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{
"id": "mp-752477",
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{
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},
{
"id": "mp-756058",
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"structure_string": "Li2 Cr3 Fe1 O8\n1.0\n2.942791 5.147798 0.000000\n-2.942791 5.147798 0.000000\n0.000000 3.405596 4.934163\nLi Cr Fe O\n2 3 1 8\ndirect\n0.000000 0.000000 0.000000 Li\n0.500000 0.500000 0.000000 Li\n0.000000 0.500000 0.500000 Cr\n0.500000 0.000000 0.500000 Cr\n0.500000 0.500000 0.500000 Cr\n0.000000 0.000000 0.500000 Fe\n0.739100 0.739100 0.295158 O\n0.771091 0.270824 0.711714 O\n0.757753 0.757753 0.704678 O\n0.270824 0.771091 0.711714 O\n0.729176 0.228909 0.288286 O\n0.242247 0.242247 0.295321 O\n0.228909 0.729176 0.288286 O\n0.260900 0.260900 0.704842 O\n",
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"formula_full": "Li2 Cr3 Fe1 O8",
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{
"id": "mp-1188564",
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{
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"structure_string": "Y2 Pt1 Au1\n1.0\n-5.352810 6.061934 8.446553\n5.352810 -6.061934 8.446553\n5.352810 6.061934 -8.446553\nY Pt Au\n2 1 1\ndirect\n0.000000 0.236974 0.236974 Y\n0.000000 0.763026 0.763026 Y\n0.000000 0.000000 0.000000 Pt\n0.000000 0.500000 0.500000 Au\n",
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},
{
"id": "mp-1078834",
"created_at": "2022-09-04T14:39:11.319615Z",
"structure_string": "Li1 Ru1 F6\n1.0\n4.829263 -2.560481 0.000000\n4.829263 2.560481 0.000000\n3.471692 0.000000 4.221990\nLi Ru F\n1 1 6\ndirect\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Ru\n0.367348 0.108406 0.763321 F\n0.763321 0.367348 0.108406 F\n0.108406 0.763321 0.367348 F\n0.632652 0.891594 0.236679 F\n0.236679 0.632652 0.891594 F\n0.891594 0.236679 0.632652 F\n",
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"formula_full": "Li1 Ru1 F6",
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{
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"structure_string": "Os8 O12 F28\n1.0\n10.391784 0.000000 0.000000\n0.000000 5.734113 0.000000\n0.000000 2.245681 12.460548\nOs O F\n8 12 28\ndirect\n0.249404 0.008824 0.998772 Os\n0.749404 0.991176 0.501228 Os\n0.750596 0.991176 0.001228 Os\n0.511679 0.343786 0.283532 Os\n0.250596 0.008824 0.498772 Os\n0.988321 0.343786 0.783532 Os\n0.011679 0.656214 0.216468 Os\n0.488321 0.656214 0.716468 Os\n0.558549 0.478617 0.637886 O\n0.074545 0.402503 0.667247 O\n0.656634 0.476047 0.250376 O\n0.941451 0.478617 0.137886 O\n0.058549 0.521383 0.862114 O\n0.343366 0.523953 0.749624 O\n0.925455 0.597497 0.332753 O\n0.441451 0.521383 0.362114 O\n0.574545 0.597497 0.832753 O\n0.843366 0.476047 0.750376 O\n0.156634 0.523953 0.249624 O\n0.425455 0.402503 0.167247 O\n0.391141 0.192401 0.942778 F\n0.831240 0.090815 0.368425 F\n0.176116 0.270123 0.049719 F\n0.843592 0.897719 0.139208 F\n0.944873 0.027546 0.775984 F\n0.608859 0.807599 0.057222 F\n0.331240 0.909185 0.131575 F\n0.316213 0.745436 0.944895 F\n0.156408 0.102281 0.860792 F\n0.676116 0.729877 0.450281 F\n0.823884 0.729877 0.950281 F\n0.183787 0.745436 0.444895 F\n0.683787 0.254564 0.055105 F\n0.656408 0.897719 0.639208 F\n0.902157 0.189605 0.946673 F\n0.597843 0.189605 0.446673 F\n0.891141 0.807599 0.557222 F\n0.323884 0.270123 0.549719 F\n0.168760 0.909185 0.631575 F\n0.402157 0.810395 0.553327 F\n0.343592 0.102281 0.360792 F\n0.816213 0.254564 0.555105 F\n0.668760 0.090815 0.868425 F\n0.444873 0.972454 0.724016 F\n0.055127 0.972454 0.224016 F\n0.097843 0.810395 0.053327 F\n0.108859 0.192401 0.442778 F\n0.555127 0.027546 0.275984 F\n",
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{
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"structure_string": "Al8 Fe8 O24\n1.0\n5.044116 0.000000 0.000000\n0.000000 8.669206 0.000000\n0.000000 0.000000 9.376979\nAl Fe O\n8 8 24\ndirect\n0.818233 0.836777 0.303332 Al\n0.181767 0.163223 0.803332 Al\n0.681767 0.336777 0.803332 Al\n0.318233 0.663223 0.303332 Al\n0.168772 0.845380 0.002023 Al\n0.831228 0.154620 0.502023 Al\n0.331228 0.345380 0.502023 Al\n0.668772 0.654620 0.002023 Al\n0.667761 0.970867 0.801314 Fe\n0.332239 0.029133 0.301314 Fe\n0.832239 0.470867 0.301314 Fe\n0.167761 0.529133 0.801314 Fe\n0.184255 0.850664 0.581037 Fe\n0.815745 0.149336 0.081037 Fe\n0.315745 0.350664 0.081037 Fe\n0.684255 0.649336 0.581037 Fe\n0.500361 0.825513 0.943500 O\n0.499639 0.174487 0.443500 O\n0.999639 0.325513 0.443500 O\n0.000361 0.674487 0.943500 O\n0.836153 0.831010 0.671856 O\n0.163847 0.168990 0.171856 O\n0.663847 0.331010 0.171856 O\n0.336153 0.668990 0.671856 O\n0.146218 0.834047 0.194634 O\n0.853782 0.165953 0.694634 O\n0.353782 0.334047 0.694634 O\n0.646218 0.665953 0.194634 O\n0.665553 0.992374 0.201606 O\n0.334447 0.007626 0.701606 O\n0.834447 0.492374 0.701606 O\n0.165553 0.507626 0.201606 O\n0.480639 0.820381 0.415902 O\n0.519361 0.179619 0.915902 O\n0.019361 0.320381 0.915902 O\n0.980639 0.679619 0.415902 O\n0.496908 0.510211 0.429166 O\n0.003092 0.010211 0.929166 O\n0.503092 0.489789 0.929166 O\n0.996908 0.989789 0.429166 O\n",
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"formula_full": "Al8 Fe8 O24",
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{
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"created_at": "2022-09-04T14:39:07.800906Z",
"structure_string": "Ag12 S1 Br1\n1.0\n19.427257 0.000000 0.000000\n0.000000 19.427257 0.000000\n0.000000 0.000000 19.427257\nAg S Br\n12 1 1\ndirect\n0.097807 0.500000 0.000000 Ag\n0.902193 0.500000 0.000000 Ag\n0.000000 0.097807 0.500000 Ag\n0.500000 0.097807 0.000000 Ag\n0.000000 0.902193 0.500000 Ag\n0.500000 0.902193 0.000000 Ag\n0.500000 0.000000 0.097807 Ag\n0.097807 0.000000 0.500000 Ag\n0.500000 0.000000 0.902193 Ag\n0.902193 0.000000 0.500000 Ag\n0.000000 0.500000 0.097807 Ag\n0.000000 0.500000 0.902193 Ag\n0.000000 0.000000 0.000000 S\n0.500000 0.500000 0.500000 Br\n",
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{
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"created_at": "2022-09-04T14:39:10.722580Z",
"structure_string": "Sr2 Pr2 Mg1 Fe2 Ru2 O12\n1.0\n-0.001533 -5.680657 0.119308\n-5.468840 -0.001478 0.165393\n0.225757 0.181016 -9.194625\nSr Pr Mg Fe Ru O\n2 2 1 2 2 12\ndirect\n0.533311 0.511622 0.713720 Sr\n0.951374 0.046385 0.246105 Sr\n0.031084 0.953562 0.745183 Pr\n0.420937 0.534277 0.336332 Pr\n0.553051 0.549230 0.031023 Mg\n0.042840 0.469552 0.960905 Fe\n0.491498 0.020555 0.525048 Fe\n0.979628 0.494042 0.508343 Ru\n0.516626 0.015285 0.981244 Ru\n0.977045 0.384748 0.717857 O\n0.451189 0.099319 0.780287 O\n0.998251 0.588599 0.307597 O\n0.539658 0.845395 0.174231 O\n0.214483 0.216606 0.457602 O\n0.776458 0.268024 0.028360 O\n0.764221 0.758096 0.911866 O\n0.259514 0.728803 0.559757 O\n0.755389 0.781114 0.556771 O\n0.283770 0.720220 0.915015 O\n0.310365 0.298650 0.088397 O\n0.696927 0.275440 0.446029 O\n",
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{
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"created_at": "2022-09-04T14:39:09.402925Z",
"structure_string": "Yb4 Mn4 Fe4 O20\n1.0\n5.724804 0.000000 0.000000\n0.000000 7.244445 0.000000\n0.000000 0.000000 8.392482\nYb Mn Fe O\n4 4 4 20\ndirect\n0.500000 0.367867 0.330817 Yb\n0.500000 0.632133 0.669183 Yb\n0.500000 0.132133 0.830817 Yb\n0.500000 0.867867 0.169183 Yb\n0.251033 0.000000 0.500000 Mn\n0.748967 0.000000 0.500000 Mn\n0.748967 0.500000 0.000000 Mn\n0.251033 0.500000 0.000000 Mn\n0.000000 0.100387 0.148190 Fe\n0.000000 0.899613 0.851810 Fe\n0.000000 0.399613 0.648190 Fe\n0.000000 0.600387 0.351810 Fe\n0.248491 0.109253 0.289818 O\n0.751509 0.890747 0.710182 O\n0.248491 0.890747 0.710182 O\n0.751509 0.390747 0.789818 O\n0.751509 0.109253 0.289818 O\n0.248491 0.609253 0.210182 O\n0.751509 0.609253 0.210182 O\n0.248491 0.390747 0.789818 O\n0.209823 0.000000 0.000000 O\n0.790177 0.000000 0.000000 O\n0.790177 0.500000 0.500000 O\n0.209823 0.500000 0.500000 O\n0.500000 0.339288 0.055669 O\n0.500000 0.660712 0.944331 O\n0.500000 0.160712 0.555669 O\n0.500000 0.839288 0.444331 O\n0.000000 0.343097 0.075854 O\n0.000000 0.656903 0.924146 O\n0.000000 0.156903 0.575854 O\n0.000000 0.843097 0.424146 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Yb",
"Mn",
"Fe",
"O"
],
"chemical_system": "Fe-Mn-O-Yb",
"density": 6.942878283408053,
"density_atomic": 0.09193773876132515,
"volume": 348.06163857339976,
"volume_molar": 6.550238064516433,
"formula_full": "Yb4 Mn4 Fe4 O20",
"formula_reduced": "YbMnFeO5",
"formula_anonymous": "ABCD5",
"energy": -246.60522148,
"energy_per_atom": -7.70641317125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -217.16922148,
"band_gap": 0.2388999999999996,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 28.0022762,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:30.136000Z",
"spacegroup": 55
},
{
"id": "mp-759013",
"created_at": "2022-09-04T14:39:11.859641Z",
"structure_string": "Li2 V2 Cr2 P4 H4 O20\n1.0\n5.208198 0.000000 0.000000\n-2.492084 6.933405 0.000000\n-1.209491 -3.289736 9.867195\nLi V Cr P H O\n2 2 2 4 4 20\ndirect\n0.575619 0.647651 0.792404 Li\n0.424381 0.352349 0.207596 Li\n0.000000 0.500000 0.000000 V\n0.500000 0.000000 0.500000 V\n0.000000 0.000000 0.000000 Cr\n0.500000 0.500000 0.500000 Cr\n0.498755 0.046423 0.823475 P\n0.997221 0.445902 0.675277 P\n0.002779 0.554098 0.324723 P\n0.501245 0.953577 0.176525 P\n0.323232 0.314835 0.968091 H\n0.164322 0.175573 0.513222 H\n0.835678 0.824427 0.486778 H\n0.676768 0.685165 0.031909 H\n0.822878 0.696395 0.978354 O\n0.637917 0.282081 0.903934 O\n0.116707 0.482189 0.828395 O\n0.247084 0.950542 0.878782 O\n0.711256 0.945325 0.837043 O\n0.775802 0.539509 0.666250 O\n0.256714 0.555194 0.626350 O\n0.399656 0.020464 0.672468 O\n0.877425 0.215225 0.594092 O\n0.344186 0.203546 0.484699 O\n0.655814 0.796454 0.515301 O\n0.122575 0.784775 0.405908 O\n0.600344 0.979536 0.327532 O\n0.743286 0.444806 0.373650 O\n0.224198 0.460491 0.333750 O\n0.288744 0.054675 0.162957 O\n0.752916 0.049458 0.121218 O\n0.883293 0.517811 0.171605 O\n0.362083 0.717919 0.096066 O\n0.177122 0.303605 0.021646 O\n",
"nsites": 34,
"nelements": 6,
"elements": [
"Li",
"V",
"Cr",
"P",
"H",
"O"
],
"chemical_system": "Cr-H-Li-O-P-V",
"density": 3.11160527888524,
"density_atomic": 0.09542257903170544,
"volume": 356.30979947317337,
"volume_molar": 6.311022842925953,
"formula_full": "Li2 V2 Cr2 P4 H4 O20",
"formula_reduced": "LiVCrP2(HO5)2",
"formula_anonymous": "ABCD2E2F10",
"energy": -257.07662721,
"energy_per_atom": -7.561077270882354,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -235.93862721,
"band_gap": 1.1987,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.9993935,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:43.084000Z",
"spacegroup": 2
}
]
}