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{
"id": "jvasp-45935",
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"structure_string": "Li4 V2 Cr2 O8\n1.0\n5.021404 0.010070 -0.010134\n-0.868687 5.020694 0.004845\n-0.017595 -1.741129 5.671848\nLi V Cr O\n4 2 2 8\ndirect\n-0.000010 0.000009 -0.000001 Li\n0.497489 0.005206 0.757314 Li\n0.000019 -0.000015 0.499999 Li\n0.502517 0.994808 0.242701 Li\n0.747235 0.499543 0.617068 V\n0.252752 0.500441 0.382926 V\n0.248825 0.499667 0.878995 Cr\n0.751173 0.500327 0.121004 Cr\n0.876269 0.274141 0.819104 O\n0.621185 0.725653 0.930853 O\n0.372574 0.266667 0.575052 O\n0.124404 0.731436 0.689474 O\n0.875586 0.268567 0.310522 O\n0.627413 0.733332 0.424949 O\n0.378817 0.274352 0.069150 O\n0.123733 0.725863 0.180890 O\n",
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{
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"structure_string": "Cr4 Hg4 H4 O18\n1.0\n5.148457 2.604528 -3.110551\n-5.148457 2.604528 3.110551\n-0.033731 0.000000 14.882498\nCr Hg H O\n4 4 4 18\ndirect\n0.758226 0.357150 0.599084 Cr\n0.357150 0.758226 0.900917 Cr\n0.241774 0.642850 0.400917 Cr\n0.642850 0.241774 0.099083 Cr\n0.968861 0.972572 0.624776 Hg\n0.972572 0.968861 0.875224 Hg\n0.031140 0.027429 0.375224 Hg\n0.027429 0.031139 0.124776 Hg\n0.591967 0.443190 0.290752 H\n0.443190 0.591967 0.209248 H\n0.408034 0.556810 0.709248 H\n0.556810 0.408034 0.790752 H\n0.729672 0.426678 0.986790 O\n0.426678 0.729672 0.513210 O\n0.270329 0.573323 0.013210 O\n0.573323 0.270329 0.486790 O\n0.274690 0.030876 0.074522 O\n0.030876 0.274690 0.425478 O\n0.725311 0.969125 0.925478 O\n0.969125 0.725310 0.574522 O\n0.017892 0.750228 0.336197 O\n0.457391 0.792197 0.329815 O\n0.207804 0.542610 0.829815 O\n0.542610 0.207804 0.670185 O\n0.750228 0.017892 0.163803 O\n0.599024 0.599024 0.750000 O\n0.249773 0.982108 0.836198 O\n0.982109 0.249773 0.663803 O\n0.792197 0.457391 0.170185 O\n0.400977 0.400976 0.250000 O\n",
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"formula_full": "Cr4 Hg4 H4 O18",
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{
"id": "jvasp-19366",
"created_at": "2022-09-04T14:38:11.968294Z",
"updated_at": "2022-09-04T14:38:11.968324Z",
"structure_string": "Ca4 Bi2 Sb2 O12\n1.0\n0.000000 5.751204 0.007590\n8.187316 0.000000 0.000000\n0.000000 -0.052250 -5.962891\nCa Bi Sb O\n4 2 2 12\ndirect\n0.492037 0.250000 0.556681 Ca\n0.507962 0.750000 0.443319 Ca\n0.007363 0.250000 0.053788 Ca\n0.992636 0.750000 0.946212 Ca\n0.500000 0.500000 0.000000 Bi\n0.500000 0.000000 0.000000 Bi\n-0.000000 0.500000 0.500000 Sb\n-0.000000 0.000000 0.500000 Sb\n0.289788 0.438697 0.335084 O\n0.641785 0.250000 0.922314 O\n0.710211 0.938697 0.664916 O\n0.117196 0.750000 0.557028 O\n0.158436 0.059206 0.788502 O\n0.841564 0.940794 0.211498 O\n0.158436 0.440794 0.788502 O\n0.289788 0.061303 0.335084 O\n0.882803 0.250000 0.442972 O\n0.710211 0.561303 0.664916 O\n0.841564 0.559206 0.211498 O\n0.358214 0.750000 0.077686 O\n",
"nsites": 20,
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"formula_full": "Ca4 Bi2 Sb2 O12",
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{
"id": "jvasp-10255",
"created_at": "2022-09-04T14:38:11.982047Z",
"updated_at": "2022-09-04T14:38:11.982073Z",
"structure_string": "Ba2 Sm4 Pd2 O10\n1.0\n6.694364 0.000000 0.000000\n0.000000 6.694364 0.000000\n0.000000 0.000000 5.930327\nBa Sm Pd O\n2 4 2 10\ndirect\n0.500000 0.500000 0.000000 Ba\n0.000000 0.000000 0.000000 Ba\n0.672810 0.172810 0.500000 Sm\n0.172810 0.327190 0.500000 Sm\n0.827189 0.672810 0.500000 Sm\n0.327190 0.827189 0.500000 Sm\n0.000000 0.500000 0.000000 Pd\n0.500000 0.000000 0.000000 Pd\n0.640775 0.859224 0.746040 O\n0.140775 0.640775 0.746040 O\n0.640775 0.859224 0.253960 O\n0.359225 0.140775 0.253960 O\n0.500000 0.500000 0.500000 O\n0.140775 0.640775 0.253960 O\n0.000000 0.000000 0.500000 O\n0.859224 0.359225 0.746040 O\n0.859224 0.359225 0.253960 O\n0.359225 0.140775 0.746040 O\n",
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{
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"updated_at": "2022-09-04T14:38:19.179990Z",
"structure_string": "Ni3 Pb2 Se1 S1\n1.0\n4.922214 -0.018766 2.886063\n1.644434 4.639438 2.886063\n-0.026670 -0.018766 5.705860\nNi Pb Se S\n3 2 1 1\ndirect\n0.993773 0.993774 0.503605 Ni\n0.503604 0.993774 0.993775 Ni\n0.993774 0.503604 0.993775 Ni\n0.000126 0.000126 0.000126 Pb\n0.504396 0.504396 0.504397 Pb\n0.278430 0.278430 0.278430 Se\n0.725891 0.725891 0.725892 S\n",
"nsites": 7,
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},
{
"id": "jvasp-25868",
"created_at": "2022-09-04T14:38:19.149888Z",
"updated_at": "2022-09-04T14:38:19.149914Z",
"structure_string": "Ba6 Bi4 Te2 O18\n1.0\n3.130436 -5.422074 0.000000\n3.130436 5.422074 -0.000000\n-0.000000 -0.000000 14.906645\nBa Bi Te O\n6 4 2 18\ndirect\n0.333334 0.666668 0.083902 Ba\n0.666668 0.333334 0.916099 Ba\n0.333334 0.666668 0.583902 Ba\n0.666668 0.333334 0.416098 Ba\n0.000000 0.000000 0.250000 Ba\n0.000000 0.000000 0.750000 Ba\n0.333334 0.666668 0.334171 Bi\n0.666668 0.333334 0.665829 Bi\n0.333334 0.666668 0.834172 Bi\n0.666668 0.333334 0.165829 Bi\n0.000000 0.000000 0.000000 Te\n0.000000 0.000000 0.500000 Te\n0.288432 0.210170 0.575681 O\n0.000000 0.442638 0.750000 O\n0.442638 0.442638 0.250000 O\n0.557363 0.000001 0.250000 O\n0.288432 0.078262 0.075681 O\n0.210171 0.921739 0.424319 O\n0.078262 0.288432 0.424319 O\n0.557363 0.557363 0.750000 O\n0.210170 0.288432 0.924319 O\n0.711569 0.789831 0.424319 O\n0.789831 0.711569 0.075681 O\n0.789830 0.078263 0.575681 O\n0.921739 0.210171 0.075681 O\n0.078263 0.789830 0.924319 O\n0.000001 0.557363 0.250000 O\n0.921739 0.711569 0.575681 O\n0.442638 0.000000 0.750000 O\n0.711569 0.921739 0.924319 O\n",
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"formula_full": "Ba6 Bi4 Te2 O18",
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{
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"created_at": "2022-09-04T14:38:11.918754Z",
"updated_at": "2022-09-04T14:38:11.918780Z",
"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": "Mn2 Zn2 Si2 O10\n1.0\n5.155341 -0.061568 -0.045824\n-1.144134 5.231379 0.008713\n-1.915281 -2.394428 6.283152\nMn Zn Si O\n2 2 2 10\ndirect\n0.004250 0.494927 0.514556 Mn\n0.004245 0.494913 0.014557 Mn\n0.304203 0.171069 0.786959 Zn\n0.704310 0.818802 0.242135 Zn\n0.688971 0.830187 0.748960 Si\n0.319528 0.159647 0.280148 Si\n0.753463 0.693477 0.934857 O\n0.942930 0.838560 0.645714 O\n0.255012 0.296339 0.094239 O\n0.065584 0.151295 0.383406 O\n0.632463 0.297950 0.469016 O\n0.319676 0.841344 0.167722 O\n0.376041 0.691898 0.560088 O\n0.688816 0.148483 0.861399 O\n0.881494 0.533289 0.247698 O\n0.127003 0.456563 0.781414 O\n",
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],
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},
{
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"created_at": "2022-09-04T14:38:12.174720Z",
"updated_at": "2022-09-04T14:38:12.174747Z",
"structure_string": "Ba2 Pr4 Cu2 O10\n1.0\n6.798619 -0.000000 -0.000000\n0.000000 6.798619 0.000000\n0.000000 0.000000 5.887822\nBa Pr Cu O\n2 4 2 10\ndirect\n0.500000 0.500000 0.000000 Ba\n0.000000 0.000000 0.000000 Ba\n0.327739 0.827739 0.500000 Pr\n0.827739 0.672261 0.500000 Pr\n0.172261 0.327739 0.500000 Pr\n0.672261 0.172261 0.500000 Pr\n0.000000 0.500000 0.000000 Cu\n0.500000 0.000000 0.000000 Cu\n0.860870 0.360870 0.758765 O\n0.360870 0.139131 0.758765 O\n0.639131 0.860870 0.758765 O\n0.139131 0.639131 0.758765 O\n0.139131 0.639131 0.241234 O\n0.360870 0.139131 0.241234 O\n0.860870 0.360870 0.241234 O\n0.000000 0.000000 0.500000 O\n0.639131 0.860870 0.241234 O\n0.500000 0.500000 0.500000 O\n",
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{
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"created_at": "2022-09-04T14:38:19.106932Z",
"updated_at": "2022-09-04T14:38:19.106953Z",
"structure_string": "Li4 Ti2 Fe6 O16\n1.0\n5.656889 -0.000242 0.000044\n-2.828654 4.899372 -0.000090\n-0.000257 0.000443 9.350608\nLi Ti Fe O\n4 2 6 16\ndirect\n0.333323 0.666678 0.894099 Li\n0.000130 0.000066 0.995904 Li\n-0.000131 0.999933 0.495904 Li\n0.666676 0.333354 0.394099 Li\n0.333237 0.666632 0.495981 Ti\n0.666763 0.333396 0.995981 Ti\n0.826443 0.173436 0.715322 Fe\n0.826441 0.653029 0.715323 Fe\n0.346862 0.173443 0.715326 Fe\n0.173557 0.346992 0.215322 Fe\n0.173559 0.826588 0.215323 Fe\n0.653138 0.826579 0.215326 Fe\n0.329577 0.164806 0.100364 O\n0.835342 0.670574 0.100339 O\n0.666586 0.333313 0.602119 O\n0.517354 0.034834 0.837524 O\n0.517343 0.482541 0.837518 O\n0.670423 0.835229 0.600364 O\n0.482645 0.517480 0.337524 O\n0.034863 0.517439 0.337497 O\n0.164646 0.329430 0.600329 O\n0.999908 -0.000044 0.806274 O\n0.000091 0.000048 0.306275 O\n0.333414 0.666726 0.102119 O\n0.965137 0.482576 0.837497 O\n0.164658 0.835233 0.600339 O\n0.482657 0.965196 0.337518 O\n0.835354 0.164785 0.100329 O\n",
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"formula_full": "Li4 Ti2 Fe6 O16",
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{
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"updated_at": "2022-09-04T14:38:19.075295Z",
"structure_string": "La2 Al3 Ga1 Pd4\n1.0\n4.456220 -0.000000 0.000000\n0.000000 4.456220 0.000000\n0.000000 0.000000 10.018521\nLa Al Ga Pd\n2 3 1 4\ndirect\n0.500000 0.000000 0.249369 La\n-0.000000 0.500000 0.750631 La\n0.000000 0.000000 0.500000 Al\n0.500000 0.000000 0.879955 Al\n-0.000000 0.500000 0.120045 Al\n0.500000 0.500000 0.500000 Ga\n0.500000 0.500000 -0.000000 Pd\n0.000000 0.000000 0.000000 Pd\n0.500000 0.000000 0.630555 Pd\n-0.000000 0.500000 0.369445 Pd\n",
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{
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"created_at": "2022-09-04T14:38:07.857268Z",
"updated_at": "2022-09-04T14:38:07.857300Z",
"structure_string": "Li4 V2 B2 O8\n1.0\n4.630864 0.000000 0.000000\n0.000000 5.355729 0.000000\n0.000000 0.000000 5.837016\nLi V B O\n4 2 2 8\ndirect\n0.010508 0.659355 0.255130 Li\n0.510508 0.340646 0.244871 Li\n0.010508 0.659355 0.744871 Li\n0.510508 0.340646 0.755130 Li\n0.020966 0.141584 0.000000 V\n0.520966 0.858416 0.500000 V\n0.495923 0.823223 0.000000 B\n0.995923 0.176777 0.500000 B\n0.174510 0.819981 0.000000 O\n0.593141 0.093412 0.000000 O\n0.097222 0.308488 0.288764 O\n0.597221 0.691512 0.211236 O\n0.093141 0.906589 0.500000 O\n0.674509 0.180019 0.500000 O\n0.597221 0.691512 0.788764 O\n0.097222 0.308488 0.711237 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Li",
"V",
"B",
"O"
],
"chemical_system": "B-Li-O-V",
"density": 3.2032649275288194,
"density_atomic": 0.11052193466583192,
"volume": 144.76764316854138,
"volume_molar": 5.448819529090054,
"formula_full": "Li4 V2 B2 O8",
"formula_reduced": "Li2VBO4",
"formula_anonymous": "ABC2D4",
"energy_above_hull": 2.596025097916667,
"spacegroup": 31
}
]
}