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{
"id": "mp-1204174",
"created_at": "2022-09-04T14:39:42.785186Z",
"structure_string": "Rb16 U8 Si16 O72\n1.0\n7.781148 0.000000 0.000000\n0.000000 20.506176 0.000000\n-6.354977 0.000000 12.222315\nRb U Si O\n16 8 16 72\ndirect\n0.176174 0.250647 0.179163 Rb\n0.176174 0.249353 0.679163 Rb\n0.823826 0.749353 0.820837 Rb\n0.823826 0.750647 0.320837 Rb\n0.347474 0.435708 0.851267 Rb\n0.347474 0.064292 0.351267 Rb\n0.652526 0.564292 0.148733 Rb\n0.652526 0.935708 0.648733 Rb\n0.830346 0.316020 0.862896 Rb\n0.830346 0.183980 0.362896 Rb\n0.169654 0.683980 0.137104 Rb\n0.169654 0.816020 0.637104 Rb\n0.297743 0.502993 0.334683 Rb\n0.297743 0.997007 0.834683 Rb\n0.702257 0.497007 0.665317 Rb\n0.702257 0.002993 0.165317 Rb\n0.477997 0.252447 0.011180 U\n0.477997 0.247553 0.511180 U\n0.522003 0.747553 0.988820 U\n0.522003 0.752447 0.488820 U\n0.000000 0.500000 0.500000 U\n0.000000 0.000000 0.000000 U\n0.000000 0.500000 0.000000 U\n0.000000 0.000000 0.500000 U\n0.821005 0.379158 0.135638 Si\n0.821005 0.120842 0.635638 Si\n0.178995 0.620842 0.864362 Si\n0.178995 0.879158 0.364362 Si\n0.664714 0.370637 0.386057 Si\n0.664714 0.129363 0.886057 Si\n0.335286 0.629363 0.613943 Si\n0.335286 0.870637 0.113943 Si\n0.433260 0.397248 0.140223 Si\n0.433260 0.102752 0.640223 Si\n0.566740 0.602752 0.859777 Si\n0.566740 0.897248 0.359777 Si\n0.051189 0.354354 0.380999 Si\n0.051189 0.145646 0.880999 Si\n0.948811 0.645646 0.619001 Si\n0.948811 0.854354 0.119001 Si\n0.841725 0.168034 0.875078 O\n0.841725 0.331966 0.375078 O\n0.158275 0.831966 0.124922 O\n0.158275 0.668034 0.624922 O\n0.506985 0.209813 0.139849 O\n0.506985 0.290187 0.639849 O\n0.493015 0.790187 0.860151 O\n0.493015 0.709813 0.360151 O\n0.989567 0.451041 0.883138 O\n0.989567 0.048959 0.383138 O\n0.010433 0.548959 0.116862 O\n0.010433 0.951041 0.616862 O\n0.611125 0.169954 0.969557 O\n0.611125 0.330046 0.469557 O\n0.388875 0.830046 0.030443 O\n0.388875 0.669954 0.530443 O\n0.474546 0.371230 0.263347 O\n0.474546 0.128770 0.763347 O\n0.525454 0.628770 0.736653 O\n0.525454 0.871230 0.236653 O\n0.872805 0.415072 0.047406 O\n0.872805 0.084928 0.547406 O\n0.127195 0.584928 0.952594 O\n0.127195 0.915072 0.452594 O\n0.012059 0.380439 0.258215 O\n0.012059 0.119561 0.758215 O\n0.987941 0.619561 0.741785 O\n0.987941 0.880439 0.241785 O\n0.142914 0.415270 0.465329 O\n0.142914 0.084730 0.965329 O\n0.857086 0.584730 0.534671 O\n0.857086 0.915270 0.034671 O\n0.723778 0.445912 0.425185 O\n0.723778 0.054088 0.925185 O\n0.276222 0.554088 0.574815 O\n0.276222 0.945912 0.074815 O\n0.182854 0.211159 0.912375 O\n0.182854 0.288841 0.412375 O\n0.817146 0.788841 0.087625 O\n0.817146 0.711159 0.587625 O\n0.046414 0.464272 0.636544 O\n0.046414 0.035728 0.136544 O\n0.953586 0.535728 0.363456 O\n0.953586 0.964272 0.863456 O\n0.300819 0.462642 0.110115 O\n0.300819 0.037358 0.610115 O\n0.699181 0.537358 0.889885 O\n0.699181 0.962642 0.389885 O\n0.339987 0.337210 0.054128 O\n0.339987 0.162790 0.554128 O\n0.660013 0.662790 0.945872 O\n0.660013 0.837210 0.445872 O\n0.449801 0.297375 0.886135 O\n0.449801 0.202625 0.386135 O\n0.550199 0.702625 0.113865 O\n0.550199 0.797375 0.613865 O\n0.642056 0.419267 0.143345 O\n0.642056 0.080733 0.643345 O\n0.357944 0.580733 0.856655 O\n0.357944 0.919267 0.356655 O\n0.760635 0.303099 0.102801 O\n0.760635 0.196901 0.602801 O\n0.239365 0.696901 0.897199 O\n0.239365 0.803099 0.397199 O\n0.443182 0.390591 0.670816 O\n0.443182 0.109409 0.170816 O\n0.556818 0.609409 0.329184 O\n0.556818 0.890591 0.829184 O\n0.915517 0.133841 0.165330 O\n0.915517 0.366159 0.665330 O\n0.084483 0.866159 0.834670 O\n0.084483 0.633841 0.334670 O\n",
"nsites": 112,
"nelements": 4,
"elements": [
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"U",
"Si",
"O"
],
"chemical_system": "O-Rb-Si-U",
"density": 4.149228224351245,
"density_atomic": 0.05742965323034245,
"volume": 1950.2120194036934,
"volume_molar": 10.486117225618655,
"formula_full": "Rb16 U8 Si16 O72",
"formula_reduced": "Rb2USi2O9",
"formula_anonymous": "AB2C2D9",
"energy": -866.20495711,
"energy_per_atom": -7.733972831339286,
"energy_above_hull": null,
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"energy_uncorrected": -816.74095711,
"band_gap": 0.6575000000000001,
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"updated_at": "2021-11-28T01:34:30.781000Z",
"spacegroup": 14
},
{
"id": "mp-867843",
"created_at": "2022-09-04T14:44:58.524594Z",
"structure_string": "Rb2 U2 Te6 Au2\n1.0\n2.214081 -8.296737 0.000000\n2.214081 8.296737 0.000000\n0.000000 0.000000 11.429019\nRb U Te Au\n2 2 6 2\ndirect\n0.245612 0.754388 0.250000 Rb\n0.754388 0.245612 0.750000 Rb\n0.000000 0.000000 0.000000 U\n0.000000 0.000000 0.500000 U\n0.626534 0.373466 0.046179 Te\n0.930927 0.069073 0.250000 Te\n0.626534 0.373466 0.453821 Te\n0.373466 0.626534 0.546179 Te\n0.069073 0.930927 0.750000 Te\n0.373466 0.626534 0.953821 Te\n0.536624 0.463376 0.250000 Au\n0.463376 0.536624 0.750000 Au\n",
"nsites": 12,
"nelements": 4,
"elements": [
"Rb",
"U",
"Te",
"Au"
],
"chemical_system": "Au-Rb-Te-U",
"density": 7.144201070417776,
"density_atomic": 0.028578634034341046,
"volume": 419.89410640062073,
"volume_molar": 21.07217844199129,
"formula_full": "Rb2 U2 Te6 Au2",
"formula_reduced": "RbUTe3Au",
"formula_anonymous": "ABCD3",
"energy": -61.14978639,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:36:47.174000Z",
"spacegroup": 63
},
{
"id": "mp-542501",
"created_at": "2022-09-04T14:39:23.183607Z",
"structure_string": "Rb2 U3 Te2 O14\n1.0\n7.039072 0.000000 0.000000\n-1.067560 7.293594 0.000000\n-1.621107 -2.885688 7.712328\nRb U Te O\n2 3 2 14\ndirect\n0.702739 0.384793 0.835101 Rb\n0.297261 0.615207 0.164899 Rb\n0.000000 0.000000 0.000000 U\n0.398471 0.828751 0.765454 U\n0.601529 0.171249 0.234546 U\n0.842308 0.675627 0.519460 Te\n0.157692 0.324373 0.480540 Te\n0.035300 0.792610 0.737790 O\n0.964700 0.207390 0.262210 O\n0.636533 0.741351 0.627156 O\n0.363467 0.258649 0.372844 O\n0.806516 0.411702 0.512917 O\n0.193484 0.588298 0.487083 O\n0.319794 0.994282 0.025153 O\n0.680206 0.005718 0.974847 O\n0.381996 0.031126 0.682994 O\n0.618004 0.968874 0.317006 O\n0.393678 0.609154 0.831090 O\n0.606322 0.390846 0.168910 O\n0.033672 0.213698 0.928691 O\n0.966328 0.786302 0.071309 O\n",
"nsites": 21,
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"elements": [
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"Te",
"O"
],
"chemical_system": "O-Rb-Te-U",
"density": 5.721225870053438,
"density_atomic": 0.05303673874254889,
"volume": 395.95194761009475,
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"formula_full": "Rb2 U3 Te2 O14",
"formula_reduced": "Rb2U3(TeO7)2",
"formula_anonymous": "A2B2C3D14",
"energy": -171.71694625,
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"updated_at": "2021-11-28T01:34:28.407000Z",
"spacegroup": 2
},
{
"id": "mp-1192694",
"created_at": "2022-09-04T14:46:31.356667Z",
"structure_string": "Rb2 U6 Ti2 Te18\n1.0\n6.115366 0.000000 0.000000\n0.000000 8.357283 0.000000\n0.000000 2.058813 17.436357\nRb U Ti Te\n2 6 2 18\ndirect\n0.250000 0.532516 0.871932 Rb\n0.750000 0.467484 0.128068 Rb\n0.250000 0.953822 0.186176 U\n0.750000 0.046178 0.813824 U\n0.250000 0.896659 0.408420 U\n0.750000 0.103341 0.591580 U\n0.250000 0.399397 0.404822 U\n0.750000 0.600603 0.595178 U\n0.000000 0.000000 0.000000 Ti\n0.500000 0.000000 0.000000 Ti\n0.998052 0.829595 0.700008 Te\n0.498052 0.170405 0.299992 Te\n0.001948 0.170405 0.299992 Te\n0.501948 0.829595 0.700008 Te\n0.001930 0.679165 0.299171 Te\n0.501930 0.320835 0.700829 Te\n0.998070 0.320835 0.700829 Te\n0.498070 0.679165 0.299171 Te\n0.250000 0.731460 0.062186 Te\n0.750000 0.268540 0.937814 Te\n0.250000 0.612159 0.538842 Te\n0.750000 0.387841 0.461158 Te\n0.250000 0.237689 0.062140 Te\n0.750000 0.762311 0.937860 Te\n0.250000 0.119109 0.536514 Te\n0.750000 0.880891 0.463486 Te\n0.250000 0.033845 0.863011 Te\n0.750000 0.966155 0.136989 Te\n",
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"elements": [
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"Ti",
"Te"
],
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"density": 7.438022382338981,
"density_atomic": 0.031420617498367935,
"volume": 891.134618899657,
"volume_molar": 19.166207539723896,
"formula_full": "Rb2 U6 Ti2 Te18",
"formula_reduced": "RbU3TiTe9",
"formula_anonymous": "ABC3D9",
"energy": -170.5390764,
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"updated_at": "2021-11-28T01:37:31.913000Z",
"spacegroup": 11
},
{
"id": "mp-581396",
"created_at": "2022-09-04T14:39:48.387818Z",
"structure_string": "Rb12 U10 V4 O46\n1.0\n3.592313 12.608648 0.000000\n-3.592313 12.608648 0.000000\n0.000000 3.789022 14.336361\nRb U V O\n12 10 4 46\ndirect\n0.787680 0.285724 0.451568 Rb\n0.623058 0.116784 0.613616 Rb\n0.932401 0.486482 0.326622 Rb\n0.067599 0.513518 0.673378 Rb\n0.714276 0.212320 0.048432 Rb\n0.376942 0.883216 0.386384 Rb\n0.883216 0.376942 0.886384 Rb\n0.116784 0.623058 0.113616 Rb\n0.486482 0.932401 0.826622 Rb\n0.513518 0.067599 0.173378 Rb\n0.285724 0.787680 0.951568 Rb\n0.212320 0.714276 0.548432 Rb\n0.813687 0.893496 0.883502 U\n0.527481 0.638258 0.671846 U\n0.106504 0.186313 0.616498 U\n0.186313 0.106504 0.116498 U\n0.361742 0.472519 0.828154 U\n0.472519 0.361742 0.328154 U\n0.083908 0.916092 0.250000 U\n0.916092 0.083908 0.750000 U\n0.638258 0.527481 0.171846 U\n0.893496 0.813687 0.383502 U\n0.329671 0.234615 0.429973 V\n0.670329 0.765385 0.570027 V\n0.234615 0.329671 0.929973 V\n0.765385 0.670329 0.070027 V\n0.155243 0.177542 0.727355 O\n0.802812 0.065662 0.316883 O\n0.460152 0.323979 0.219000 O\n0.686247 0.159256 0.819562 O\n0.247330 0.236193 0.542546 O\n0.510060 0.489940 0.250000 O\n0.159256 0.686247 0.319562 O\n0.752670 0.763807 0.457454 O\n0.069353 0.885042 0.138697 O\n0.323979 0.460152 0.719000 O\n0.855244 0.659199 0.142576 O\n0.114958 0.930647 0.361303 O\n0.763807 0.752670 0.957454 O\n0.659199 0.855244 0.642576 O\n0.798623 0.940353 0.998649 O\n0.514958 0.610717 0.557924 O\n0.844757 0.822458 0.272645 O\n0.236193 0.247330 0.042546 O\n0.340801 0.144756 0.357424 O\n0.832564 0.526445 0.610560 O\n0.676021 0.539848 0.281000 O\n0.125319 0.550222 0.918511 O\n0.934338 0.197188 0.183117 O\n0.313753 0.840744 0.180438 O\n0.144756 0.340801 0.857424 O\n0.885042 0.069353 0.638697 O\n0.526445 0.832564 0.110560 O\n0.550222 0.125319 0.418511 O\n0.489940 0.510060 0.750000 O\n0.065662 0.802812 0.816883 O\n0.197188 0.934338 0.683117 O\n0.930647 0.114958 0.861303 O\n0.167436 0.473555 0.389440 O\n0.389283 0.485042 0.942076 O\n0.473555 0.167436 0.889440 O\n0.201377 0.059647 0.001351 O\n0.059647 0.201377 0.501351 O\n0.449778 0.874681 0.581489 O\n0.485042 0.389283 0.442076 O\n0.822458 0.844757 0.772645 O\n0.610717 0.514958 0.057924 O\n0.940353 0.798623 0.498649 O\n0.840744 0.313753 0.680438 O\n0.539848 0.676021 0.781000 O\n0.874681 0.449778 0.081489 O\n0.177542 0.155243 0.227355 O\n",
"nsites": 72,
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"elements": [
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"V",
"O"
],
"chemical_system": "O-Rb-U-V",
"density": 5.556372315025437,
"density_atomic": 0.055439701335395365,
"volume": 1298.7082950613183,
"volume_molar": 10.862505776442879,
"formula_full": "Rb12 U10 V4 O46",
"formula_reduced": "Rb6U5V2O23",
"formula_anonymous": "A2B5C6D23",
"energy": -612.60887399,
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"updated_at": "2021-11-28T01:34:23.327000Z",
"spacegroup": 15
},
{
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{
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"structure_string": "Rb4 V2 Ag2 Se8\n1.0\n0.000000 7.075793 12.268814\n3.025750 0.000000 12.268814\n3.025750 7.075793 0.000000\nRb V Ag Se\n4 2 2 8\ndirect\n0.680914 0.680914 0.319086 Rb\n0.319086 0.319086 0.680914 Rb\n0.930914 0.930914 0.569086 Rb\n0.569086 0.569086 0.930914 Rb\n0.750000 0.750000 0.750000 V\n0.500000 0.500000 0.500000 V\n0.250000 0.250000 0.250000 Ag\n0.000000 0.000000 0.000000 Ag\n0.553363 0.334382 0.250368 Se\n0.861887 0.250368 0.334382 Se\n0.999632 0.388113 0.696637 Se\n0.915618 0.696637 0.388113 Se\n0.250368 0.861887 0.553363 Se\n0.334382 0.553363 0.861887 Se\n0.388113 0.999632 0.915618 Se\n0.696637 0.915618 0.999632 Se\n",
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}