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{
"id": "jvasp-88680",
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{
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"structure_string": "Li3 Ti3 Mn3 F18\n1.0\n8.762014 0.000000 -0.000000\n-4.381007 7.588127 0.000000\n-0.000000 0.000000 4.713686\nLi Ti Mn F\n3 3 3 18\ndirect\n0.000000 0.000000 0.000000 Li\n0.333333 0.666667 0.497135 Li\n0.666667 0.333333 0.502866 Li\n-0.000000 0.311440 0.500000 Ti\n0.688560 0.688560 0.500000 Ti\n0.311440 -0.000000 0.500000 Ti\n0.642926 -0.000000 0.000000 Mn\n0.357074 0.357074 0.000000 Mn\n-0.000000 0.642926 0.000000 Mn\n0.890124 0.779711 0.237556 F\n0.220290 0.110414 0.237556 F\n0.777614 0.218362 0.727276 F\n0.781638 0.559252 0.727276 F\n0.440748 0.222386 0.727276 F\n0.218361 0.777615 0.272724 F\n0.533209 0.111206 0.269924 F\n0.888794 0.422003 0.269924 F\n0.111206 0.533210 0.730076 F\n0.422003 0.888795 0.730076 F\n0.577997 0.466791 0.269924 F\n0.779710 0.890125 0.762445 F\n0.559252 0.781639 0.272724 F\n0.110414 0.220290 0.762445 F\n0.889586 0.109876 0.237556 F\n0.109876 0.889586 0.762445 F\n0.222385 0.440748 0.272724 F\n0.466790 0.577997 0.730076 F\n",
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{
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"structure_string": "Li1 Fe1 O1 F1\n1.0\n0.000000 2.870668 -0.000082\n2.870659 0.000000 0.000000\n0.000000 -0.000180 -4.612270\nLi Fe O F\n1 1 1 1\ndirect\n0.015292 0.500000 0.746684 Li\n0.515100 0.000000 0.246193 Fe\n0.015116 0.500000 0.245803 O\n0.515271 0.000000 0.746030 F\n",
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{
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{
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"updated_at": "2022-09-04T14:36:05.807224Z",
"structure_string": "Li3 Fe4 B4 O12\n1.0\n-5.207540 0.008542 0.054497\n2.592297 4.489021 -0.127999\n0.040368 -0.029243 -9.807383\nLi Fe B O\n3 4 4 12\ndirect\n0.009017 0.343818 0.354166 Li\n0.986050 0.346560 0.827134 Li\n0.994021 0.657288 0.105518 Li\n0.338943 0.313105 0.622373 Fe\n0.322509 0.005943 0.859503 Fe\n0.664824 0.988758 0.122909 Fe\n0.675780 0.677383 0.370183 Fe\n0.669996 0.678166 0.876635 B\n0.673791 0.985650 0.621313 B\n0.328779 0.001151 0.366416 B\n0.325829 0.322159 0.121600 B\n0.596027 0.576407 0.150143 O\n0.601641 0.022701 0.339245 O\n0.925819 0.660893 0.886658 O\n0.071564 0.735519 0.351466 O\n0.941328 0.240719 0.633805 O\n0.649736 0.724147 0.575902 O\n0.417800 0.988521 0.658851 O\n0.401732 0.429977 0.841568 O\n0.676937 0.944342 0.905393 O\n0.325348 0.065019 0.084680 O\n0.067178 0.330089 0.135384 O\n0.324086 0.257204 0.402437 O\n",
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"structure_string": "Li12 Al4 Si4 O20\n1.0\n5.347184 0.000000 0.000000\n0.000000 15.540792 0.000000\n0.000000 0.000000 4.822269\nLi Al Si O\n12 4 4 20\ndirect\n0.172924 0.696714 0.897669 Li\n0.170947 0.095799 0.897046 Li\n0.829053 0.904201 0.397045 Li\n0.329053 0.595799 0.397045 Li\n0.663611 0.995391 0.894667 Li\n0.336388 0.004609 0.394667 Li\n0.670946 0.404201 0.897046 Li\n0.163611 0.504608 0.894667 Li\n0.672924 0.803286 0.897669 Li\n0.327076 0.196714 0.397669 Li\n0.827075 0.303286 0.397669 Li\n0.836388 0.495391 0.394667 Li\n0.330541 0.800051 0.398516 Al\n0.830541 0.699949 0.398516 Al\n0.169458 0.300051 0.898516 Al\n0.669458 0.199949 0.898516 Al\n0.834203 0.097680 0.394862 Si\n0.165796 0.902320 0.894862 Si\n0.665796 0.597680 0.894862 Si\n0.334203 0.402320 0.394862 Si\n0.350762 0.208843 0.806901 O\n0.649238 0.791157 0.306901 O\n0.189378 0.891649 0.240906 O\n0.810621 0.108350 0.740907 O\n0.310621 0.391650 0.740907 O\n0.689378 0.608350 0.240906 O\n0.313332 0.813644 0.768445 O\n0.686667 0.186356 0.268444 O\n0.186667 0.313644 0.268444 O\n0.813332 0.686356 0.768445 O\n0.125363 0.102331 0.300011 O\n0.625363 0.397669 0.300011 O\n0.374637 0.602331 0.800011 O\n0.313833 0.987905 0.796479 O\n0.686167 0.012095 0.296479 O\n0.186167 0.487905 0.296479 O\n0.813832 0.512095 0.796479 O\n0.850761 0.291157 0.806901 O\n0.874636 0.897669 0.800011 O\n0.149238 0.708843 0.306901 O\n",
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"id": "jvasp-85753",
"created_at": "2022-09-04T14:35:51.723903Z",
"updated_at": "2022-09-04T14:35:51.723930Z",
"structure_string": "Na3 Li3 C3 O9\n1.0\n7.910079 -0.000000 -0.000000\n-3.955039 6.850329 0.000000\n0.000000 0.000000 4.560892\nNa Li C O\n3 3 3 9\ndirect\n0.666667 0.333333 0.000000 Na\n0.333333 0.666667 0.000000 Na\n0.000000 0.000000 0.500000 Na\n0.493998 0.506002 0.500000 Li\n0.012006 0.506002 0.500000 Li\n0.493998 0.987994 0.500000 Li\n0.000000 0.000000 0.000000 C\n0.666667 0.333333 0.500000 C\n0.333333 0.666667 0.500000 C\n0.644050 0.822025 0.000000 O\n0.488264 0.511736 0.000000 O\n0.177975 0.355950 0.000000 O\n0.905242 0.810483 0.000000 O\n0.023471 0.511736 0.000000 O\n0.905242 0.094759 0.000000 O\n0.488264 0.976529 0.000000 O\n0.177975 0.822025 0.000000 O\n0.189517 0.094759 0.000000 O\n",
"nsites": 18,
"nelements": 4,
"elements": [
"Na",
"Li",
"C",
"O"
],
"chemical_system": "C-Li-Na-O",
"density": 1.812924003976348,
"density_atomic": 0.07283338017785485,
"volume": 247.1394291469798,
"volume_molar": 8.268380164828661,
"formula_full": "Na3 Li3 C3 O9",
"formula_reduced": "NaLiCO3",
"formula_anonymous": "ABCD3",
"energy_above_hull": 2.4927415833333333,
"spacegroup": 187
}
]
}