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"structure_string": "Ba6 Nd2 Ir4 O18\n1.0\n5.985205 -0.000785 0.076988\n-2.981640 5.189653 0.076988\n-0.016011 -0.027661 14.944945\nBa Nd Ir O\n6 2 4 18\ndirect\n0.997253 0.002750 0.750000 Ba\n0.002749 0.997251 0.250000 Ba\n0.328034 0.660782 0.596722 Ba\n0.671967 0.339218 0.403278 Ba\n0.339218 0.671966 0.903278 Ba\n0.660783 0.328034 0.096722 Ba\n0.000000 0.000000 0.500000 Nd\n0.000000 0.000000 0.000000 Nd\n0.322504 0.654551 0.166006 Ir\n0.677497 0.345449 0.833994 Ir\n0.345449 0.677496 0.333994 Ir\n0.654552 0.322504 0.666006 Ir\n0.495227 0.982198 0.242378 O\n0.504774 0.017803 0.757622 O\n0.201678 0.383551 0.419624 O\n0.798323 0.616449 0.580376 O\n0.616449 0.798322 0.080376 O\n0.383552 0.201678 0.919624 O\n0.493487 0.506514 0.250000 O\n0.506515 0.493486 0.750000 O\n0.846085 0.199806 0.908211 O\n0.845950 0.666256 0.902177 O\n0.666257 0.845949 0.402178 O\n0.333745 0.154052 0.597822 O\n0.153916 0.800194 0.091789 O\n0.982199 0.495227 0.742378 O\n0.199806 0.846084 0.408211 O\n0.800196 0.153917 0.591789 O\n0.154052 0.333744 0.097823 O\n0.017802 0.504773 0.257622 O\n",
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{
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"structure_string": "Ba6 Mg2 Ru4 O18\n1.0\n2.906403 -5.034038 -0.000000\n2.906403 5.034038 0.000000\n-0.000000 0.000000 14.042905\nBa Mg Ru O\n6 2 4 18\ndirect\n0.333332 0.666666 0.589061 Ba\n0.666666 0.333332 0.089061 Ba\n0.666666 0.333332 0.410938 Ba\n0.333332 0.666666 0.910938 Ba\n0.000000 0.000000 0.250000 Ba\n0.000000 0.000000 0.750000 Ba\n0.000000 0.000000 0.000000 Mg\n0.000000 0.000000 0.500000 Mg\n0.333332 0.666666 0.339624 Ru\n0.666666 0.333332 0.839623 Ru\n0.333332 0.666666 0.160376 Ru\n0.666666 0.333332 0.660376 Ru\n0.508097 0.491902 0.750000 O\n0.491902 0.508097 0.250000 O\n0.016196 0.508097 0.250000 O\n0.508097 0.016196 0.750000 O\n0.827207 0.654414 0.915058 O\n0.654414 0.827207 0.415058 O\n0.172791 0.827207 0.415058 O\n0.827207 0.172791 0.915058 O\n0.827207 0.654414 0.584941 O\n0.654414 0.827207 0.084941 O\n0.172791 0.827207 0.084941 O\n0.172792 0.345585 0.415058 O\n0.172792 0.345585 0.084941 O\n0.983803 0.491901 0.750000 O\n0.345585 0.172792 0.584941 O\n0.827207 0.172791 0.584941 O\n0.345585 0.172792 0.915058 O\n0.491901 0.983803 0.250000 O\n",
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{
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"structure_string": "Sr1 Sm1 Ni1 O4\n1.0\n3.624164 -0.016708 -5.561214\n-0.333815 3.608797 -5.561214\n0.015305 0.016708 6.637879\nSr Sm Ni O\n1 1 1 4\ndirect\n0.641490 0.641490 0.000001 Sr\n0.363047 0.363047 0.000001 Sm\n0.003717 0.003717 0.000000 Ni\n0.839771 0.839771 0.000001 O\n0.171562 0.171562 0.000000 O\n0.990205 0.490206 0.500000 O\n0.490206 0.990207 0.500002 O\n",
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"updated_at": "2022-09-04T14:38:10.409370Z",
"structure_string": "Li4 V4 Co2 O12\n1.0\n5.025161 -0.060065 0.000000\n-2.577254 4.314349 -0.000000\n0.000000 -0.000000 10.115940\nLi V Co O\n4 4 2 12\ndirect\n0.174093 0.674093 0.750000 Li\n0.325908 0.825908 0.250000 Li\n0.674093 0.174093 0.750000 Li\n0.825908 0.325908 0.250000 Li\n0.151827 0.848174 0.500000 V\n0.348174 0.651827 0.000000 V\n0.651827 0.348174 0.000000 V\n0.848174 0.151827 0.500000 V\n0.000000 0.000000 0.000000 Co\n0.500001 0.500001 0.500000 Co\n0.503635 0.139518 0.393189 O\n0.852635 0.852635 0.386757 O\n0.360483 -0.003635 0.893189 O\n0.647367 0.647367 0.886757 O\n0.352634 0.352634 0.113243 O\n0.003636 0.639518 0.106811 O\n0.496366 0.860483 0.606811 O\n0.139518 0.503635 0.393189 O\n-0.003635 0.360482 0.893189 O\n0.860483 0.496366 0.606811 O\n0.147366 0.147366 0.613243 O\n0.639518 0.003636 0.106811 O\n",
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{
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"structure_string": "Li5 Co5 O9 F1\n1.0\n4.679163 -0.062567 1.559449\n0.424863 4.696385 1.628216\n0.140525 0.069237 7.577585\nLi Co O F\n5 5 9 1\ndirect\n0.693116 0.494719 0.090509 Li\n0.111329 0.497697 0.306210 Li\n0.498644 0.499537 0.509475 Li\n0.898981 0.512062 0.695340 Li\n0.296732 0.510571 0.899171 Li\n0.601087 0.004701 0.799496 Co\n0.200145 0.005908 0.599865 Co\n0.002154 0.008119 0.995864 Co\n0.393405 0.006238 0.198315 Co\n0.799985 0.017249 0.397286 Co\n0.947876 0.784329 0.844240 O\n0.049661 0.215084 0.152428 O\n0.346225 0.780198 0.043733 O\n0.451018 0.217138 0.351347 O\n0.855569 0.233281 0.564854 O\n0.147469 0.786799 0.446133 O\n0.254106 0.222156 0.755074 O\n0.550680 0.789297 0.642514 O\n0.650016 0.216399 0.958053 O\n0.751781 0.698510 0.250111 F\n",
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"created_at": "2022-09-04T14:38:14.910273Z",
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"structure_string": "Li2 Cr2 Si4 O12\n1.0\n5.149084 0.006831 1.375723\n1.549837 6.249938 0.703486\n0.015434 -0.003337 6.477527\nLi Cr Si O\n2 2 4 12\ndirect\n0.749999 0.255293 0.744707 Li\n0.250000 0.744707 0.255294 Li\n0.750000 0.908521 0.091479 Cr\n0.249999 0.091479 0.908521 Cr\n0.763765 0.792639 0.609098 Si\n0.236234 0.207361 0.390902 Si\n0.263766 0.609098 0.792640 Si\n0.736234 0.390902 0.207361 Si\n0.051243 0.641664 0.642317 O\n0.551242 0.642316 0.641665 O\n0.147017 0.799135 0.970729 O\n0.170647 0.106099 0.631928 O\n0.852982 0.200865 0.029272 O\n0.948756 0.358335 0.357684 O\n0.352982 0.029272 0.200865 O\n0.829352 0.893900 0.368073 O\n0.670648 0.631928 0.106100 O\n0.329352 0.368072 0.893901 O\n0.448757 0.357684 0.358336 O\n0.647017 0.970728 0.799136 O\n",
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"structure_string": "K4 Ti2 Si6 O18\n1.0\n7.572172 -0.019698 1.002666\n0.876080 7.521347 1.002666\n-0.022184 -0.019698 7.638236\nK Ti Si O\n4 2 6 18\ndirect\n0.774899 0.222247 0.991061 K\n0.991059 0.774899 0.222248 K\n0.222247 0.991060 0.774900 K\n0.501133 0.501133 0.501134 K\n0.219052 0.219052 0.219052 Ti\n0.740406 0.740406 0.740407 Ti\n0.441840 0.542382 0.018821 Si\n0.018821 0.441840 0.542382 Si\n0.542382 0.018820 0.441840 Si\n0.887929 0.101373 0.511287 Si\n0.511286 0.887929 0.101374 Si\n0.101374 0.511286 0.887929 Si\n0.246853 0.627945 0.949528 O\n0.005719 0.105046 0.317523 O\n0.430858 0.343947 0.120532 O\n0.120532 0.430858 0.343947 O\n0.676066 0.162145 0.479887 O\n0.550916 0.846656 0.590745 O\n0.631856 0.906362 0.911308 O\n0.590744 0.550916 0.846656 O\n0.479887 0.676066 0.162146 O\n0.911307 0.631855 0.906363 O\n0.846656 0.590744 0.550917 O\n0.627945 0.949527 0.246853 O\n0.949527 0.246852 0.627946 O\n0.343947 0.120531 0.430858 O\n0.162146 0.479887 0.676067 O\n0.105046 0.317523 0.005720 O\n0.906362 0.911307 0.631856 O\n0.317523 0.005719 0.105047 O\n",
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"structure_string": "K2 Na1 As1 Cl6\n1.0\n6.306314 -0.000000 3.640952\n2.102105 5.945650 3.640952\n-0.000000 -0.000000 7.281904\nK Na As Cl\n2 1 1 6\ndirect\n0.749999 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.499999 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 As\n0.757733 0.242266 0.242266 Cl\n0.242266 0.242266 0.757734 Cl\n0.242265 0.757734 0.757734 Cl\n0.242265 0.757734 0.242266 Cl\n0.757733 0.242266 0.757734 Cl\n0.757733 0.757734 0.242266 Cl\n",
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"structure_string": "K2 Al2 C2 O10\n1.0\n6.252472 0.466135 0.000000\n-2.794873 5.612431 0.000000\n0.000000 0.000000 5.943181\nK Al C O\n2 2 2 10\ndirect\n0.376904 0.623097 0.250000 K\n0.623097 0.376904 0.750000 K\n0.000000 0.000000 0.000000 Al\n0.000000 0.000000 0.500000 Al\n0.755291 0.244710 0.250000 C\n0.244710 0.755291 0.750000 C\n0.632794 0.367207 0.250000 O\n0.367207 0.632794 0.750000 O\n0.815916 0.184085 0.057676 O\n0.184085 0.815916 0.942324 O\n0.184085 0.815916 0.557676 O\n0.815916 0.184085 0.442324 O\n0.866785 0.820672 0.250000 O\n0.133215 0.179328 0.750000 O\n0.179328 0.133215 0.250000 O\n0.820672 0.866786 0.750000 O\n",
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{
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{
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"structure_string": "Li4 Al1 Cr3 O8\n1.0\n1.453845 0.839378 4.754534\n5.815128 -0.000624 0.000190\n-2.908105 5.036973 0.000002\nLi Al Cr O\n4 1 3 8\ndirect\n0.997912 0.999611 0.499805 Li\n0.002087 0.000391 0.000196 Li\n-0.000000 0.500001 0.498410 Li\n0.000000 0.500000 0.001590 Li\n0.500000 0.500001 0.250001 Al\n0.499999 0.000001 0.750000 Cr\n0.500000 0.000001 0.250000 Cr\n0.499999 0.500001 0.750000 Cr\n0.273178 0.242169 0.621083 O\n0.722623 0.264241 0.889846 O\n0.278576 0.250902 0.125450 O\n0.722623 0.264239 0.374393 O\n0.277376 0.735762 0.610154 O\n0.726821 0.757834 0.878917 O\n0.277376 0.735762 0.125608 O\n0.721423 0.749100 0.374551 O\n",
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"chemical_system": "Al-Cr-Li-O",
"density": 4.039218911513381,
"density_atomic": 0.11489889360312404,
"volume": 139.25286395938775,
"volume_molar": 5.241252174978524,
"formula_full": "Li4 Al1 Cr3 O8",
"formula_reduced": "Li4AlCr3O8",
"formula_anonymous": "AB3C4D8",
"energy_above_hull": 2.8217220625,
"spacegroup": 12
}
]
}