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{
"count": 146323,
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"results": [
{
"id": "mp-1229321",
"created_at": "2022-09-04T14:45:19.988261Z",
"structure_string": "Cs12 Mg12 P36 O108\n1.0\n-0.020107 0.000000 -12.205859\n0.000000 -12.258575 0.000000\n-18.389860 0.000000 2.182228\nCs Mg P O\n12 12 36 108\ndirect\n0.004073 0.133025 0.419176 Cs\n0.504073 0.866975 0.419176 Cs\n0.896585 0.735792 0.501326 Cs\n0.396585 0.264208 0.501326 Cs\n0.198261 0.110509 0.082570 Cs\n0.698261 0.889491 0.082570 Cs\n0.159394 0.621066 0.907883 Cs\n0.659394 0.378934 0.907883 Cs\n0.319717 0.700071 0.188385 Cs\n0.819717 0.299929 0.188385 Cs\n0.272729 0.233381 0.807431 Cs\n0.772729 0.766619 0.807431 Cs\n0.091139 0.963045 0.625315 Mg\n0.591139 0.036955 0.625315 Mg\n0.648599 0.562773 0.369378 Mg\n0.148599 0.437227 0.369378 Mg\n0.000529 0.923753 0.960813 Mg\n0.500529 0.076247 0.960813 Mg\n0.067790 0.462588 0.704794 Mg\n0.567790 0.537412 0.704794 Mg\n0.184467 0.934973 0.299476 Mg\n0.684467 0.065027 0.299476 Mg\n0.493943 0.579248 0.032061 Mg\n0.993943 0.420752 0.032061 Mg\n0.063805 0.416477 0.532120 P\n0.563805 0.583523 0.532120 P\n0.646028 0.605852 0.191848 P\n0.146028 0.394148 0.191848 P\n0.711105 0.795822 0.288636 P\n0.211105 0.204178 0.288636 P\n0.307339 0.578659 0.722930 P\n0.807339 0.421341 0.722930 P\n0.462480 0.810388 0.943529 P\n0.962480 0.189612 0.943529 P\n0.112435 0.722564 0.702179 P\n0.612435 0.277436 0.702179 P\n0.911998 0.924961 0.274918 P\n0.411998 0.075039 0.274918 P\n0.697074 0.300783 0.386088 P\n0.197074 0.699217 0.386088 P\n0.259523 0.942209 0.925715 P\n0.759523 0.057791 0.925715 P\n0.893273 0.440461 0.406634 P\n0.393273 0.559539 0.406634 P\n0.851989 0.077487 0.608277 P\n0.351989 0.922513 0.608277 P\n0.973455 0.689430 0.050668 P\n0.473455 0.310570 0.050668 P\n0.697167 0.102364 0.474510 P\n0.197167 0.897636 0.474510 P\n0.045102 0.223801 0.627611 P\n0.545102 0.776199 0.627611 P\n0.467257 0.613881 0.854980 P\n0.967257 0.386119 0.854980 P\n0.092708 0.913705 0.798667 P\n0.592708 0.086295 0.798667 P\n0.767594 0.563519 0.064200 P\n0.267594 0.436481 0.064200 P\n0.028060 0.882802 0.143298 P\n0.528060 0.117198 0.143298 P\n0.235154 0.484689 0.738750 O\n0.735154 0.515311 0.738750 O\n0.016386 0.298015 0.554591 O\n0.516386 0.701985 0.554591 O\n0.335544 0.837010 0.912616 O\n0.835544 0.162990 0.912616 O\n0.844605 0.027393 0.275885 O\n0.344605 0.972607 0.275885 O\n0.924381 0.982879 0.593952 O\n0.424381 0.017121 0.593952 O\n0.147784 0.396782 0.480246 O\n0.647784 0.603218 0.480246 O\n0.330533 0.039388 0.948112 O\n0.830533 0.960612 0.948112 O\n0.642399 0.537789 0.257699 O\n0.142399 0.462211 0.257699 O\n0.022525 0.753495 0.123904 O\n0.522525 0.246505 0.123904 O\n0.001371 0.948742 0.075479 O\n0.501371 0.051258 0.075479 O\n0.557121 0.570885 0.814677 O\n0.057121 0.429115 0.814677 O\n0.952321 0.467823 0.487646 O\n0.452321 0.532177 0.487646 O\n0.033984 0.583434 0.051300 O\n0.533984 0.416566 0.051300 O\n0.531399 0.911672 0.947500 O\n0.031399 0.088328 0.947500 O\n0.021373 0.919854 0.320030 O\n0.521373 0.080146 0.320030 O\n0.977106 0.401847 0.358916 O\n0.477106 0.598153 0.358916 O\n0.442709 0.552776 0.921837 O\n0.942709 0.447224 0.921837 O\n0.729796 0.038817 0.410609 O\n0.229796 0.961183 0.410609 O\n0.923588 0.180976 0.641611 O\n0.423588 0.819024 0.641611 O\n0.819470 0.534728 0.384095 O\n0.319470 0.465272 0.384095 O\n0.142149 0.797824 0.774993 O\n0.642149 0.202176 0.774993 O\n0.113744 0.129239 0.608070 O\n0.613744 0.870761 0.608070 O\n0.234661 0.680829 0.689201 O\n0.734661 0.319171 0.689201 O\n0.842846 0.820029 0.297569 O\n0.342846 0.179971 0.297569 O\n0.758463 0.060535 0.652010 O\n0.258463 0.939465 0.652010 O\n0.608178 0.057229 0.514965 O\n0.108178 0.942771 0.514965 O\n0.656699 0.224039 0.448976 O\n0.156699 0.775961 0.448976 O\n0.830808 0.461920 0.050845 O\n0.330808 0.538080 0.050845 O\n0.400618 0.561098 0.679303 O\n0.900618 0.438902 0.679303 O\n0.008853 0.889966 0.850213 O\n0.508853 0.110034 0.850213 O\n0.202990 0.966285 0.844291 O\n0.702990 0.033715 0.844291 O\n0.044834 0.628743 0.724236 O\n0.544834 0.371257 0.724236 O\n0.743715 0.556658 0.148394 O\n0.243715 0.443342 0.148394 O\n0.543733 0.623550 0.139769 O\n0.043733 0.376450 0.139769 O\n0.463174 0.742932 0.011307 O\n0.963174 0.257068 0.011307 O\n0.924361 0.896941 0.190044 O\n0.424361 0.103059 0.190044 O\n0.092084 0.486590 0.597338 O\n0.592084 0.513410 0.597338 O\n0.499951 0.739488 0.877217 O\n-0.000049 0.260512 0.877217 O\n0.972817 0.761173 0.985024 O\n0.472817 0.238827 0.985024 O\n0.648262 0.900109 0.274110 O\n0.148262 0.099891 0.274110 O\n0.846458 0.670917 0.065865 O\n0.346458 0.329083 0.065865 O\n0.664895 0.591971 0.015380 O\n0.164895 0.408029 0.015380 O\n0.687093 0.727282 0.351590 O\n0.187093 0.272718 0.351590 O\n0.064555 0.985799 0.734393 O\n0.564555 0.014201 0.734393 O\n0.806806 0.129526 0.528262 O\n0.306806 0.870474 0.528262 O\n0.712045 0.232307 0.320181 O\n0.212045 0.767693 0.320181 O\n0.089708 0.295233 0.689662 O\n0.589708 0.704767 0.689662 O\n0.354159 0.631584 0.802834 O\n0.854159 0.368416 0.802834 O\n0.135834 0.900981 0.189329 O\n0.635834 0.099019 0.189329 O\n0.068295 0.792935 0.639349 O\n0.568295 0.207065 0.639349 O\n0.175437 0.905286 0.973771 O\n0.675437 0.094714 0.973771 O\n0.697176 0.726383 0.213311 O\n0.197176 0.273617 0.213311 O\n0.622403 0.397307 0.380143 O\n0.122403 0.602693 0.380143 O\n0.819627 0.334376 0.423598 O\n0.319627 0.665624 0.423598 O\n",
"nsites": 168,
"nelements": 4,
"elements": [
"Cs",
"Mg",
"P",
"O"
],
"chemical_system": "Cs-Mg-O-P",
"density": 2.853606949697539,
"density_atomic": 0.061043248089470384,
"volume": 2752.147129421494,
"volume_molar": 9.865367503337009,
"formula_full": "Cs12 Mg12 P36 O108",
"formula_reduced": "CsMg(PO3)3",
"formula_anonymous": "ABC3D9",
"energy": -1231.23654059,
"energy_per_atom": -7.3287889320833335,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1157.04054059,
"band_gap": 4.8517,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:57.148000Z",
"spacegroup": 7
},
{
"id": "mp-1221354",
"created_at": "2022-09-04T14:39:46.465906Z",
"structure_string": "Si48 O107\n1.0\n-12.269890 0.002357 -12.278941\n12.272239 -12.272244 0.000008\n-12.267516 -12.267521 -0.000017\nSi O\n48 107\ndirect\n0.607529 0.392098 0.856848 Si\n0.607528 0.215431 0.035624 Si\n0.892424 0.856758 0.392117 Si\n0.892423 0.035665 0.215460 Si\n0.072376 0.215613 0.392131 Si\n0.427588 0.392049 0.215559 Si\n0.427588 0.035539 0.856853 Si\n0.072376 0.856762 0.035493 Si\n0.248863 0.856774 0.215573 Si\n0.251136 0.035570 0.392113 Si\n0.248863 0.392089 0.035564 Si\n0.251136 0.215565 0.856751 Si\n0.248863 0.392089 0.215572 Si\n0.251136 0.215566 0.392113 Si\n0.248863 0.856774 0.035565 Si\n0.251136 0.035570 0.856751 Si\n0.607529 0.215432 0.856848 Si\n0.607528 0.392097 0.035624 Si\n0.892423 0.035665 0.392117 Si\n0.892423 0.856758 0.215460 Si\n0.072376 0.856762 0.392131 Si\n0.427588 0.035539 0.215560 Si\n0.427588 0.392049 0.856852 Si\n0.072376 0.215614 0.035493 Si\n0.392523 0.607930 0.143185 Si\n0.392523 0.784593 0.964292 Si\n0.107530 0.143187 0.607925 Si\n0.107530 0.964342 0.784545 Si\n0.927593 0.784404 0.608036 Si\n0.572401 0.607895 0.784480 Si\n0.572401 0.964506 0.143119 Si\n0.927593 0.143190 0.964371 Si\n0.751134 0.143199 0.784508 Si\n0.748902 0.964466 0.607994 Si\n0.751134 0.607935 0.964359 Si\n0.748902 0.784436 0.143105 Si\n0.751135 0.607936 0.784507 Si\n0.748903 0.784436 0.607994 Si\n0.751134 0.143199 0.964359 Si\n0.748903 0.964467 0.143104 Si\n0.392523 0.784593 0.143184 Si\n0.392523 0.607930 0.964293 Si\n0.107529 0.964342 0.607925 Si\n0.107529 0.143187 0.784545 Si\n0.927593 0.143189 0.608036 Si\n0.572400 0.964505 0.784480 Si\n0.572401 0.607895 0.143119 Si\n0.927593 0.784403 0.964371 Si\n0.506044 0.364270 0.141795 O\n0.506044 0.141774 0.852161 O\n0.993854 0.141673 0.364348 O\n0.993854 0.852181 0.141798 O\n0.283389 0.141695 0.364340 O\n0.216561 0.364230 0.141720 O\n0.216561 0.852331 0.141719 O\n0.283388 0.141694 0.852271 O\n0.506044 0.141774 0.141795 O\n0.993853 0.852181 0.364347 O\n0.506043 0.364269 0.852161 O\n0.993853 0.141672 0.141799 O\n0.494153 0.635960 0.858095 O\n0.494154 0.858194 0.147752 O\n0.006036 0.858165 0.635803 O\n0.006036 0.147870 0.858161 O\n0.716352 0.858175 0.635783 O\n0.783758 0.635931 0.858121 O\n0.783757 0.147826 0.858121 O\n0.716353 0.858176 0.147865 O\n0.494154 0.858194 0.858095 O\n0.006035 0.147870 0.635803 O\n0.494154 0.635960 0.147751 O\n0.006035 0.858165 0.858161 O\n0.357058 0.035046 0.322059 O\n0.357057 0.322012 0.820883 O\n0.142919 0.322041 0.035026 O\n0.142919 0.820879 0.322055 O\n0.644329 0.322164 0.034629 O\n0.855891 0.035077 0.322053 O\n0.855891 0.820815 0.322054 O\n0.644330 0.322165 0.821042 O\n0.357057 0.322012 0.322060 O\n0.142919 0.820879 0.035026 O\n0.357057 0.035046 0.820883 O\n0.142919 0.322040 0.322055 O\n0.643152 0.965219 0.677816 O\n0.643153 0.677933 0.179032 O\n0.856865 0.677849 0.965235 O\n0.856864 0.179015 0.677901 O\n0.355682 0.677841 0.965403 O\n0.144423 0.965413 0.677789 O\n0.144423 0.179009 0.677789 O\n0.355682 0.677841 0.178916 O\n0.643151 0.677932 0.677816 O\n0.856865 0.179015 0.965235 O\n0.643152 0.965219 0.179033 O\n0.856864 0.677849 0.677901 O\n0.750521 0.875260 0.874740 O\n0.249985 0.124992 0.125008 O\n0.347327 0.381320 0.966072 O\n0.347328 0.966008 0.186601 O\n0.152477 0.965939 0.381573 O\n0.152478 0.186538 0.965949 O\n0.931630 0.965815 0.381805 O\n0.567895 0.381545 0.966053 O\n0.567895 0.186350 0.966052 O\n0.931629 0.965815 0.186565 O\n0.347327 0.966008 0.966072 O\n0.152477 0.186538 0.381572 O\n0.347326 0.381319 0.186601 O\n0.152478 0.965940 0.965949 O\n0.652443 0.618406 0.034034 O\n0.652442 0.034038 0.813524 O\n0.847568 0.033893 0.618467 O\n0.847567 0.813675 0.033966 O\n0.067922 0.033960 0.618598 O\n0.432092 0.618515 0.033954 O\n0.432093 0.813578 0.033954 O\n0.067921 0.033961 0.813481 O\n0.652442 0.034038 0.034035 O\n0.847567 0.813674 0.618467 O\n0.652442 0.618405 0.813524 O\n0.847567 0.033893 0.033967 O\n0.499723 0.499987 0.212154 O\n0.499723 0.999736 0.788123 O\n0.999931 0.212068 0.500047 O\n0.999930 0.787861 0.000022 O\n0.212001 0.999939 0.500058 O\n0.288119 0.500095 0.999906 O\n0.288119 0.788023 0.211976 O\n0.212002 0.212063 0.787940 O\n0.711975 0.212072 0.999882 O\n0.787939 0.787805 0.499976 O\n0.711975 0.499903 0.788142 O\n0.787938 0.000133 0.212086 O\n0.711976 0.499903 0.999882 O\n0.787938 0.000134 0.499975 O\n0.711976 0.212072 0.788142 O\n0.787937 0.787804 0.212086 O\n0.499724 0.999737 0.212154 O\n0.499724 0.499987 0.788122 O\n0.999930 0.787862 0.500048 O\n0.999930 0.212069 0.000022 O\n0.212001 0.212063 0.500059 O\n0.288119 0.788023 0.999906 O\n0.288119 0.500095 0.211976 O\n0.212001 0.999939 0.787939 O\n0.750083 0.551761 0.551563 O\n0.750083 0.198322 0.198355 O\n0.750083 0.198322 0.551563 O\n0.750083 0.551761 0.198355 O\n0.603584 0.801792 0.448208 O\n0.249956 0.448256 0.448252 O\n0.249956 0.801700 0.801792 O\n0.249956 0.801700 0.448252 O\n0.249956 0.448255 0.801792 O\n",
"nsites": 155,
"nelements": 2,
"elements": [
"Si",
"O"
],
"chemical_system": "O-Si",
"density": 1.3743745099840319,
"density_atomic": 0.0419237977766079,
"volume": 3697.184134555789,
"volume_molar": 14.364492434795965,
"formula_full": "Si48 O107",
"formula_reduced": "Si48O107",
"formula_anonymous": "A48B107",
"energy": -1232.44384684,
"energy_per_atom": -7.951250624774194,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1158.93484684,
"band_gap": 0.0301999999999997,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 13.9999976,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:33.640000Z",
"spacegroup": 44
},
{
"id": "mp-1099865",
"created_at": "2022-09-04T14:41:50.178615Z",
"structure_string": "La28 Sm4 Mn32 O80\n1.0\n0.000546 -0.007370 11.518861\n11.868387 0.004012 0.000512\n-5.928676 15.703989 -5.769860\nLa Sm Mn O\n28 4 32 80\ndirect\n0.295635 0.064366 0.112673 La\n0.297517 0.063995 0.610912 La\n0.297473 0.564709 0.611457 La\n0.797271 0.064817 0.611477 La\n0.797962 0.564777 0.111117 La\n0.797513 0.564484 0.611764 La\n0.185632 0.433976 0.387824 La\n0.185801 0.435928 0.889573 La\n0.184348 0.934947 0.386642 La\n0.186498 0.936663 0.888681 La\n0.685547 0.435520 0.388104 La\n0.685318 0.935013 0.388055 La\n0.685036 0.936191 0.888653 La\n0.046076 0.296992 0.111638 La\n0.047174 0.297523 0.611609 La\n0.047070 0.796640 0.611195 La\n0.547194 0.295918 0.111281 La\n0.547776 0.298395 0.613400 La\n0.545337 0.797610 0.112400 La\n0.547522 0.796044 0.611069 La\n0.435808 0.203130 0.388352 La\n0.438437 0.204213 0.888646 La\n0.434046 0.702177 0.386438 La\n0.435502 0.702066 0.888841 La\n0.933946 0.201605 0.386460 La\n0.933741 0.203535 0.888748 La\n0.935068 0.702983 0.387464 La\n0.935673 0.701971 0.889185 La\n0.292720 0.566114 0.110694 Sm\n0.795196 0.065106 0.110394 Sm\n0.684303 0.434793 0.890284 Sm\n0.046728 0.796249 0.111738 Sm\n0.000934 0.999048 0.001508 Mn\n0.001017 0.000140 0.499543 Mn\n0.000583 0.500868 0.000676 Mn\n0.000979 0.499621 0.499508 Mn\n0.501601 0.000079 0.000872 Mn\n0.500630 0.999797 0.499487 Mn\n0.501252 0.501447 0.001411 Mn\n0.500960 0.499795 0.499740 Mn\n0.251811 0.251774 0.001412 Mn\n0.250472 0.249355 0.499300 Mn\n0.250166 0.750691 0.001037 Mn\n0.250925 0.749748 0.499473 Mn\n0.750948 0.249725 0.000655 Mn\n0.750878 0.250040 0.500079 Mn\n0.752427 0.750894 0.001196 Mn\n0.750605 0.749773 0.499428 Mn\n0.102568 0.097238 0.247078 Mn\n0.108045 0.100918 0.750842 Mn\n0.107929 0.600151 0.248456 Mn\n0.107389 0.599389 0.750553 Mn\n0.608205 0.098883 0.249006 Mn\n0.607785 0.101033 0.750456 Mn\n0.603637 0.599009 0.247515 Mn\n0.608497 0.599468 0.752475 Mn\n0.356079 0.401066 0.247943 Mn\n0.359084 0.400554 0.750748 Mn\n0.353939 0.897775 0.248057 Mn\n0.357622 0.900766 0.750442 Mn\n0.856483 0.399072 0.248953 Mn\n0.855848 0.400343 0.751968 Mn\n0.857004 0.899572 0.246739 Mn\n0.857908 0.900676 0.750915 Mn\n0.108771 0.116088 0.472174 O\n0.108578 0.117504 0.973526 O\n0.108842 0.616783 0.472808 O\n0.109622 0.617865 0.975709 O\n0.609008 0.116051 0.472317 O\n0.609226 0.116329 0.973436 O\n0.609184 0.617158 0.473798 O\n0.610239 0.614915 0.971776 O\n0.138299 0.386773 0.029786 O\n0.136522 0.383545 0.526844 O\n0.133932 0.881292 0.031684 O\n0.135771 0.883157 0.525351 O\n0.633542 0.381541 0.024552 O\n0.635753 0.383124 0.526510 O\n0.639076 0.886024 0.029305 O\n0.636522 0.883944 0.526438 O\n0.358698 0.105952 0.472723 O\n0.360600 0.108400 0.974074 O\n0.359381 0.606604 0.473335 O\n0.359233 0.607414 0.973794 O\n0.859636 0.107259 0.473765 O\n0.858423 0.105040 0.975034 O\n0.859389 0.606778 0.473136 O\n0.854805 0.602078 0.969794 O\n0.384716 0.400325 0.031127 O\n0.385487 0.391641 0.524845 O\n0.384371 0.894303 0.026702 O\n0.386823 0.892858 0.526961 O\n0.884271 0.392932 0.025152 O\n0.886074 0.393204 0.526541 O\n0.888552 0.897231 0.033878 O\n0.885571 0.892190 0.524912 O\n0.110428 0.125532 0.142216 O\n0.105941 0.122608 0.641335 O\n0.112486 0.625813 0.141598 O\n0.105889 0.622588 0.641650 O\n0.614852 0.122889 0.142280 O\n0.605816 0.123218 0.641179 O\n0.613256 0.624462 0.141781 O\n0.606521 0.621114 0.642703 O\n0.463783 0.378060 0.357343 O\n0.472331 0.377967 0.858105 O\n0.461687 0.877219 0.357993 O\n0.464508 0.877234 0.859356 O\n0.964132 0.376835 0.358308 O\n0.969115 0.376704 0.859063 O\n0.964045 0.877645 0.356719 O\n0.965904 0.877746 0.860089 O\n0.359920 0.266766 0.142121 O\n0.357084 0.268947 0.641438 O\n0.360087 0.765446 0.141772 O\n0.356020 0.769149 0.641577 O\n0.855701 0.266409 0.140638 O\n0.854135 0.269932 0.642176 O\n0.867536 0.766254 0.142338 O\n0.856398 0.769213 0.641773 O\n0.211785 0.228009 0.356697 O\n0.218733 0.232248 0.859155 O\n0.214995 0.731481 0.358143 O\n0.213973 0.731743 0.859388 O\n0.714467 0.231170 0.358162 O\n0.715324 0.233425 0.859281 O\n0.711608 0.729865 0.357279 O\n0.716619 0.733702 0.859809 O\n0.425464 0.065181 0.250091 O\n0.424806 0.067826 0.750186 O\n0.417510 0.568253 0.244273 O\n0.424037 0.568057 0.750005 O\n0.917307 0.068144 0.244570 O\n0.924670 0.068061 0.750553 O\n0.925844 0.566205 0.249634 O\n0.923939 0.566500 0.750574 O\n0.174056 0.432774 0.249923 O\n0.175878 0.432677 0.750415 O\n0.167892 0.927809 0.244568 O\n0.174388 0.932938 0.750238 O\n0.673450 0.433197 0.249542 O\n0.673753 0.432215 0.756140 O\n0.675449 0.931986 0.250044 O\n0.674484 0.933326 0.749754 O\n",
"nsites": 144,
"nelements": 4,
"elements": [
"La",
"Sm",
"Mn",
"O"
],
"chemical_system": "La-Mn-O-Sm",
"density": 5.823822790859657,
"density_atomic": 0.06708075519974703,
"volume": 2146.6663511943148,
"volume_molar": 8.97744925808872,
"formula_full": "La28 Sm4 Mn32 O80",
"formula_reduced": "La7SmMn8O20",
"formula_anonymous": "AB7C8D20",
"energy": -1267.79200261,
"energy_per_atom": -8.804111129236112,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1159.45600261,
"band_gap": 0.0363999999999995,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 159.0160936,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:35.909000Z",
"spacegroup": 1
},
{
"id": "mp-721330",
"created_at": "2022-09-04T14:45:33.056227Z",
"structure_string": "Rb14 Na3 Al17 Si31 O96\n1.0\n-17.606754 0.000000 0.000000\n-8.646399 15.440049 0.000000\n-8.776025 5.176137 -14.678826\nRb Na Al Si O\n14 3 17 31 96\ndirect\n0.256932 0.256532 0.249923 Rb\n0.249852 0.734561 0.261036 Rb\n0.738147 0.254217 0.263381 Rb\n0.263722 0.265267 0.743281 Rb\n0.739775 0.738414 0.274937 Rb\n0.752261 0.253699 0.742276 Rb\n0.256625 0.753279 0.742971 Rb\n0.977324 0.413267 0.685009 Rb\n0.416742 0.979295 0.685386 Rb\n0.699680 0.407320 0.961987 Rb\n0.409473 0.702900 0.962896 Rb\n0.751867 0.753168 0.743468 Rb\n0.912052 0.738987 0.894292 Rb\n0.933835 0.946788 0.902698 Rb\n0.014524 0.477956 0.001811 Na\n0.527711 0.007365 0.974082 Na\n0.977553 0.976764 0.568973 Na\n0.850865 0.399559 0.219584 Al\n0.217421 0.400815 0.855079 Al\n0.401314 0.215996 0.854512 Al\n0.153917 0.969280 0.597712 Al\n0.970854 0.152991 0.597114 Al\n0.153552 0.965439 0.776629 Al\n0.966021 0.153649 0.776050 Al\n0.150373 0.602509 0.964207 Al\n0.601167 0.151390 0.964925 Al\n0.147369 0.782948 0.964153 Al\n0.782578 0.147907 0.963782 Al\n0.780389 0.965058 0.599509 Al\n0.967930 0.778212 0.598115 Al\n0.603254 0.961388 0.782040 Al\n0.962279 0.600752 0.781193 Al\n0.599389 0.778242 0.969619 Al\n0.777550 0.600065 0.969374 Al\n0.391685 0.210221 0.034761 Si\n0.212136 0.392167 0.034915 Si\n0.396232 0.034293 0.212854 Si\n0.033745 0.399473 0.210069 Si\n0.036523 0.216695 0.386856 Si\n0.214870 0.038241 0.387216 Si\n0.867296 0.205568 0.036113 Si\n0.204701 0.867765 0.037407 Si\n0.388433 0.863458 0.040742 Si\n0.860709 0.389649 0.038602 Si\n0.030032 0.857345 0.214200 Si\n0.856640 0.032044 0.214131 Si\n0.036097 0.859241 0.386909 Si\n0.860581 0.033349 0.388616 Si\n0.602267 0.787012 0.144782 Si\n0.780994 0.606026 0.147010 Si\n0.396364 0.855245 0.218530 Si\n0.214529 0.858556 0.392274 Si\n0.856598 0.212855 0.395466 Si\n0.603734 0.966681 0.144383 Si\n0.964676 0.605515 0.143787 Si\n0.033648 0.208966 0.865245 Si\n0.209245 0.033247 0.865221 Si\n0.783682 0.964223 0.144531 Si\n0.963151 0.784823 0.143636 Si\n0.030922 0.392573 0.864867 Si\n0.392694 0.031912 0.865162 Si\n0.146920 0.785433 0.599030 Si\n0.787067 0.141887 0.601885 Si\n0.144464 0.608458 0.781033 Si\n0.608511 0.141683 0.782282 Si\n0.224564 0.489544 0.998660 O\n0.605415 0.033696 0.042530 O\n0.031460 0.609147 0.040656 O\n0.307200 0.306098 0.045996 O\n0.368915 0.136980 0.141837 O\n0.140305 0.373744 0.142165 O\n0.031138 0.813756 0.041960 O\n0.811724 0.032255 0.042824 O\n0.499822 0.999678 0.217625 O\n0.999571 0.502665 0.216643 O\n0.221601 0.792823 0.000051 O\n0.792433 0.221083 0.998951 O\n0.039008 0.318994 0.308282 O\n0.318243 0.040604 0.310433 O\n0.141970 0.142832 0.354485 O\n0.995076 0.785345 0.216903 O\n0.784637 0.996385 0.216987 O\n0.223493 0.009073 0.482469 O\n0.839672 0.306550 0.041102 O\n0.303207 0.840685 0.049307 O\n0.133735 0.852801 0.141873 O\n0.852600 0.135225 0.141186 O\n0.480275 0.785255 0.006352 O\n0.787402 0.483584 0.996836 O\n0.039900 0.038733 0.604002 O\n0.043109 0.826585 0.310108 O\n0.827796 0.042503 0.310500 O\n0.843905 0.371176 0.142255 O\n0.368801 0.849862 0.146288 O\n0.597194 0.820465 0.045570 O\n0.814214 0.606754 0.044549 O\n0.047462 0.047308 0.802839 O\n0.499052 0.782533 0.222557 O\n0.772738 0.508918 0.224538 O\n0.395221 0.960125 0.183392 O\n0.964218 0.403877 0.172566 O\n0.681873 0.688773 0.173412 O\n0.856829 0.137685 0.364955 O\n0.143161 0.855419 0.359629 O\n0.823974 0.312770 0.323086 O\n0.318377 0.826812 0.317620 O\n0.856187 0.633045 0.153475 O\n0.626868 0.859416 0.156028 O\n0.788318 0.999611 0.484422 O\n0.006384 0.785169 0.482771 O\n0.231395 0.990971 0.792627 O\n0.186172 0.965011 0.381775 O\n0.964007 0.183397 0.386690 O\n0.140403 0.139785 0.849259 O\n0.035707 0.309386 0.843940 O\n0.310135 0.033685 0.844916 O\n0.217651 0.783676 0.492264 O\n0.782597 0.212180 0.497054 O\n0.955147 0.682545 0.178681 O\n0.680680 0.956044 0.180109 O\n0.855153 0.856707 0.155083 O\n0.485419 0.986382 0.794530 O\n0.044069 0.818931 0.597438 O\n0.821564 0.039497 0.599966 O\n0.011192 0.223603 0.482061 O\n0.134193 0.379121 0.847035 O\n0.374469 0.135794 0.847975 O\n0.686180 0.167227 0.679592 O\n0.172412 0.684132 0.676690 O\n0.162110 0.856065 0.617978 O\n0.857869 0.158101 0.620206 O\n0.318862 0.318408 0.825154 O\n0.040951 0.603904 0.814866 O\n0.602430 0.039161 0.818319 O\n0.222160 0.510108 0.779460 O\n0.510351 0.219497 0.776461 O\n0.960660 0.961467 0.186160 O\n0.203119 0.954438 0.669647 O\n0.955763 0.202431 0.668857 O\n0.141312 0.641179 0.854641 O\n0.635456 0.143633 0.857096 O\n0.169851 0.392283 0.972211 O\n0.395398 0.167851 0.970739 O\n0.969605 0.966835 0.372560 O\n0.488018 0.222639 0.004541 O\n0.146324 0.857738 0.856792 O\n0.858302 0.145564 0.856933 O\n0.670712 0.192267 0.966426 O\n0.191017 0.671161 0.967609 O\n0.991206 0.231334 0.792341 O\n0.860524 0.857439 0.626453 O\n0.669697 0.965014 0.671310 O\n0.965667 0.668487 0.670861 O\n0.983089 0.485149 0.795113 O\n0.973806 0.170324 0.973176 O\n0.170943 0.973400 0.973442 O\n0.855443 0.635771 0.862086 O\n0.630951 0.852306 0.860978 O\n0.663457 0.664586 0.979713 O\n0.968213 0.386884 0.973254 O\n0.386898 0.968379 0.974137 O\n",
"nsites": 161,
"nelements": 5,
"elements": [
"Rb",
"Na",
"Al",
"Si",
"O"
],
"chemical_system": "Al-Na-O-Rb-Si",
"density": 1.7189518694020718,
"density_atomic": 0.040346566579647705,
"volume": 3990.4262902314554,
"volume_molar": 14.926030318123253,
"formula_full": "Rb14 Na3 Al17 Si31 O96",
"formula_reduced": "Rb14Na3Al17Si31O96",
"formula_anonymous": "A3B14C17D31E96",
"energy": -1225.4423518,
"energy_per_atom": -7.611443178881988,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1159.4903518,
"band_gap": 2.0598,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0039047,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:04.289000Z",
"spacegroup": 1
},
{
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"elements": [
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"formula_full": "P12 H88 C12 N36 O44",
"formula_reduced": "P3H22C3N9O11",
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"updated_at": "2021-11-28T01:37:30.423000Z",
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},
{
"id": "mp-1205023",
"created_at": "2022-09-04T14:47:41.987723Z",
"structure_string": "Sr32 Mn16 Bi32 O104\n1.0\n0.000000 -5.532395 0.000000\n-22.224361 0.000000 0.000000\n0.000000 0.000000 -23.774908\nSr Mn Bi O\n32 16 32 104\ndirect\n0.754255 0.383276 0.681102 Sr\n0.254255 0.616724 0.318898 Sr\n0.254255 0.116724 0.181102 Sr\n0.754255 0.883276 0.818898 Sr\n0.247640 0.262656 0.667281 Sr\n0.747640 0.737344 0.332719 Sr\n0.747640 0.237344 0.167281 Sr\n0.247640 0.762656 0.832719 Sr\n0.747042 0.130926 0.648966 Sr\n0.247042 0.869074 0.351034 Sr\n0.247042 0.369074 0.148966 Sr\n0.747042 0.630926 0.851034 Sr\n0.244824 0.990156 0.646839 Sr\n0.744824 0.009844 0.353161 Sr\n0.744824 0.509844 0.146839 Sr\n0.244824 0.490156 0.853161 Sr\n0.749404 0.861505 0.666621 Sr\n0.249404 0.138495 0.333379 Sr\n0.249404 0.638495 0.166621 Sr\n0.749404 0.361505 0.833379 Sr\n0.253416 0.739042 0.680704 Sr\n0.753416 0.260958 0.319296 Sr\n0.753416 0.760958 0.180704 Sr\n0.253416 0.239042 0.819296 Sr\n0.751603 0.619296 0.691470 Sr\n0.251603 0.380704 0.308530 Sr\n0.251603 0.880704 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"elements": [
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"formula_full": "Sr32 Mn16 Bi32 O104",
"formula_reduced": "Sr4Mn2Bi4O13",
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},
{
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"created_at": "2022-09-04T14:45:27.946948Z",
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"updated_at": "2021-11-28T01:37:03.443000Z",
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},
{
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H\n0.411382 0.846478 0.332328 H\n0.588618 0.153522 0.667672 H\n0.108699 0.436113 0.437262 H\n0.891301 0.563887 0.562738 H\n0.943540 0.404761 0.391256 H\n0.056460 0.595239 0.608744 H\n0.927933 0.401219 0.458329 H\n0.072067 0.598781 0.541671 H\n0.710229 0.068814 0.427421 H\n0.289771 0.931186 0.572579 H\n0.690161 0.202757 0.420253 H\n0.309839 0.797243 0.579747 H\n0.708679 0.115870 0.364781 H\n0.291321 0.884130 0.635219 H\n0.143479 0.216655 0.495441 H\n0.856521 0.783345 0.504559 H\n0.982826 0.238102 0.518090 H\n0.017174 0.761898 0.481910 H\n0.969572 0.098752 0.490633 H\n0.030428 0.901248 0.509367 H\n0.336706 0.139292 0.419773 H\n0.663294 0.860708 0.580227 H\n0.203715 0.024213 0.444897 H\n0.796285 0.975787 0.555103 H\n0.295194 0.995323 0.390923 H\n0.704806 0.004677 0.609077 H\n0.815395 0.936257 0.340941 H\n0.184605 0.063743 0.659059 H\n0.929777 0.853520 0.354336 H\n0.070223 0.146480 0.645664 H\n0.885787 0.934496 0.406584 H\n0.114213 0.065504 0.593416 H\n0.255088 0.096488 0.288775 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C\n0.626926 0.577145 0.309440 C\n0.373074 0.422855 0.690560 C\n0.393830 0.727709 0.436486 C\n0.606170 0.272291 0.563514 C\n0.114823 0.655794 0.357669 C\n0.885177 0.344206 0.642331 C\n0.417694 0.761022 0.321550 C\n0.582306 0.238978 0.678450 C\n0.989600 0.380991 0.427001 C\n0.010400 0.619009 0.572999 C\n0.747003 0.144055 0.406571 C\n0.252997 0.855945 0.593429 C\n0.020482 0.190759 0.487469 C\n0.979518 0.809241 0.512531 C\n0.246069 0.055362 0.409075 C\n0.753931 0.944638 0.590925 C\n0.912954 0.934677 0.366271 C\n0.087046 0.065323 0.633729 C\n0.142793 0.036918 0.293428 C\n0.857207 0.963082 0.706572 C\n0.775388 0.113964 0.142418 N\n0.224612 0.886036 0.857582 N\n0.845422 0.445247 0.130568 N\n0.154578 0.554753 0.869432 N\n0.327661 0.524176 0.354610 N\n0.672339 0.475824 0.645390 N\n0.061369 0.191826 0.372875 N\n0.938631 0.808174 0.627125 N\n0.166821 0.292323 0.220754 Cl\n0.833179 0.707677 0.779246 Cl\n0.885544 0.368032 0.275655 Cl\n0.114456 0.631968 0.724345 Cl\n",
"nsites": 224,
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"elements": [
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},
{
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}