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{
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{
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{
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{
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"structure_string": "Mg1 Si6 O12\n1.0\n5.004134 0.000000 1.761583\n2.050583 6.850262 2.163323\n0.036782 -0.105467 7.883934\nMg Si O\n1 6 12\ndirect\n0.439912 0.250000 0.750000 Mg\n0.389937 0.323078 0.316905 Si\n0.029920 0.176922 0.183095 Si\n0.624658 0.675894 0.657467 Si\n0.958018 0.824106 0.842533 Si\n0.957724 0.250000 0.750000 Si\n0.994033 0.750000 0.250000 Si\n0.667951 0.435676 0.714633 O\n0.818261 0.064324 0.785367 O\n0.260730 0.561110 0.262323 O\n0.084162 0.938890 0.237677 O\n0.463614 0.254289 0.508240 O\n0.226143 0.245711 0.991760 O\n0.291512 0.777429 0.736262 O\n0.805202 0.722571 0.763738 O\n0.699839 0.265967 0.165886 O\n0.131693 0.234033 0.334114 O\n0.900513 0.767016 0.063648 O\n0.731177 0.732984 0.436352 O\n",
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{
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"structure_string": "Cr2 F8\n1.0\n4.997437 0.007366 -2.308256\n-1.077315 4.861919 -2.346247\n-0.043196 -0.102607 6.466781\nCr F\n2 8\ndirect\n0.996454 0.500145 0.998867 Cr\n0.500324 0.000541 0.999248 Cr\n0.950130 0.446754 0.234985 F\n0.709065 0.215977 0.757410 F\n0.045742 0.549527 0.761344 F\n0.214411 0.049282 0.763859 F\n0.285076 0.783384 0.240148 F\n0.455420 0.286155 0.242061 F\n0.781166 0.945426 0.233307 F\n0.546861 0.715446 0.756238 F\n",
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{
"id": "mp-1519350",
"created_at": "2022-09-04T14:46:40.570659Z",
"structure_string": "Ca2 La2 Fe2 Bi2 O12\n1.0\n5.798651 0.000000 0.000000\n0.000000 5.798651 0.000000\n0.000000 0.000000 8.507775\nCa La Fe Bi O\n2 2 2 2 12\ndirect\n0.000000 0.500000 0.250000 Ca\n0.500000 0.000000 0.750000 Ca\n0.000000 0.000000 0.500000 La\n0.500000 0.500000 -0.000000 La\n0.000000 0.000000 0.000000 Fe\n0.500000 0.500000 0.500000 Fe\n0.500000 0.000000 0.250000 Bi\n0.000000 0.500000 0.750000 Bi\n-0.000000 -0.000000 0.232705 O\n0.500000 0.500000 0.267295 O\n0.000000 0.000000 0.767295 O\n0.500000 0.500000 0.732705 O\n0.312845 0.135124 0.004660 O\n0.687155 0.864876 0.004660 O\n0.864876 0.312845 0.995340 O\n0.135124 0.687155 0.995340 O\n0.812845 0.364876 0.504660 O\n0.187155 0.635124 0.504660 O\n0.364876 0.187155 0.495340 O\n0.635124 0.812845 0.495340 O\n",
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{
"id": "mp-1224464",
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"structure_string": "Hf6 Al2 Ge10\n1.0\n1.916782 -22.306670 0.000000\n1.916782 22.306670 0.000000\n0.000000 0.000000 3.785370\nHf Al Ge\n6 2 10\ndirect\n0.131155 0.868845 0.500000 Hf\n0.799767 0.200233 0.500000 Hf\n0.466814 0.533186 0.500000 Hf\n0.535416 0.464584 0.000000 Hf\n0.199751 0.800249 0.000000 Hf\n0.866800 0.133200 0.000000 Hf\n0.750063 0.249937 0.000000 Al\n0.416781 0.583219 0.000000 Al\n0.583145 0.416855 0.500000 Ge\n0.249940 0.750060 0.500000 Ge\n0.916561 0.083439 0.500000 Ge\n0.083303 0.916697 0.000000 Ge\n0.020268 0.979732 0.500000 Ge\n0.688694 0.311306 0.500000 Ge\n0.354950 0.645050 0.500000 Ge\n0.646570 0.353430 0.000000 Ge\n0.311936 0.688064 0.000000 Ge\n0.978079 0.021921 0.000000 Ge\n",
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{
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"structure_string": "Cr8 O20 F8\n1.0\n8.270500 0.000000 0.000000\n0.000000 8.270500 0.000000\n0.000000 0.000000 9.676309\nCr O F\n8 20 8\ndirect\n0.090672 0.336487 0.859942 Cr\n0.163513 0.409328 0.359942 Cr\n0.336487 0.909328 0.140058 Cr\n0.409328 0.836487 0.640058 Cr\n0.590672 0.163513 0.640058 Cr\n0.663513 0.090672 0.140058 Cr\n0.836487 0.590672 0.359942 Cr\n0.909328 0.663513 0.859942 Cr\n0.000000 0.500000 0.268971 O\n0.000000 0.500000 0.768971 O\n0.024885 0.716094 0.984052 O\n0.108490 0.190944 0.754588 O\n0.216094 0.524885 0.484052 O\n0.190944 0.891510 0.245412 O\n0.309056 0.391510 0.254588 O\n0.283906 0.024885 0.015948 O\n0.391510 0.690944 0.745412 O\n0.475115 0.216094 0.515948 O\n0.500000 0.000000 0.231029 O\n0.500000 0.000000 0.731029 O\n0.524885 0.783906 0.515948 O\n0.608490 0.309056 0.745412 O\n0.716094 0.975115 0.015948 O\n0.690944 0.608490 0.254588 O\n0.809056 0.108490 0.245412 O\n0.783906 0.475115 0.484052 O\n0.891510 0.809056 0.754588 O\n0.975115 0.283906 0.984052 O\n0.099828 0.223994 0.423056 F\n0.223994 0.900172 0.576944 F\n0.276006 0.400172 0.923056 F\n0.400172 0.723994 0.076944 F\n0.599828 0.276006 0.076944 F\n0.723994 0.599828 0.923056 F\n0.776006 0.099828 0.576944 F\n0.900172 0.776006 0.423056 F\n",
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{
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{
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{
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"created_at": "2022-09-04T14:46:41.004382Z",
"structure_string": "Rb1 Mg30 B1 O32\n1.0\n8.757148 0.000000 0.000000\n0.000000 8.757148 0.000000\n0.000000 0.000000 8.359615\nRb Mg B O\n1 30 1 32\ndirect\n0.000000 0.000000 0.000000 Rb\n0.500000 0.000000 0.000000 Mg\n0.500000 0.000000 0.500000 Mg\n0.000000 0.500000 0.000000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.265650 0.000000 0.255810 Mg\n0.265650 0.000000 0.744190 Mg\n0.734350 0.000000 0.255810 Mg\n0.734350 0.000000 0.744190 Mg\n0.251696 0.500000 0.250658 Mg\n0.251696 0.500000 0.749342 Mg\n0.748304 0.500000 0.250658 Mg\n0.748304 0.500000 0.749342 Mg\n0.000000 0.265650 0.255810 Mg\n0.000000 0.265650 0.744190 Mg\n0.500000 0.251696 0.250658 Mg\n0.500000 0.251696 0.749342 Mg\n0.000000 0.734350 0.255810 Mg\n0.000000 0.734350 0.744190 Mg\n0.500000 0.748304 0.250658 Mg\n0.500000 0.748304 0.749342 Mg\n0.253377 0.253377 0.000000 Mg\n0.247657 0.247657 0.500000 Mg\n0.746623 0.253377 0.000000 Mg\n0.752343 0.247657 0.500000 Mg\n0.253377 0.746623 0.000000 Mg\n0.247657 0.752343 0.500000 Mg\n0.746623 0.746623 0.000000 Mg\n0.752343 0.752343 0.500000 Mg\n0.000000 0.000000 0.500000 B\n0.000000 0.277120 0.000000 O\n0.000000 0.267394 0.500000 O\n0.500000 0.255919 0.000000 O\n0.500000 0.253109 0.500000 O\n0.000000 0.722880 0.000000 O\n0.000000 0.732606 0.500000 O\n0.500000 0.744081 0.000000 O\n0.500000 0.746891 0.500000 O\n0.246337 0.246337 0.249495 O\n0.246337 0.246337 0.750505 O\n0.753663 0.246337 0.249495 O\n0.753663 0.246337 0.750505 O\n0.246337 0.753663 0.249495 O\n0.246337 0.753663 0.750505 O\n0.753663 0.753663 0.249495 O\n0.753663 0.753663 0.750505 O\n0.000000 0.000000 0.338935 O\n0.000000 0.000000 0.661065 O\n0.500000 0.000000 0.252416 O\n0.500000 0.000000 0.747584 O\n0.000000 0.500000 0.252416 O\n0.000000 0.500000 0.747584 O\n0.500000 0.500000 0.250856 O\n0.500000 0.500000 0.749144 O\n0.277120 0.000000 0.000000 O\n0.267394 0.000000 0.500000 O\n0.722880 0.000000 0.000000 O\n0.732606 0.000000 0.500000 O\n0.255919 0.500000 0.000000 O\n0.253109 0.500000 0.500000 O\n0.744081 0.500000 0.000000 O\n0.746891 0.500000 0.500000 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"Rb",
"Mg",
"B",
"O"
],
"chemical_system": "B-Mg-O-Rb",
"density": 3.4641913907301745,
"density_atomic": 0.09983166590347994,
"volume": 641.0791548032164,
"volume_molar": 6.032295169573124,
"formula_full": "Rb1 Mg30 B1 O32",
"formula_reduced": "RbMg30BO32",
"formula_anonymous": "ABC30D32",
"energy": -399.8697557,
"energy_per_atom": -6.2479649328125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -377.8857557,
"band_gap": 3.8516,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0188832,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:43.644000Z",
"spacegroup": 123
},
{
"id": "mp-1111032",
"created_at": "2022-09-04T14:46:41.163795Z",
"structure_string": "Rb2 Hg1 Ir1 F6\n1.0\n0.000000 4.856835 4.856835\n4.856835 0.000000 4.856835\n4.856835 4.856835 0.000000\nRb Hg Ir F\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500000 Hg\n0.000000 0.000000 0.000000 Ir\n0.796679 0.203321 0.203321 F\n0.203321 0.203321 0.796679 F\n0.203321 0.796679 0.796679 F\n0.203321 0.796679 0.203321 F\n0.796679 0.203321 0.796679 F\n0.796679 0.796679 0.203321 F\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Rb",
"Hg",
"Ir",
"F"
],
"chemical_system": "F-Hg-Ir-Rb",
"density": 4.911540145175494,
"density_atomic": 0.04364253367465143,
"volume": 229.134267834872,
"volume_molar": 13.798788138411398,
"formula_full": "Rb2 Hg1 Ir1 F6",
"formula_reduced": "Rb2HgIrF6",
"formula_anonymous": "ABC2D6",
"energy": -43.94603545,
"energy_per_atom": -4.394603545,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -41.174035450000005,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.9970227,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:44.648000Z",
"spacegroup": 225
}
]
}