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{
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{
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},
{
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"structure_string": "Na4 Mn4 P4 C4 O28\n1.0\n8.142494 0.000000 0.000000\n-1.429375 8.032264 0.000000\n-2.917559 -3.854381 9.157723\nNa Mn P C O\n4 4 4 4 28\ndirect\n0.776278 0.734010 0.757277 Na\n0.480722 0.029356 0.756933 Na\n0.724908 0.753463 0.236444 Na\n0.223136 0.255658 0.237318 Na\n0.816583 0.066772 0.655873 Mn\n0.307724 0.558009 0.659396 Mn\n0.695108 0.431625 0.343138 Mn\n0.194549 0.932224 0.342880 Mn\n0.048306 0.795077 0.565326 P\n0.545910 0.297318 0.565583 P\n0.455749 0.699827 0.436043 P\n0.957068 0.201258 0.433254 P\n0.966439 0.224490 0.916911 C\n0.468098 0.725573 0.919847 C\n0.527839 0.281574 0.083352 C\n0.034244 0.775248 0.082537 C\n0.947439 0.697368 0.950925 O\n0.438862 0.205670 0.951858 O\n0.325903 0.585429 0.859921 O\n0.822045 0.080964 0.853505 O\n0.009538 0.268156 0.816143 O\n0.509740 0.767364 0.815023 O\n0.165238 0.722931 0.666849 O\n0.965135 0.907990 0.667402 O\n0.652758 0.210833 0.661094 O\n0.476638 0.419938 0.673188 O\n0.600039 0.846838 0.578012 O\n0.670734 0.420357 0.522391 O\n0.171697 0.919442 0.522192 O\n0.101651 0.348681 0.570426 O\n0.901810 0.649354 0.426295 O\n0.335395 0.571613 0.477924 O\n0.837070 0.073557 0.476732 O\n0.395546 0.155696 0.426928 O\n0.346408 0.780136 0.337547 O\n0.539812 0.588764 0.334185 O\n0.840517 0.274265 0.331962 O\n0.034308 0.083039 0.328708 O\n0.488133 0.236666 0.185922 O\n0.993349 0.731354 0.185268 O\n0.674891 0.418482 0.143723 O\n0.178885 0.915126 0.143667 O\n0.047667 0.302830 0.049276 O\n0.554040 0.807776 0.050826 O\n",
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{
"id": "mp-774246",
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"structure_string": "Nb9 V1 O25\n1.0\n-8.017081 8.017081 1.940379\n8.017081 -8.017081 1.940379\n8.017081 8.017081 -1.940379\nNb V O\n9 1 25\ndirect\n0.000000 0.000000 0.000000 Nb\n0.887172 0.211786 0.112834 Nb\n0.131908 0.340523 0.441547 Nb\n0.309639 0.868092 0.208615 Nb\n0.788214 0.901047 0.675386 Nb\n0.225662 0.112828 0.324614 Nb\n0.659477 0.101024 0.791385 Nb\n0.898976 0.690361 0.558453 Nb\n0.098953 0.774338 0.887166 Nb\n0.750000 0.250000 0.500000 V\n0.500000 0.500000 0.000000 O\n0.951359 0.118270 0.066393 O\n0.179603 0.220187 0.391531 O\n0.382955 0.747106 0.139190 O\n0.020103 0.288184 0.292375 O\n0.211929 0.820397 0.040584 O\n0.652737 0.847136 0.488999 O\n0.836262 0.347263 0.194399 O\n0.252894 0.392085 0.635849 O\n0.453827 0.935984 0.371729 O\n0.064016 0.435745 0.517843 O\n0.881730 0.948123 0.833088 O\n0.272272 0.979897 0.268081 O\n0.711816 0.004192 0.731919 O\n0.115035 0.048641 0.166912 O\n0.917902 0.546173 0.482157 O\n0.564255 0.082098 0.628271 O\n0.756236 0.617045 0.364151 O\n0.152864 0.641863 0.805601 O\n0.358137 0.163738 0.511001 O\n0.779813 0.171344 0.959416 O\n0.995808 0.727728 0.707625 O\n0.607915 0.243764 0.860810 O\n0.828656 0.788071 0.608469 O\n0.051877 0.884965 0.933607 O\n",
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{
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"structure_string": "Sr10 Ga12 O28\n1.0\n8.284939 0.000000 0.000000\n0.000000 8.280944 0.000000\n0.000000 0.443543 10.995439\nSr Ga O\n10 12 28\ndirect\n0.000000 0.000000 0.500000 Sr\n0.500000 0.000000 0.000000 Sr\n0.747012 0.591612 0.502475 Sr\n0.247012 0.408388 0.997525 Sr\n0.252988 0.408388 0.497525 Sr\n0.752988 0.591612 0.002475 Sr\n0.407991 0.839238 0.470218 Sr\n0.907991 0.160762 0.029782 Sr\n0.592009 0.160762 0.529782 Sr\n0.092009 0.839238 0.970218 Sr\n0.913778 0.269185 0.746318 Ga\n0.413778 0.730815 0.753682 Ga\n0.086222 0.730815 0.253682 Ga\n0.586222 0.269185 0.246318 Ga\n0.558810 0.386012 0.787171 Ga\n0.058810 0.613988 0.712829 Ga\n0.441190 0.613988 0.212829 Ga\n0.941190 0.386012 0.287171 Ga\n0.271442 0.104559 0.760608 Ga\n0.771442 0.895441 0.739392 Ga\n0.728558 0.895441 0.239392 Ga\n0.228558 0.104559 0.260608 Ga\n0.761836 0.337843 0.860961 O\n0.261836 0.662157 0.639039 O\n0.238164 0.662157 0.139039 O\n0.738164 0.337843 0.360961 O\n0.077390 0.164869 0.838658 O\n0.577390 0.835131 0.661342 O\n0.922610 0.835131 0.161342 O\n0.422610 0.164869 0.338658 O\n0.417870 0.227902 0.849959 O\n0.917870 0.772098 0.650041 O\n0.582130 0.772098 0.150041 O\n0.082130 0.227902 0.349959 O\n0.989891 0.425116 0.634585 O\n0.489891 0.574884 0.865415 O\n0.010109 0.574884 0.365415 O\n0.510109 0.425116 0.134585 O\n0.818918 0.101196 0.661314 O\n0.318918 0.898804 0.838686 O\n0.181082 0.898804 0.338686 O\n0.681082 0.101196 0.161314 O\n0.279297 0.105339 0.594503 O\n0.779297 0.894661 0.905497 O\n0.720703 0.894661 0.405497 O\n0.220703 0.105339 0.094503 O\n0.558524 0.411648 0.622045 O\n0.058524 0.588352 0.877955 O\n0.441476 0.588352 0.377955 O\n0.941476 0.411648 0.122045 O\n",
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{
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{
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"id": "mp-1200743",
"created_at": "2022-09-04T14:43:19.417696Z",
"structure_string": "U4 Cr4 O36\n1.0\n10.220116 0.000000 0.000000\n0.000000 7.254948 0.000000\n-1.119267 0.000000 12.102786\nU Cr O\n4 4 36\ndirect\n0.347931 0.695255 0.864343 U\n0.652069 0.195255 0.135657 U\n0.045984 0.708065 0.330932 U\n0.954016 0.208065 0.669068 U\n0.441342 0.190167 0.852976 Cr\n0.558658 0.690167 0.147024 Cr\n0.119460 0.209807 0.398471 Cr\n0.880540 0.709807 0.601529 Cr\n0.048919 0.398461 0.334660 O\n0.951081 0.898461 0.665340 O\n0.178597 0.689771 0.895535 O\n0.821403 0.189771 0.104465 O\n0.188426 0.706133 0.430110 O\n0.811574 0.206133 0.569890 O\n0.052892 0.018168 0.335662 O\n0.947108 0.518168 0.664338 O\n0.343754 0.004336 0.867810 O\n0.656246 0.504336 0.132190 O\n0.512589 0.699260 0.822482 O\n0.487411 0.199260 0.177518 O\n0.562932 0.193517 0.956589 O\n0.437068 0.693517 0.043411 O\n0.351511 0.386944 0.855060 O\n0.648489 0.886944 0.144940 O\n0.503316 0.176416 0.737283 O\n0.496684 0.676416 0.262717 O\n0.917598 0.709789 0.219741 O\n0.082402 0.209789 0.780259 O\n0.092223 0.211226 0.533853 O\n0.907777 0.711226 0.466147 O\n0.273568 0.213481 0.387412 O\n0.726432 0.713481 0.612588 O\n0.200272 0.641601 0.154100 O\n0.799728 0.141601 0.845900 O\n0.217337 0.810832 0.155137 O\n0.782663 0.310832 0.844863 O\n0.310880 0.697719 0.652012 O\n0.689120 0.197719 0.347988 O\n0.355529 0.539585 0.613347 O\n0.644471 0.039585 0.386653 O\n0.095688 0.177902 0.078963 O\n0.904312 0.677902 0.921037 O\n0.425469 0.551395 0.534194 O\n0.574531 0.051395 0.465806 O\n",
"nsites": 44,
"nelements": 3,
"elements": [
"U",
"Cr",
"O"
],
"chemical_system": "Cr-O-U",
"density": 3.2124986796620805,
"density_atomic": 0.049031727325908804,
"volume": 897.3781345196461,
"volume_molar": 12.282130547780737,
"formula_full": "U4 Cr4 O36",
"formula_reduced": "UCrO9",
"formula_anonymous": "ABC9",
"energy": -316.83775652,
"energy_per_atom": -7.200858102727273,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -308.84175652,
"band_gap": 0.4296999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0760918,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:15.196000Z",
"spacegroup": 4
}
]
}