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{
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"structure_string": "Li4 Cr2 Cu2 O8\n1.0\n6.031987 -0.591754 0.015835\n-0.223506 6.056821 0.015835\n-2.892950 -2.721910 3.971777\nLi Cr Cu O\n4 2 2 8\ndirect\n-0.000000 0.500000 0.500000 Li\n0.500000 0.500000 0.499999 Li\n0.500000 0.000000 -0.000001 Li\n0.499999 0.500000 -0.000001 Li\n-0.000001 0.500000 -0.000001 Cr\n0.500000 0.000000 0.500000 Cr\n0.000000 0.000000 0.500000 Cu\n0.000000 0.000000 0.000000 Cu\n0.264195 0.735809 0.015063 O\n0.271059 0.199265 0.485161 O\n0.264190 0.735803 0.484935 O\n0.800734 0.728940 0.014837 O\n0.199265 0.271060 0.985161 O\n0.735809 0.264196 0.515063 O\n0.728940 0.800734 0.514837 O\n0.735804 0.264191 0.984936 O\n",
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"structure_string": "Ba2 Li2 B18 O30\n1.0\n8.431585 0.003072 1.440367\n1.215687 8.343486 1.440367\n0.003551 0.003072 8.553729\nBa Li B O\n2 2 18 30\ndirect\n0.995741 0.995740 0.995741 Ba\n0.495741 0.495740 0.495741 Ba\n0.234384 0.234384 0.234384 Li\n0.734385 0.734384 0.734385 Li\n0.252148 0.679256 0.820446 B\n0.746845 0.610961 0.078283 B\n0.679256 0.820445 0.252148 B\n0.422597 0.890707 0.752716 B\n0.752716 0.422596 0.890708 B\n0.890708 0.752715 0.422597 B\n0.390708 0.922597 0.252716 B\n0.252716 0.390707 0.922597 B\n0.179256 0.752148 0.320445 B\n0.610961 0.078282 0.746845 B\n0.078283 0.746845 0.610961 B\n0.820446 0.252147 0.679256 B\n0.578283 0.110961 0.246845 B\n0.246845 0.578283 0.110961 B\n0.110961 0.246845 0.578283 B\n0.922597 0.252715 0.390708 B\n0.320445 0.179255 0.752148 B\n0.752148 0.320445 0.179256 B\n0.510041 0.798010 0.275068 O\n0.010040 0.775068 0.298010 O\n0.775068 0.298009 0.010041 O\n0.298010 0.010040 0.775068 O\n0.080654 0.247318 0.421136 O\n0.247319 0.421136 0.080654 O\n0.921136 0.747318 0.580655 O\n0.747319 0.580654 0.921136 O\n0.580655 0.921136 0.747319 O\n0.202062 0.729927 0.489540 O\n0.260224 0.601323 0.261030 O\n0.275068 0.510040 0.798010 O\n0.421136 0.080654 0.247319 O\n0.798010 0.275067 0.510041 O\n0.989540 0.229926 0.702062 O\n0.601323 0.261029 0.260224 O\n0.738417 0.402258 0.739917 O\n0.402258 0.739916 0.738417 O\n0.739917 0.738416 0.402259 O\n0.239917 0.902258 0.238417 O\n0.902259 0.238416 0.239917 O\n0.238416 0.239916 0.902258 O\n0.229927 0.702062 0.989540 O\n0.101323 0.760224 0.761030 O\n0.729927 0.489539 0.202062 O\n0.489540 0.202061 0.729927 O\n0.761030 0.101322 0.760224 O\n0.760225 0.761030 0.101323 O\n0.261030 0.260224 0.601323 O\n0.702062 0.989540 0.229927 O\n",
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"formula_full": "Ba2 Li2 B18 O30",
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{
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"created_at": "2022-09-04T14:38:19.787210Z",
"updated_at": "2022-09-04T14:38:19.787241Z",
"structure_string": "K1 Tl2 Ga1 F6\n1.0\n5.408368 -0.000000 3.122522\n1.802789 5.099058 3.122522\n-0.000000 -0.000000 6.245045\nK Tl Ga F\n1 2 1 6\ndirect\n0.500000 0.500000 0.499999 K\n0.250000 0.250000 0.249999 Tl\n0.750000 0.750000 0.749998 Tl\n0.000000 0.000000 0.000000 Ga\n0.782639 0.217362 0.217361 F\n0.217362 0.782639 0.782637 F\n0.217362 0.782639 0.217361 F\n0.782639 0.217362 0.782637 F\n0.217362 0.217362 0.782637 F\n0.782639 0.782639 0.217361 F\n",
"nsites": 10,
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{
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"structure_string": "Li1 Fe1 Si2 O6\n1.0\n0.000000 5.350458 0.000254\n5.590930 0.000000 0.000000\n0.000000 -2.674869 -4.674097\nLi Fe Si O\n1 1 2 6\ndirect\n0.000000 0.666679 0.000000 Li\n0.500000 0.666662 0.000000 Fe\n0.000000 0.331898 0.500000 Si\n0.500001 0.001442 0.500001 Si\n0.633594 0.834516 0.787363 O\n0.153763 0.498823 0.787363 O\n0.241941 0.166671 0.483880 O\n0.758060 0.166671 0.516121 O\n0.846238 0.498823 0.212638 O\n0.366407 0.834516 0.212638 O\n",
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"formula_full": "Li1 Fe1 Si2 O6",
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{
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"updated_at": "2022-09-04T14:38:05.143216Z",
"structure_string": "Li4 Fe3 Co1 O8\n1.0\n5.070396 -0.005557 0.003128\n-0.031055 5.460676 -0.001055\n-0.013624 -0.028888 6.363736\nLi Fe Co O\n4 3 1 8\ndirect\n0.994292 0.083994 0.625880 Li\n0.498934 0.418462 0.123279 Li\n0.994707 0.582287 0.876617 Li\n0.499045 0.915814 0.374612 Li\n0.004677 0.082431 0.122781 Fe\n0.495901 0.414932 0.629761 Fe\n0.998091 0.583444 0.375806 Fe\n0.502989 0.914787 0.870720 Co\n0.366432 0.069497 0.110125 O\n0.390540 0.091780 0.638735 O\n0.885703 0.412017 0.129643 O\n0.874527 0.423110 0.621010 O\n0.374991 0.573065 0.381582 O\n0.390229 0.592215 0.862739 O\n0.887138 0.915174 0.368865 O\n0.868208 0.926989 0.887849 O\n",
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{
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"created_at": "2022-09-04T14:38:20.311624Z",
"updated_at": "2022-09-04T14:38:20.311649Z",
"structure_string": "Ba6 Ca2 Ir4 O18\n1.0\n5.940578 -0.002137 -0.038606\n-2.968083 5.145966 -0.038606\n0.049977 0.086483 14.669669\nBa Ca Ir O\n6 2 4 18\ndirect\n0.334599 0.667985 0.088251 Ba\n0.332016 0.665402 0.411748 Ba\n0.999831 0.000168 0.250000 Ba\n0.000170 0.999831 0.750000 Ba\n0.667985 0.334597 0.588251 Ba\n0.665403 0.332014 0.911748 Ba\n0.000000 0.000000 0.000000 Ca\n0.000000 -0.000000 0.500000 Ca\n0.336097 0.669332 0.663211 Ir\n0.663904 0.330668 0.336788 Ir\n0.669332 0.336096 0.163211 Ir\n0.330669 0.663904 0.836788 Ir\n0.981192 0.490772 0.251871 O\n0.509228 0.018809 0.248129 O\n0.018810 0.509228 0.748129 O\n0.351151 0.172985 0.410032 O\n0.490730 0.509270 0.750000 O\n0.173134 0.816560 0.911899 O\n0.183441 0.826867 0.588100 O\n0.826867 0.183439 0.088100 O\n0.816561 0.173133 0.411899 O\n0.637811 0.816348 0.913932 O\n0.183653 0.362190 0.586068 O\n0.362190 0.183652 0.086068 O\n0.816349 0.637810 0.413932 O\n0.172985 0.351151 0.910032 O\n0.648850 0.827015 0.589967 O\n0.827016 0.648849 0.089967 O\n0.509271 0.490729 0.250000 O\n0.490773 0.981191 0.751871 O\n",
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{
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"updated_at": "2022-09-04T14:38:06.448204Z",
"structure_string": "In2 Ag2 P4 Se12\n1.0\n3.281798 -5.684242 0.000000\n3.281798 5.684242 0.000000\n0.000000 0.000000 13.398578\nIn Ag P Se\n2 2 4 12\ndirect\n0.000000 0.000000 0.750000 In\n0.000000 0.000000 0.250000 In\n0.666667 0.333333 0.750000 Ag\n0.333333 0.666667 0.250000 Ag\n0.666667 0.333333 0.335791 P\n0.666667 0.333333 0.164209 P\n0.333333 0.666667 0.664209 P\n0.333333 0.666667 0.835791 P\n0.014466 0.677123 0.616291 Se\n0.662657 0.985534 0.616291 Se\n0.322878 0.337344 0.616291 Se\n0.322878 0.985534 0.883709 Se\n0.014466 0.337344 0.883709 Se\n0.677123 0.662657 0.383709 Se\n0.985534 0.322878 0.383709 Se\n0.337344 0.014466 0.383709 Se\n0.337344 0.322878 0.116291 Se\n0.677123 0.014466 0.116291 Se\n0.662657 0.677123 0.883709 Se\n0.985534 0.662657 0.116291 Se\n",
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{
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"created_at": "2022-09-04T14:38:09.216779Z",
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"structure_string": "Rb2 Pr1 Ag1 Br6\n1.0\n6.966020 -0.000000 4.021834\n2.322007 6.567627 4.021834\n-0.000000 -0.000000 8.043667\nRb Pr Ag Br\n2 1 1 6\ndirect\n0.750000 0.750000 0.749999 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500000 Pr\n0.000000 0.000000 0.000000 Ag\n0.753165 0.246836 0.246835 Br\n0.246835 0.246836 0.753165 Br\n0.246836 0.753165 0.753164 Br\n0.246836 0.753165 0.246835 Br\n0.753165 0.246836 0.753164 Br\n0.753165 0.753165 0.246835 Br\n",
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{
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"created_at": "2022-09-04T14:38:04.582874Z",
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"structure_string": "Ca12 Al8 Si12 O48\n1.0\n9.742989 -0.000000 -3.444667\n-4.871494 8.437675 -3.444667\n0.000000 0.000000 10.334000\nCa Al Si O\n12 8 12 48\ndirect\n0.250000 0.375000 0.125000 Ca\n0.250001 0.875000 0.625000 Ca\n0.875001 0.625000 0.250000 Ca\n0.625001 0.875000 0.750000 Ca\n0.875001 0.750000 0.625000 Ca\n0.625000 0.250000 0.875000 Ca\n0.375001 0.750000 0.125000 Ca\n0.750000 0.125000 0.375000 Ca\n0.125000 0.375000 0.750000 Ca\n0.375000 0.125000 0.250000 Ca\n0.125000 0.250000 0.375000 Ca\n0.750001 0.625000 0.875000 Ca\n0.500000 0.000000 -0.000000 Al\n0.000000 0.000000 0.000000 Al\n0.000000 0.500000 0.000000 Al\n0.000000 0.000000 0.500000 Al\n0.000000 0.500000 0.500000 Al\n0.500000 0.000000 0.500000 Al\n0.500000 0.500000 -0.000000 Al\n0.500000 0.500000 0.500000 Al\n0.625001 0.750000 0.375000 Si\n0.750001 0.875000 0.125000 Si\n0.625000 0.375000 0.250000 Si\n0.125001 0.875000 0.250000 Si\n0.125001 0.750000 0.875000 Si\n0.375000 0.250000 0.625000 Si\n0.750000 0.375000 0.625000 Si\n0.375001 0.625000 0.750000 Si\n0.250000 0.125000 0.875000 Si\n0.875000 0.250000 0.125000 Si\n0.875000 0.125000 0.750000 Si\n0.250000 0.625000 0.375000 Si\n0.605582 0.916524 0.113132 O\n0.394419 0.810943 0.507551 O\n0.386868 0.303392 0.492449 O\n0.303392 0.492449 0.386868 O\n0.894419 0.007551 0.310942 O\n0.113133 0.605582 0.916524 O\n0.196609 0.583477 0.189058 O\n0.310943 0.894419 0.007551 O\n0.507551 0.394419 0.810942 O\n0.916524 0.303392 0.310942 O\n0.810943 0.803392 0.416523 O\n0.394419 0.083476 0.886868 O\n0.689058 0.105581 0.992449 O\n0.803392 0.416524 0.810942 O\n0.886868 0.394419 0.083476 O\n0.105582 0.992450 0.689058 O\n0.696609 0.507551 0.613132 O\n0.416524 0.105581 0.613132 O\n0.613133 0.696609 0.507551 O\n0.886869 0.992450 0.803391 O\n0.083477 0.886868 0.394419 O\n0.803392 0.886868 0.992449 O\n0.992450 0.689058 0.105581 O\n0.992450 0.803392 0.886868 O\n0.689058 0.083476 0.696608 O\n0.105582 0.613132 0.416524 O\n0.416524 0.810943 0.803391 O\n0.583477 0.894419 0.386868 O\n0.083477 0.696609 0.689058 O\n0.696609 0.689058 0.083476 O\n0.303392 0.310943 0.916524 O\n0.605581 0.189058 0.492449 O\n0.189058 0.492449 0.605581 O\n0.386868 0.583477 0.894419 O\n0.492449 0.386868 0.303391 O\n0.113132 0.007551 0.196608 O\n0.916524 0.113132 0.605581 O\n0.583477 0.189058 0.196608 O\n0.196609 0.113132 0.007551 O\n0.007551 0.196609 0.113132 O\n0.310943 0.916524 0.303391 O\n0.894419 0.386868 0.583476 O\n0.492450 0.605582 0.189058 O\n0.507551 0.613132 0.696608 O\n0.613133 0.416524 0.105581 O\n0.810943 0.507551 0.394419 O\n0.007551 0.310943 0.894419 O\n0.189058 0.196609 0.583476 O\n",
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"formula_full": "Ca12 Al8 Si12 O48",
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{
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"created_at": "2022-09-04T14:38:19.989023Z",
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"structure_string": "Ce2 Cr2 S4 O2\n1.0\n3.719706 0.000000 0.000000\n-1.859853 5.596282 0.034615\n0.000000 0.012194 7.921109\nCe Cr S O\n2 2 4 2\ndirect\n0.265784 0.531567 0.789992 Ce\n0.734219 0.468435 0.210010 Ce\n0.000002 0.000003 -0.000001 Cr\n0.499998 0.999994 0.499998 Cr\n0.544905 0.089810 0.800495 S\n0.137740 0.275479 0.466831 S\n0.862256 0.724509 0.533170 S\n0.455098 0.910193 0.199502 S\n0.829513 0.659022 0.936015 O\n0.170492 0.340982 0.063985 O\n",
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{
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"created_at": "2022-09-04T14:38:19.986939Z",
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"structure_string": "Lu1 Bi2 Br1 O4\n1.0\n3.865780 -0.000000 0.000000\n-0.000000 3.865780 0.000000\n-0.000000 -0.000000 9.207443\nLu Bi Br O\n1 2 1 4\ndirect\n0.000000 0.000000 0.000000 Lu\n0.500000 0.500000 0.268839 Bi\n0.500000 0.500000 0.731161 Bi\n0.000000 0.000000 0.500000 Br\n0.000000 0.500000 0.144113 O\n0.500000 0.000000 0.144113 O\n0.000000 0.500000 0.855886 O\n0.500000 0.000000 0.855886 O\n",
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"volume": 137.59837616730752,
"volume_molar": 10.35795987033694,
"formula_full": "Lu1 Bi2 Br1 O4",
"formula_reduced": "LuBi2BrO4",
"formula_anonymous": "ABC2D4",
"energy_above_hull": 1.574807806875,
"spacegroup": 123
},
{
"id": "jvasp-32634",
"created_at": "2022-09-04T14:38:14.019605Z",
"updated_at": "2022-09-04T14:38:14.019626Z",
"structure_string": "Sb2 Cl2 O4 F12\n1.0\n5.737595 0.000000 0.000000\n0.000000 7.091002 0.172594\n0.000000 0.176385 7.126359\nSb Cl O F\n2 2 4 12\ndirect\n-0.007806 0.249999 0.750000 Sb\n0.007806 0.750000 0.250000 Sb\n0.629186 0.250000 0.250000 Cl\n0.370815 0.749999 0.750000 Cl\n0.499778 0.719025 0.918715 O\n0.500223 0.219026 0.418715 O\n0.500223 0.280974 0.081284 O\n0.499778 0.780974 0.581284 O\n0.756799 0.933242 0.212009 F\n0.001220 0.789651 0.513776 F\n0.243202 0.066757 0.787990 F\n-0.001220 0.289652 0.013777 F\n0.756799 0.566757 0.287990 F\n0.243202 0.433242 0.712010 F\n0.762713 0.057695 0.789493 F\n0.001220 0.710348 -0.013777 F\n0.237288 0.557695 0.289492 F\n0.762713 0.442304 0.710507 F\n-0.001220 0.210348 0.486223 F\n0.237288 0.942304 0.210507 F\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Sb",
"Cl",
"O",
"F"
],
"chemical_system": "Cl-F-O-Sb",
"density": 3.4751054610638583,
"density_atomic": 0.06902183732302768,
"volume": 289.76336730067635,
"volume_molar": 8.724978924881272,
"formula_full": "Sb2 Cl2 O4 F12",
"formula_reduced": "SbCl(OF3)2",
"formula_anonymous": "ABC2D6",
"energy_above_hull": 0.5242808862500002,
"spacegroup": 13
}
]
}