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{
"id": "mp-1214503",
"created_at": "2022-09-04T14:41:11.866606Z",
"structure_string": "Ba6 Zr2 F20\n1.0\n5.576836 -6.748209 0.000000\n5.576836 6.748209 0.000000\n0.000000 0.000000 6.191562\nBa Zr F\n6 2 20\ndirect\n0.826561 0.602703 0.750000 Ba\n0.173439 0.397297 0.250000 Ba\n0.397297 0.173439 0.750000 Ba\n0.602703 0.826561 0.250000 Ba\n0.888421 0.111579 0.750000 Ba\n0.111579 0.888421 0.250000 Ba\n0.322154 0.677846 0.750000 Zr\n0.677846 0.322154 0.250000 Zr\n0.138185 0.138185 0.500000 F\n0.861815 0.861815 0.500000 F\n0.861815 0.861815 0.000000 F\n0.138185 0.138185 0.000000 F\n0.115132 0.651219 0.540762 F\n0.884868 0.348781 0.459238 F\n0.884868 0.348781 0.040762 F\n0.348781 0.884868 0.959238 F\n0.115132 0.651219 0.959238 F\n0.651219 0.115132 0.040762 F\n0.651219 0.115132 0.459238 F\n0.348781 0.884868 0.540762 F\n0.246290 0.431484 0.750000 F\n0.753710 0.568516 0.250000 F\n0.568516 0.753710 0.750000 F\n0.431484 0.246290 0.250000 F\n0.602490 0.397510 0.541943 F\n0.397510 0.602490 0.458057 F\n0.397510 0.602490 0.041943 F\n0.602490 0.397510 0.958057 F\n",
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{
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"created_at": "2022-09-04T14:40:11.943380Z",
"structure_string": "Li4 Fe4 O8\n1.0\n-2.945212 2.947540 4.256548\n2.945212 -2.947540 4.256548\n2.945212 2.947540 -4.256548\nLi Fe O\n4 4 8\ndirect\n0.000000 0.500000 0.500000 Li\n0.000000 0.500000 0.000000 Li\n0.000000 0.000000 0.500000 Li\n0.500000 0.000000 0.500000 Li\n0.000000 0.000000 0.000000 Fe\n0.500000 0.000000 0.000000 Fe\n0.500000 0.500000 0.500000 Fe\n0.500000 0.500000 0.000000 Fe\n0.726655 0.250000 0.476655 O\n0.258840 0.258840 0.500000 O\n0.258840 0.758840 0.000000 O\n0.273345 0.750000 0.523345 O\n0.748374 0.750000 0.998374 O\n0.741160 0.741160 0.500000 O\n0.741160 0.241160 0.000000 O\n0.251626 0.250000 0.001626 O\n",
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"volume": 147.80658919579477,
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"formula_full": "Li4 Fe4 O8",
"formula_reduced": "LiFeO2",
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"spacegroup": 74
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{
"id": "mp-1035508",
"created_at": "2022-09-04T14:40:11.977658Z",
"structure_string": "Mg14 Cd1 Fe1 O16\n1.0\n8.612702 0.000000 0.000000\n0.000000 8.612702 0.000000\n0.000000 0.000000 4.311195\nMg Cd Fe O\n14 1 1 16\ndirect\n0.000000 0.500000 0.000000 Mg\n0.500000 0.000000 0.000000 Mg\n0.000000 0.249585 0.500000 Mg\n0.000000 0.750415 0.500000 Mg\n0.500000 0.244775 0.500000 Mg\n0.500000 0.755225 0.500000 Mg\n0.249585 0.000000 0.500000 Mg\n0.244775 0.500000 0.500000 Mg\n0.750415 0.000000 0.500000 Mg\n0.755225 0.500000 0.500000 Mg\n0.248186 0.248186 0.000000 Mg\n0.248186 0.751814 0.000000 Mg\n0.751814 0.248186 0.000000 Mg\n0.751814 0.751814 0.000000 Mg\n0.500000 0.500000 0.000000 Cd\n0.000000 0.000000 0.000000 Fe\n0.251849 0.000000 0.000000 O\n0.235013 0.500000 0.000000 O\n0.748151 0.000000 0.000000 O\n0.764987 0.500000 0.000000 O\n0.250419 0.250419 0.500000 O\n0.250419 0.749581 0.500000 O\n0.749581 0.250419 0.500000 O\n0.749581 0.749581 0.500000 O\n0.000000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.500000 0.500000 0.500000 O\n0.000000 0.251849 0.000000 O\n0.000000 0.748151 0.000000 O\n0.500000 0.235013 0.000000 O\n0.500000 0.764987 0.000000 O\n",
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"formula_full": "Mg14 Cd1 Fe1 O16",
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"updated_at": "2021-11-28T01:34:52.156000Z",
"spacegroup": 123
},
{
"id": "mp-1235309",
"created_at": "2022-09-04T14:40:12.466084Z",
"structure_string": "Li1 Ho2 Cu1 Si4 O12\n1.0\n4.992121 -0.018374 0.415347\n1.399943 6.310046 3.127624\n-0.014960 0.066298 7.963307\nLi Ho Cu Si O\n1 2 1 4 12\ndirect\n0.500000 0.000000 0.000000 Li\n0.011913 0.785185 0.427574 Ho\n0.988087 0.214815 0.572426 Ho\n0.000000 0.000000 0.000000 Cu\n0.581189 0.595931 0.213072 Si\n0.418811 0.404069 0.786928 Si\n0.427083 0.186784 0.220641 Si\n0.572917 0.813216 0.779359 Si\n0.304247 0.772461 0.204064 O\n0.695753 0.227539 0.795936 O\n0.296469 0.308362 0.002553 O\n0.703531 0.691638 0.997447 O\n0.188912 0.444445 0.634733 O\n0.811088 0.555555 0.365267 O\n0.306098 0.988278 0.786022 O\n0.693902 0.011722 0.213978 O\n0.518211 0.359014 0.276400 O\n0.481789 0.640986 0.723600 O\n0.196884 0.085489 0.368484 O\n0.803116 0.914511 0.631516 O\n",
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"elements": [
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"chemical_system": "Cu-Ho-Li-O-Si",
"density": 4.678803581967346,
"density_atomic": 0.0799691099688442,
"volume": 250.0965686349637,
"volume_molar": 7.530583699563762,
"formula_full": "Li1 Ho2 Cu1 Si4 O12",
"formula_reduced": "LiHo2Cu(SiO3)4",
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"updated_at": "2021-11-28T01:34:49.866000Z",
"spacegroup": 2
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{
"id": "mp-647532",
"created_at": "2022-09-04T14:40:12.499896Z",
"structure_string": "Eu10 P6 Cl2 O24\n1.0\n4.984329 -8.633111 0.000000\n4.984329 8.633111 0.000000\n0.000000 0.000000 7.204706\nEu P Cl O\n10 6 2 24\ndirect\n0.333333 0.666667 0.998531 Eu\n0.745855 0.754543 0.750000 Eu\n0.254145 0.245457 0.250000 Eu\n0.991312 0.745855 0.250000 Eu\n0.754543 0.008688 0.250000 Eu\n0.666667 0.333333 0.001469 Eu\n0.245457 0.991312 0.750000 Eu\n0.008688 0.254145 0.750000 Eu\n0.333333 0.666667 0.501469 Eu\n0.666667 0.333333 0.498531 Eu\n0.372089 0.964649 0.250000 P\n0.407440 0.372089 0.750000 P\n0.035351 0.407440 0.250000 P\n0.592560 0.627911 0.250000 P\n0.627911 0.035351 0.750000 P\n0.964649 0.592560 0.750000 P\n0.000000 0.000000 0.000000 Cl\n0.000000 0.000000 0.500000 Cl\n0.266047 0.908452 0.424789 O\n0.266047 0.908452 0.075211 O\n0.117978 0.588084 0.250000 O\n0.478666 0.144199 0.250000 O\n0.642405 0.733953 0.075211 O\n0.855801 0.334467 0.250000 O\n0.144199 0.665533 0.750000 O\n0.588084 0.470106 0.750000 O\n0.733953 0.091548 0.924789 O\n0.529894 0.117978 0.750000 O\n0.470106 0.882022 0.250000 O\n0.908452 0.642405 0.924789 O\n0.357595 0.266047 0.924789 O\n0.091548 0.357595 0.075211 O\n0.521334 0.855801 0.750000 O\n0.357595 0.266047 0.575211 O\n0.411916 0.529894 0.250000 O\n0.334467 0.478666 0.750000 O\n0.733953 0.091548 0.575211 O\n0.908452 0.642405 0.575211 O\n0.642405 0.733953 0.424789 O\n0.665533 0.521334 0.250000 O\n0.882022 0.411916 0.750000 O\n0.091548 0.357595 0.424789 O\n",
"nsites": 42,
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"elements": [
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],
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"formula_full": "Eu10 P6 Cl2 O24",
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},
{
"id": "mp-1224904",
"created_at": "2022-09-04T14:40:12.514056Z",
"structure_string": "Ga2 Fe1 P3 O12\n1.0\n2.491393 4.360250 0.000000\n-2.491393 4.360250 0.000000\n0.000000 0.022282 11.282663\nGa Fe P O\n2 1 3 12\ndirect\n0.541535 0.000278 0.665106 Ga\n0.999722 0.458465 0.334894 Ga\n0.453856 0.546144 0.000000 Fe\n0.458327 0.541673 0.500000 P\n0.543009 0.002140 0.169323 P\n0.997860 0.456991 0.830677 P\n0.588263 0.314754 0.605765 O\n0.316142 0.094688 0.275059 O\n0.088738 0.587568 0.936943 O\n0.685246 0.411737 0.394235 O\n0.905312 0.683858 0.724941 O\n0.412432 0.911262 0.063057 O\n0.409828 0.857367 0.540351 O\n0.859633 0.727462 0.207863 O\n0.732053 0.406930 0.870006 O\n0.142633 0.590172 0.459649 O\n0.272538 0.140367 0.792137 O\n0.593070 0.267947 0.129994 O\n",
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"formula_full": "Ga2 Fe1 P3 O12",
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{
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"structure_string": "Ba12 C4 Cl16 O12\n1.0\n8.513624 0.000000 0.000000\n0.000000 9.655199 0.000000\n0.000000 0.000000 12.587363\nBa C Cl O\n12 4 16 12\ndirect\n0.455381 0.750000 0.533807 Ba\n0.955381 0.750000 0.966193 Ba\n0.544619 0.250000 0.466193 Ba\n0.044619 0.250000 0.033807 Ba\n0.552003 0.991350 0.179943 Ba\n0.052003 0.508650 0.320057 Ba\n0.447997 0.491350 0.820057 Ba\n0.947997 0.008650 0.679943 Ba\n0.447997 0.008650 0.820057 Ba\n0.947997 0.491350 0.679943 Ba\n0.552003 0.508650 0.179943 Ba\n0.052003 0.991350 0.320057 Ba\n0.221259 0.750000 0.787331 C\n0.721259 0.750000 0.712669 C\n0.778741 0.250000 0.212669 C\n0.278741 0.250000 0.287331 C\n0.546114 0.750000 0.986199 Cl\n0.046114 0.750000 0.513801 Cl\n0.453886 0.250000 0.013801 Cl\n0.953886 0.250000 0.486199 Cl\n0.339445 0.750000 0.295025 Cl\n0.839445 0.750000 0.204975 Cl\n0.660555 0.250000 0.704975 Cl\n0.160555 0.250000 0.795025 Cl\n0.697721 0.540818 0.422768 Cl\n0.197721 0.959182 0.077232 Cl\n0.302279 0.040818 0.577232 Cl\n0.802279 0.459182 0.922768 Cl\n0.302279 0.459182 0.577232 Cl\n0.802279 0.040818 0.922768 Cl\n0.697721 0.959182 0.422768 Cl\n0.197721 0.540818 0.077232 Cl\n0.156391 0.632442 0.812636 O\n0.656391 0.867558 0.687364 O\n0.843609 0.132442 0.187364 O\n0.343609 0.367558 0.312636 O\n0.843609 0.367558 0.187364 O\n0.343609 0.132442 0.312636 O\n0.156391 0.867558 0.812636 O\n0.656391 0.632442 0.687364 O\n0.358035 0.750000 0.741738 O\n0.858035 0.750000 0.758262 O\n0.641965 0.250000 0.258262 O\n0.141965 0.250000 0.241738 O\n",
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"volume": 1034.6904768581294,
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"formula_full": "Ba12 C4 Cl16 O12",
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{
"id": "mp-863705",
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"structure_string": "Pm2 Mg1 Ga1\n1.0\n0.000000 3.747205 3.747205\n3.747205 0.000000 3.747205\n3.747205 3.747205 0.000000\nPm Mg Ga\n2 1 1\ndirect\n0.750000 0.750000 0.750000 Pm\n0.250000 0.250000 0.250000 Pm\n0.000000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 Ga\n",
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{
"id": "mp-1043752",
"created_at": "2022-09-04T14:40:11.952496Z",
"structure_string": "Sr4 Al2 Cr2 Cu4 O14\n1.0\n11.483186 3.826770 0.000000\n-11.483186 3.826770 0.000000\n0.000000 3.743271 3.870169\nSr Al Cr Cu O\n4 2 2 4 14\ndirect\n0.661469 0.872187 0.972805 Sr\n0.338015 0.128637 0.007863 Sr\n0.128637 0.338015 0.007863 Sr\n0.872187 0.661469 0.972805 Sr\n0.002164 0.502974 0.986795 Al\n0.502974 0.002164 0.986795 Al\n0.309593 0.309593 0.466603 Cr\n0.676812 0.676812 0.603283 Cr\n0.554757 0.943849 0.487595 Cu\n0.446533 0.061143 0.482599 Cu\n0.061143 0.446533 0.482599 Cu\n0.943849 0.554757 0.487595 Cu\n0.637356 0.637356 0.981622 O\n0.364601 0.364601 0.788454 O\n0.731061 0.124186 0.631175 O\n0.269250 0.876715 0.983985 O\n0.876715 0.269250 0.983985 O\n0.124186 0.731061 0.631175 O\n0.383882 0.773494 0.332574 O\n0.619297 0.231679 0.985304 O\n0.231679 0.619297 0.985304 O\n0.773494 0.383882 0.332574 O\n0.131355 0.282728 0.514987 O\n0.867038 0.726299 0.412795 O\n0.726299 0.867038 0.412795 O\n0.282728 0.131355 0.514987 O\n",
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"formula_full": "Sr4 Al2 Cr2 Cu4 O14",
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],
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"formula_full": "Ho1 Ta3",
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{
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"structure_string": "Co10 Sb2 O16\n1.0\n1.748606 4.909487 3.015269\n0.007284 0.007555 6.014090\n9.028127 -5.008759 3.011282\nCo Sb O\n10 2 16\ndirect\n0.686394 0.132658 0.547250 Co\n0.813606 0.867342 0.952750 Co\n0.250000 0.500000 0.750000 Co\n0.750000 0.000000 0.250000 Co\n0.250000 0.500000 0.250000 Co\n0.187474 0.133485 0.047202 Co\n0.312527 0.866515 0.452798 Co\n0.750000 0.500000 0.250000 Co\n0.250000 0.000000 0.750000 Co\n0.750000 0.500000 0.750000 Co\n0.501109 0.500521 0.999903 Sb\n0.998891 0.499479 0.500098 Sb\n0.630606 0.245562 0.351184 O\n0.131100 0.277297 0.851041 O\n0.869393 0.754439 0.148816 O\n0.368899 0.722703 0.648959 O\n0.391984 0.260953 0.121911 O\n0.886700 0.265566 0.621177 O\n0.850968 0.261201 0.119518 O\n0.348839 0.266551 0.619022 O\n0.387906 0.725961 0.120678 O\n0.887386 0.725520 0.621773 O\n0.649032 0.738799 0.380482 O\n0.151161 0.733448 0.880978 O\n0.112094 0.274039 0.379322 O\n0.612615 0.274480 0.878227 O\n0.108016 0.739047 0.378090 O\n0.613299 0.734434 0.878823 O\n",
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{
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"structure_string": "Ho4 Hg2 O8\n1.0\n1.808457 6.828059 0.000000\n-1.808457 6.828059 0.000000\n0.000000 5.457817 8.519931\nHo Hg O\n4 2 8\ndirect\n0.881084 0.881084 0.462871 Ho\n0.118916 0.118916 0.537129 Ho\n0.658872 0.658872 0.199916 Ho\n0.341128 0.341128 0.800084 Ho\n0.613672 0.613672 0.838140 Hg\n0.386328 0.386328 0.161860 Hg\n0.082186 0.082186 0.347412 O\n0.917814 0.917814 0.652588 O\n0.268154 0.268154 0.611661 O\n0.731846 0.731846 0.388339 O\n0.703458 0.703458 0.945660 O\n0.296542 0.296542 0.054340 O\n0.534614 0.534614 0.716750 O\n0.465386 0.465386 0.283250 O\n",
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"density": 9.38256568337717,
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"volume": 210.4124945995184,
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"formula_full": "Ho4 Hg2 O8",
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]
}