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{
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{
"id": "mp-686499",
"created_at": "2022-09-04T14:45:13.767069Z",
"structure_string": "Ba32 Sb7 Pb25 O96\n1.0\n8.670677 0.000160 0.001102\n0.001262 15.489139 7.746293\n0.002461 -0.014184 19.394129\nBa Sb Pb O\n32 7 25 96\ndirect\n0.250062 0.061859 0.125622 Ba\n0.248570 0.563414 0.123496 Ba\n0.249380 0.312410 0.624905 Ba\n0.248732 0.811469 0.626223 Ba\n0.249138 0.314548 0.124271 Ba\n0.249222 0.063036 0.624704 Ba\n0.249784 0.438735 0.374498 Ba\n0.251140 0.187732 0.375270 Ba\n0.251572 0.812771 0.125310 Ba\n0.247957 0.561459 0.625516 Ba\n0.250179 0.938007 0.375584 Ba\n0.250570 0.186599 0.876711 Ba\n0.248984 0.687995 0.375326 Ba\n0.250922 0.686977 0.875545 Ba\n0.252224 0.436625 0.874980 Ba\n0.249025 0.937214 0.875482 Ba\n0.750363 0.062447 0.125558 Ba\n0.751030 0.314065 0.124246 Ba\n0.750757 0.062862 0.625357 Ba\n0.749591 0.563825 0.124812 Ba\n0.750428 0.312980 0.624311 Ba\n0.751178 0.813409 0.124169 Ba\n0.751497 0.437829 0.375152 Ba\n0.750379 0.186777 0.875312 Ba\n0.751304 0.562091 0.625419 Ba\n0.750603 0.937147 0.375942 Ba\n0.749073 0.812425 0.625802 Ba\n0.749113 0.687045 0.875835 Ba\n0.750616 0.188428 0.373879 Ba\n0.750272 0.686777 0.375387 Ba\n0.752914 0.436692 0.876144 Ba\n0.747561 0.937747 0.875315 Ba\n0.000613 0.999445 0.000285 Sb\n0.500109 0.124869 0.250503 Sb\n0.499407 0.875249 0.749628 Sb\n0.000765 0.499909 0.000051 Sb\n0.000411 0.251503 0.500008 Sb\n0.000491 0.500046 0.500041 Sb\n-0.000020 0.748483 0.500571 Sb\n0.999123 0.874490 0.750373 Pb\n0.500616 0.625475 0.249743 Pb\n0.499829 0.374286 0.750522 Pb\n0.500525 0.249013 0.002227 Pb\n0.500007 0.373874 0.249944 Pb\n0.500749 0.876568 0.250624 Pb\n0.500150 -0.000056 0.000234 Pb\n0.498708 0.123174 0.750026 Pb\n0.500118 0.751033 0.998324 Pb\n0.500264 0.500173 0.000094 Pb\n0.500498 0.250664 0.499833 Pb\n0.499617 0.500203 0.499896 Pb\n0.500846 0.626071 0.750127 Pb\n0.499440 0.000237 0.500299 Pb\n0.500225 0.749614 0.500432 Pb\n0.000274 0.125392 0.250098 Pb\n0.000475 0.249750 0.000161 Pb\n-0.000046 0.375288 0.250002 Pb\n0.999839 0.749852 -0.000090 Pb\n0.000722 0.624714 0.250893 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 O\n0.499617 0.125834 0.499226 O\n0.499734 0.310502 0.375876 O\n0.501609 0.561191 0.376909 O\n0.499167 0.311399 0.876358 O\n0.500799 0.181635 0.132878 O\n0.499817 0.375557 0.499113 O\n0.499428 0.625258 0.998894 O\n0.500378 0.500341 0.749429 O\n0.503459 0.875895 0.999363 O\n0.504375 0.814538 0.376622 O\n0.496147 0.059531 0.875943 O\n0.501505 0.499353 0.250989 O\n0.499664 0.248634 0.750739 O\n0.499906 0.689573 0.124137 O\n0.500957 0.625653 0.498772 O\n0.498304 0.874844 0.501028 O\n0.497039 0.006909 0.251491 O\n0.502977 0.816319 0.867199 O\n0.496050 0.437167 0.622828 O\n0.500671 0.939052 0.124587 O\n0.499562 0.564157 0.875921 O\n0.500792 0.758306 0.748632 O\n0.498085 0.935387 0.632321 O\n0.499125 0.437876 0.124221 O\n0.502126 0.188013 0.623892 O\n0.502778 0.688711 0.624156 O\n0.765661 0.000884 0.999241 O\n0.765968 0.500033 0.000443 O\n0.766958 0.253537 0.499797 O\n0.766827 0.747065 0.500757 O\n0.734603 0.122445 0.250753 O\n0.752036 0.376551 0.746305 O\n0.753485 0.625638 0.251637 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-648289",
"created_at": "2022-09-04T14:42:45.606485Z",
"structure_string": "Os24 C64 S8 O64\n1.0\n12.758307 0.000000 0.000000\n0.000000 10.235518 0.000000\n0.000000 0.568080 21.572747\nOs C S O\n24 64 8 64\ndirect\n0.186783 0.441254 0.505778 Os\n0.313217 0.441254 0.005778 Os\n0.848268 0.967310 0.107482 Os\n0.931564 0.738145 0.173452 Os\n0.783854 0.812325 0.690727 Os\n0.813217 0.558746 0.494222 Os\n0.263924 0.412882 0.382068 Os\n0.283854 0.187675 0.809273 Os\n0.716146 0.812325 0.190727 Os\n0.431564 0.261855 0.326548 Os\n0.693178 0.805700 0.055386 Os\n0.806822 0.805700 0.555386 Os\n0.348268 0.032690 0.392518 Os\n0.736076 0.587118 0.617932 Os\n0.686783 0.558746 0.994222 Os\n0.306822 0.194300 0.944614 Os\n0.568436 0.738145 0.673452 Os\n0.068436 0.261855 0.826548 Os\n0.763924 0.587118 0.117932 Os\n0.193178 0.194300 0.444614 Os\n0.216146 0.187675 0.309273 Os\n0.236076 0.412882 0.882068 Os\n0.151732 0.032690 0.892518 Os\n0.651732 0.967310 0.607482 Os\n0.252873 0.895725 0.375827 C\n0.662113 0.377432 0.987069 C\n0.815465 0.551783 0.947621 C\n0.040937 0.171217 0.752247 C\n0.924076 0.265035 0.851300 C\n0.162113 0.622568 0.512931 C\n0.396506 0.390971 0.074970 C\n0.773373 0.965691 0.738419 C\n0.217161 0.522603 0.315567 C\n0.226627 0.034309 0.261581 C\n0.103494 0.390971 0.574970 C\n0.879521 0.048254 0.029566 C\n0.341428 0.558314 0.412146 C\n0.226571 0.293467 0.236490 C\n0.424076 0.734965 0.648700 C\n0.443535 0.429320 0.288447 C\n0.075924 0.734965 0.148700 C\n0.841428 0.441686 0.087854 C\n0.792403 0.858964 0.470246 C\n0.747127 0.104275 0.624173 C\n0.416544 0.069804 0.936776 C\n0.184535 0.448217 0.052379 C\n0.752873 0.104275 0.124173 C\n0.717161 0.477397 0.184433 C\n0.837887 0.377432 0.487069 C\n0.966636 0.044239 0.146365 C\n0.459063 0.171217 0.252247 C\n0.466636 0.955761 0.353635 C\n0.896506 0.609029 0.425030 C\n0.337887 0.622568 0.012931 C\n0.533364 0.044239 0.646365 C\n0.959063 0.828783 0.247753 C\n0.566026 0.810933 0.191451 C\n0.707597 0.858964 0.970246 C\n0.603494 0.609029 0.925030 C\n0.658572 0.441686 0.587854 C\n0.120479 0.951746 0.970434 C\n0.379521 0.951746 0.470434 C\n0.773429 0.706533 0.763510 C\n0.726571 0.706533 0.263510 C\n0.782839 0.477397 0.684433 C\n0.282839 0.522603 0.815567 C\n0.056465 0.429320 0.788447 C\n0.583456 0.930196 0.063224 C\n0.684535 0.551783 0.447621 C\n0.933974 0.810933 0.691451 C\n0.916544 0.930196 0.563224 C\n0.575924 0.265035 0.351300 C\n0.083456 0.069804 0.436776 C\n0.726627 0.965691 0.238419 C\n0.207597 0.141036 0.529754 C\n0.943535 0.570680 0.211553 C\n0.315465 0.448217 0.552379 C\n0.158572 0.558314 0.912146 C\n0.292403 0.141036 0.029754 C\n0.033364 0.955761 0.853635 C\n0.620479 0.048254 0.529566 C\n0.066026 0.189067 0.308549 C\n0.273373 0.034309 0.761581 C\n0.433974 0.189067 0.808549 C\n0.273429 0.293467 0.736490 C\n0.540937 0.828783 0.747753 C\n0.247127 0.895725 0.875827 C\n0.556465 0.570680 0.711553 C\n0.091531 0.380719 0.420424 S\n0.908469 0.619281 0.579576 S\n0.408469 0.380719 0.920424 S\n0.379936 0.249280 0.435845 S\n0.591531 0.619281 0.079576 S\n0.120064 0.249280 0.935845 S\n0.879936 0.750720 0.064155 S\n0.620064 0.750720 0.564155 S\n0.163119 0.732904 0.133542 O\n0.693644 0.189249 0.130378 O\n0.482054 0.991969 0.931245 O\n0.017946 0.991969 0.431245 O\n0.779015 0.897991 0.419647 O\n0.731480 0.644771 0.309438 O\n0.104595 0.452760 0.077812 O\n0.806356 0.189249 0.630378 O\n0.187760 0.590892 0.275247 O\n0.353584 0.734113 0.017241 O\n0.268520 0.355229 0.690562 O\n0.231480 0.355229 0.190562 O\n0.720985 0.897991 0.919647 O\n0.947920 0.642469 0.383083 O\n0.733195 0.054496 0.270766 O\n0.052080 0.357531 0.616917 O\n0.536923 0.901859 0.331379 O\n0.193644 0.810751 0.369622 O\n0.552080 0.642469 0.883083 O\n0.395405 0.452760 0.577812 O\n0.396055 0.902737 0.518635 O\n0.220985 0.102009 0.580353 O\n0.836881 0.267096 0.866458 O\n0.982054 0.008031 0.568755 O\n0.524490 0.883498 0.793212 O\n0.646416 0.265887 0.982759 O\n0.336881 0.732904 0.633542 O\n0.279015 0.102009 0.080353 O\n0.391125 0.647836 0.427139 O\n0.233195 0.945504 0.229234 O\n0.768520 0.644771 0.809438 O\n0.687760 0.409108 0.224753 O\n0.812240 0.409108 0.724753 O\n0.766805 0.054496 0.770766 O\n0.103945 0.902737 0.018635 O\n0.608875 0.352164 0.572861 O\n0.891125 0.352164 0.072861 O\n0.963077 0.901859 0.831379 O\n0.036923 0.098141 0.168621 O\n0.896055 0.097263 0.981365 O\n0.517946 0.008031 0.068755 O\n0.475510 0.116502 0.206788 O\n0.543353 0.470998 0.737605 O\n0.043353 0.529002 0.762395 O\n0.853584 0.265887 0.482759 O\n0.312240 0.590892 0.775247 O\n0.975067 0.189277 0.306171 O\n0.146416 0.734113 0.517241 O\n0.447920 0.357531 0.116917 O\n0.975510 0.883498 0.293212 O\n0.024490 0.116502 0.706788 O\n0.475067 0.810723 0.193829 O\n0.463077 0.098141 0.668621 O\n0.306356 0.810751 0.869622 O\n0.956647 0.470998 0.237605 O\n0.603945 0.097263 0.481365 O\n0.663119 0.267096 0.366458 O\n0.604595 0.547240 0.422188 O\n0.024933 0.810723 0.693829 O\n0.266805 0.945504 0.729234 O\n0.108875 0.647836 0.927139 O\n0.456647 0.529002 0.262395 O\n0.895405 0.547240 0.922188 O\n0.524933 0.189277 0.806171 O\n",
"nsites": 160,
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"elements": [
"Os",
"C",
"S",
"O"
],
"chemical_system": "C-O-Os-S",
"density": 3.8989712416384252,
"density_atomic": 0.05679520321798551,
"volume": 2817.1393169578855,
"volume_molar": 10.603255942031652,
"formula_full": "Os24 C64 S8 O64",
"formula_reduced": "Os3C8SO8",
"formula_anonymous": "AB3C8D8",
"energy": -1356.82435786,
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"energy_uncorrected": -1308.83235786,
"band_gap": 2.3082000000000003,
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"is_magnetic": false,
"total_magnetization": 0.0017889,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:54.339000Z",
"spacegroup": 14
},
{
"id": "mp-698362",
"created_at": "2022-09-04T14:44:19.247320Z",
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"elements": [
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"chemical_system": "C-H-Ir-N-O",
"density": 2.253280141286036,
"density_atomic": 0.11736880376967801,
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"formula_full": "H88 Ir4 C12 N24 O32",
"formula_reduced": "H22IrC3(N3O4)2",
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"energy": -944.7909026,
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"updated_at": "2021-11-28T01:36:28.696000Z",
"spacegroup": 58
},
{
"id": "mp-685174",
"created_at": "2022-09-04T14:43:01.520442Z",
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"elements": [
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"formula_full": "In64 Br96",
"formula_reduced": "In2Br3",
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"energy": -504.59267641,
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"updated_at": "2021-11-28T01:36:07.013000Z",
"spacegroup": 4
},
{
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{
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Cl\n0.889366 0.167902 0.750000 Cl\n0.665403 0.979378 0.055974 Cl\n0.096786 0.141973 0.850715 Cl\n0.059427 0.957238 0.750000 Cl\n",
"nsites": 160,
"nelements": 2,
"elements": [
"Tl",
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],
"chemical_system": "Cl-Tl",
"density": 5.444581148164382,
"density_atomic": 0.03182528112058415,
"volume": 5027.449699305695,
"volume_molar": 18.922506095649105,
"formula_full": "Tl64 Cl96",
"formula_reduced": "Tl2Cl3",
"formula_anonymous": "A2B3",
"energy": -532.4622931499999,
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"updated_at": "2021-11-28T01:35:00.747000Z",
"spacegroup": 62
},
{
"id": "mp-1204398",
"created_at": "2022-09-04T14:42:07.522873Z",
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"elements": [
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"formula_full": "Co4 Mo4 H96 N24 Cl4 O28",
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"updated_at": "2021-11-28T01:35:41.232000Z",
"spacegroup": 62
}
]
}