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{
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"results": [
{
"id": "mp-1208798",
"created_at": "2022-09-04T14:41:08.424989Z",
"structure_string": "U2 H20 C2 Se4 N8 O16\n1.0\n7.152433 0.000000 0.000000\n-2.235248 -9.307454 0.000000\n-3.260812 0.513783 -9.144332\nU H C Se N O\n2 20 2 4 8 16\ndirect\n0.236234 0.470705 0.808413 U\n0.763766 0.529295 0.191587 U\n0.203896 0.763708 0.094226 H\n0.796104 0.236292 0.905774 H\n0.044358 0.903550 0.239522 H\n0.955642 0.096450 0.760478 H\n0.243155 0.847896 0.731370 H\n0.756845 0.152104 0.268630 H\n0.355256 0.931445 0.115673 H\n0.644744 0.068555 0.884327 H\n0.402255 0.810630 0.251812 H\n0.597745 0.189370 0.748188 H\n0.261567 0.989042 0.383065 H\n0.738433 0.010958 0.616935 H\n0.237764 0.991459 0.839033 H\n0.762236 0.008541 0.160967 H\n0.733457 0.804025 0.493088 H\n0.266543 0.195975 0.506912 H\n0.041695 0.256656 0.467249 H\n0.958305 0.743344 0.532751 H\n0.553316 0.209696 0.907416 H\n0.446684 0.790304 0.092584 H\n0.978469 0.915438 0.663076 C\n0.021531 0.084562 0.336924 C\n0.740589 0.770760 0.928062 Se\n0.259411 0.229240 0.071938 Se\n0.310892 0.636720 0.483421 Se\n0.689108 0.363280 0.516579 Se\n0.116768 0.186800 0.444867 N\n0.883232 0.813200 0.555133 N\n0.174336 0.926438 0.744699 N\n0.825664 0.073562 0.255301 N\n0.353410 0.823397 0.139156 N\n0.646590 0.176603 0.860844 N\n0.123175 0.992901 0.309463 N\n0.876825 0.007099 0.690537 N\n0.074010 0.248859 0.907227 O\n0.925990 0.751141 0.092773 O\n0.288142 0.660078 0.655718 O\n0.711858 0.339922 0.344282 O\n0.115093 0.578130 0.887637 O\n0.884907 0.421870 0.112363 O\n0.361009 0.369328 0.724574 O\n0.638991 0.630672 0.275426 O\n0.055374 0.626337 0.376392 O\n0.944626 0.373663 0.623608 O\n0.648700 0.906227 0.968882 O\n0.351300 0.093773 0.031118 O\n0.432920 0.801530 0.451090 O\n0.567080 0.198470 0.548910 O\n0.563870 0.617016 0.949962 O\n0.436130 0.382984 0.050038 O\n",
"nsites": 52,
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"elements": [
"U",
"H",
"C",
"Se",
"N",
"O"
],
"chemical_system": "C-H-N-O-Se-U",
"density": 3.284603215803658,
"density_atomic": 0.08542139537353578,
"volume": 608.7467872962188,
"volume_molar": 7.049920846722326,
"formula_full": "U2 H20 C2 Se4 N8 O16",
"formula_reduced": "UH10CSe2(NO2)4",
"formula_anonymous": "ABC2D4E8F10",
"energy": -332.67480857,
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"energy_uncorrected": -318.79480857,
"band_gap": 2.0701,
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"is_magnetic": false,
"total_magnetization": 0.0023873,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:10.297000Z",
"spacegroup": 2
},
{
"id": "mp-1193859",
"created_at": "2022-09-04T14:42:23.933111Z",
"structure_string": "Na2 Fe2 H8 S2 O12 F2\n1.0\n-5.383463 -0.004822 2.276802\n-0.036256 -0.005736 -7.304304\n-0.009063 -7.476178 -0.005596\nNa Fe H S O F\n2 2 8 2 12 2\ndirect\n0.866075 0.294326 0.750249 Na\n0.133917 0.705604 0.249693 Na\n0.499848 0.500061 0.000345 Fe\n0.499842 0.500042 0.499830 Fe\n0.807058 0.877746 0.092325 H\n0.191678 0.122037 0.590906 H\n0.193016 0.122290 0.907673 H\n0.808260 0.877872 0.409076 H\n0.935018 0.807628 0.568969 H\n0.066375 0.191831 0.068207 H\n0.064995 0.192338 0.430988 H\n0.933809 0.808321 0.931786 H\n0.346664 0.809302 0.750969 S\n0.653286 0.190744 0.249032 S\n0.158285 0.907582 0.750349 O\n0.841721 0.092459 0.249584 O\n0.599252 0.960278 0.750442 O\n0.400707 0.039689 0.249452 O\n0.295509 0.679518 0.588808 O\n0.705127 0.319758 0.085731 O\n0.704404 0.320446 0.411251 O\n0.294890 0.680281 0.914214 O\n0.839077 0.763574 0.045008 O\n0.159488 0.236347 0.543966 O\n0.160936 0.236458 0.954922 O\n0.840418 0.763552 0.456045 O\n0.615987 0.469250 0.749917 F\n0.384357 0.530666 0.250262 F\n",
"nsites": 28,
"nelements": 6,
"elements": [
"Na",
"Fe",
"H",
"S",
"O",
"F"
],
"chemical_system": "F-Fe-H-Na-O-S",
"density": 2.5920164900833997,
"density_atomic": 0.09504471797368251,
"volume": 294.5981701766224,
"volume_molar": 6.336113030150193,
"formula_full": "Na2 Fe2 H8 S2 O12 F2",
"formula_reduced": "NaFeH4SO6F",
"formula_anonymous": "ABCDE4F6",
"energy": -168.01446049,
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"energy_uncorrected": -154.33446049,
"band_gap": 2.1312,
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"is_magnetic": true,
"total_magnetization": 3.3e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:47.538000Z",
"spacegroup": 11
},
{
"id": "mp-699932",
"created_at": "2022-09-04T14:43:18.033995Z",
"structure_string": "Ba12 Li8 Mo16 P24 Cl8 O112\n1.0\n9.333587 0.000000 0.000000\n0.000000 15.931387 0.000000\n0.000000 0.000000 18.402499\nBa Li Mo P Cl O\n12 8 16 24 8 112\ndirect\n0.992549 0.552509 0.332012 Ba\n0.924019 0.033395 0.434572 Ba\n0.575981 0.966605 0.934572 Ba\n0.007451 0.052509 0.167988 Ba\n0.507451 0.447491 0.832012 Ba\n0.424019 0.466605 0.565428 Ba\n0.560307 0.510199 0.092263 Ba\n0.492549 0.947491 0.667988 Ba\n0.439693 0.010199 0.407737 Ba\n0.075981 0.533395 0.065428 Ba\n0.060307 0.989801 0.907737 Ba\n0.939693 0.489801 0.592263 Ba\n0.351068 0.947530 0.218021 Li\n0.851068 0.552470 0.781980 Li\n0.148932 0.052470 0.718020 Li\n0.579257 0.088200 0.132635 Li\n0.648932 0.447530 0.281979 Li\n0.420743 0.588200 0.367365 Li\n0.079257 0.411800 0.867365 Li\n0.920743 0.911800 0.632635 Li\n0.284561 0.720362 0.248691 Mo\n0.785865 0.806915 0.251374 Mo\n0.215439 0.279638 0.748691 Mo\n0.282987 0.794795 0.001227 Mo\n0.784561 0.779638 0.751309 Mo\n0.714821 0.294582 0.998650 Mo\n0.717013 0.294795 0.498773 Mo\n0.214821 0.205418 0.001350 Mo\n0.217013 0.205205 0.501227 Mo\n0.782987 0.705205 0.998773 Mo\n0.214135 0.306915 0.248626 Mo\n0.714135 0.193085 0.751374 Mo\n0.285179 0.794582 0.501350 Mo\n0.785179 0.705418 0.498650 Mo\n0.715439 0.220362 0.251309 Mo\n0.285865 0.693085 0.748626 Mo\n0.187638 0.995146 0.557777 P\n0.029152 0.774445 0.376863 P\n0.461605 0.246385 0.374592 P\n0.687638 0.504854 0.442223 P\n0.812362 0.495146 0.942223 P\n0.464253 0.241167 0.625533 P\n0.467240 0.270907 0.124687 P\n0.178563 0.491580 0.730953 P\n0.964253 0.258833 0.374467 P\n0.321437 0.508420 0.230953 P\n0.529152 0.725555 0.623137 P\n0.038395 0.753615 0.874592 P\n0.678563 0.008420 0.269047 P\n0.470848 0.225555 0.876863 P\n0.967240 0.229093 0.875313 P\n0.035747 0.758833 0.125533 P\n0.312362 0.004854 0.057777 P\n0.532760 0.770907 0.375313 P\n0.032760 0.729093 0.624687 P\n0.535747 0.741167 0.874467 P\n0.821437 0.991580 0.769047 P\n0.970848 0.274445 0.123137 P\n0.538395 0.746385 0.125408 P\n0.961605 0.253615 0.625408 P\n0.837732 0.505949 0.187798 Cl\n0.162268 0.005949 0.312202 Cl\n0.836044 0.003920 0.035500 Cl\n0.663956 0.996080 0.535500 Cl\n0.336044 0.496080 0.964500 Cl\n0.337732 0.994051 0.812202 Cl\n0.163956 0.503920 0.464500 Cl\n0.662268 0.494051 0.687798 Cl\n0.450416 0.684311 0.822822 O\n0.439014 0.801040 0.920146 O\n0.302394 0.690715 0.479744 O\n0.796868 0.980249 0.850677 O\n0.874684 0.316878 0.577685 O\n0.945213 0.705946 0.419683 O\n0.703132 0.019751 0.350677 O\n0.566190 0.208403 0.166415 O\n0.440988 0.830901 0.423297 O\n0.127632 0.826438 0.426892 O\n0.624688 0.682638 0.923275 O\n0.259552 0.688273 0.006736 O\n0.864957 0.197363 0.331426 O\n0.639815 0.803522 0.168345 O\n0.479419 0.495699 0.248408 O\n0.625316 0.683122 0.077685 O\n0.531340 0.533378 0.442270 O\n0.219050 0.439001 0.261444 O\n0.197852 0.200831 0.232191 O\n0.875312 0.317362 0.423275 O\n0.054787 0.205946 0.080317 O\n0.940988 0.669099 0.576703 O\n0.560986 0.301040 0.579854 O\n0.291328 0.926631 0.524390 O\n0.694011 0.327093 0.260274 O\n0.298864 0.929200 0.001453 O\n0.444156 0.803613 0.077467 O\n0.135043 0.697363 0.168574 O\n0.072312 0.335695 0.162518 O\n0.124688 0.817362 0.076725 O\n0.798864 0.570800 0.998547 O\n0.791327 0.573369 0.475610 O\n0.697852 0.299169 0.767809 O\n0.572312 0.164305 0.837482 O\n0.780950 0.939001 0.238556 O\n0.860185 0.196478 0.668345 O\n0.066190 0.291597 0.833585 O\n0.805989 0.672907 0.760274 O\n0.882478 0.172955 0.822876 O\n0.927688 0.835695 0.337482 O\n0.375312 0.182638 0.576725 O\n0.433810 0.708403 0.333585 O\n0.445213 0.794054 0.580317 O\n0.617848 0.778958 0.678001 O\n0.125316 0.816878 0.922315 O\n0.059012 0.169099 0.923297 O\n0.520581 0.995699 0.251592 O\n0.055844 0.196387 0.577467 O\n0.139815 0.696478 0.831655 O\n0.979419 0.004301 0.751592 O\n0.244436 0.018414 0.632704 O\n0.296868 0.519751 0.149323 O\n0.117522 0.672955 0.677124 O\n0.933810 0.791597 0.666415 O\n0.719050 0.060999 0.738556 O\n0.755564 0.518414 0.867296 O\n0.427688 0.664305 0.662518 O\n0.744436 0.481586 0.367296 O\n0.627632 0.673562 0.573108 O\n0.945436 0.809730 0.824145 O\n0.729712 0.090066 0.225889 O\n0.201136 0.070800 0.501453 O\n0.203132 0.480249 0.649323 O\n0.872368 0.326438 0.073108 O\n0.240448 0.311727 0.506736 O\n0.708673 0.426631 0.975610 O\n0.229712 0.409934 0.774111 O\n0.635043 0.802637 0.831426 O\n0.031340 0.966622 0.557730 O\n0.382478 0.327045 0.177124 O\n0.302148 0.799169 0.732191 O\n0.364957 0.302637 0.668574 O\n0.555844 0.303613 0.422533 O\n0.468660 0.033378 0.057730 O\n0.802148 0.700831 0.267809 O\n0.117848 0.721042 0.321999 O\n0.131584 0.785447 0.579042 O\n0.270288 0.590066 0.274111 O\n0.020581 0.504301 0.748408 O\n0.374684 0.183122 0.422315 O\n0.944156 0.696387 0.922533 O\n0.559012 0.330901 0.076703 O\n0.868416 0.285447 0.920958 O\n0.054564 0.309730 0.675855 O\n0.208672 0.073369 0.024390 O\n0.280950 0.560999 0.761444 O\n0.802394 0.809285 0.520256 O\n0.631584 0.714553 0.420958 O\n0.445436 0.690270 0.175855 O\n0.360185 0.303522 0.331655 O\n0.701136 0.429200 0.498547 O\n0.554564 0.190270 0.324145 O\n0.194011 0.172907 0.739726 O\n0.372368 0.173562 0.926892 O\n0.770288 0.909934 0.725889 O\n0.697606 0.190715 0.020256 O\n0.305989 0.827093 0.239726 O\n0.197606 0.309285 0.979744 O\n0.882152 0.221042 0.178001 O\n0.255564 0.981586 0.132704 O\n0.049584 0.315689 0.322822 O\n0.368416 0.214553 0.079042 O\n0.759552 0.811727 0.993264 O\n0.060986 0.198960 0.420146 O\n0.968660 0.466622 0.942270 O\n0.382152 0.278958 0.821999 O\n0.740448 0.188273 0.493264 O\n0.549584 0.184311 0.677178 O\n0.939014 0.698960 0.079854 O\n0.617522 0.827045 0.322876 O\n0.554787 0.294054 0.919683 O\n0.950416 0.815689 0.177178 O\n",
"nsites": 180,
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"elements": [
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"Mo",
"P",
"Cl",
"O"
],
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"density": 3.675849729936488,
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"volume": 2736.3961471206107,
"volume_molar": 9.154979318378881,
"formula_full": "Ba12 Li8 Mo16 P24 Cl8 O112",
"formula_reduced": "Ba3Li2Mo4P6(ClO14)2",
"formula_anonymous": "A2B2C3D4E6F28",
"energy": -1386.49593043,
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"updated_at": "2021-11-28T01:36:13.407000Z",
"spacegroup": 19
},
{
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{
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{
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{
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{
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