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{
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"elements": [
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"updated_at": "2021-11-28T01:34:27.184000Z",
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{
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"created_at": "2022-09-04T14:46:22.932006Z",
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"elements": [
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"formula_full": "Fe36 P24 O96",
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"updated_at": "2021-11-28T01:37:35.633000Z",
"spacegroup": 14
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{
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},
{
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{
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{
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{
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{
"id": "mp-1099792",
"created_at": "2022-09-04T14:42:52.987164Z",
"structure_string": "Ba12 Sr20 Ti32 O80\n1.0\n0.003714 0.006398 11.459748\n11.447246 -0.002120 0.004381\n-5.727658 15.902343 -5.722598\nBa Sr Ti O\n12 20 32 80\ndirect\n0.305905 0.060214 0.119110 Ba\n0.306977 0.560760 0.120636 Ba\n0.806104 0.061368 0.120888 Ba\n0.805697 0.559932 0.119191 Ba\n0.187862 0.940184 0.381230 Ba\n0.184777 0.936343 0.878097 Ba\n0.685060 0.436086 0.878123 Ba\n0.056364 0.309388 0.120135 Ba\n0.056189 0.808978 0.119195 Ba\n0.556624 0.309402 0.120286 Ba\n0.556749 0.809534 0.120325 Ba\n0.934310 0.690738 0.877623 Ba\n0.303745 0.061129 0.612265 Sr\n0.307035 0.561743 0.612895 Sr\n0.805361 0.060169 0.612124 Sr\n0.804470 0.560951 0.613407 Sr\n0.192423 0.442172 0.387443 Sr\n0.192519 0.439253 0.885628 Sr\n0.693283 0.443069 0.387948 Sr\n0.692065 0.940896 0.386564 Sr\n0.691987 0.940903 0.886545 Sr\n0.053458 0.302788 0.612821 Sr\n0.055542 0.800872 0.612623 Sr\n0.556682 0.300973 0.612221 Sr\n0.555233 0.799787 0.611355 Sr\n0.441504 0.194586 0.386672 Sr\n0.441206 0.195519 0.886207 Sr\n0.443654 0.695942 0.387352 Sr\n0.443411 0.698310 0.886386 Sr\n0.942677 0.196455 0.387492 Sr\n0.942790 0.196597 0.886849 Sr\n0.941668 0.694310 0.387683 Sr\n0.994850 0.000077 0.998377 Ti\n0.998382 0.000093 0.501267 Ti\n0.997075 0.498067 0.997708 Ti\n0.001059 0.499817 0.501414 Ti\n0.496535 0.998947 0.997303 Ti\n0.500413 0.999424 0.500607 Ti\n0.495082 0.498337 0.997586 Ti\n0.499112 0.498690 0.500320 Ti\n0.246681 0.249859 0.998080 Ti\n0.250419 0.252506 0.501698 Ti\n0.246666 0.747113 0.997234 Ti\n0.250230 0.750379 0.500681 Ti\n0.746257 0.247527 0.997483 Ti\n0.749280 0.250713 0.500026 Ti\n0.745453 0.750064 0.998367 Ti\n0.750256 0.751358 0.501080 Ti\n0.120984 0.114574 0.253312 Ti\n0.112100 0.108313 0.747023 Ti\n0.120152 0.609401 0.253870 Ti\n0.117026 0.601989 0.746432 Ti\n0.621909 0.114381 0.254314 Ti\n0.612080 0.102136 0.747348 Ti\n0.620976 0.612379 0.254688 Ti\n0.612775 0.610721 0.746995 Ti\n0.371678 0.391390 0.254537 Ti\n0.364026 0.392130 0.747931 Ti\n0.373266 0.893010 0.253087 Ti\n0.365077 0.892534 0.746773 Ti\n0.870133 0.391523 0.254593 Ti\n0.864713 0.388402 0.745582 Ti\n0.870075 0.892059 0.254154 Ti\n0.861404 0.893442 0.747633 Ti\n0.119052 0.125506 0.495227 O\n0.117391 0.124369 0.993792 O\n0.121148 0.621705 0.493553 O\n0.121390 0.619741 0.994096 O\n0.619798 0.120977 0.491393 O\n0.619045 0.121044 0.992768 O\n0.620898 0.621442 0.492593 O\n0.616531 0.623447 0.993437 O\n0.121767 0.373885 0.998590 O\n0.129992 0.380050 0.509192 O\n0.121421 0.874437 0.000193 O\n0.128447 0.879199 0.510794 O\n0.619945 0.372387 0.999296 O\n0.629423 0.379963 0.509873 O\n0.621223 0.875106 0.999411 O\n0.628957 0.879071 0.508089 O\n0.373935 0.124426 0.495500 O\n0.370360 0.123176 0.992820 O\n0.370245 0.619543 0.491252 O\n0.368924 0.620214 0.992485 O\n0.868046 0.119993 0.490627 O\n0.868186 0.122171 0.993708 O\n0.871675 0.621484 0.494128 O\n0.869363 0.622245 0.995006 O\n0.370900 0.375063 0.999426 O\n0.379127 0.379456 0.509004 O\n0.372855 0.872846 0.998504 O\n0.380210 0.878332 0.508912 O\n0.872450 0.372353 0.998803 O\n0.879640 0.379981 0.510099 O\n0.869763 0.877280 0.000546 O\n0.878649 0.879175 0.509867 O\n0.060924 0.074241 0.131272 O\n0.058512 0.087395 0.629013 O\n0.062991 0.571221 0.131879 O\n0.069409 0.584983 0.629761 O\n0.562519 0.073473 0.131804 O\n0.566562 0.083682 0.630191 O\n0.562765 0.572582 0.132431 O\n0.559526 0.585316 0.628316 O\n0.436175 0.411097 0.372212 O\n0.426848 0.418646 0.866532 O\n0.436749 0.914091 0.371629 O\n0.433902 0.923132 0.865677 O\n0.935745 0.413338 0.372943 O\n0.933176 0.419419 0.864838 O\n0.931595 0.911582 0.372297 O\n0.925150 0.929176 0.867533 O\n0.313263 0.309223 0.131913 O\n0.316108 0.295422 0.630735 O\n0.314695 0.808087 0.131578 O\n0.318914 0.794115 0.629613 O\n0.812252 0.308938 0.132355 O\n0.811613 0.289598 0.627983 O\n0.811866 0.809110 0.132310 O\n0.812773 0.796090 0.630032 O\n0.186399 0.208679 0.372513 O\n0.181549 0.196823 0.865812 O\n0.184812 0.701289 0.372961 O\n0.183088 0.686604 0.865898 O\n0.685595 0.212090 0.372250 O\n0.680843 0.187661 0.866608 O\n0.687092 0.709070 0.372731 O\n0.676838 0.697508 0.866687 O\n0.493168 0.016321 0.260229 O\n0.461858 0.031469 0.745371 O\n0.489259 0.517159 0.261035 O\n0.468724 0.521151 0.746958 O\n0.990801 0.015199 0.259396 O\n0.965888 0.024159 0.746374 O\n0.987195 0.515829 0.259574 O\n0.972233 0.508984 0.737618 O\n0.238429 0.490517 0.259591 O\n0.215306 0.465727 0.745101 O\n0.244471 0.000303 0.255073 O\n0.219926 0.979248 0.739145 O\n0.738655 0.492853 0.260868 O\n0.724741 0.482479 0.740760 O\n0.741386 0.996943 0.260212 O\n0.709500 0.967199 0.744581 O\n",
"nsites": 144,
"nelements": 4,
"elements": [
"Ba",
"Sr",
"Ti",
"O"
],
"chemical_system": "Ba-O-Sr-Ti",
"density": 4.944091955068979,
"density_atomic": 0.06901874990663501,
"volume": 2086.3895708745194,
"volume_molar": 8.72536921944608,
"formula_full": "Ba12 Sr20 Ti32 O80",
"formula_reduced": "Ba3Sr5Ti8O20",
"formula_anonymous": "A3B5C8D20",
"energy": -1171.52823316,
"energy_per_atom": -8.135612730277778,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1116.56823316,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 18.0749274,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:59.881000Z",
"spacegroup": 1
},
{
"id": "mp-1256333",
"created_at": "2022-09-04T14:48:27.223320Z",
"structure_string": "Al20 Cu12 Si24 O84 F24\n1.0\n14.570602 0.000201 -0.000101\n0.000156 8.924857 -0.000015\n-0.000084 -0.000029 14.059321\nAl Cu Si O F\n20 12 24 84 24\ndirect\n0.197269 0.379391 0.952974 Al\n0.532428 0.365890 0.952562 Al\n0.863685 0.372985 0.952804 Al\n0.300891 0.865936 0.547444 Al\n0.636052 0.879384 0.547037 Al\n0.969641 0.872980 0.547201 Al\n0.037267 0.143085 0.453384 Al\n0.360961 0.140261 0.455692 Al\n0.296053 0.856906 0.953399 Al\n0.972379 0.859754 0.955685 Al\n0.472382 0.640249 0.044301 Al\n0.796063 0.643128 0.046594 Al\n0.136067 0.620616 0.452973 Al\n0.469653 0.627017 0.452814 Al\n0.800906 0.634102 0.452554 Al\n0.032430 0.134086 0.047441 Al\n0.363684 0.127016 0.047209 Al\n0.697284 0.120609 0.047033 Al\n0.537282 0.356868 0.546616 Al\n0.860952 0.359749 0.544293 Al\n0.285267 0.842621 0.748959 Cu\n0.616135 0.845046 0.752407 Cu\n0.953492 0.850066 0.750882 Cu\n0.116198 0.654905 0.247610 Cu\n0.453488 0.649850 0.249132 Cu\n0.785312 0.657426 0.251034 Cu\n0.217137 0.345119 0.747608 Cu\n0.548048 0.342520 0.751051 Cu\n0.879862 0.350140 0.749134 Cu\n0.048044 0.157397 0.248951 Cu\n0.379848 0.149930 0.250879 Cu\n0.717192 0.154926 0.252385 Cu\n0.032091 0.553257 0.849494 Si\n0.367329 0.553169 0.851310 Si\n0.696590 0.559645 0.851223 Si\n0.137152 0.054514 0.851674 Si\n0.468633 0.050592 0.852014 Si\n0.808706 0.056920 0.856682 Si\n0.196164 0.945513 0.351677 Si\n0.524631 0.943079 0.356686 Si\n0.864682 0.949392 0.352002 Si\n0.301249 0.446750 0.349503 Si\n0.636752 0.440308 0.351226 Si\n0.966001 0.446832 0.351306 Si\n0.308722 0.443108 0.143317 Si\n0.637184 0.445538 0.148312 Si\n0.968669 0.449386 0.147988 Si\n0.136718 0.059770 0.648765 Si\n0.465972 0.053167 0.648694 Si\n0.801224 0.053280 0.650516 Si\n0.196597 0.940259 0.148773 Si\n0.532116 0.946718 0.150512 Si\n0.867359 0.946829 0.148684 Si\n0.024619 0.556893 0.643309 Si\n0.364661 0.550630 0.647989 Si\n0.696152 0.554452 0.648311 Si\n0.257676 0.481508 0.243793 O\n0.586561 0.490585 0.249365 O\n0.912486 0.479155 0.249622 O\n0.172435 0.763543 0.348017 O\n0.504306 0.757146 0.350586 O\n0.844306 0.761290 0.352072 O\n0.009394 0.738330 0.850108 O\n0.343076 0.736445 0.849951 O\n0.675664 0.738297 0.845191 O\n0.329060 0.257169 0.149428 O\n0.660926 0.263571 0.151987 O\n0.989048 0.261272 0.147934 O\n0.096918 0.038647 0.349877 O\n0.425264 0.036663 0.354178 O\n0.763222 0.022057 0.340349 O\n0.062032 0.546500 0.350157 O\n0.403643 0.534662 0.350652 O\n0.733854 0.542367 0.352364 O\n0.233824 0.957706 0.647631 O\n0.561997 0.953474 0.649860 O\n0.903607 0.965338 0.649363 O\n0.070132 0.522037 0.159639 O\n0.408092 0.536682 0.145819 O\n0.736414 0.538698 0.150088 O\n0.099490 0.042331 0.147633 O\n0.429725 0.034645 0.149363 O\n0.771330 0.046509 0.149847 O\n0.157614 0.238387 0.654782 O\n0.490207 0.236427 0.650045 O\n0.823934 0.238336 0.649873 O\n0.323957 0.261679 0.350118 O\n0.657664 0.261691 0.345190 O\n0.990242 0.263546 0.349934 O\n0.263099 0.985793 0.442290 O\n0.580062 0.974792 0.450810 O\n0.932626 0.992665 0.441586 O\n0.068378 0.014305 0.560006 O\n0.399755 0.007289 0.558876 O\n0.735856 0.992498 0.570326 O\n0.271303 0.453494 0.850154 O\n0.599496 0.457610 0.852380 O\n0.929700 0.465343 0.850639 O\n0.264939 0.985707 0.060016 O\n0.597484 0.007494 0.070325 O\n0.933566 0.992725 0.058866 O\n0.097462 0.492508 0.929693 O\n0.433556 0.507267 0.941121 O\n0.764934 0.514299 0.939993 O\n0.246793 0.990541 0.250630 O\n0.575698 0.981453 0.256220 O\n0.920873 0.979133 0.250371 O\n0.253268 0.474786 0.049199 O\n0.570236 0.485772 0.057699 O\n0.900714 0.492656 0.058411 O\n0.235877 0.507508 0.429697 O\n0.568415 0.485689 0.440005 O\n0.899780 0.492725 0.441120 O\n0.080072 0.525211 0.549194 O\n0.432625 0.507346 0.558420 O\n0.763099 0.514218 0.557697 O\n0.075667 0.518494 0.743787 O\n0.420841 0.520853 0.749625 O\n0.746781 0.509402 0.749364 O\n0.263188 0.478005 0.659636 O\n0.596924 0.461308 0.650102 O\n0.925251 0.463315 0.645811 O\n0.070218 0.014237 0.942285 O\n0.400686 0.007323 0.941590 O\n0.753275 0.025214 0.950804 O\n0.160899 0.236475 0.848009 O\n0.489032 0.238673 0.852092 O\n0.829040 0.242851 0.850575 O\n0.175709 0.761651 0.154807 O\n0.509415 0.761654 0.149881 O\n0.843131 0.763551 0.150036 O\n0.236377 0.961329 0.849897 O\n0.570102 0.977916 0.840361 O\n0.908068 0.963326 0.854168 O\n0.086516 0.009520 0.750622 O\n0.412448 0.020861 0.750378 O\n0.757632 0.018553 0.756218 O\n0.004280 0.742830 0.649422 O\n0.344274 0.738738 0.647932 O\n0.672406 0.736421 0.651995 O\n0.131321 0.254618 0.030861 F\n0.463465 0.250703 0.030416 F\n0.794950 0.266376 0.034065 F\n0.026364 0.750051 0.036714 F\n0.365874 0.749542 0.034108 F\n0.700027 0.751258 0.035433 F\n0.202006 0.745402 0.530862 F\n0.538388 0.733622 0.534072 F\n0.869869 0.749283 0.530411 F\n0.306988 0.249990 0.536717 F\n0.633326 0.248750 0.535477 F\n0.967466 0.250471 0.534093 F\n0.200007 0.748818 0.964603 F\n0.526367 0.749937 0.963265 F\n0.865870 0.750466 0.965870 F\n0.133329 0.251147 0.464561 F\n0.467487 0.249516 0.465888 F\n0.806970 0.250060 0.463255 F\n0.038385 0.766377 0.465937 F\n0.369879 0.750741 0.469604 F\n0.702020 0.754644 0.469137 F\n0.294949 0.233626 0.965939 F\n0.631315 0.245347 0.969142 F\n0.963459 0.249281 0.969593 F\n",
"nsites": 164,
"nelements": 5,
"elements": [
"Al",
"Cu",
"Si",
"O",
"F"
],
"chemical_system": "Al-Cu-F-O-Si",
"density": 3.429689248966099,
"density_atomic": 0.08970171360775421,
"volume": 1828.2816838609772,
"volume_molar": 6.713518078744284,
"formula_full": "Al20 Cu12 Si24 O84 F24",
"formula_reduced": "Al5Cu3Si6(O7F2)3",
"formula_anonymous": "A3B5C6D6E21",
"energy": -1185.40068772,
"energy_per_atom": -7.228052973902439,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -1116.60468772,
"band_gap": 0.1764000000000001,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 2e-07,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:40.998000Z",
"spacegroup": 19
}
]
}