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{
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{
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"structure_string": "Rb1 Pd1 Br3\n1.0\n5.296201 0.000000 0.000000\n0.000000 5.289077 0.000000\n0.000000 0.003968 5.292231\nRb Pd Br\n1 1 3\ndirect\n0.000000 0.993667 0.998983 Rb\n0.500000 0.484919 0.504109 Pd\n0.000000 0.487299 0.503976 Br\n0.500000 0.985331 0.498954 Br\n0.500000 0.488781 0.003980 Br\n",
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{
"id": "mp-1103213",
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"structure_string": "Sb4 Te4 Os4\n1.0\n6.596528 0.000000 0.000000\n0.000000 6.695475 0.000000\n0.000000 2.736890 6.197721\nSb Te Os\n4 4 4\ndirect\n0.139573 0.860034 0.886050 Sb\n0.639573 0.139966 0.613950 Sb\n0.860427 0.139966 0.113950 Sb\n0.360427 0.860034 0.386050 Sb\n0.864795 0.653234 0.683033 Te\n0.364795 0.346766 0.816967 Te\n0.135205 0.346766 0.316967 Te\n0.635205 0.653234 0.183033 Te\n0.498483 0.723882 0.795861 Os\n0.998483 0.276118 0.704139 Os\n0.501517 0.276118 0.204139 Os\n0.001517 0.723882 0.295861 Os\n",
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{
"id": "mp-976125",
"created_at": "2022-09-04T14:44:14.468256Z",
"structure_string": "Pr1 Ga1 Au2\n1.0\n0.000000 3.539947 3.539947\n3.539947 0.000000 3.539947\n3.539947 3.539947 0.000000\nPr Ga Au\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Pr\n0.500000 0.500000 0.500000 Ga\n0.750000 0.750000 0.750000 Au\n0.250000 0.250000 0.250000 Au\n",
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{
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"structure_string": "Ta1 Os1 Pb1\n1.0\n0.000000 3.203152 3.203152\n3.203152 0.000000 3.203152\n3.203152 3.203152 0.000000\nTa Os Pb\n1 1 1\ndirect\n0.750000 0.750000 0.750000 Ta\n0.000000 0.000000 0.000000 Os\n0.500000 0.500000 0.500000 Pb\n",
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{
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"created_at": "2022-09-04T14:44:14.174128Z",
"structure_string": "Mg2 Bi2 F10\n1.0\n3.364172 4.693914 0.000000\n-3.364172 4.693914 0.000000\n0.000000 3.927117 7.535635\nMg Bi F\n2 2 10\ndirect\n0.514683 0.487932 0.745587 Mg\n0.487932 0.514683 0.245587 Mg\n0.003402 0.999359 0.995907 Bi\n0.999359 0.003402 0.495907 Bi\n0.162610 0.839274 0.246879 F\n0.839274 0.162610 0.746879 F\n0.229210 0.308962 0.355472 F\n0.697822 0.769421 0.140548 F\n0.705711 0.330784 0.074153 F\n0.661114 0.312137 0.431959 F\n0.312137 0.661114 0.931959 F\n0.330784 0.705711 0.574153 F\n0.308962 0.229210 0.855472 F\n0.769421 0.697822 0.640548 F\n",
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{
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"structure_string": "Mn12 O7 F17\n1.0\n4.842625 0.000000 0.000000\n0.527735 5.798401 0.000000\n0.211424 0.308024 15.816692\nMn O F\n12 7 17\ndirect\n0.003017 0.823117 0.416814 Mn\n0.967903 0.166456 0.245171 Mn\n0.004151 0.846387 0.084297 Mn\n0.994914 0.848878 0.746696 Mn\n0.991815 0.182995 0.583204 Mn\n0.989984 0.170730 0.904718 Mn\n0.489804 0.648776 0.595462 Mn\n0.491485 0.672705 0.926897 Mn\n0.505322 0.647897 0.257026 Mn\n0.492850 0.336547 0.084246 Mn\n0.491107 0.349290 0.406963 Mn\n0.513238 0.348513 0.746957 Mn\n0.777695 0.112927 0.133774 O\n0.776151 0.111262 0.795906 O\n0.717685 0.392937 0.308900 O\n0.707315 0.395286 0.642665 O\n0.274960 0.609125 0.036616 O\n0.286515 0.609491 0.357338 O\n0.266367 0.609612 0.696578 O\n0.763333 0.890305 0.307231 F\n0.776890 0.890206 0.637819 F\n0.786632 0.886647 0.974379 F\n0.756954 0.121582 0.468422 F\n0.735009 0.618385 0.149997 F\n0.723220 0.620365 0.487981 F\n0.750429 0.618429 0.815860 F\n0.731400 0.381961 0.980479 F\n0.273102 0.372023 0.190540 F\n0.266984 0.383701 0.514382 F\n0.300778 0.379198 0.856571 F\n0.234967 0.874920 0.196249 F\n0.237922 0.881047 0.531699 F\n0.213656 0.109570 0.356188 F\n0.240950 0.104497 0.018682 F\n0.228114 0.881282 0.852879 F\n0.237383 0.102953 0.690413 F\n",
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{
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{
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"created_at": "2022-09-04T14:44:14.199215Z",
"structure_string": "Rb12 B28 O48\n1.0\n6.681903 0.000000 0.000000\n-3.262816 5.870013 0.000000\n-0.936825 -1.194693 30.585223\nRb B O\n12 28 48\ndirect\n0.607453 0.874270 0.849922 Rb\n0.392547 0.125730 0.150078 Rb\n0.028125 0.637703 0.807057 Rb\n0.971875 0.362297 0.192943 Rb\n0.315872 0.238913 0.641224 Rb\n0.684128 0.761087 0.358776 Rb\n0.037868 0.654962 0.692446 Rb\n0.962132 0.345038 0.307554 Rb\n0.410833 0.213774 0.522904 Rb\n0.589167 0.786226 0.477096 Rb\n0.664885 0.794814 0.974075 Rb\n0.335115 0.205186 0.025925 Rb\n0.611825 0.798395 0.652829 B\n0.388175 0.201605 0.347171 B\n0.949661 0.154418 0.748425 B\n0.050339 0.845582 0.251575 B\n0.630797 0.750684 0.739123 B\n0.369203 0.249316 0.260877 B\n0.551766 0.080592 0.738713 B\n0.448234 0.919408 0.261287 B\n0.228970 0.064930 0.419131 B\n0.771030 0.935070 0.580869 B\n0.824632 0.619196 0.094485 B\n0.175368 0.380804 0.905515 B\n0.055917 0.327712 0.428560 B\n0.944083 0.672288 0.571440 B\n0.350050 0.752190 0.587515 B\n0.649950 0.247810 0.412485 B\n0.782433 0.301661 0.929923 B\n0.217567 0.698339 0.070077 B\n0.306033 0.225185 0.845007 B\n0.693967 0.774815 0.154993 B\n0.384886 0.324921 0.762224 B\n0.615114 0.675079 0.237776 B\n0.030808 0.362099 0.566014 B\n0.969192 0.637901 0.433986 B\n0.661596 0.878710 0.077963 B\n0.338404 0.121290 0.922037 B\n0.095517 0.694727 0.932231 B\n0.904483 0.305273 0.067769 B\n0.634138 0.706693 0.691431 O\n0.365862 0.293307 0.308569 O\n0.393147 0.730251 0.635317 O\n0.606853 0.269749 0.364683 O\n0.376520 0.214839 0.804034 O\n0.623480 0.785161 0.195966 O\n0.323494 0.077166 0.873795 O\n0.676506 0.922834 0.126205 O\n0.968701 0.136953 0.564009 O\n0.031299 0.863047 0.435991 O\n0.576065 0.556595 0.764856 O\n0.423935 0.443405 0.235144 O\n0.169450 0.327377 0.750275 O\n0.830550 0.672623 0.249725 O\n0.789259 0.230950 0.739702 O\n0.210741 0.769050 0.260298 O\n0.867470 0.533539 0.940320 O\n0.132530 0.466461 0.059680 O\n0.874125 0.928592 0.754677 O\n0.125875 0.071408 0.245323 O\n0.562854 0.146587 0.939127 O\n0.437146 0.853413 0.060873 O\n0.473906 0.853280 0.745572 O\n0.526094 0.146720 0.254428 O\n0.196818 0.063766 0.369976 O\n0.803182 0.936234 0.630024 O\n0.130964 0.563410 0.432800 O\n0.869036 0.436590 0.567200 O\n0.260192 0.517867 0.566745 O\n0.739808 0.482133 0.433255 O\n0.846497 0.084820 0.057795 O\n0.153503 0.915180 0.942205 O\n0.220307 0.367133 0.857746 O\n0.779693 0.632867 0.142254 O\n0.168360 0.821816 0.583747 O\n0.831640 0.178184 0.416253 O\n0.446657 0.080886 0.432289 O\n0.553343 0.919114 0.567711 O\n0.238925 0.624711 0.914958 O\n0.761075 0.375289 0.085042 O\n0.221730 0.270750 0.437074 O\n0.778270 0.729250 0.562926 O\n0.921883 0.229449 0.911361 O\n0.078117 0.770551 0.088639 O\n0.407346 0.165707 0.728810 O\n0.592654 0.834293 0.271190 O\n0.685115 0.679924 0.066856 O\n0.314885 0.320076 0.933144 O\n",
"nsites": 88,
"nelements": 3,
"elements": [
"Rb",
"B",
"O"
],
"chemical_system": "B-O-Rb",
"density": 2.901684293844282,
"density_atomic": 0.07335534956229495,
"volume": 1199.6398425621092,
"volume_molar": 8.20954544683325,
"formula_full": "Rb12 B28 O48",
"formula_reduced": "Rb3B7O12",
"formula_anonymous": "A3B7C12",
"energy": -680.44123682,
"energy_per_atom": -7.732286782045454,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -647.46523682,
"band_gap": 4.3578,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0022796,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:29.834000Z",
"spacegroup": 2
},
{
"id": "mp-4618",
"created_at": "2022-09-04T14:44:14.204505Z",
"structure_string": "Rb8 Se4 O16\n1.0\n6.322233 0.000000 0.000000\n0.000000 8.157376 0.000000\n0.000000 0.000000 11.056103\nRb Se O\n8 4 16\ndirect\n0.250000 0.000688 0.295461 Rb\n0.750000 0.999312 0.704539 Rb\n0.250000 0.500688 0.204539 Rb\n0.750000 0.499312 0.795461 Rb\n0.250000 0.327491 0.581294 Rb\n0.750000 0.672509 0.418706 Rb\n0.250000 0.827491 0.918706 Rb\n0.750000 0.172509 0.081294 Rb\n0.250000 0.775092 0.582712 Se\n0.750000 0.224908 0.417288 Se\n0.250000 0.275092 0.917288 Se\n0.750000 0.724908 0.082712 Se\n0.532818 0.289134 0.343514 O\n0.032818 0.710866 0.656486 O\n0.967182 0.789134 0.156486 O\n0.467182 0.210866 0.843514 O\n0.467182 0.710866 0.656486 O\n0.967182 0.289134 0.343514 O\n0.032818 0.210866 0.843514 O\n0.532818 0.789134 0.156486 O\n0.250000 0.691028 0.443400 O\n0.750000 0.308972 0.556600 O\n0.250000 0.191028 0.056600 O\n0.750000 0.808972 0.943400 O\n0.750000 0.520523 0.073926 O\n0.250000 0.479477 0.926074 O\n0.750000 0.020523 0.426074 O\n0.250000 0.979477 0.573926 O\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Rb",
"Se",
"O"
],
"chemical_system": "O-Rb-Se",
"density": 3.656519906982714,
"density_atomic": 0.04910604723339396,
"volume": 570.1945397258313,
"volume_molar": 12.263542067187027,
"formula_full": "Rb8 Se4 O16",
"formula_reduced": "Rb2SeO4",
"formula_anonymous": "AB2C4",
"energy": -151.46703258,
"energy_per_atom": -5.409536877857143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -140.47503258,
"band_gap": 3.6558,
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"is_magnetic": false,
"total_magnetization": 0.0021347,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:32.666000Z",
"spacegroup": 62
}
]
}