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{
"id": "mp-1197124",
"created_at": "2022-09-04T14:46:56.145535Z",
"structure_string": "Cs12 Rh36 C76 O76\n1.0\n-9.569174 0.000000 0.094776\n-0.014618 0.000000 -19.485700\n0.000000 -19.678246 0.000000\nCs Rh C O\n12 36 76 76\ndirect\n0.231265 0.953014 0.087721 Cs\n0.731265 0.453014 0.412279 Cs\n0.768735 0.046986 0.912279 Cs\n0.268735 0.546986 0.587721 Cs\n0.785679 0.815226 0.433022 Cs\n0.285679 0.315226 0.066978 Cs\n0.214321 0.184774 0.566978 Cs\n0.714321 0.684774 0.933022 Cs\n0.733690 0.107460 0.668899 Cs\n0.233690 0.607460 0.831101 Cs\n0.266310 0.892540 0.331101 Cs\n0.766310 0.392540 0.168899 Cs\n0.734707 0.073484 0.414306 Rh\n0.234707 0.573484 0.085694 Rh\n0.265293 0.926516 0.585694 Rh\n0.765293 0.426516 0.914306 Rh\n0.879070 0.199174 0.381417 Rh\n0.379070 0.699174 0.118583 Rh\n0.120930 0.800826 0.618583 Rh\n0.620930 0.300826 0.881417 Rh\n0.583929 0.186009 0.355670 Rh\n0.083929 0.686009 0.144330 Rh\n0.416071 0.813991 0.644330 Rh\n0.916071 0.313991 0.855670 Rh\n0.772575 0.191252 0.249689 Rh\n0.272575 0.691252 0.250311 Rh\n0.227425 0.808748 0.750311 Rh\n0.727425 0.308748 0.749689 Rh\n0.922613 0.083203 0.304084 Rh\n0.422613 0.583203 0.195916 Rh\n0.077387 0.916797 0.695916 Rh\n0.577387 0.416797 0.804084 Rh\n0.638117 0.069040 0.279255 Rh\n0.138117 0.569040 0.220745 Rh\n0.361883 0.930960 0.720745 Rh\n0.861883 0.430960 0.779255 Rh\n0.823349 0.995678 0.199732 Rh\n0.323349 0.495678 0.300268 Rh\n0.176651 0.004322 0.800268 Rh\n0.676651 0.504322 0.699732 Rh\n0.969587 0.123454 0.169969 Rh\n0.469587 0.623454 0.330031 Rh\n0.030413 0.876546 0.830031 Rh\n0.530413 0.376546 0.669969 Rh\n0.683582 0.107920 0.143419 Rh\n0.183582 0.607920 0.356581 Rh\n0.316418 0.892080 0.856581 Rh\n0.816418 0.392080 0.643419 Rh\n0.718351 0.019628 0.493693 C\n0.218351 0.519628 0.006307 C\n0.281649 0.980372 0.506307 C\n0.781649 0.480372 0.993693 C\n0.961568 0.281004 0.412248 C\n0.461568 0.781004 0.087752 C\n0.038432 0.718996 0.587752 C\n0.538432 0.218996 0.912248 C\n0.453985 0.253473 0.380276 C\n0.953985 0.753473 0.119724 C\n0.546015 0.746527 0.619724 C\n0.046015 0.246527 0.880276 C\n0.842533 0.973355 0.107412 C\n0.342533 0.473355 0.392588 C\n0.157467 0.026645 0.892588 C\n0.657467 0.526645 0.607412 C\n0.842163 0.908507 0.240600 C\n0.342163 0.408507 0.259400 C\n0.157837 0.091493 0.759400 C\n0.657837 0.591493 0.740600 C\n0.140994 0.136484 0.126133 C\n0.640994 0.636484 0.373867 C\n0.859006 0.863516 0.873867 C\n0.359006 0.363516 0.626133 C\n0.554035 0.083400 0.076340 C\n0.054035 0.583400 0.423660 C\n0.445965 0.916600 0.923660 C\n0.945965 0.416600 0.576340 C\n0.852524 0.152159 0.469282 C\n0.352524 0.652159 0.030718 C\n0.147476 0.847841 0.530718 C\n0.647476 0.347841 0.969282 C\n0.562817 0.137775 0.444823 C\n0.062817 0.637775 0.055177 C\n0.437183 0.862225 0.555177 C\n0.937183 0.362225 0.944823 C\n0.915399 0.015009 0.376147 C\n0.415399 0.515009 0.123853 C\n0.084601 0.984991 0.623853 C\n0.584601 0.484991 0.876147 C\n0.614356 0.002826 0.353910 C\n0.114356 0.502826 0.146090 C\n0.385644 0.997174 0.646090 C\n0.885644 0.497174 0.853910 C\n0.057091 0.144521 0.360690 C\n0.557091 0.644521 0.139310 C\n0.942909 0.855479 0.639310 C\n0.442909 0.355479 0.860690 C\n0.462302 0.128638 0.287196 C\n0.962302 0.628638 0.212804 C\n0.537698 0.871362 0.712804 C\n0.037698 0.371362 0.787196 C\n0.945949 0.222862 0.198821 C\n0.445949 0.722862 0.301179 C\n0.054051 0.777138 0.801179 C\n0.554051 0.277138 0.698821 C\n0.632608 0.203419 0.168169 C\n0.132608 0.703419 0.331830 C\n0.367392 0.796581 0.831831 C\n0.867392 0.296581 0.668169 C\n0.849415 0.134081 0.084642 C\n0.349415 0.634081 0.415358 C\n0.150585 0.865919 0.915358 C\n0.650585 0.365919 0.584642 C\n0.725531 0.265924 0.314414 C\n0.225531 0.765924 0.185586 C\n0.274469 0.734076 0.685586 C\n0.774469 0.234076 0.814414 C\n0.046599 0.037210 0.237763 C\n0.546599 0.537210 0.262237 C\n0.953401 0.962790 0.762237 C\n0.453401 0.462790 0.737763 C\n0.585374 0.004039 0.207273 C\n0.085374 0.504039 0.292727 C\n0.414626 0.995961 0.792727 C\n0.914626 0.495961 0.707273 C\n0.707750 0.987692 0.543461 O\n0.207750 0.487692 0.956539 O\n0.292250 0.012308 0.456539 O\n0.792250 0.512308 0.043461 O\n0.015460 0.332154 0.429590 O\n0.515460 0.832154 0.070410 O\n0.984540 0.667846 0.570410 O\n0.484540 0.167846 0.929590 O\n0.372992 0.293928 0.398023 O\n0.872992 0.793928 0.101977 O\n0.627008 0.706072 0.601977 O\n0.127008 0.206072 0.898023 O\n0.857692 0.957038 0.050525 O\n0.357692 0.457038 0.449475 O\n0.142308 0.042962 0.949475 O\n0.642308 0.542962 0.550525 O\n0.850949 0.854507 0.265630 O\n0.350949 0.354507 0.234370 O\n0.149051 0.145493 0.734370 O\n0.649051 0.645493 0.765630 O\n0.243517 0.151417 0.096762 O\n0.743517 0.651417 0.403238 O\n0.756483 0.848583 0.903238 O\n0.256483 0.348583 0.596762 O\n0.472328 0.063683 0.036307 O\n0.972328 0.563683 0.463693 O\n0.527672 0.936317 0.963693 O\n0.027672 0.436317 0.536307 O\n0.881692 0.157973 0.528044 O\n0.381692 0.657973 0.971956 O\n0.118308 0.842027 0.471956 O\n0.618308 0.342027 0.028044 O\n0.500015 0.141582 0.496971 O\n0.000015 0.641582 0.003029 O\n0.499985 0.858418 0.503029 O\n0.999985 0.358418 0.996971 O\n0.965137 0.962637 0.395471 O\n0.465137 0.462637 0.104529 O\n0.034863 0.037363 0.604529 O\n0.534863 0.537363 0.895471 O\n0.569492 0.946513 0.364669 O\n0.069492 0.446513 0.135331 O\n0.430508 0.053487 0.635331 O\n0.930508 0.553487 0.864669 O\n0.172772 0.144220 0.381799 O\n0.672772 0.644220 0.118201 O\n0.827228 0.855780 0.618201 O\n0.327228 0.355780 0.881799 O\n0.352649 0.134478 0.260870 O\n0.852649 0.634478 0.239130 O\n0.647351 0.865522 0.739130 O\n0.147351 0.365522 0.760870 O\n0.004264 0.276332 0.188397 O\n0.504264 0.776332 0.311603 O\n0.995736 0.723668 0.811603 O\n0.495736 0.223668 0.688397 O\n0.561798 0.250573 0.151832 O\n0.061798 0.750573 0.348168 O\n0.438202 0.749427 0.848168 O\n0.938202 0.249427 0.651832 O\n0.868163 0.148000 0.026115 O\n0.368163 0.648000 0.473885 O\n0.131837 0.852000 0.973885 O\n0.631837 0.352000 0.526115 O\n0.715384 0.327613 0.314243 O\n0.215384 0.827613 0.185757 O\n0.284616 0.672387 0.685757 O\n0.784616 0.172387 0.814243 O\n0.152515 0.004640 0.234410 O\n0.652515 0.504640 0.265590 O\n0.847485 0.995360 0.765590 O\n0.347485 0.495360 0.734410 O\n0.497570 0.965035 0.187527 O\n0.997570 0.465035 0.312473 O\n0.502430 0.034965 0.812473 O\n0.002430 0.534965 0.687527 O\n",
"nsites": 200,
"nelements": 4,
"elements": [
"Cs",
"Rh",
"C",
"O"
],
"chemical_system": "C-Cs-O-Rh",
"density": 3.3616649325151675,
"density_atomic": 0.0545067038341178,
"volume": 3669.273427515763,
"volume_molar": 11.04844053371379,
"formula_full": "Cs12 Rh36 C76 O76",
"formula_reduced": "Cs3Rh9(CO)19",
"formula_anonymous": "A3B9C19D19",
"energy": -1549.45345449,
"energy_per_atom": -7.74726727245,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1497.24145449,
"band_gap": 1.2189,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 5.4e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:47.124000Z",
"spacegroup": 14
},
{
"id": "mp-686442",
"created_at": "2022-09-04T14:42:53.986759Z",
"structure_string": "Ba40 Y20 Cu2 Ru18 O120\n1.0\n5.169951 0.000057 2.984840\n3.439307 9.783516 5.982559\n-0.065190 0.032774 59.809726\nBa Y Cu Ru O\n40 20 2 18 120\ndirect\n0.252310 0.125436 0.024452 Ba\n0.249957 0.124772 0.125055 Ba\n0.256082 0.629170 0.022948 Ba\n0.250101 0.125156 0.224948 Ba\n0.250399 0.625179 0.124884 Ba\n0.750389 0.376380 0.074645 Ba\n0.750152 0.374945 0.174981 Ba\n0.249993 0.125134 0.324975 Ba\n0.250048 0.625077 0.224974 Ba\n0.751772 0.874438 0.074757 Ba\n0.249966 0.125056 0.424996 Ba\n0.250069 0.625044 0.324978 Ba\n0.750072 0.374964 0.274993 Ba\n0.750019 0.874881 0.175020 Ba\n0.750049 0.374885 0.375014 Ba\n0.249877 0.125059 0.525014 Ba\n0.249975 0.625010 0.425003 Ba\n0.750067 0.875007 0.274986 Ba\n0.249470 0.123640 0.625378 Ba\n0.749975 0.874975 0.375011 Ba\n0.749921 0.374863 0.475042 Ba\n0.250007 0.625123 0.524975 Ba\n0.248230 0.625468 0.625261 Ba\n0.749975 0.874943 0.475016 Ba\n0.749970 0.375193 0.574967 Ba\n0.254029 0.115897 0.726015 Ba\n0.249333 0.125231 0.825088 Ba\n0.747749 0.374487 0.675552 Ba\n0.749574 0.874810 0.575123 Ba\n0.238908 0.629488 0.726320 Ba\n0.256089 0.117304 0.925321 Ba\n0.743677 0.870835 0.677096 Ba\n0.255487 0.627521 0.823399 Ba\n0.743765 0.382864 0.774674 Ba\n0.240693 0.630359 0.925790 Ba\n0.750658 0.374770 0.874914 Ba\n0.759537 0.869511 0.774190 Ba\n0.746116 0.383927 0.973992 Ba\n0.744641 0.872521 0.876569 Ba\n0.760797 0.870613 0.973719 Ba\n0.005406 0.998520 0.999215 Y\n0.000920 0.000568 0.099703 Y\n0.000645 0.504580 0.998956 Y\n0.000130 0.000158 0.199942 Y\n0.001590 0.500449 0.099592 Y\n0.000050 0.000011 0.299987 Y\n0.000389 0.500039 0.199914 Y\n0.000040 0.999994 0.399993 Y\n0.000024 0.500049 0.299986 Y\n0.000010 0.500031 0.399991 Y\n0.999665 -0.000005 0.500068 Y\n0.998344 0.999551 0.600421 Y\n0.999930 0.499879 0.500039 Y\n0.004147 0.997671 0.799636 Y\n0.994484 0.501479 0.700808 Y\n0.999303 0.995308 0.701078 Y\n0.999074 0.499363 0.600313 Y\n0.000086 0.995801 0.900823 Y\n0.999871 0.504329 0.799160 Y\n0.995945 0.502247 0.900361 Y\n0.499844 0.750036 0.750022 Cu\n0.500122 0.749951 0.949990 Cu\n0.501220 0.250599 0.049646 Ru\n0.500339 0.750307 0.049874 Ru\n0.500329 0.250014 0.149933 Ru\n0.499961 0.250021 0.250005 Ru\n0.500026 0.749965 0.150007 Ru\n0.500026 0.250025 0.349984 Ru\n0.500006 0.749976 0.250002 Ru\n0.500203 0.249993 0.449962 Ru\n0.500027 0.750025 0.349984 Ru\n0.500150 0.750036 0.449966 Ru\n0.499767 0.250034 0.550039 Ru\n0.500032 0.750121 0.549963 Ru\n0.498906 0.249477 0.650330 Ru\n0.500074 0.249762 0.750031 Ru\n0.499670 0.749749 0.650119 Ru\n0.499857 0.249943 0.850034 Ru\n0.499797 0.250117 0.950017 Ru\n0.499872 0.749927 0.850035 Ru\n0.265092 0.132453 0.073615 O\n0.263341 0.366179 0.026854 O\n0.733825 0.132112 0.026813 O\n0.265819 0.366078 0.073620 O\n0.733857 0.132454 0.073615 O\n0.735764 0.366181 0.026854 O\n0.264762 0.632533 0.073735 O\n0.262728 0.867549 0.027045 O\n0.264926 0.132596 0.173508 O\n0.264875 0.367181 0.126558 O\n0.732682 0.631745 0.027115 O\n0.734610 0.132460 0.126585 O\n0.264388 0.867116 0.073700 O\n0.265294 0.367080 0.173526 O\n0.734802 0.132590 0.173509 O\n0.735185 0.367176 0.126559 O\n0.732827 0.632534 0.073735 O\n0.731720 0.867549 0.027045 O\n0.264552 0.867302 0.126633 O\n0.264862 0.367331 0.226560 O\n0.264778 0.632612 0.173541 O\n0.264864 0.132591 0.273505 O\n0.734672 0.132531 0.226559 O\n0.734562 0.632366 0.126614 O\n0.264975 0.867302 0.173545 O\n0.265088 0.367350 0.273513 O\n0.734511 0.867298 0.126635 O\n0.734903 0.132587 0.273506 O\n0.734870 0.367326 0.226561 O\n0.734596 0.632606 0.173542 O\n0.264900 0.132592 0.373480 O\n0.264934 0.367399 0.326521 O\n0.264839 0.632605 0.273507 O\n0.264828 0.867326 0.226559 O\n0.734838 0.132577 0.326517 O\n0.734681 0.632549 0.226553 O\n0.265127 0.367452 0.373484 O\n0.265102 0.867338 0.273512 O\n0.735109 0.132590 0.373480 O\n0.734931 0.867322 0.226560 O\n0.735056 0.367394 0.326522 O\n0.734878 0.632602 0.273508 O\n0.265061 0.132638 0.473444 O\n0.264890 0.632608 0.373480 O\n0.264965 0.867382 0.326521 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O\n0.268071 0.632354 0.672975 O\n0.266996 0.867552 0.626246 O\n0.265215 0.133898 0.773420 O\n0.268403 0.366192 0.726401 O\n0.267108 0.868363 0.672905 O\n0.735795 0.632798 0.626281 O\n0.266444 0.365878 0.773536 O\n0.734108 0.134353 0.726307 O\n0.737478 0.632349 0.672976 O\n0.735444 0.867550 0.626246 O\n0.732785 0.133894 0.773421 O\n0.735200 0.366188 0.726402 O\n0.264113 0.133410 0.873324 O\n0.264082 0.630925 0.773797 O\n0.264148 0.366606 0.826674 O\n0.264989 0.869141 0.726102 O\n0.266386 0.366776 0.873368 O\n0.733641 0.133213 0.826629 O\n0.739170 0.630790 0.726009 O\n0.260500 0.869913 0.773918 O\n0.735822 0.133407 0.873325 O\n0.735901 0.366604 0.826674 O\n0.736103 0.630922 0.773797 O\n0.735718 0.869137 0.726101 O\n0.265053 0.133944 0.973573 O\n0.267725 0.632709 0.873225 O\n0.267366 0.366028 0.926594 O\n0.265300 0.867340 0.826767 O\n0.266135 0.365523 0.973668 O\n0.733743 0.632176 0.826816 O\n0.266327 0.867783 0.873178 O\n0.733407 0.134197 0.926479 O\n0.731332 0.133942 0.973573 O\n0.734626 0.366029 0.926595 O\n0.734602 0.632707 0.873226 O\n0.732352 0.867336 0.826767 O\n0.265066 0.631248 0.973822 O\n0.264619 0.868706 0.926280 O\n0.261480 0.868890 0.973926 O\n0.738890 0.630382 0.926145 O\n0.734221 0.631246 0.973822 O\n0.735166 0.868706 0.926279 O\n",
"nsites": 200,
"nelements": 5,
"elements": [
"Ba",
"Y",
"Cu",
"Ru",
"O"
],
"chemical_system": "Ba-Cu-O-Ru-Y",
"density": 6.110944932240432,
"density_atomic": 0.0660849321103481,
"volume": 3026.4084960553723,
"volume_molar": 9.11272898025268,
"formula_full": "Ba40 Y20 Cu2 Ru18 O120",
"formula_reduced": "Ba20Y10Cu(Ru3O20)3",
"formula_anonymous": "AB9C10D20E60",
"energy": -1534.31128554,
"energy_per_atom": -7.6715564277,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -1451.87128554,
"band_gap": 0.0449999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 49.8845249,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:53.825000Z",
"spacegroup": 10
},
{
"id": "mp-704417",
"created_at": "2022-09-04T14:48:29.646770Z",
"structure_string": "Rb28 U32 V8 Cl4 O128\n1.0\n11.914070 0.000000 0.000000\n0.000000 14.446478 0.000000\n0.000000 0.000000 21.602993\nRb U V Cl O\n28 32 8 4 128\ndirect\n0.921674 0.523337 0.353399 Rb\n0.755905 0.980463 0.976065 Rb\n0.578326 0.023337 0.353399 Rb\n0.045432 0.971884 0.846540 Rb\n0.045432 0.971884 0.653460 Rb\n0.244095 0.019537 0.476065 Rb\n0.755905 0.980463 0.523935 Rb\n0.954568 0.028116 0.346540 Rb\n0.744095 0.480463 0.523935 Rb\n0.954568 0.028116 0.153460 Rb\n0.578326 0.023337 0.146601 Rb\n0.454568 0.471884 0.846540 Rb\n0.255905 0.519537 0.476065 Rb\n0.421674 0.976663 0.853399 Rb\n0.078326 0.476663 0.646601 Rb\n0.764475 0.368803 0.750000 Rb\n0.545432 0.528116 0.346540 Rb\n0.235525 0.631197 0.250000 Rb\n0.921674 0.523337 0.146601 Rb\n0.735525 0.868803 0.750000 Rb\n0.244095 0.019537 0.023935 Rb\n0.078326 0.476663 0.853399 Rb\n0.421674 0.976663 0.646601 Rb\n0.264475 0.131197 0.250000 Rb\n0.454568 0.471884 0.653460 Rb\n0.255905 0.519537 0.023935 Rb\n0.545432 0.528116 0.153460 Rb\n0.744095 0.480463 0.976065 Rb\n0.481107 0.222429 0.750000 U\n0.542574 0.728620 0.575799 U\n0.451660 0.730319 0.750000 U\n0.930197 0.721133 0.576471 U\n0.457426 0.271380 0.424201 U\n0.548340 0.269681 0.250000 U\n0.042574 0.771380 0.424201 U\n0.957426 0.228620 0.924201 U\n0.957426 0.228620 0.575799 U\n0.018893 0.722429 0.750000 U\n0.736044 0.748925 0.405874 U\n0.930197 0.721133 0.923529 U\n0.736044 0.748925 0.094126 U\n0.763956 0.248925 0.094126 U\n0.763956 0.248925 0.405874 U\n0.981107 0.277571 0.250000 U\n0.542574 0.728620 0.924201 U\n0.518893 0.777571 0.250000 U\n0.430197 0.778867 0.423529 U\n0.042574 0.771380 0.075799 U\n0.263956 0.251075 0.594126 U\n0.951660 0.769681 0.250000 U\n0.569803 0.221133 0.576471 U\n0.236044 0.751075 0.905874 U\n0.048340 0.230319 0.750000 U\n0.069803 0.278867 0.076471 U\n0.430197 0.778867 0.076471 U\n0.236044 0.751075 0.594126 U\n0.569803 0.221133 0.923529 U\n0.069803 0.278867 0.423529 U\n0.263956 0.251075 0.905874 U\n0.457426 0.271380 0.075799 U\n0.766832 0.133070 0.662059 V\n0.233168 0.866930 0.337941 V\n0.766832 0.133070 0.837941 V\n0.233168 0.866930 0.162059 V\n0.733168 0.633070 0.837941 V\n0.266832 0.366930 0.337941 V\n0.733168 0.633070 0.662059 V\n0.266832 0.366930 0.162059 V\n0.733832 0.680260 0.250000 Cl\n0.233832 0.819740 0.750000 Cl\n0.766168 0.180260 0.250000 Cl\n0.266168 0.319740 0.750000 Cl\n0.391367 0.309994 0.185551 O\n0.413926 0.150436 0.089729 O\n0.760577 0.377052 0.408473 O\n0.764767 0.167153 0.916604 O\n0.260577 0.122948 0.908473 O\n0.225141 0.981410 0.330890 O\n0.108633 0.809994 0.314449 O\n0.380588 0.762187 0.524983 O\n0.225141 0.981410 0.169110 O\n0.608981 0.343075 0.590317 O\n0.862388 0.682339 0.685761 O\n0.264767 0.332847 0.416604 O\n0.119412 0.262187 0.975017 O\n0.091641 0.754831 0.525305 O\n0.928334 0.262596 0.149925 O\n0.108981 0.156925 0.409683 O\n0.091641 0.754831 0.974695 O\n0.774859 0.018590 0.669110 O\n0.000251 0.647822 0.250000 O\n0.468971 0.656088 0.250000 O\n0.511155 0.604518 0.935308 O\n0.541373 0.096403 0.933858 O\n0.362388 0.817661 0.185761 O\n0.391019 0.656925 0.409683 O\n0.571666 0.762596 0.149925 O\n0.927697 0.397383 0.250000 O\n0.071666 0.737404 0.850075 O\n0.908359 0.245169 0.474695 O\n0.913926 0.349564 0.910271 O\n0.011155 0.895482 0.064692 O\n0.586074 0.849564 0.910271 O\n0.400832 0.746035 0.850430 O\n0.274859 0.481410 0.330890 O\n0.488845 0.395482 0.064692 O\n0.880588 0.737813 0.024983 O\n0.274859 0.481410 0.169110 O\n0.913926 0.349564 0.589729 O\n0.071666 0.737404 0.649925 O\n0.362388 0.817661 0.314239 O\n0.499749 0.147822 0.250000 O\n0.541373 0.096403 0.566142 O\n0.391019 0.656925 0.090317 O\n0.488845 0.395482 0.435308 O\n0.768578 0.120047 0.403324 O\n0.511155 0.604518 0.564692 O\n0.086074 0.650436 0.089729 O\n0.774859 0.018590 0.830890 O\n0.958627 0.596403 0.933858 O\n0.231422 0.879953 0.596676 O\n0.041373 0.403597 0.066142 O\n0.928334 0.262596 0.350075 O\n0.119412 0.262187 0.524983 O\n0.011155 0.895482 0.435308 O\n0.908359 0.245169 0.025305 O\n0.862388 0.682339 0.814239 O\n0.264767 0.332847 0.083396 O\n0.097648 0.109205 0.750000 O\n0.608981 0.343075 0.909683 O\n0.731422 0.620047 0.403324 O\n0.731422 0.620047 0.096676 O\n0.968971 0.843912 0.750000 O\n0.260577 0.122948 0.591527 O\n0.402352 0.609205 0.750000 O\n0.764767 0.167153 0.583396 O\n0.902352 0.890795 0.250000 O\n0.108981 0.156925 0.090317 O\n0.891019 0.843075 0.909683 O\n0.619412 0.237813 0.475017 O\n0.760577 0.377052 0.091527 O\n0.739423 0.877052 0.091527 O\n0.571666 0.762596 0.350075 O\n0.988845 0.104518 0.564692 O\n0.239423 0.622948 0.591527 O\n0.637612 0.182339 0.685761 O\n0.268578 0.379953 0.903324 O\n0.608633 0.690006 0.814449 O\n0.988845 0.104518 0.935308 O\n0.586074 0.849564 0.589729 O\n0.235233 0.832847 0.416604 O\n0.231422 0.879953 0.903324 O\n0.458627 0.903597 0.433858 O\n0.458627 0.903597 0.066142 O\n0.072303 0.602617 0.750000 O\n0.086074 0.650436 0.410271 O\n0.428334 0.237404 0.850075 O\n0.608633 0.690006 0.685551 O\n0.619412 0.237813 0.024983 O\n0.599168 0.253965 0.149570 O\n0.427697 0.102617 0.750000 O\n0.891367 0.190006 0.685551 O\n0.137612 0.317661 0.185761 O\n0.880588 0.737813 0.475017 O\n0.413926 0.150436 0.410271 O\n0.099168 0.246035 0.649570 O\n0.591641 0.745169 0.474695 O\n0.391367 0.309994 0.314449 O\n0.235233 0.832847 0.083396 O\n0.768578 0.120047 0.096676 O\n0.725141 0.518590 0.669110 O\n0.725141 0.518590 0.830890 O\n0.591641 0.745169 0.025305 O\n0.400832 0.746035 0.649570 O\n0.597648 0.390795 0.250000 O\n0.099168 0.246035 0.850430 O\n0.137612 0.317661 0.314239 O\n0.408359 0.254831 0.525305 O\n0.031029 0.156088 0.250000 O\n0.500251 0.852178 0.750000 O\n0.891367 0.190006 0.814449 O\n0.108633 0.809994 0.185551 O\n0.428334 0.237404 0.649925 O\n0.900832 0.753965 0.350430 O\n0.599168 0.253965 0.350430 O\n0.041373 0.403597 0.433858 O\n0.900832 0.753965 0.149570 O\n0.408359 0.254831 0.974695 O\n0.739423 0.877052 0.408473 O\n0.572303 0.897383 0.250000 O\n0.531029 0.343912 0.750000 O\n0.637612 0.182339 0.814239 O\n0.958627 0.596403 0.566142 O\n0.239423 0.622948 0.908473 O\n0.268578 0.379953 0.596676 O\n0.999749 0.352178 0.750000 O\n0.735233 0.667153 0.916604 O\n0.380588 0.762187 0.975017 O\n0.891019 0.843075 0.590317 O\n0.735233 0.667153 0.583396 O\n",
"nsites": 200,
"nelements": 5,
"elements": [
"Rb",
"U",
"V",
"Cl",
"O"
],
"chemical_system": "Cl-O-Rb-U-V",
"density": 5.630342473323493,
"density_atomic": 0.05378905851562383,
"volume": 3718.228307377922,
"volume_molar": 11.195847122423197,
"formula_full": "Rb28 U32 V8 Cl4 O128",
"formula_reduced": "Rb7U8V2ClO32",
"formula_anonymous": "AB2C7D8E32",
"energy": -1740.9348748999998,
"energy_per_atom": -8.7046743745,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1636.9428749,
"band_gap": 1.5465000000000002,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.001427,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:48.356000Z",
"spacegroup": 62
},
{
"id": "mp-704327",
"created_at": "2022-09-04T14:39:19.652818Z",
"structure_string": "Mn56 Pb24 O120\n1.0\n0.000000 0.000000 10.279888\n13.935337 0.000000 0.000000\n0.000000 17.764796 0.000000\nMn Pb O\n56 24 120\ndirect\n0.244008 0.496662 0.083047 Mn\n0.255992 0.996662 0.416953 Mn\n0.755992 0.503338 0.583047 Mn\n0.744008 0.003338 0.916953 Mn\n0.755992 0.503338 0.916953 Mn\n0.744008 0.003338 0.583047 Mn\n0.244008 0.496662 0.416953 Mn\n0.255992 0.996662 0.083047 Mn\n0.508096 0.991417 0.333778 Mn\n0.991904 0.491417 0.166222 Mn\n0.491904 0.008583 0.833778 Mn\n0.008096 0.508583 0.666222 Mn\n0.491904 0.008583 0.666222 Mn\n0.008096 0.508583 0.833778 Mn\n0.508096 0.991417 0.166222 Mn\n0.991904 0.491417 0.333778 Mn\n0.493824 0.493198 0.167198 Mn\n0.006176 0.993198 0.332802 Mn\n0.506176 0.506802 0.667198 Mn\n0.993824 0.006802 0.832802 Mn\n0.506176 0.506802 0.832802 Mn\n0.993824 0.006802 0.667198 Mn\n0.493824 0.493198 0.332802 Mn\n0.006176 0.993198 0.167198 Mn\n0.747611 0.143063 0.417194 Mn\n0.752389 0.643063 0.082806 Mn\n0.252389 0.856937 0.917194 Mn\n0.247611 0.356937 0.582806 Mn\n0.252389 0.856937 0.582806 Mn\n0.247611 0.356937 0.917194 Mn\n0.747611 0.143063 0.082806 Mn\n0.752389 0.643063 0.417194 Mn\n0.744263 0.350486 0.082369 Mn\n0.755737 0.850486 0.417631 Mn\n0.255737 0.649514 0.582369 Mn\n0.244263 0.149514 0.917631 Mn\n0.255737 0.649514 0.917631 Mn\n0.244263 0.149514 0.582369 Mn\n0.744263 0.350486 0.417631 Mn\n0.755737 0.850486 0.082369 Mn\n0.740265 0.490571 0.250000 Mn\n0.759735 0.990571 0.250000 Mn\n0.259735 0.509429 0.750000 Mn\n0.240265 0.009429 0.750000 Mn\n0.500000 0.500000 -0.000000 Mn\n-0.000000 -0.000000 0.500000 Mn\n0.500000 0.500000 0.500000 Mn\n-0.000000 -0.000000 -0.000000 Mn\n-0.000000 0.500000 -0.000000 Mn\n0.500000 -0.000000 0.500000 Mn\n-0.000000 0.500000 0.500000 Mn\n0.500000 -0.000000 -0.000000 Mn\n0.243696 0.491782 0.250000 Mn\n0.256304 0.991782 0.250000 Mn\n0.756304 0.508218 0.750000 Mn\n0.743696 0.008218 0.750000 Mn\n0.644344 0.739517 0.250000 Pb\n0.855656 0.239517 0.250000 Pb\n0.355656 0.260483 0.750000 Pb\n0.144344 0.760483 0.750000 Pb\n0.059276 0.752126 0.055384 Pb\n0.440724 0.252126 0.444616 Pb\n0.940724 0.247874 0.555384 Pb\n0.559276 0.747874 0.944616 Pb\n0.940724 0.247874 0.944616 Pb\n0.559276 0.747874 0.555384 Pb\n0.059276 0.752126 0.444616 Pb\n0.440724 0.252126 0.055384 Pb\n0.984754 0.732578 0.250000 Pb\n0.515246 0.232578 0.250000 Pb\n0.015246 0.267422 0.750000 Pb\n0.484754 0.767422 0.750000 Pb\n0.391058 0.742606 0.115741 Pb\n0.108942 0.242606 0.384259 Pb\n0.608942 0.257394 0.615741 Pb\n0.891058 0.757394 0.884259 Pb\n0.608942 0.257394 0.884259 Pb\n0.891058 0.757394 0.615741 Pb\n0.391058 0.742606 0.384259 Pb\n0.108942 0.242606 0.115741 Pb\n0.827431 0.079882 0.506139 O\n0.672569 0.579882 0.993861 O\n0.172569 0.920118 0.006139 O\n0.327431 0.420118 0.493861 O\n0.172569 0.920118 0.493861 O\n0.327431 0.420118 0.006139 O\n0.827431 0.079882 0.993861 O\n0.672569 0.579882 0.506139 O\n0.841498 0.423249 0.990184 O\n0.658502 0.923249 0.509816 O\n0.158502 0.576751 0.490184 O\n0.341498 0.076751 0.009816 O\n0.158502 0.576751 0.009816 O\n0.341498 0.076751 0.490184 O\n0.841498 0.423249 0.509816 O\n0.658502 0.923249 0.990184 O\n0.579217 0.072982 0.415614 O\n0.920783 0.572982 0.084386 O\n0.420783 0.927018 0.915614 O\n0.079217 0.427018 0.584386 O\n0.420783 0.927018 0.584386 O\n0.079217 0.427018 0.915614 O\n0.579217 0.072982 0.084386 O\n0.920783 0.572982 0.415614 O\n0.565700 0.419970 0.083723 O\n0.934300 0.919970 0.416277 O\n0.434300 0.580030 0.583723 O\n0.065700 0.080030 0.916277 O\n0.434300 0.580030 0.916277 O\n0.065700 0.080030 0.583723 O\n0.565700 0.419970 0.416277 O\n0.934300 0.919970 0.083723 O\n0.850145 0.068124 0.327712 O\n0.649855 0.568124 0.172288 O\n0.149855 0.931876 0.827712 O\n0.350145 0.431876 0.672288 O\n0.149855 0.931876 0.672288 O\n0.350145 0.431876 0.827712 O\n0.850145 0.068124 0.172288 O\n0.649855 0.568124 0.327712 O\n0.833141 0.413569 0.170002 O\n0.666859 0.913569 0.329998 O\n0.166859 0.586431 0.670002 O\n0.333141 0.086431 0.829998 O\n0.166859 0.586431 0.829998 O\n0.333141 0.086431 0.670002 O\n0.833141 0.413569 0.329998 O\n0.666859 0.913569 0.170002 O\n0.846199 0.757043 0.009780 O\n0.653801 0.257043 0.490220 O\n0.153801 0.242957 0.509780 O\n0.346199 0.742957 0.990220 O\n0.153801 0.242957 0.990220 O\n0.346199 0.742957 0.509780 O\n0.846199 0.757043 0.490220 O\n0.653801 0.257043 0.009780 O\n0.817202 0.734905 0.163482 O\n0.682798 0.234905 0.336518 O\n0.182798 0.265095 0.663482 O\n0.317202 0.765095 0.836518 O\n0.182798 0.265095 0.836518 O\n0.317202 0.765095 0.663482 O\n0.817202 0.734905 0.336518 O\n0.682798 0.234905 0.163482 O\n0.605293 0.743824 0.074259 O\n0.894707 0.243824 0.425741 O\n0.394707 0.256176 0.574259 O\n0.105293 0.756176 0.925741 O\n0.394707 0.256176 0.925741 O\n0.105293 0.756176 0.574259 O\n0.605293 0.743824 0.425741 O\n0.894707 0.243824 0.074259 O\n0.407629 0.563944 0.250000 O\n0.092371 0.063944 0.250000 O\n0.592371 0.436056 0.750000 O\n0.907629 0.936056 0.750000 O\n0.417203 0.918182 0.250000 O\n0.082797 0.418182 0.250000 O\n0.582797 0.081818 0.750000 O\n0.917203 0.581818 0.750000 O\n0.825034 0.077434 0.666189 O\n0.674966 0.577434 0.833811 O\n0.174966 0.922566 0.166189 O\n0.325034 0.422566 0.333811 O\n0.174966 0.922566 0.333811 O\n0.325034 0.422566 0.166189 O\n0.825034 0.077434 0.833811 O\n0.674966 0.577434 0.666189 O\n0.837944 0.435980 0.831021 O\n0.662056 0.935980 0.668979 O\n0.162056 0.564020 0.331021 O\n0.337944 0.064020 0.168979 O\n0.162056 0.564020 0.168979 O\n0.337944 0.064020 0.331021 O\n0.837944 0.435980 0.668979 O\n0.662056 0.935980 0.831021 O\n0.938615 0.914925 0.250000 O\n0.561385 0.414925 0.250000 O\n0.061385 0.085075 0.750000 O\n0.438615 0.585075 0.750000 O\n0.920572 0.562965 0.250000 O\n0.579428 0.062965 0.250000 O\n0.079428 0.437035 0.750000 O\n0.420572 0.937035 0.750000 O\n0.592719 0.430409 0.589023 O\n0.907281 0.930409 0.910977 O\n0.407281 0.569591 0.089023 O\n0.092719 0.069591 0.410977 O\n0.407281 0.569591 0.410977 O\n0.092719 0.069591 0.089023 O\n0.592719 0.430409 0.910977 O\n0.907281 0.930409 0.589023 O\n0.578238 0.076568 0.917631 O\n0.921762 0.576568 0.582369 O\n0.421762 0.923432 0.417631 O\n0.078238 0.423432 0.082369 O\n0.421762 0.923432 0.082369 O\n0.078238 0.423432 0.417631 O\n0.578238 0.076568 0.582369 O\n0.921762 0.576568 0.917631 O\n",
"nsites": 200,
"nelements": 3,
"elements": [
"Mn",
"Pb",
"O"
],
"chemical_system": "Mn-O-Pb",
"density": 6.50497859955559,
"density_atomic": 0.07858938897463581,
"volume": 2544.872820738543,
"volume_molar": 7.662791171392877,
"formula_full": "Mn56 Pb24 O120",
"formula_reduced": "Mn7(PbO5)3",
"formula_anonymous": "A3B7C15",
"energy": -1560.87446866,
"energy_per_atom": -7.8043723433,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -1385.02646866,
"band_gap": 0.0435999999999996,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 200.0000012,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:31.832000Z",
"spacegroup": 62
},
{
"id": "mp-698366",
"created_at": "2022-09-04T14:42:46.849864Z",
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{
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{
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{
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{
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"created_at": "2022-09-04T14:42:12.169133Z",
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"elements": [
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"formula_full": "Li12 Nd8 H24 N36 O120",
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"updated_at": "2021-11-28T01:35:37.162000Z",
"spacegroup": 198
},
{
"id": "mp-601211",
"created_at": "2022-09-04T14:44:56.467022Z",
"structure_string": "Sb8 H96 C40 N24 Cl32\n1.0\n10.125822 0.000000 0.000000\n0.000000 15.604420 0.000000\n0.000000 5.188086 16.678853\nSb H C N Cl\n8 96 40 24 32\ndirect\n0.533055 0.734856 0.667293 Sb\n0.145870 0.216478 0.830929 Sb\n0.033055 0.765144 0.332707 Sb\n0.645870 0.283522 0.169071 Sb\n0.354130 0.716478 0.830929 Sb\n0.466945 0.265144 0.332707 Sb\n0.854130 0.783522 0.169071 Sb\n0.966945 0.234856 0.667293 Sb\n0.814877 0.335749 0.352956 H\n0.341839 0.391359 0.511069 H\n0.621755 0.073776 0.843648 H\n0.378245 0.926224 0.156352 H\n0.459706 0.969224 0.585508 H\n0.005631 0.113186 0.416723 H\n0.924654 0.803604 0.664672 H\n0.662359 0.995900 0.790596 H\n0.182236 0.706512 0.170232 H\n0.040294 0.469224 0.585508 H\n0.096179 0.659466 0.736755 H\n0.837641 0.495900 0.790596 H\n0.216998 0.877875 0.978999 H\n0.795721 0.534831 0.514387 H\n0.648988 0.769509 0.935320 H\n0.989965 0.985654 0.206363 H\n0.481853 0.393293 0.682759 H\n0.841839 0.108641 0.488931 H\n0.575346 0.303604 0.664672 H\n0.817764 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N\n0.825339 0.047280 0.834213 N\n0.699978 0.658109 0.896618 N\n0.325339 0.452720 0.165787 N\n0.460589 0.322186 0.206094 N\n0.039411 0.822186 0.206094 N\n0.960589 0.177814 0.793906 N\n0.227560 0.408322 0.608187 N\n0.727560 0.091678 0.391813 N\n0.572178 0.389440 0.366935 Cl\n0.493836 0.183434 0.473016 Cl\n0.404245 0.652579 0.972216 Cl\n0.258748 0.330830 0.354846 Cl\n0.427822 0.610560 0.633065 Cl\n0.338617 0.137150 0.321604 Cl\n0.919586 0.639175 0.155770 Cl\n0.235112 0.070488 0.836912 Cl\n0.080414 0.360825 0.844230 Cl\n0.904245 0.847421 0.027784 Cl\n0.764888 0.929512 0.163088 Cl\n0.580414 0.139175 0.155770 Cl\n0.927822 0.889440 0.366935 Cl\n0.130922 0.759962 0.854417 Cl\n0.095755 0.152579 0.972216 Cl\n0.741252 0.669170 0.645154 Cl\n0.735112 0.429512 0.163088 Cl\n0.072178 0.110560 0.633065 Cl\n0.506164 0.816566 0.526984 Cl\n0.419586 0.860825 0.844230 Cl\n0.661383 0.862850 0.678396 Cl\n0.758748 0.169170 0.645154 Cl\n0.161383 0.637150 0.321604 Cl\n0.630922 0.740038 0.145583 Cl\n0.838617 0.362850 0.678396 Cl\n0.993836 0.316566 0.526984 Cl\n0.241252 0.830830 0.354846 Cl\n0.595755 0.347421 0.027784 Cl\n0.006164 0.683434 0.473016 Cl\n0.264888 0.570488 0.836912 Cl\n0.369078 0.259962 0.854417 Cl\n0.869078 0.240038 0.145583 Cl\n",
"nsites": 200,
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"elements": [
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],
"chemical_system": "C-Cl-H-N-Sb",
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"formula_full": "Sb8 H96 C40 N24 Cl32",
"formula_reduced": "SbH12C5N3Cl4",
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"energy": -1062.97190051,
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"updated_at": "2021-11-28T01:36:47.191000Z",
"spacegroup": 14
},
{
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}
]
}