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{
"id": "jvasp-46808",
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"structure_string": "Li2 Co2 Si4 O12\n1.0\n6.357326 -0.005572 -0.017530\n-0.718914 6.316549 0.017530\n-1.383235 1.235823 4.939165\nLi Co Si O\n2 2 4 12\ndirect\n0.259541 0.259541 0.250000 Li\n0.740460 0.740459 0.750001 Li\n0.084397 0.084397 0.750001 Co\n0.915603 0.915602 0.250000 Co\n0.204834 0.606686 0.754269 Si\n0.393314 0.795166 0.254268 Si\n0.606687 0.204834 0.745733 Si\n0.795166 0.393313 0.245732 Si\n0.803086 0.024398 0.860045 O\n0.638867 0.358842 0.454600 O\n0.637313 0.902794 0.324273 O\n0.641158 0.361133 0.954601 O\n0.358842 0.638867 0.045400 O\n0.097206 0.362688 0.824274 O\n0.361134 0.641158 0.545401 O\n0.196915 0.975602 0.139956 O\n0.902794 0.637312 0.175727 O\n0.024399 0.803085 0.639957 O\n0.362688 0.097206 0.675728 O\n0.975602 0.196915 0.360044 O\n",
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{
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"structure_string": "La3 Nb1 Ga5 O14\n1.0\n8.294819 0.000000 0.000000\n-4.147410 7.183524 0.000000\n-0.000000 -0.000000 5.237659\nLa Nb Ga O\n3 1 5 14\ndirect\n0.574874 -0.000000 -0.000000 La\n-0.000000 0.574874 -0.000000 La\n0.425126 0.425126 -0.000000 La\n0.000000 0.000000 0.000000 Nb\n0.333333 0.666666 0.530909 Ga\n0.666667 0.333333 0.469091 Ga\n0.244081 -0.000000 0.500000 Ga\n-0.000000 0.244080 0.500000 Ga\n0.755919 0.755919 0.500000 Ga\n0.686427 0.541672 0.299531 O\n0.144754 0.458327 0.700469 O\n0.855246 0.313573 0.299531 O\n0.458327 0.144754 0.299531 O\n0.666667 0.333333 0.818184 O\n0.333333 0.666666 0.181816 O\n0.224185 0.146907 0.756807 O\n0.922722 0.775815 0.756807 O\n0.077277 0.853092 0.243193 O\n0.313573 0.855245 0.700469 O\n0.775815 0.922722 0.243193 O\n0.146907 0.224185 0.243193 O\n0.853093 0.077278 0.756807 O\n0.541673 0.686426 0.700469 O\n",
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{
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"created_at": "2022-09-04T14:38:11.981443Z",
"updated_at": "2022-09-04T14:38:11.981470Z",
"structure_string": "K8 Fe8 As8 O36\n1.0\n5.749918 0.000000 0.000000\n0.000000 8.416593 0.000000\n0.000000 0.000000 18.147980\nK Fe As O\n8 8 8 36\ndirect\n0.750000 0.957226 0.263063 K\n0.250000 0.102493 0.129235 K\n0.750000 0.457226 0.236937 K\n0.750000 0.897506 0.870765 K\n0.250000 0.542773 0.763063 K\n0.250000 0.042774 0.736937 K\n0.250000 0.602493 0.370765 K\n0.750000 0.397506 0.629235 K\n0.500000 0.500000 0.000000 Fe\n0.000000 0.000000 0.500000 Fe\n0.500000 0.000000 0.500000 Fe\n0.750000 0.286778 0.429169 Fe\n0.750000 0.786778 0.070831 Fe\n0.250000 0.213222 0.929169 Fe\n0.250000 0.713222 0.570831 Fe\n0.000000 0.500000 0.000000 Fe\n0.750000 0.682144 0.442701 As\n0.250000 0.317856 0.557299 As\n0.250000 0.177627 0.347701 As\n0.750000 0.322372 0.847701 As\n0.750000 0.822372 0.652299 As\n0.250000 0.677627 0.152299 As\n0.250000 0.817856 0.942701 As\n0.750000 0.182144 0.057299 As\n0.993892 0.698695 0.642622 O\n-0.001792 0.273970 0.020075 O\n0.750000 0.686834 0.349736 O\n0.750000 0.492302 0.477149 O\n0.493891 0.801305 0.142622 O\n0.250000 0.578523 0.232546 O\n0.501792 0.773970 0.479925 O\n0.750000 0.921477 0.732546 O\n0.501792 0.273970 0.020075 O\n0.250000 0.507697 0.522851 O\n0.506109 0.198695 0.857378 O\n0.250000 0.313165 0.650264 O\n0.750000 0.547167 0.062112 O\n0.006109 0.801305 0.142622 O\n0.750000 0.992302 0.022851 O\n0.498208 0.226029 0.520075 O\n0.750000 0.047167 0.437888 O\n0.250000 0.007698 0.977149 O\n0.493891 0.301305 0.357378 O\n0.750000 0.464958 0.917753 O\n0.006109 0.301305 0.357378 O\n0.498208 0.726029 0.979925 O\n0.001792 0.726029 0.979925 O\n0.750000 0.421477 0.767454 O\n0.750000 0.186834 0.150264 O\n-0.001792 0.773970 0.479925 O\n0.250000 0.452833 0.937888 O\n0.250000 0.952833 0.562112 O\n0.250000 0.535042 0.082247 O\n0.250000 0.813165 0.849736 O\n0.506109 0.698695 0.642622 O\n0.250000 0.078523 0.267454 O\n0.001792 0.226029 0.520075 O\n0.250000 0.035042 0.417753 O\n0.750000 0.964957 0.582247 O\n0.993892 0.198695 0.857378 O\n",
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{
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"updated_at": "2022-09-04T14:38:12.171791Z",
"structure_string": "Rb2 Ga1 Ag1 F6\n1.0\n5.300098 -0.000000 3.060013\n1.766699 4.996980 3.060013\n-0.000000 -0.000000 6.120026\nRb Ga Ag F\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.000000 0.000000 0.000000 Ga\n0.500000 0.500000 0.500000 Ag\n0.777830 0.222170 0.222170 F\n0.222170 0.222170 0.777830 F\n0.222170 0.777830 0.777830 F\n0.222170 0.777830 0.222170 F\n0.777830 0.222170 0.777830 F\n0.777830 0.777830 0.222169 F\n",
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{
"id": "jvasp-42723",
"created_at": "2022-09-04T14:38:12.172762Z",
"updated_at": "2022-09-04T14:38:12.172778Z",
"structure_string": "Li4 Fe4 P4 O16\n1.0\n4.924124 -0.001429 -0.000317\n0.002010 6.089062 -0.000039\n0.000740 0.000180 9.391747\nLi Fe P O\n4 4 4 16\ndirect\n0.477433 0.249982 0.167508 Li\n0.977433 0.749966 0.332492 Li\n0.022566 0.250033 0.667508 Li\n0.522566 0.750018 0.832492 Li\n0.000000 0.000000 0.000000 Fe\n0.000000 0.500000 -0.000000 Fe\n0.500000 -0.000000 0.500000 Fe\n0.500000 0.500000 0.500000 Fe\n0.529719 0.250015 0.822068 P\n0.029720 0.750024 0.677933 P\n0.970279 0.249976 0.322067 P\n0.470280 0.749984 0.177932 P\n0.219618 0.250025 0.855460 O\n0.098500 0.750007 0.841998 O\n0.598499 0.250005 0.658001 O\n0.719619 0.750025 0.644539 O\n0.160946 0.541296 0.615132 O\n0.160944 0.958754 0.615143 O\n0.839056 0.041245 0.384857 O\n0.339056 0.541259 0.115141 O\n0.280380 0.249975 0.355461 O\n0.401501 0.749994 0.341999 O\n0.901500 0.249992 0.158001 O\n0.780382 0.749975 0.144540 O\n0.660943 0.458741 0.884858 O\n0.339055 0.958715 0.115133 O\n0.839053 0.458703 0.384868 O\n0.660944 0.041285 0.884866 O\n",
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{
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"created_at": "2022-09-04T14:38:12.276761Z",
"updated_at": "2022-09-04T14:38:12.276789Z",
"structure_string": "Li1 Ti4 V1 O8\n1.0\n5.812915 0.013075 -0.014619\n-0.090223 5.877983 0.036609\n-2.843231 -2.944163 4.166530\nLi Ti V O\n1 4 1 8\ndirect\n0.500000 0.000001 0.500000 Li\n0.000000 0.000000 0.000000 Ti\n0.000000 0.000000 0.500000 Ti\n0.000000 0.500000 0.500000 Ti\n0.500001 0.500000 -0.000000 Ti\n0.000000 0.500000 0.000000 V\n0.239827 0.250000 -0.010639 O\n0.784928 0.255621 0.522419 O\n0.751089 0.752298 0.499180 O\n0.248733 0.748657 0.000784 O\n0.751269 0.251344 0.999216 O\n0.248912 0.247703 0.500820 O\n0.215073 0.744380 0.477581 O\n0.760174 0.750001 0.010639 O\n",
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{
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"structure_string": "K2 Sm1 Cu1 Cl6\n1.0\n6.328170 -0.000000 3.653571\n2.109390 5.966256 3.653571\n-0.000000 -0.000000 7.307142\nK Sm Cu Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.000000 0.000000 0.000000 Sm\n0.500000 0.500000 0.500000 Cu\n0.741840 0.258160 0.258160 Cl\n0.258160 0.258160 0.741839 Cl\n0.258160 0.741840 0.741839 Cl\n0.258160 0.741840 0.258160 Cl\n0.741840 0.258160 0.741839 Cl\n0.741840 0.741840 0.258160 Cl\n",
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{
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"structure_string": "U1 Mn1 Fe1 Si2\n1.0\n3.710853 0.000000 1.476193\n-0.587236 3.664094 1.476193\n0.004868 0.005710 5.390030\nU Mn Fe Si\n1 1 1 2\ndirect\n0.000000 0.000000 0.000000 U\n0.249999 0.749999 0.500000 Mn\n0.749999 0.250000 0.500000 Fe\n0.368875 0.368875 0.262249 Si\n0.631124 0.631124 0.737751 Si\n",
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{
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"structure_string": "P4 Pb2 Xe6 F36\n1.0\n8.573621 0.050643 1.025057\n0.077640 8.573419 1.025057\n0.119725 0.119349 10.667954\nP Pb Xe F\n4 2 6 36\ndirect\n0.198131 0.198132 0.396276 P\n-0.000000 0.500000 0.000000 P\n0.801868 0.801868 0.603724 P\n0.500000 -0.000000 0.000000 P\n0.288959 0.288959 0.719515 Pb\n0.711041 0.711041 0.280485 Pb\n0.000000 0.000000 0.000000 Xe\n0.500000 0.500000 0.000000 Xe\n0.321507 0.798209 0.661917 Xe\n0.201791 0.678492 0.338083 Xe\n0.798208 0.321508 0.661918 Xe\n0.678492 0.201791 0.338083 Xe\n0.064314 0.334862 0.400657 F\n0.873156 0.403158 0.940128 F\n0.334861 0.064314 0.400657 F\n0.903758 0.903758 0.678344 F\n0.723391 0.428649 0.374463 F\n0.276608 0.571351 0.625538 F\n0.620874 0.025592 0.869658 F\n0.126843 0.596842 0.059873 F\n0.665138 0.935686 0.599343 F\n0.428648 0.723392 0.374462 F\n0.379125 0.974408 0.130342 F\n0.917074 0.917074 0.187989 F\n0.082925 0.082926 0.812011 F\n0.624977 0.976183 0.312294 F\n0.976183 0.624978 0.312294 F\n0.614162 0.856133 0.058261 F\n0.693054 0.693054 0.523774 F\n0.974407 0.379125 0.130343 F\n0.287461 0.287461 0.264295 F\n0.856133 0.614162 0.058261 F\n0.935685 0.665138 0.599343 F\n0.385838 0.143867 0.941739 F\n0.143867 0.385838 0.941739 F\n0.375022 0.023817 0.687706 F\n0.025592 0.620875 0.869658 F\n0.596842 0.126843 0.059873 F\n0.306946 0.306946 0.476227 F\n0.531174 0.531174 0.186233 F\n0.883276 0.883277 0.463562 F\n0.023817 0.375022 0.687706 F\n0.571351 0.276608 0.625538 F\n0.468826 0.468826 0.813767 F\n0.096241 0.096242 0.321656 F\n0.403157 0.873157 0.940128 F\n0.116723 0.116723 0.536438 F\n0.712538 0.712539 0.735705 F\n",
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{
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"structure_string": "Sr2 Ga4 B4 O14\n1.0\n5.730987 0.000000 0.000000\n0.000000 6.860283 -2.356851\n0.000000 -0.003502 7.253841\nSr Ga B O\n2 4 4 14\ndirect\n0.250000 0.816383 0.816383 Sr\n0.750000 0.183617 0.183617 Sr\n0.750000 0.123420 0.705510 Ga\n0.250000 0.294490 0.876580 Ga\n0.750000 0.705510 0.123420 Ga\n0.250000 0.876580 0.294490 Ga\n0.250000 0.296054 0.513952 B\n0.250000 0.513952 0.296054 B\n0.750000 0.486048 0.703946 B\n0.750000 0.703946 0.486048 B\n0.500000 0.128424 0.871576 O\n0.750000 0.494857 0.893761 O\n0.750000 0.563645 0.304404 O\n0.250000 0.695596 0.436354 O\n0.750000 0.893761 0.494857 O\n0.250000 0.106239 0.505143 O\n0.000000 0.128424 0.871576 O\n0.000000 0.871576 0.128423 O\n0.750000 0.661213 0.661213 O\n0.750000 0.304404 0.563645 O\n0.500000 0.871576 0.128423 O\n0.250000 0.338787 0.338787 O\n0.250000 0.505143 0.106239 O\n0.250000 0.436355 0.695596 O\n",
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{
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"structure_string": "Cd1 Ag2 Sn1 S4\n1.0\n4.075417 0.000000 0.000000\n0.000000 6.823322 0.045204\n0.000000 0.032710 7.251589\nCd Ag Sn S\n1 2 1 4\ndirect\n-0.000000 0.110470 0.173996 Cd\n0.500000 0.135978 0.669687 Ag\n0.500000 0.647648 0.311895 Ag\n-0.000000 0.635238 0.843079 Sn\n0.500000 0.510375 0.665034 S\n-0.000000 0.495155 0.151433 S\n0.500000 0.010118 0.347591 S\n-0.000000 0.990215 0.837282 S\n",
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"created_at": "2022-09-04T14:38:26.585344Z",
"updated_at": "2022-09-04T14:38:26.585368Z",
"structure_string": "Li3 Cr2 Cu1 O6\n1.0\n4.900541 -0.268441 14.700906\n1.712440 2.322026 9.276316\n0.277819 -0.124597 9.709870\nLi Cr Cu O\n3 2 1 6\ndirect\n0.166667 0.500000 0.500000 Li\n0.488193 0.509078 0.509078 Li\n0.845140 0.490922 0.490923 Li\n0.005551 0.994141 0.994141 Cr\n0.327783 0.005859 0.005859 Cr\n0.666666 0.000000 0.000000 Cu\n0.202148 0.286911 0.286911 O\n0.587409 0.254714 0.254714 O\n0.131185 0.713089 0.713089 O\n0.964310 0.223900 0.223900 O\n0.369023 0.776101 0.776101 O\n0.745923 0.745287 0.745287 O\n",
"nsites": 12,
"nelements": 4,
"elements": [
"Li",
"Cr",
"Cu",
"O"
],
"chemical_system": "Cr-Cu-Li-O",
"density": 4.400381480734015,
"density_atomic": 0.1118298228027042,
"volume": 107.30590194326788,
"volume_molar": 5.385093715675972,
"formula_full": "Li3 Cr2 Cu1 O6",
"formula_reduced": "Li3Cr2CuO6",
"formula_anonymous": "AB2C3D6",
"energy_above_hull": 2.4484138541666667,
"spacegroup": 12
}
]
}