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{
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{
"id": "mp-757219",
"created_at": "2022-09-04T14:43:13.512973Z",
"structure_string": "Li4 Si4 Bi4 O16\n1.0\n6.407882 0.000000 0.000000\n0.000000 5.853296 0.000000\n0.000000 4.931855 10.277439\nLi Si Bi O\n4 4 4 16\ndirect\n0.367673 0.582090 0.563271 Li\n0.867673 0.417910 0.936729 Li\n0.132327 0.582090 0.063271 Li\n0.632327 0.417910 0.436729 Li\n0.699361 0.808366 0.632650 Si\n0.800639 0.808366 0.132650 Si\n0.199361 0.191634 0.867350 Si\n0.300639 0.191634 0.367350 Si\n0.665256 0.967529 0.858311 Bi\n0.834744 0.967529 0.358311 Bi\n0.165256 0.032471 0.641689 Bi\n0.334744 0.032471 0.141689 Bi\n0.297080 0.908812 0.970903 O\n0.202920 0.908812 0.470903 O\n0.852894 0.710979 0.760245 O\n0.469751 0.826934 0.691713 O\n0.686601 0.652090 0.540761 O\n0.647106 0.710979 0.260245 O\n0.030249 0.826934 0.191713 O\n0.186601 0.347910 0.959239 O\n0.813399 0.652090 0.040761 O\n0.969751 0.173066 0.808287 O\n0.352894 0.289021 0.739755 O\n0.313399 0.347910 0.459239 O\n0.530249 0.173066 0.308287 O\n0.147106 0.289021 0.239755 O\n0.797080 0.091188 0.529097 O\n0.702920 0.091188 0.029097 O\n",
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"Bi",
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],
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"volume": 385.47826919662765,
"volume_molar": 8.2907299893688,
"formula_full": "Li4 Si4 Bi4 O16",
"formula_reduced": "LiSiBiO4",
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"spacegroup": 14
},
{
"id": "mp-757218",
"created_at": "2022-09-04T14:43:53.647498Z",
"structure_string": "K4 Na2 H18 Pd1 I2 O20\n1.0\n6.841118 0.000000 0.000000\n-0.545170 7.291202 0.000000\n-2.757199 -0.947754 10.581615\nK Na H Pd I O\n4 2 18 1 2 20\ndirect\n0.099577 0.331138 0.615978 K\n0.085418 0.318357 0.139199 K\n0.914582 0.681643 0.860801 K\n0.900423 0.668862 0.384022 K\n0.293672 0.831412 0.232836 Na\n0.706328 0.168588 0.767164 Na\n0.144808 0.139095 0.863157 H\n0.176917 0.357222 0.879032 H\n0.091795 0.111424 0.379602 H\n0.307404 0.012245 0.567841 H\n0.361326 0.645868 0.464733 H\n0.329405 0.130319 0.391076 H\n0.546157 0.465874 0.876738 H\n0.388565 0.490591 0.366515 H\n0.651666 0.384576 0.004039 H\n0.348334 0.615424 0.995961 H\n0.611435 0.509409 0.633485 H\n0.453843 0.534126 0.123262 H\n0.670595 0.869681 0.608924 H\n0.638674 0.354132 0.535267 H\n0.692596 0.987755 0.432159 H\n0.908205 0.888576 0.620398 H\n0.823083 0.642778 0.120968 H\n0.855192 0.860905 0.136843 H\n0.500000 0.000000 0.000000 Pd\n0.343668 0.794036 0.740544 I\n0.656332 0.205964 0.259456 I\n0.072090 0.252915 0.865914 O\n0.083511 0.732099 0.637579 O\n0.236019 0.928027 0.867658 O\n0.337534 0.575724 0.822690 O\n0.215299 0.041314 0.399157 O\n0.355193 0.038155 0.661830 O\n0.310086 0.598883 0.373612 O\n0.481897 0.700280 0.625791 O\n0.602701 0.894437 0.855322 O\n0.332110 0.597627 0.081962 O\n0.667890 0.402373 0.918038 O\n0.397299 0.105563 0.144678 O\n0.518103 0.299720 0.374209 O\n0.689914 0.401117 0.626388 O\n0.644807 0.961845 0.338170 O\n0.784701 0.958686 0.600843 O\n0.662466 0.424276 0.177310 O\n0.763981 0.071973 0.132342 O\n0.916489 0.267901 0.362421 O\n0.927910 0.747085 0.134086 O\n",
"nsites": 47,
"nelements": 6,
"elements": [
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"Na",
"H",
"Pd",
"I",
"O"
],
"chemical_system": "H-I-K-Na-O-Pd",
"density": 2.8337844321159107,
"density_atomic": 0.08904708145828143,
"volume": 527.8106730765736,
"volume_molar": 6.762872697654188,
"formula_full": "K4 Na2 H18 Pd1 I2 O20",
"formula_reduced": "K4Na2H18Pd(IO10)2",
"formula_anonymous": "AB2C2D4E18F20",
"energy": -239.66805865,
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"updated_at": "2021-11-28T01:36:24.732000Z",
"spacegroup": 2
},
{
"id": "mp-757217",
"created_at": "2022-09-04T14:40:03.495986Z",
"structure_string": "Li12 V6 P16 O58\n1.0\n-9.790965 0.000000 0.000000\n4.887430 8.492738 0.000000\n-0.034861 -0.095452 -13.994438\nLi V P O\n12 6 16 58\ndirect\n0.331277 0.095769 0.559598 Li\n0.658907 0.331885 0.888677 Li\n0.910329 0.679295 0.060977 Li\n0.770165 0.096632 0.061870 Li\n0.096977 0.760331 0.438682 Li\n0.902261 0.234630 0.563727 Li\n0.235948 0.903890 0.939728 Li\n0.233521 0.331688 0.438420 Li\n0.659952 0.896941 0.439854 Li\n0.668221 0.769889 0.938343 Li\n0.063317 0.073568 0.010795 Li\n0.958611 0.944007 0.507868 Li\n0.998358 0.563367 0.249708 V\n0.004090 0.436700 0.752343 V\n0.433960 0.999491 0.748437 V\n0.565871 0.998164 0.249125 V\n0.434011 0.433250 0.248873 V\n0.563944 0.561655 0.747510 V\n0.308323 0.221770 0.841402 P\n0.313964 0.086791 0.340289 P\n0.776743 0.694182 0.338686 P\n0.667694 0.332763 0.130004 P\n0.667144 0.330709 0.630175 P\n0.910035 0.685721 0.840109 P\n0.084255 0.772429 0.654792 P\n0.775926 0.094165 0.843160 P\n0.226190 0.911882 0.155670 P\n0.911847 0.228245 0.346373 P\n0.085705 0.307121 0.162653 P\n0.333204 0.667782 0.369511 P\n0.334994 0.670028 0.871056 P\n0.226925 0.309891 0.655600 P\n0.688321 0.911411 0.659800 P\n0.684634 0.769423 0.153792 P\n0.229195 0.226913 0.564299 O\n0.337136 0.254240 0.341967 O\n0.213744 0.987223 0.065590 O\n0.340506 0.080282 0.840570 O\n0.471512 0.374177 0.833270 O\n0.520499 0.325565 0.176414 O\n0.616797 0.541831 0.330772 O\n0.768417 0.770434 0.062386 O\n0.744881 0.667718 0.843120 O\n0.510350 0.185838 0.669280 O\n0.472212 0.090404 0.326633 O\n0.670459 0.478936 0.678912 O\n0.669903 0.333466 0.022117 O\n0.664913 0.327938 0.523903 O\n0.813857 0.489769 0.167461 O\n0.626252 0.108771 0.828673 O\n0.680040 0.188457 0.167539 O\n0.915535 0.660527 0.341061 O\n0.995048 0.791471 0.747646 O\n0.008836 0.787086 0.564656 O\n0.003777 0.768743 0.928451 O\n0.890278 0.519019 0.827324 O\n0.812777 0.322860 0.671505 O\n0.082020 0.742050 0.161479 O\n0.906319 0.380348 0.329871 O\n0.744400 0.082004 0.342756 O\n0.206153 0.002036 0.247611 O\n0.226484 0.997472 0.428902 O\n0.778663 0.995619 0.570127 O\n0.253368 0.917217 0.660640 O\n0.081921 0.616072 0.665347 O\n0.919177 0.258935 0.842107 O\n0.188502 0.677457 0.328333 O\n0.079062 0.459897 0.169538 O\n0.995755 0.200650 0.080526 O\n0.995631 0.230470 0.437601 O\n0.007428 0.207819 0.259510 O\n0.081021 0.330114 0.658758 O\n0.329932 0.816539 0.829754 O\n0.381412 0.911499 0.168336 O\n0.186453 0.524758 0.823285 O\n0.334080 0.672826 0.977204 O\n0.336654 0.679430 0.476380 O\n0.321399 0.510822 0.333158 O\n0.533876 0.917043 0.670450 O\n0.488948 0.810515 0.326783 O\n0.257358 0.341573 0.165949 O\n0.211551 0.197820 0.743120 O\n0.208712 0.211675 0.923355 O\n0.378212 0.469044 0.670702 O\n0.484410 0.669280 0.829635 O\n0.527901 0.620495 0.169883 O\n0.665866 0.917851 0.158745 O\n0.766691 0.002501 0.931817 O\n0.794492 0.002640 0.751793 O\n0.659043 0.744467 0.662905 O\n0.791264 0.802200 0.419957 O\n0.801925 0.790365 0.240469 O\n",
"nsites": 92,
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"elements": [
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"V",
"P",
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],
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"density": 2.586396865216683,
"density_atomic": 0.07906042424965695,
"volume": 1163.6669151873314,
"volume_molar": 7.617136914144664,
"formula_full": "Li12 V6 P16 O58",
"formula_reduced": "Li6V3P8O29",
"formula_anonymous": "A3B6C8D29",
"energy": -695.5294704,
"energy_per_atom": -7.560102939130435,
"energy_above_hull": null,
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"energy_uncorrected": -645.4834704,
"band_gap": 1.0602,
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"updated_at": "2021-11-28T01:34:46.145000Z",
"spacegroup": 1
},
{
"id": "mp-757216",
"created_at": "2022-09-04T14:45:36.368412Z",
"structure_string": "Li3 Mn1 Fe3 O8\n1.0\n5.199446 -2.973272 0.000000\n5.199446 2.973272 0.000000\n3.499198 0.000000 4.861090\nLi Mn Fe O\n3 1 3 8\ndirect\n0.000000 0.000000 0.500000 Li\n0.000000 0.500000 0.000000 Li\n0.500000 0.000000 0.000000 Li\n0.000000 0.000000 0.000000 Mn\n0.500000 0.500000 0.000000 Fe\n0.500000 0.000000 0.500000 Fe\n0.000000 0.500000 0.500000 Fe\n0.741912 0.741912 0.741912 O\n0.229972 0.229972 0.757176 O\n0.229972 0.757176 0.229972 O\n0.258088 0.258088 0.258088 O\n0.757176 0.229972 0.229972 O\n0.770028 0.770028 0.242824 O\n0.770028 0.242824 0.770028 O\n0.242824 0.770028 0.770028 O\n",
"nsites": 15,
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"elements": [
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"Mn",
"Fe",
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],
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"density": 4.102120707176356,
"density_atomic": 0.0998012287698722,
"volume": 150.29875067558459,
"volume_molar": 6.034134884136769,
"formula_full": "Li3 Mn1 Fe3 O8",
"formula_reduced": "Li3MnFe3O8",
"formula_anonymous": "AB3C3D8",
"energy": -108.93539875,
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"updated_at": "2021-11-28T01:37:06.525000Z",
"spacegroup": 166
},
{
"id": "mp-757215",
"created_at": "2022-09-04T14:41:19.760220Z",
"structure_string": "Gd5 As2 O12\n1.0\n2.975411 6.222198 0.000000\n-2.975411 6.222198 0.000000\n0.000000 2.190526 7.046131\nGd As O\n5 2 12\ndirect\n0.696941 0.696941 0.639808 Gd\n0.695772 0.695772 0.165888 Gd\n0.000000 0.000000 0.500000 Gd\n0.304228 0.304228 0.834112 Gd\n0.303059 0.303059 0.360192 Gd\n0.242683 0.757317 0.000000 As\n0.757317 0.242683 0.000000 As\n0.999395 0.999395 0.172896 O\n0.896276 0.420499 0.921140 O\n0.420499 0.896276 0.921140 O\n0.903801 0.402068 0.424025 O\n0.402068 0.903801 0.424025 O\n0.499621 0.499621 0.824088 O\n0.500379 0.500379 0.175912 O\n0.096199 0.597932 0.575975 O\n0.597932 0.096199 0.575975 O\n0.103724 0.579501 0.078860 O\n0.579501 0.103724 0.078860 O\n0.000605 0.000605 0.827104 O\n",
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},
{
"id": "mp-757214",
"created_at": "2022-09-04T14:42:38.549251Z",
"structure_string": "Li3 Ti1 Co3 O8\n1.0\n5.129536 -2.841133 0.000000\n5.129536 2.841133 0.000000\n3.555897 0.000000 4.662592\nLi Ti Co O\n3 1 3 8\ndirect\n0.000000 0.000000 0.500000 Li\n0.000000 0.500000 0.000000 Li\n0.500000 0.000000 0.000000 Li\n0.000000 0.000000 0.000000 Ti\n0.000000 0.500000 0.500000 Co\n0.500000 0.500000 0.000000 Co\n0.500000 0.000000 0.500000 Co\n0.239870 0.738628 0.239870 O\n0.239870 0.239870 0.738628 O\n0.738628 0.239870 0.239870 O\n0.737273 0.737273 0.737273 O\n0.262727 0.262727 0.262727 O\n0.261372 0.760130 0.760130 O\n0.760130 0.760130 0.261372 O\n0.760130 0.261372 0.760130 O\n",
"nsites": 15,
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"elements": [
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],
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"volume": 135.9023781496824,
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"formula_full": "Li3 Ti1 Co3 O8",
"formula_reduced": "Li3TiCo3O8",
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"energy": -104.93264015,
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"spacegroup": 166
},
{
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{
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}