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{
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"formula_full": "Li4 V4 Si4 O16",
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{
"id": "mp-545619",
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"structure_string": "Hg1 O1\n1.0\n0.000000 2.466883 2.466883\n2.466883 0.000000 2.466883\n2.466883 2.466883 0.000000\nHg O\n1 1\ndirect\n0.000000 0.000000 0.000000 Hg\n0.500000 0.500000 0.500000 O\n",
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{
"id": "mp-1236205",
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"structure_string": "Li1 Al4 Zn2 O8\n1.0\n5.747650 -0.074999 -0.002708\n2.805881 5.268581 -0.144481\n2.849963 1.597981 4.729195\nLi Al Zn O\n1 4 2 8\ndirect\n0.000000 0.500000 0.000000 Li\n0.140390 0.050722 0.140390 Al\n0.500000 0.500000 0.500000 Al\n0.500000 0.000000 0.500000 Al\n0.859610 0.949278 0.859610 Al\n0.000000 0.500000 0.500000 Zn\n0.500000 0.500000 0.000000 Zn\n0.263558 0.201440 0.263558 O\n0.269870 0.245873 0.741377 O\n0.279289 0.700287 0.279289 O\n0.741377 0.245873 0.269870 O\n0.258623 0.754127 0.730130 O\n0.720711 0.299713 0.720711 O\n0.730130 0.754127 0.258623 O\n0.736442 0.798560 0.736442 O\n",
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"volume": 145.5909021363813,
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"formula_full": "Li1 Al4 Zn2 O8",
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"spacegroup": 12
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{
"id": "mp-1208467",
"created_at": "2022-09-04T14:40:11.909915Z",
"structure_string": "Tb8 Al2\n1.0\n-5.595853 -5.595853 0.000000\n-5.595853 0.000000 -5.595853\n0.000000 -5.595853 -5.595853\nTb Al\n8 2\ndirect\n0.606732 0.606732 0.606732 Tb\n0.179805 0.606732 0.606732 Tb\n0.606732 0.179805 0.606732 Tb\n0.570195 0.143268 0.143268 Tb\n0.143268 0.143268 0.143268 Tb\n0.606732 0.606732 0.179805 Tb\n0.143268 0.570195 0.143268 Tb\n0.143268 0.143268 0.570195 Tb\n0.000000 0.000000 0.000000 Al\n0.750000 0.750000 0.750000 Al\n",
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{
"id": "mp-1178416",
"created_at": "2022-09-04T14:40:27.738737Z",
"structure_string": "Cr2 O2\n1.0\n3.046290 -0.337854 -0.521914\n1.230536 2.806972 0.521879\n0.896459 -1.552718 5.081963\nCr O\n2 2\ndirect\n0.600062 0.400036 0.399988 Cr\n0.099964 0.899936 0.899988 Cr\n0.586793 0.886919 0.150013 O\n0.613080 0.913209 0.650011 O\n",
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{
"id": "mp-1038364",
"created_at": "2022-09-04T14:40:10.791511Z",
"structure_string": "Hf1 Mg30 B1 O31\n1.0\n8.566684 0.000000 0.000000\n0.000000 8.597922 0.000000\n0.000000 0.000000 8.600985\nHf Mg B O\n1 30 1 31\ndirect\n0.014212 0.000000 0.500000 Hf\n0.000055 0.500000 0.000000 Mg\n0.998120 0.500000 0.500000 Mg\n0.500443 0.000000 0.000000 Mg\n0.500065 0.000000 0.500000 Mg\n0.500021 0.500000 0.000000 Mg\n0.500336 0.500000 0.500000 Mg\n0.999971 0.254254 0.242539 Mg\n0.999971 0.254254 0.757461 Mg\n0.999971 0.745746 0.242539 Mg\n0.999971 0.745746 0.757461 Mg\n0.499807 0.250619 0.248557 Mg\n0.499807 0.250619 0.751443 Mg\n0.499807 0.749381 0.248557 Mg\n0.499807 0.749381 0.751443 Mg\n0.254495 0.000000 0.240866 Mg\n0.254495 0.000000 0.759134 Mg\n0.250508 0.500000 0.247621 Mg\n0.250508 0.500000 0.752379 Mg\n0.747272 0.000000 0.243880 Mg\n0.747272 0.000000 0.756120 Mg\n0.749422 0.500000 0.248630 Mg\n0.749422 0.500000 0.751370 Mg\n0.248544 0.249326 0.000000 Mg\n0.252090 0.255084 0.500000 Mg\n0.248544 0.750674 0.000000 Mg\n0.252090 0.744916 0.500000 Mg\n0.751451 0.248242 0.000000 Mg\n0.747137 0.252502 0.500000 Mg\n0.751451 0.751758 0.000000 Mg\n0.747137 0.747498 0.500000 Mg\n0.999773 0.000000 0.000000 B\n0.265029 0.000000 0.000000 O\n0.251996 0.500000 0.000000 O\n0.249811 0.500000 0.500000 O\n0.735863 0.000000 0.000000 O\n0.749613 0.000000 0.500000 O\n0.747948 0.500000 0.000000 O\n0.747819 0.500000 0.500000 O\n0.249204 0.251612 0.247086 O\n0.249204 0.251612 0.752914 O\n0.249204 0.748388 0.247086 O\n0.249204 0.748388 0.752914 O\n0.750853 0.248569 0.249499 O\n0.750853 0.248569 0.750501 O\n0.750853 0.751431 0.249499 O\n0.750853 0.751431 0.750501 O\n0.000095 0.000000 0.263939 O\n0.000095 0.000000 0.736061 O\n0.999613 0.500000 0.252456 O\n0.999613 0.500000 0.747544 O\n0.500049 0.000000 0.252875 O\n0.500049 0.000000 0.747125 O\n0.500340 0.500000 0.251157 O\n0.500340 0.500000 0.748843 O\n0.999517 0.264773 0.000000 O\n0.993506 0.255833 0.500000 O\n0.999517 0.735227 0.000000 O\n0.993506 0.744167 0.500000 O\n0.500346 0.251703 0.000000 O\n0.500395 0.250724 0.500000 O\n0.500346 0.748297 0.000000 O\n0.500395 0.749276 0.500000 O\n",
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{
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"structure_string": "Na3 Sm7 Cl24\n1.0\n3.775324 -6.539053 0.000000\n3.775324 6.539053 0.000000\n0.000000 0.000000 16.764436\nNa Sm Cl\n3 7 24\ndirect\n0.000000 0.000000 0.500000 Na\n0.666667 0.333333 0.388357 Na\n0.666667 0.333333 0.611643 Na\n0.000000 0.000000 0.752282 Sm\n0.000000 0.000000 0.000000 Sm\n0.000000 0.000000 0.247718 Sm\n0.333333 0.666667 0.876775 Sm\n0.333333 0.666667 0.123225 Sm\n0.333333 0.666667 0.374407 Sm\n0.333333 0.666667 0.625593 Sm\n0.971737 0.244987 0.876709 Cl\n0.971737 0.244987 0.123291 Cl\n0.981089 0.253688 0.368078 Cl\n0.981089 0.253688 0.631922 Cl\n0.755013 0.726750 0.876709 Cl\n0.755013 0.726750 0.123291 Cl\n0.746312 0.727401 0.368078 Cl\n0.746312 0.727401 0.631922 Cl\n0.058103 0.636247 0.753345 Cl\n0.059556 0.637298 0.000000 Cl\n0.058103 0.636247 0.246655 Cl\n0.049354 0.612020 0.500000 Cl\n0.273250 0.028263 0.876709 Cl\n0.273250 0.028263 0.123291 Cl\n0.272599 0.018911 0.368078 Cl\n0.272599 0.018911 0.631922 Cl\n0.578144 0.941897 0.753345 Cl\n0.577741 0.940444 0.000000 Cl\n0.578144 0.941897 0.246655 Cl\n0.562666 0.950646 0.500000 Cl\n0.363753 0.421856 0.753345 Cl\n0.362702 0.422259 0.000000 Cl\n0.363753 0.421856 0.246655 Cl\n0.387980 0.437334 0.500000 Cl\n",
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{
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{
"id": "mp-777267",
"created_at": "2022-09-04T14:40:08.580828Z",
"structure_string": "Li8 V6 O2 F22\n1.0\n-5.302962 0.000000 0.000000\n0.070270 5.510297 0.000000\n-0.033254 -2.608518 -15.962848\nLi V O F\n8 6 2 22\ndirect\n0.314584 0.133791 0.823712 Li\n0.011813 0.092543 0.225363 Li\n0.540411 0.078003 0.110303 Li\n0.683666 0.520844 0.507947 Li\n0.835047 0.711782 0.839968 Li\n0.481612 0.551148 0.232590 Li\n0.958149 0.640920 0.116436 Li\n0.203115 0.976317 0.487124 Li\n0.520089 0.170911 0.334240 V\n0.991611 0.015243 0.007949 V\n0.000249 0.332700 0.666149 V\n0.495269 0.506871 0.997639 V\n0.988555 0.641303 0.332783 V\n0.500358 0.832641 0.666274 V\n0.886756 0.989044 0.113895 O\n0.805288 0.345575 0.303046 O\n0.802465 0.020253 0.647349 F\n0.661442 0.184976 0.983954 F\n0.297061 0.144153 0.700619 F\n0.581128 0.201956 0.452642 F\n0.907540 0.397878 0.781870 F\n0.374640 0.153440 0.216029 F\n0.092334 0.271280 0.550680 F\n0.405003 0.449348 0.884075 F\n0.702911 0.520948 0.632460 F\n0.812093 0.681499 0.964944 F\n0.171654 0.344669 0.034735 F\n0.323320 0.488066 0.354536 F\n0.198275 0.646293 0.687221 F\n0.612885 0.517076 0.116121 F\n0.578365 0.877171 0.785339 F\n0.918741 0.713977 0.451607 F\n0.423980 0.787910 0.547866 F\n0.131404 0.644988 0.218020 F\n0.083575 0.968469 0.885651 F\n0.690978 0.836302 0.294331 F\n0.328403 0.827490 0.032295 F\n0.196021 0.974622 0.358137 F\n",
"nsites": 38,
"nelements": 4,
"elements": [
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"O",
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],
"chemical_system": "F-Li-O-V",
"density": 2.8876288619377073,
"density_atomic": 0.0814666195609621,
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"formula_full": "Li8 V6 O2 F22",
"formula_reduced": "Li4V3OF11",
"formula_anonymous": "AB3C4D11",
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"formation_energy": null,
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"updated_at": "2021-11-28T01:34:54.282000Z",
"spacegroup": 1
},
{
"id": "mp-729930",
"created_at": "2022-09-04T14:40:08.660880Z",
"structure_string": "Li16 Ti8 O24\n1.0\n5.915075 0.000000 0.000000\n-0.074112 5.916954 0.000000\n-2.885925 -2.981147 12.554716\nLi Ti O\n16 8 24\ndirect\n0.623228 0.876462 0.751607 Li\n0.132724 0.375334 0.582123 Li\n0.629887 0.870610 0.413932 Li\n0.627151 0.373735 0.750192 Li\n0.121026 0.376318 0.252396 Li\n0.123845 0.871605 0.583065 Li\n0.626659 0.383277 0.414608 Li\n0.630494 0.877892 0.081474 Li\n0.123049 0.878945 0.083768 Li\n0.131141 0.381600 0.912713 Li\n0.111042 0.872050 0.252196 Li\n0.626792 0.876763 0.250054 Li\n0.121019 0.874494 0.751049 Li\n0.141059 0.880312 0.912554 Li\n0.628061 0.878570 0.914883 Li\n0.132699 0.882067 0.412032 Li\n0.632377 0.372941 0.257577 Ti\n0.618857 0.378973 0.909010 Ti\n0.625623 0.375071 0.083328 Ti\n0.126651 0.380350 0.082758 Ti\n0.630764 0.376062 0.583480 Ti\n0.107735 0.347294 0.757231 Ti\n0.623428 0.879220 0.581661 Ti\n0.146446 0.407522 0.408181 Ti\n0.848817 0.624907 0.582300 O\n0.375356 0.148619 0.407752 O\n0.860967 0.613209 0.247085 O\n0.863572 0.133430 0.580237 O\n0.876477 0.156044 0.083366 O\n0.354536 0.606267 0.418124 O\n0.374961 0.147835 0.080797 O\n0.376680 0.603166 0.924428 O\n0.847133 0.596434 0.929422 O\n0.875809 0.151640 0.241591 O\n0.900377 0.150594 0.746497 O\n0.377882 0.150469 0.741310 O\n0.876393 0.606971 0.085411 O\n0.375102 0.598965 0.082883 O\n0.390267 0.141873 0.918999 O\n0.389982 0.618434 0.585184 O\n0.880270 0.152520 0.907804 O\n0.866857 0.116824 0.428730 O\n0.876176 0.604975 0.758466 O\n0.385234 0.634652 0.736418 O\n0.404771 0.126093 0.582962 O\n0.371657 0.601068 0.258167 O\n0.875124 0.600590 0.424527 O\n0.404511 0.157671 0.237349 O\n",
"nsites": 48,
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"elements": [
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"Ti",
"O"
],
"chemical_system": "Li-O-Ti",
"density": 3.3179297894226436,
"density_atomic": 0.10923854219846342,
"volume": 439.4053512064827,
"volume_molar": 5.5128351576305725,
"formula_full": "Li16 Ti8 O24",
"formula_reduced": "Li2TiO3",
"formula_anonymous": "AB2C3",
"energy": -295.78790473,
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"updated_at": "2021-11-28T01:34:50.979000Z",
"spacegroup": 2
}
]
}