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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-699496",
"created_at": "2022-09-04T14:39:28.429726Z",
"structure_string": "K8 Cd12 H40 S16 O84\n1.0\n10.080367 0.000000 0.000000\n0.000000 10.218073 0.000000\n0.000000 3.054336 20.499313\nK Cd H S O\n8 12 40 16 84\ndirect\n0.509591 0.223792 0.749814 K\n0.009591 0.276208 0.250186 K\n0.490409 0.776208 0.250186 K\n0.990409 0.723792 0.749814 K\n0.735505 0.636483 0.613505 K\n0.235505 0.863517 0.386495 K\n0.264495 0.363517 0.386495 K\n0.764495 0.136483 0.613505 K\n0.878068 0.082519 0.829584 Cd\n0.378068 0.417481 0.170416 Cd\n0.121932 0.917481 0.170416 Cd\n0.621932 0.582519 0.829584 Cd\n0.174041 0.296026 0.827133 Cd\n0.674041 0.203974 0.172867 Cd\n0.825959 0.703974 0.172867 Cd\n0.325959 0.796026 0.827133 Cd\n0.304331 0.621241 0.564353 Cd\n0.804331 0.878759 0.435647 Cd\n0.695669 0.378759 0.435647 Cd\n0.195669 0.121241 0.564353 Cd\n0.999396 0.210899 0.920362 H\n0.499396 0.289101 0.079638 H\n0.000604 0.789101 0.079638 H\n0.500604 0.710899 0.920362 H\n0.077351 0.023282 0.945322 H\n0.577351 0.476718 0.054678 H\n0.922649 0.976718 0.054678 H\n0.422649 0.523282 0.945322 H\n0.177880 0.329789 0.639364 H\n0.677880 0.170211 0.360636 H\n0.822120 0.670211 0.360636 H\n0.322120 0.829789 0.639364 H\n0.810120 0.722882 0.893664 H\n0.310120 0.777118 0.106336 H\n0.189880 0.277118 0.106336 H\n0.689880 0.222882 0.893664 H\n0.720968 0.916372 0.074216 H\n0.220968 0.583628 0.925784 H\n0.279032 0.083628 0.925784 H\n0.779032 0.416372 0.074216 H\n0.659259 0.080402 0.931146 H\n0.159259 0.419598 0.068854 H\n0.340741 0.919598 0.068854 H\n0.840741 0.580402 0.931146 H\n0.898913 0.394856 0.945924 H\n0.398913 0.105144 0.054076 H\n0.101087 0.605144 0.054076 H\n0.601087 0.894856 0.945924 H\n0.160298 0.540846 0.925484 H\n0.660298 0.959154 0.074516 H\n0.839702 0.459154 0.074516 H\n0.339702 0.040846 0.925484 H\n0.026809 0.663402 0.339898 H\n0.526809 0.836598 0.660102 H\n0.973191 0.336598 0.660102 H\n0.473191 0.163402 0.339898 H\n0.158023 0.505175 0.501805 H\n0.658023 0.994825 0.498195 H\n0.841977 0.494825 0.498195 H\n0.341977 0.005175 0.501805 H\n0.328377 0.546902 0.733085 S\n0.828377 0.953098 0.266915 S\n0.671623 0.453098 0.266915 S\n0.171623 0.046902 0.733085 S\n0.666755 0.895352 0.746610 S\n0.166755 0.604648 0.253390 S\n0.333245 0.104648 0.253390 S\n0.833245 0.395352 0.746610 S\n0.472285 0.329712 0.927002 S\n0.972285 0.170288 0.072998 S\n0.527715 0.670288 0.072998 S\n0.027715 0.829712 0.927002 S\n0.458961 0.303765 0.564802 S\n0.958961 0.196235 0.435198 S\n0.541039 0.696235 0.435198 S\n0.041039 0.803765 0.564802 S\n0.287940 0.406736 0.735495 O\n0.787940 0.093264 0.264505 O\n0.712060 0.593264 0.264505 O\n0.212060 0.906736 0.735495 O\n0.259611 0.604712 0.787427 O\n0.759611 0.895288 0.212573 O\n0.740389 0.395288 0.212573 O\n0.240389 0.104712 0.787427 O\n0.474177 0.557974 0.741021 O\n0.974177 0.942026 0.258979 O\n0.525823 0.442026 0.258979 O\n0.025823 0.057974 0.741021 O\n0.282681 0.626206 0.671193 O\n0.782681 0.873794 0.328807 O\n0.717319 0.373794 0.328807 O\n0.217319 0.126206 0.671193 O\n0.718017 0.030367 0.752810 O\n0.218017 0.469633 0.247190 O\n0.281983 0.969633 0.247190 O\n0.781983 0.530367 0.752810 O\n0.519487 0.903483 0.733939 O\n0.019487 0.596517 0.266061 O\n0.480513 0.096517 0.266061 O\n0.980513 0.403483 0.733939 O\n0.730893 0.847386 0.690210 O\n0.230893 0.652614 0.309790 O\n0.269107 0.152614 0.309790 O\n0.769107 0.347386 0.690210 O\n0.692203 0.804461 0.807738 O\n0.192203 0.695539 0.192262 O\n0.307797 0.195539 0.192262 O\n0.807797 0.304461 0.807738 O\n0.491276 0.207768 0.971164 O\n0.991276 0.292232 0.028836 O\n0.508724 0.792232 0.028836 O\n0.008724 0.707768 0.971164 O\n0.408671 0.429025 0.969356 O\n0.908671 0.070975 0.030644 O\n0.591329 0.570975 0.030644 O\n0.091329 0.929025 0.969356 O\n0.383633 0.321348 0.870770 O\n0.883633 0.178652 0.129230 O\n0.616367 0.678652 0.129230 O\n0.116367 0.821348 0.870770 O\n0.601851 0.388042 0.901803 O\n0.101851 0.111958 0.098197 O\n0.398149 0.611958 0.098197 O\n0.898149 0.888042 0.901803 O\n0.401863 0.419448 0.592155 O\n0.901863 0.080552 0.407845 O\n0.598137 0.580552 0.407845 O\n0.098137 0.919448 0.592155 O\n0.360114 0.259182 0.516915 O\n0.860114 0.240818 0.483085 O\n0.639886 0.740818 0.483085 O\n0.139886 0.759182 0.516915 O\n0.586168 0.345224 0.529571 O\n0.086168 0.154776 0.470429 O\n0.413832 0.654776 0.470429 O\n0.913832 0.845224 0.529571 O\n0.487443 0.194841 0.617731 O\n0.987443 0.305159 0.382269 O\n0.512557 0.805159 0.382269 O\n0.012557 0.694841 0.617731 O\n0.045754 0.156481 0.892336 O\n0.545754 0.343519 0.107664 O\n0.954246 0.843519 0.107664 O\n0.454246 0.656481 0.892336 O\n0.494100 0.208347 0.378165 O\n0.994100 0.291653 0.621835 O\n0.505900 0.791653 0.621835 O\n0.005900 0.708347 0.378165 O\n0.695878 0.127473 0.890494 O\n0.195878 0.372527 0.109506 O\n0.304122 0.872527 0.109506 O\n0.804122 0.627473 0.890494 O\n0.074551 0.491585 0.829622 O\n0.574551 0.008415 0.170378 O\n0.925449 0.508415 0.170378 O\n0.425449 0.991585 0.829622 O\n0.121454 0.351551 0.600048 O\n0.621454 0.148449 0.399952 O\n0.878546 0.648449 0.399952 O\n0.378546 0.851551 0.600048 O\n",
"nsites": 160,
"nelements": 5,
"elements": [
"K",
"Cd",
"H",
"S",
"O"
],
"chemical_system": "Cd-H-K-O-S",
"density": 2.7989526897816828,
"density_atomic": 0.07577663766968519,
"volume": 2111.4687180691412,
"volume_molar": 7.947226144093203,
"formula_full": "K8 Cd12 H40 S16 O84",
"formula_reduced": "K2Cd3H10S4O21",
"formula_anonymous": "A2B3C4D10E21",
"energy": -837.6526233,
"energy_per_atom": -5.235328895625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -779.9446233000001,
"band_gap": 0.074,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 0.0531113,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:38.650000Z",
"spacegroup": 14
},
{
"id": "mp-818295",
"created_at": "2022-09-04T14:44:00.506516Z",
"structure_string": "Fe36 Si24 O100\n1.0\n18.945908 0.000000 0.000000\n0.000000 9.540063 0.000000\n0.000000 3.098812 10.351927\nFe Si O\n36 24 100\ndirect\n0.809809 0.134413 0.330188 Fe\n0.309809 0.865587 0.169812 Fe\n0.190191 0.865587 0.669812 Fe\n0.690191 0.134413 0.830188 Fe\n0.799818 0.485229 0.328122 Fe\n0.299818 0.514771 0.171878 Fe\n0.200182 0.514771 0.671878 Fe\n0.700182 0.485229 0.828122 Fe\n0.805789 0.801905 0.334905 Fe\n0.305789 0.198095 0.165095 Fe\n0.194211 0.198095 0.665095 Fe\n0.694211 0.801905 0.834905 Fe\n0.930043 0.272387 0.454335 Fe\n0.430043 0.727613 0.045665 Fe\n0.069957 0.727613 0.545665 Fe\n0.569957 0.272387 0.954335 Fe\n0.929641 0.581753 0.479965 Fe\n0.429641 0.418247 0.020035 Fe\n0.070359 0.418247 0.520035 Fe\n0.570359 0.581753 0.979965 Fe\n0.925369 0.929571 0.452147 Fe\n0.425369 0.070429 0.047853 Fe\n0.074631 0.070429 0.547853 Fe\n0.574631 0.929571 0.952147 Fe\n0.679711 0.022725 0.183945 Fe\n0.179711 0.977275 0.316055 Fe\n0.320289 0.977275 0.816055 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{
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{
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Br\n0.556081 0.031768 0.079241 Br\n0.548178 0.833376 0.577764 Br\n0.603419 0.081912 0.922819 Br\n0.286573 0.818018 0.814880 Br\n0.923006 0.666137 0.183654 Br\n0.411376 0.111156 0.578452 Br\n0.724176 0.646351 0.679229 Br\n0.918088 0.396581 0.577181 Br\n0.431885 0.708269 0.000379 Br\n0.006517 0.317392 0.001697 Br\n0.443919 0.968232 0.920759 Br\n0.441164 0.196474 0.686779 Br\n0.306857 0.598283 0.317883 Br\n0.833376 0.548178 0.077764 Br\n0.275824 0.353649 0.320771 Br\n0.505202 0.453830 0.100404 Br\n0.191574 0.330690 0.500801 Br\n0.453351 0.209814 0.202443 Br\n0.066412 0.307277 0.299460 Br\n0.193140 0.852406 0.514212 Br\n0.330690 0.191574 0.000801 Br\n0.317392 0.006517 0.501697 Br\n0.546649 0.790186 0.797557 Br\n0.937630 0.221701 0.181675 Br\n0.062370 0.778299 0.818325 Br\n0.962204 0.919547 0.100242 Br\n0.852406 0.193140 0.014212 Br\n0.588624 0.888844 0.421548 Br\n0.952165 0.144186 0.681261 Br\n0.326485 0.543126 0.805010 Br\n0.568115 0.291731 0.999621 Br\n0.494798 0.546170 0.899596 Br\n0.512607 0.308020 0.515139 Br\n0.144186 0.952165 0.181261 Br\n0.546170 0.494798 0.399596 Br\n0.818018 0.286573 0.314880 Br\n",
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"elements": [
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],
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"density": 6.0646812018361,
"density_atomic": 0.028160037875270147,
"volume": 5681.810539768852,
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"formula_full": "Tl64 Br96",
"formula_reduced": "Tl2Br3",
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"energy": -477.11844329,
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"updated_at": "2021-11-28T01:36:16.001000Z",
"spacegroup": 15
},
{
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"created_at": "2022-09-04T14:42:03.995463Z",
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"energy": -918.69134922,
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"updated_at": "2021-11-28T01:35:36.812000Z",
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},
{
"id": "mp-1199657",
"created_at": "2022-09-04T14:44:41.766750Z",
"structure_string": "Ta12 H80 C16 Br32 N4 O16\n1.0\n0.000000 -12.821100 0.000000\n-12.539828 -6.410550 0.000000\n-0.896465 -6.410550 -15.004760\nTa H C Br N O\n12 80 16 32 4 16\ndirect\n0.114180 0.230376 0.613955 Ta\n0.958511 0.269624 0.886045 Ta\n0.885820 0.769624 0.386045 Ta\n0.041489 0.730376 0.113955 Ta\n0.971740 0.134589 0.767332 Ta\n0.873661 0.365411 0.732668 Ta\n0.028260 0.865411 0.232668 Ta\n0.126339 0.634589 0.267332 Ta\n0.198801 0.134528 0.766864 Ta\n0.100194 0.365472 0.733136 Ta\n0.801199 0.865472 0.233136 Ta\n0.899806 0.634528 0.266864 Ta\n0.269747 0.225103 0.425581 H\n0.920431 0.274897 0.074419 H\n0.730253 0.774897 0.574419 H\n0.079569 0.725103 0.925581 H\n0.165086 0.190217 0.427526 H\n0.782829 0.309783 0.072474 H\n0.834914 0.809783 0.572474 H\n0.217171 0.690217 0.927526 H\n0.815051 0.022711 0.784151 H\n0.621913 0.477289 0.715849 H\n0.184949 0.977289 0.215849 H\n0.378087 0.522711 0.284151 H\n0.940307 0.928285 0.794315 H\n0.662906 0.571715 0.705685 H\n0.059693 0.071715 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0.559928 Br\n0.856529 0.870110 0.059928 Br\n0.786568 0.629890 0.440072 Br\n0.751629 0.250000 0.750000 Br\n0.248371 0.750000 0.250000 Br\n0.320777 0.250000 0.750000 Br\n0.679223 0.750000 0.250000 Br\n0.629854 0.027020 0.783543 Br\n0.440417 0.472980 0.716457 Br\n0.370146 0.972980 0.216457 Br\n0.559583 0.527020 0.283543 Br\n0.549904 0.760112 0.694064 Br\n0.004080 0.739888 0.805936 Br\n0.450096 0.239888 0.305936 Br\n0.995920 0.260112 0.194064 Br\n0.597323 0.754409 0.980020 N\n0.331752 0.745591 0.519980 N\n0.402677 0.245591 0.019980 N\n0.668248 0.254409 0.480020 N\n0.198346 0.209083 0.465932 O\n0.873361 0.290917 0.034068 O\n0.801654 0.790917 0.534068 O\n0.126639 0.709083 0.965932 O\n0.896661 0.007295 0.788206 O\n0.692162 0.492705 0.711794 O\n0.103339 0.992705 0.211794 O\n0.307838 0.507295 0.288206 O\n0.381805 0.002610 0.787350 O\n0.171765 0.497390 0.712650 O\n0.618195 0.997390 0.212650 O\n0.828235 0.502610 0.287350 O\n0.359839 0.647775 0.862299 O\n0.869914 0.852225 0.637701 O\n0.640161 0.352225 0.137701 O\n0.130086 0.147775 0.362299 O\n",
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{
"id": "mp-1210452",
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"structure_string": "S32 Cl128\n1.0\n16.933199 -0.000000 0.000000\n0.000000 16.933199 -0.000000\n0.000000 -0.000000 16.933199\nS Cl\n32 128\ndirect\n0.087348 0.087348 0.087348 S\n0.912652 0.912652 0.087348 S\n0.912652 0.087348 0.912652 S\n0.587348 0.587348 0.587348 S\n0.087348 0.912652 0.912652 S\n0.412652 0.412652 0.587348 S\n0.587348 0.412652 0.412652 S\n0.412652 0.587348 0.412652 S\n0.089655 0.402683 0.328832 S\n0.910345 0.597317 0.328832 S\n0.910345 0.402683 0.671168 S\n0.328832 0.089655 0.402683 S\n0.902683 0.589655 0.828832 S\n0.089655 0.597317 0.671168 S\n0.328832 0.910345 0.597317 S\n0.097317 0.410345 0.828832 S\n0.671168 0.910345 0.402683 S\n0.902683 0.410345 0.171168 S\n0.671168 0.089655 0.597317 S\n0.097317 0.589655 0.171168 S\n0.402683 0.328832 0.089655 S\n0.589655 0.828832 0.902683 S\n0.402683 0.671168 0.910345 S\n0.410345 0.171168 0.902683 S\n0.597317 0.671168 0.089655 S\n0.589655 0.171168 0.097317 S\n0.597317 0.328832 0.910345 S\n0.410345 0.828832 0.097317 S\n0.828832 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Cl\n0.671808 0.079336 0.430620 Cl\n0.328192 0.079336 0.569380 Cl\n0.328192 0.920664 0.430620 Cl\n",
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"updated_at": "2021-11-28T01:35:42.236000Z",
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},
{
"id": "mp-1247714",
"created_at": "2022-09-04T14:39:27.112376Z",
"structure_string": "Sr4 Ca28 Ti12 Mn20 O96\n1.0\n10.905976 0.000519 -0.002039\n0.000727 15.305632 -0.001505\n-0.002013 -0.001059 10.765868\nSr Ca Ti Mn O\n4 28 12 20 96\ndirect\n0.012931 0.124758 0.498116 Sr\n0.486450 0.375064 0.002129 Sr\n0.235992 0.375741 0.248387 Sr\n0.269256 0.124465 0.253296 Sr\n0.017939 0.124786 0.995152 Ca\n0.022706 0.625163 0.497224 Ca\n0.018654 0.625250 0.995101 Ca\n0.524149 0.124811 0.495799 Ca\n0.524977 0.124932 0.994913 Ca\n0.524073 0.625187 0.495646 Ca\n0.524079 0.625133 0.995267 Ca\n0.480486 0.376610 0.506906 Ca\n0.480869 0.875241 0.004346 Ca\n0.479810 0.873309 0.505939 Ca\n0.976094 0.376271 0.002304 Ca\n0.975497 0.376089 0.505356 Ca\n0.975615 0.873699 0.002493 Ca\n0.976123 0.873874 0.505018 Ca\n0.228876 0.377267 0.743343 Ca\n0.230758 0.874317 0.247410 Ca\n0.229087 0.872722 0.744342 Ca\n0.727452 0.374745 0.247078 Ca\n0.726678 0.375157 0.744419 Ca\n0.726315 0.875164 0.246076 Ca\n0.726367 0.874839 0.744772 Ca\n0.275384 0.124621 0.754693 Ca\n0.274607 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0.502355 Mn\n0.000822 0.748455 0.749613 Mn\n0.503881 0.248444 0.252435 Mn\n0.501784 0.249126 0.750196 Mn\n0.500805 0.750692 0.251792 Mn\n0.501857 0.749231 0.750050 Mn\n0.104649 0.267386 0.103767 O\n0.106077 0.269847 0.607513 O\n0.106425 0.770158 0.105543 O\n0.104311 0.770017 0.602636 O\n0.609084 0.266257 0.107483 O\n0.602906 0.269798 0.601454 O\n0.602850 0.770342 0.102504 O\n0.604031 0.770291 0.603189 O\n0.398338 0.233910 0.393885 O\n0.397162 0.229496 0.890137 O\n0.397330 0.728423 0.397403 O\n0.396497 0.730344 0.892283 O\n0.885540 0.235257 0.391854 O\n0.891838 0.232581 0.897957 O\n0.891744 0.730618 0.397210 O\n0.896228 0.729560 0.897328 O\n0.139903 0.236290 0.360077 O\n0.143611 0.231537 0.852930 O\n0.146631 0.729989 0.356173 O\n0.142932 0.729635 0.852669 O\n0.646790 0.229543 0.353940 O\n0.646429 0.230151 0.853214 O\n0.646251 0.729557 0.353026 O\n0.646792 0.729212 0.852508 O\n0.362693 0.263246 0.141295 O\n0.357968 0.267888 0.648580 O\n0.357363 0.769255 0.146885 O\n0.354769 0.769967 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O\n0.759578 0.873932 0.461236 O\n0.759447 0.874775 0.959615 O\n",
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"formula_full": "Sr4 Ca28 Ti12 Mn20 O96",
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},
{
"id": "mp-1247710",
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"structure_string": "Sr4 Ca28 Mn24 Cr8 O96\n1.0\n10.862513 -0.000324 -0.002742\n-0.000451 15.178869 -0.000828\n-0.002702 -0.000584 10.704980\nSr Ca Mn Cr O\n4 28 24 8 96\ndirect\n0.014734 0.124724 0.497704 Sr\n0.484180 0.375154 0.002435 Sr\n0.233316 0.375886 0.246873 Sr\n0.267537 0.124639 0.253364 Sr\n0.019734 0.124771 0.995353 Ca\n0.022928 0.625121 0.495385 Ca\n0.022795 0.625171 0.995602 Ca\n0.523855 0.124972 0.495074 Ca\n0.524558 0.124938 0.994853 Ca\n0.522887 0.625170 0.495353 Ca\n0.522719 0.625205 0.995794 Ca\n0.479158 0.375005 0.504924 Ca\n0.478187 0.874943 0.004594 Ca\n0.478429 0.874702 0.504487 Ca\n0.977505 0.375623 0.004266 Ca\n0.976532 0.375534 0.504570 Ca\n0.977109 0.874305 0.004504 Ca\n0.977198 0.874484 0.504001 Ca\n0.227825 0.376162 0.744751 Ca\n0.228104 0.873811 0.245827 Ca\n0.228209 0.873780 0.745580 Ca\n0.728055 0.374610 0.246324 Ca\n0.726893 0.374517 0.744731 Ca\n0.726796 0.875307 0.245419 Ca\n0.726454 0.875450 0.745007 Ca\n0.273201 0.124730 0.755529 Ca\n0.272872 0.625329 0.254286 Ca\n0.272910 0.625375 0.754631 Ca\n0.769213 0.124904 0.253467 Ca\n0.770572 0.125073 0.754700 Ca\n0.772676 0.625054 0.254359 Ca\n0.772915 0.624946 0.754688 Ca\n0.999041 0.500983 0.249940 Mn\n0.999763 0.500398 0.750036 Mn\n0.501034 0.999209 0.250398 Mn\n0.500249 0.999925 0.750494 Mn\n0.501907 0.501795 0.250895 Mn\n0.500134 0.500885 0.748173 Mn\n0.249322 0.501663 0.998277 Mn\n0.249962 0.501199 0.501513 Mn\n0.749698 0.999480 0.999756 Mn\n0.748106 0.998932 0.499881 Mn\n0.751692 0.500967 0.000451 Mn\n0.750035 0.500457 0.500398 Mn\n0.250070 0.749939 0.999462 Mn\n0.250374 0.749783 0.499771 Mn\n0.751020 0.249347 0.000273 Mn\n0.748157 0.250674 0.500216 Mn\n0.750169 0.750202 0.999805 Mn\n0.749910 0.749847 0.500140 Mn\n0.999865 0.749588 0.249901 Mn\n0.999934 0.749770 0.749999 Mn\n0.502516 0.248588 0.251026 Mn\n0.500042 0.249105 0.748604 Mn\n0.500392 0.750249 0.250334 Mn\n0.500225 0.750107 0.750200 Mn\n0.997399 0.997587 0.247721 Cr\n0.999278 0.998594 0.750513 Cr\n0.250659 0.998940 0.997225 Cr\n0.251715 0.998276 0.500726 Cr\n0.249670 0.249331 0.996089 Cr\n0.250795 0.250607 0.502290 Cr\n0.996068 0.251693 0.247776 Cr\n0.999134 0.251286 0.750120 Cr\n0.102012 0.266975 0.105359 O\n0.103457 0.270107 0.609362 O\n0.104289 0.771041 0.102977 O\n0.104193 0.771057 0.603128 O\n0.609793 0.266526 0.107645 O\n0.603776 0.269587 0.602005 O\n0.604166 0.770412 0.102960 O\n0.604081 0.770340 0.603100 O\n0.399280 0.232599 0.397211 O\n0.396654 0.228825 0.893198 O\n0.396088 0.729376 0.396936 O\n0.396155 0.729577 0.896823 O\n0.888962 0.233265 0.390971 O\n0.895306 0.230451 0.896730 O\n0.896144 0.729739 0.397237 O\n0.896267 0.729844 0.897105 O\n0.141664 0.235949 0.361788 O\n0.145867 0.230738 0.854577 O\n0.146239 0.729726 0.353052 O\n0.146165 0.729809 0.852835 O\n0.646245 0.229602 0.354119 O\n0.645757 0.230300 0.853427 O\n0.646190 0.729407 0.353093 O\n0.646040 0.729409 0.852960 O\n0.358566 0.264672 0.140667 O\n0.353506 0.269027 0.647744 O\n0.354210 0.770644 0.146646 O\n0.354279 0.770571 0.646869 O\n0.853118 0.269941 0.145189 O\n0.853129 0.269172 0.645727 O\n0.853997 0.770889 0.147023 O\n0.854110 0.770860 0.647190 O\n0.357125 0.486393 0.143272 O\n0.353928 0.480582 0.647081 O\n0.355205 0.978806 0.144808 O\n0.354311 0.978947 0.647205 O\n0.854409 0.479519 0.146755 O\n0.854120 0.479259 0.647149 O\n0.852902 0.979654 0.145519 O\n0.853415 0.980717 0.645840 O\n0.142306 0.013672 0.359604 O\n0.146290 0.018418 0.854833 O\n0.144451 0.521704 0.355012 O\n0.145833 0.520915 0.852132 O\n0.646050 0.019938 0.353184 O\n0.646491 0.020373 0.852621 O\n0.646178 0.521094 0.354276 O\n0.645155 0.519927 0.853809 O\n0.398754 0.017649 0.398328 O\n0.397880 0.019608 0.896342 O\n0.395466 0.520087 0.396666 O\n0.394455 0.522151 0.893859 O\n0.889547 0.016101 0.390946 O\n0.895308 0.019458 0.897064 O\n0.895495 0.520787 0.397373 O\n0.896103 0.520403 0.897013 O\n0.101935 0.481712 0.101397 O\n0.103583 0.479374 0.603772 O\n0.104219 0.980792 0.105506 O\n0.105163 0.979702 0.607858 O\n0.609637 0.484169 0.108137 O\n0.604362 0.480668 0.602122 O\n0.604158 0.978839 0.102571 O\n0.603392 0.979345 0.602863 O\n0.003939 0.375832 0.287697 O\n0.009917 0.375011 0.789437 O\n0.009740 0.874070 0.287606 O\n0.010192 0.875190 0.789318 O\n0.509073 0.375615 0.287266 O\n0.510202 0.375250 0.779561 O\n0.510526 0.874525 0.289813 O\n0.510163 0.874794 0.789821 O\n0.497056 0.123731 0.210946 O\n0.489793 0.124540 0.709537 O\n0.490430 0.626311 0.211542 O\n0.490145 0.625392 0.709855 O\n0.991131 0.124597 0.214694 O\n0.990315 0.124774 0.722066 O\n0.989411 0.625358 0.210450 O\n0.989811 0.625101 0.710454 O\n0.239151 0.124180 0.027862 O\n0.245130 0.125136 0.536036 O\n0.239096 0.625923 0.038916 O\n0.240133 0.625231 0.540085 O\n0.741484 0.124256 0.038887 O\n0.741763 0.124792 0.539258 O\n0.740790 0.625718 0.039015 O\n0.739930 0.625177 0.539813 O\n0.261114 0.375263 0.471303 O\n0.254426 0.374729 0.962029 O\n0.260973 0.874319 0.461627 O\n0.259975 0.875147 0.960532 O\n0.759323 0.375769 0.461329 O\n0.758848 0.375266 0.961060 O\n0.759654 0.874198 0.460795 O\n0.760621 0.874772 0.959999 O\n",
"nsites": 160,
"nelements": 5,
"elements": [
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],
"chemical_system": "Ca-Cr-Mn-O-Sr",
"density": 4.462258777382273,
"density_atomic": 0.09064929476447547,
"volume": 1765.044068083609,
"volume_molar": 6.643339891001573,
"formula_full": "Sr4 Ca28 Mn24 Cr8 O96",
"formula_reduced": "SrCa7Mn6Cr2O24",
"formula_anonymous": "AB2C6D7E24",
"energy": -1236.1773051599998,
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"total_magnetization": 88.000044,
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"updated_at": "2021-11-28T01:36:03.899000Z",
"spacegroup": 1
},
{
"id": "mp-1205011",
"created_at": "2022-09-04T14:46:32.866327Z",
"structure_string": "Sr8 H48 Cl16 O88\n1.0\n13.723215 0.000000 0.000000\n0.000000 9.325179 0.000000\n0.000000 7.725294 14.949036\nSr H Cl O\n8 48 16 88\ndirect\n0.239380 0.016902 0.661023 Sr\n0.260620 0.016902 0.161023 Sr\n0.760620 0.983098 0.338977 Sr\n0.739380 0.983098 0.838977 Sr\n0.261800 0.508420 0.664688 Sr\n0.238200 0.508420 0.164688 Sr\n0.738200 0.491580 0.335312 Sr\n0.761800 0.491580 0.835312 Sr\n0.051915 0.498486 0.590987 H\n0.448085 0.498486 0.090987 H\n0.948085 0.501514 0.409013 H\n0.551915 0.501514 0.909013 H\n0.119573 0.480943 0.520939 H\n0.380427 0.480943 0.020939 H\n0.880427 0.519057 0.479061 H\n0.619573 0.519057 0.979061 H\n0.444552 0.936524 0.602614 H\n0.055448 0.936524 0.102614 H\n0.555448 0.063476 0.397386 H\n0.944552 0.063476 0.897386 H\n0.386269 0.040509 0.514518 H\n0.113731 0.040509 0.014518 H\n0.613731 0.959491 0.485482 H\n0.886269 0.959491 0.985482 H\n0.121972 0.208122 0.731474 H\n0.378028 0.208122 0.231474 H\n0.878028 0.791878 0.268526 H\n0.621972 0.791878 0.768526 H\n0.208644 0.145192 0.799700 H\n0.291356 0.145192 0.299700 H\n0.791356 0.854808 0.200300 H\n0.708644 0.854808 0.700300 H\n0.098226 0.822877 0.593684 H\n0.401774 0.822877 0.093684 H\n0.901774 0.177123 0.406316 H\n0.598226 0.177123 0.906316 H\n0.183997 0.872944 0.525190 H\n0.316003 0.872944 0.025190 H\n0.816003 0.127056 0.474810 H\n0.683997 0.127056 0.974810 H\n0.264417 0.658348 0.798303 H\n0.235583 0.658348 0.298303 H\n0.735583 0.341652 0.201697 H\n0.764417 0.341652 0.701697 H\n0.366606 0.702296 0.752989 H\n0.133394 0.702296 0.252989 H\n0.633394 0.297704 0.247011 H\n0.866606 0.297704 0.747011 H\n0.350362 0.366809 0.534043 H\n0.149638 0.366809 0.034043 H\n0.649638 0.633191 0.465957 H\n0.850362 0.633191 0.965957 H\n0.411071 0.269737 0.619133 H\n0.088929 0.269737 0.119133 H\n0.588929 0.730263 0.380867 H\n0.911071 0.730263 0.880867 H\n0.053026 0.413567 0.845813 Cl\n0.446974 0.413567 0.345813 Cl\n0.946974 0.586433 0.154187 Cl\n0.553026 0.586433 0.654187 Cl\n0.131937 0.287198 0.417447 Cl\n0.368063 0.287198 0.917447 Cl\n0.868063 0.712802 0.582553 Cl\n0.631937 0.712802 0.082553 Cl\n0.460384 0.903620 0.821063 Cl\n0.039616 0.903620 0.321063 Cl\n0.539616 0.096380 0.178937 Cl\n0.960384 0.096380 0.678937 Cl\n0.338386 0.817299 0.418170 Cl\n0.161614 0.817299 0.918170 Cl\n0.661614 0.182701 0.581830 Cl\n0.838386 0.182701 0.081830 Cl\n0.119054 0.476720 0.580081 O\n0.380946 0.476720 0.080081 O\n0.880946 0.523280 0.419919 O\n0.619054 0.523280 0.919919 O\n0.186322 0.817056 0.833451 O\n0.313678 0.817056 0.333451 O\n0.813678 0.182944 0.166549 O\n0.686322 0.182944 0.666549 O\n0.379711 0.977031 0.579249 O\n0.120289 0.977031 0.079249 O\n0.620289 0.022969 0.420751 O\n0.879711 0.022969 0.920751 O\n0.186924 0.318476 0.336757 O\n0.313076 0.318476 0.836757 O\n0.813076 0.681524 0.663243 O\n0.686924 0.681524 0.163243 O\n0.389945 0.025401 0.764036 O\n0.110055 0.025401 0.264036 O\n0.610055 0.974599 0.235964 O\n0.889945 0.974599 0.735964 O\n0.193819 0.200561 0.735330 O\n0.306181 0.200561 0.235330 O\n0.806181 0.799439 0.264670 O\n0.693819 0.799439 0.764670 O\n0.169389 0.827077 0.589494 O\n0.330611 0.827077 0.089494 O\n0.830611 0.172923 0.410506 O\n0.669389 0.172923 0.910506 O\n0.296768 0.701782 0.740034 O\n0.203232 0.701782 0.240034 O\n0.703232 0.298218 0.259966 O\n0.796768 0.298218 0.759966 O\n0.344438 0.306053 0.599357 O\n0.155562 0.306053 0.099357 O\n0.655562 0.693947 0.400643 O\n0.844438 0.693947 0.900643 O\n0.199360 0.219888 0.493681 O\n0.300640 0.219888 0.993681 O\n0.800640 0.780112 0.506319 O\n0.699360 0.780112 0.006319 O\n0.104681 0.499258 0.760085 O\n0.395319 0.499258 0.260085 O\n0.895319 0.500742 0.239915 O\n0.604681 0.500742 0.739915 O\n0.304416 0.665480 0.491762 O\n0.195584 0.665480 0.991762 O\n0.695584 0.334520 0.508238 O\n0.804416 0.334520 0.008238 O\n0.949083 0.450612 0.828225 O\n0.550917 0.450612 0.328225 O\n0.050917 0.549388 0.171775 O\n0.449083 0.549388 0.671775 O\n0.287615 0.952049 0.422685 O\n0.212385 0.952049 0.922685 O\n0.712385 0.047951 0.577315 O\n0.787615 0.047951 0.077315 O\n0.418996 0.802074 0.907689 O\n0.081004 0.802074 0.407689 O\n0.581004 0.197926 0.092311 O\n0.918996 0.197926 0.592311 O\n0.093585 0.440494 0.409641 O\n0.406415 0.440494 0.909641 O\n0.906415 0.559506 0.590359 O\n0.593585 0.559506 0.090359 O\n0.547622 0.985248 0.829789 O\n0.952378 0.985248 0.329789 O\n0.452378 0.014752 0.170211 O\n0.047622 0.014752 0.670211 O\n0.487875 0.804931 0.776133 O\n0.012125 0.804931 0.276133 O\n0.512125 0.195069 0.223867 O\n0.987875 0.195069 0.723867 O\n0.067629 0.240311 0.881409 O\n0.432371 0.240311 0.381409 O\n0.932371 0.759689 0.118591 O\n0.567629 0.759689 0.618591 O\n0.053591 0.174762 0.430546 O\n0.446409 0.174762 0.930546 O\n0.946409 0.825238 0.569454 O\n0.553591 0.825238 0.069454 O\n0.442580 0.833762 0.423856 O\n0.057420 0.833762 0.923856 O\n0.557420 0.166238 0.576144 O\n0.942580 0.166238 0.076144 O\n0.088290 0.469729 0.907894 O\n0.411710 0.469729 0.407894 O\n0.911710 0.530271 0.092106 O\n0.588290 0.530271 0.592106 O\n",
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"elements": [
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],
"chemical_system": "Cl-H-O-Sr",
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"formula_full": "Sr8 H48 Cl16 O88",
"formula_reduced": "SrH6Cl2O11",
"formula_anonymous": "AB2C6D11",
"energy": -828.98463621,
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"updated_at": "2021-11-28T01:37:30.335000Z",
"spacegroup": 14
},
{
"id": "mp-680713",
"created_at": "2022-09-04T14:39:22.608951Z",
"structure_string": "Ho16 B48 O96\n1.0\n7.431956 0.000000 0.000000\n0.000000 12.295831 0.000000\n0.000000 0.000000 16.006698\nHo B O\n16 48 96\ndirect\n0.250000 0.934481 0.172165 Ho\n0.750000 0.767313 0.627909 Ho\n0.750000 0.008937 0.120992 Ho\n0.250000 0.588970 0.048276 Ho\n0.750000 0.411030 0.951724 Ho\n0.250000 0.911030 0.548276 Ho\n0.250000 0.508937 0.379008 Ho\n0.750000 0.732687 0.127909 Ho\n0.750000 0.065519 0.827835 Ho\n0.250000 0.267313 0.872091 Ho\n0.750000 0.088970 0.451724 Ho\n0.750000 0.491063 0.620992 Ho\n0.250000 0.232687 0.372091 Ho\n0.250000 0.565519 0.672165 Ho\n0.750000 0.434481 0.327835 Ho\n0.250000 0.991063 0.879008 Ho\n0.568710 0.128696 0.258005 B\n0.577704 0.483064 0.152598 B\n0.422296 0.983064 0.347402 B\n0.422296 0.516936 0.847402 B\n0.423395 0.143052 0.109681 B\n0.070360 0.314611 0.217757 B\n0.929640 0.814611 0.282243 B\n0.570360 0.685389 0.782243 B\n0.439801 0.822365 0.031942 B\n0.560199 0.322365 0.468058 B\n0.060199 0.822365 0.031942 B\n0.922296 0.483064 0.152598 B\n0.923395 0.643052 0.390319 B\n0.922296 0.016936 0.652598 B\n0.939801 0.322365 0.468058 B\n0.423395 0.356948 0.609681 B\n0.926504 0.846018 0.443078 B\n0.576605 0.856948 0.890319 B\n0.577704 0.016936 0.652598 B\n0.429640 0.314611 0.217757 B\n0.068710 0.871304 0.741995 B\n0.939801 0.177635 0.968058 B\n0.568710 0.371304 0.758005 B\n0.931290 0.371304 0.758005 B\n0.070360 0.185389 0.717757 B\n0.926504 0.653982 0.943078 B\n0.576605 0.643052 0.390319 B\n0.426504 0.153982 0.556922 B\n0.073496 0.346018 0.056922 B\n0.931290 0.128696 0.258005 B\n0.426504 0.346018 0.056922 B\n0.923395 0.856948 0.890319 B\n0.076605 0.143052 0.109681 B\n0.429640 0.185389 0.717757 B\n0.929640 0.685389 0.782243 B\n0.076605 0.356948 0.609681 B\n0.573496 0.653982 0.943078 B\n0.439801 0.677635 0.531942 B\n0.573496 0.846018 0.443078 B\n0.068710 0.628696 0.241995 B\n0.431290 0.871304 0.741995 B\n0.560199 0.177635 0.968058 B\n0.431290 0.628696 0.241995 B\n0.077704 0.983064 0.347402 B\n0.060199 0.677635 0.531942 B\n0.570360 0.814611 0.282243 B\n0.077704 0.516936 0.847402 B\n0.073496 0.153982 0.556922 B\n0.565783 0.377308 0.548564 O\n0.521289 0.730353 0.223139 O\n0.750000 0.643392 0.754645 O\n0.434704 0.600766 0.781722 O\n0.565296 0.100766 0.718278 O\n0.074129 0.234546 0.629068 O\n0.065772 0.564862 0.163919 O\n0.465543 0.077091 0.185257 O\n0.934704 0.100766 0.718278 O\n0.021289 0.230353 0.276861 O\n0.021289 0.269647 0.776861 O\n0.940288 0.068579 0.569409 O\n0.934217 0.122692 0.048564 O\n0.434228 0.935138 0.663919 O\n0.750000 0.856608 0.254645 O\n0.976205 0.790500 0.521900 O\n0.065783 0.877308 0.951436 O\n0.559712 0.431421 0.069409 O\n0.425871 0.234546 0.629068 O\n0.250000 0.399007 0.048735 O\n0.034457 0.077091 0.185257 O\n0.750000 0.541568 0.158764 O\n0.523795 0.790500 0.521900 O\n0.925871 0.765454 0.370932 O\n0.250000 0.041568 0.341236 O\n0.434704 0.899234 0.281722 O\n0.565772 0.064862 0.336081 O\n0.040791 0.378215 0.403469 O\n0.425871 0.265454 0.129068 O\n0.959209 0.621785 0.596531 O\n0.934704 0.399234 0.218278 O\n0.750000 0.605240 0.422148 O\n0.750000 0.302116 0.434420 O\n0.459209 0.378215 0.403469 O\n0.040791 0.121785 0.903469 O\n0.434217 0.877308 0.951436 O\n0.250000 0.100993 0.548735 O\n0.250000 0.860571 0.775992 O\n0.023795 0.290500 0.978100 O\n0.750000 0.197884 0.934420 O\n0.925871 0.734546 0.870932 O\n0.476205 0.209500 0.478100 O\n0.459209 0.121785 0.903469 O\n0.440288 0.931421 0.430591 O\n0.559712 0.068579 0.569409 O\n0.059712 0.931421 0.430591 O\n0.934217 0.377308 0.548564 O\n0.523795 0.709500 0.021900 O\n0.250000 0.105240 0.077852 O\n0.065772 0.935138 0.663919 O\n0.574129 0.734546 0.870932 O\n0.750000 0.360571 0.724008 O\n0.440288 0.568579 0.930591 O\n0.565296 0.399234 0.218278 O\n0.565783 0.122692 0.048564 O\n0.750000 0.139429 0.224008 O\n0.965543 0.922909 0.814743 O\n0.250000 0.394760 0.577852 O\n0.250000 0.639429 0.275992 O\n0.750000 0.899007 0.451265 O\n0.250000 0.802116 0.065580 O\n0.074129 0.265454 0.129068 O\n0.534457 0.577091 0.314743 O\n0.940288 0.431421 0.069409 O\n0.750000 0.894760 0.922148 O\n0.059712 0.568579 0.930591 O\n0.978711 0.730353 0.223139 O\n0.034457 0.422909 0.685257 O\n0.434228 0.564862 0.163919 O\n0.521289 0.769647 0.723139 O\n0.565772 0.435138 0.836081 O\n0.250000 0.356608 0.245355 O\n0.965543 0.577091 0.314743 O\n0.976205 0.709500 0.021900 O\n0.023795 0.209500 0.478100 O\n0.065296 0.600766 0.781722 O\n0.250000 0.458432 0.841236 O\n0.959209 0.878215 0.096531 O\n0.750000 0.958432 0.658764 O\n0.978711 0.769647 0.723139 O\n0.934228 0.064862 0.336081 O\n0.065783 0.622692 0.451436 O\n0.540791 0.878215 0.096531 O\n0.465543 0.422909 0.685257 O\n0.934228 0.435138 0.836081 O\n0.540791 0.621785 0.596531 O\n0.250000 0.143392 0.745355 O\n0.534457 0.922909 0.814743 O\n0.250000 0.697884 0.565580 O\n0.065296 0.899234 0.281722 O\n0.478711 0.230353 0.276861 O\n0.434217 0.622692 0.451436 O\n0.750000 0.600993 0.951265 O\n0.574129 0.765454 0.370932 O\n0.476205 0.290500 0.978100 O\n0.478711 0.269647 0.776861 O\n",
"nsites": 160,
"nelements": 3,
"elements": [
"Ho",
"B",
"O"
],
"chemical_system": "B-Ho-O",
"density": 5.328522405364373,
"density_atomic": 0.10938486026304958,
"volume": 1462.7252767451614,
"volume_molar": 5.505460943605823,
"formula_full": "Ho16 B48 O96",
"formula_reduced": "Ho(BO2)3",
"formula_anonymous": "AB3C6",
"energy": -1380.79944622,
"energy_per_atom": -8.629996538875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1314.84744622,
"band_gap": 5.5044,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0090808,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:34.393000Z",
"spacegroup": 62
}
]
}