.957260 0.164729 O\n0.045280 0.042740 0.835271 O\n0.042740 0.045280 0.335271 O\n0.957260 0.954720 0.664729 O\n0.533343 0.774565 0.697824 O\n0.466657 0.225435 0.302176 O\n0.225435 0.466657 0.802176 O\n0.774565 0.533343 0.197824 O\n0.451644 0.443470 0.692679 O\n0.548356 0.556530 0.307321 O\n0.556530 0.548356 0.807321 O\n0.443470 0.451644 0.192679 O\n",
"nsites": 124,
"nelements": 4,
"elements": [
"Sr",
"Ti",
"Al",
"O"
],
"chemical_system": "Al-O-Sr-Ti",
"density": 3.9543975505535762,
"density_atomic": 0.09967769143278356,
"volume": 1244.0095493545605,
"volume_molar": 6.041613397578492,
"formula_full": "Sr4 Ti10 Al34 O76",
"formula_reduced": "Sr2Ti5Al17O38",
"formula_anonymous": "A2B5C17D38",
"energy": -1014.24468604,
"energy_per_atom": -8.179392629354838,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -962.03268604,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.9955599,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:26.793000Z",
"spacegroup": 15
}
]
}