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{
"id": "jvasp-59031",
"created_at": "2022-09-04T14:37:55.212770Z",
"updated_at": "2022-09-04T14:37:55.212784Z",
"structure_string": "K8 Mn2 Br12\n1.0\n8.883085 0.029062 0.029152\n0.029150 8.883085 0.029152\n0.029062 0.029062 8.883086\nK Mn Br\n8 2 12\ndirect\n0.250000 0.250000 0.250000 K\n0.750000 0.750000 0.750000 K\n0.629463 0.870538 0.250000 K\n0.250000 0.629463 0.870537 K\n0.870538 0.250000 0.629463 K\n0.370537 0.129463 0.750000 K\n0.750000 0.370537 0.129463 K\n0.129463 0.750000 0.370537 K\n0.000000 0.000000 0.000000 Mn\n0.500000 0.500000 0.500000 Mn\n0.442787 0.792637 0.568351 Br\n0.057213 0.931649 0.707363 Br\n0.931649 0.707363 0.057213 Br\n0.707363 0.057213 0.931649 Br\n0.207363 0.431649 0.557214 Br\n0.292637 0.942787 0.068351 Br\n0.557214 0.207363 0.431649 Br\n0.942787 0.068351 0.292637 Br\n0.068351 0.292637 0.942787 Br\n0.568351 0.442786 0.792637 Br\n0.431649 0.557214 0.207363 Br\n0.792637 0.568351 0.442786 Br\n",
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{
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"structure_string": "Li4 V4 F14\n1.0\n3.264916 6.072467 0.000000\n-3.960390 6.043279 -0.001705\n3.386526 2.093143 6.029604\nLi V F\n4 4 14\ndirect\n0.000000 0.500000 -0.000000 Li\n0.000001 0.499999 0.499999 Li\n0.000000 0.000000 0.000000 Li\n0.500001 -0.000001 0.500000 Li\n0.500001 0.500000 -0.000000 V\n0.500001 0.499999 0.499999 V\n0.500000 -0.000000 -0.000000 V\n0.000000 -0.000001 0.500000 V\n0.748406 0.170420 0.414247 F\n0.666927 0.670419 0.914248 F\n0.251596 0.085751 0.329579 F\n0.333075 0.585750 0.829578 F\n0.765028 0.584892 0.415107 F\n0.234974 0.415107 0.584892 F\n0.251596 0.829578 0.585750 F\n0.748406 0.914248 0.670420 F\n0.333075 0.329579 0.085752 F\n0.234974 0.084892 0.915107 F\n0.765028 0.915107 0.084892 F\n0.157463 0.750000 0.249999 F\n0.666927 0.414248 0.170420 F\n0.842539 0.249999 0.749999 F\n",
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{
"id": "jvasp-32125",
"created_at": "2022-09-04T14:38:05.408032Z",
"updated_at": "2022-09-04T14:38:05.408060Z",
"structure_string": "Cu2 H12 N4 Cl4\n1.0\n0.000000 -0.000000 -5.771194\n3.810615 -5.387542 0.000000\n-3.810615 -5.387542 0.000000\nCu H N Cl\n2 12 4 4\ndirect\n0.750000 0.110075 0.110075 Cu\n0.250000 0.889924 0.889924 Cu\n0.894343 0.463082 0.841263 H\n0.605656 0.463082 0.841263 H\n0.750000 0.323346 0.713863 H\n0.394342 0.158737 0.536918 H\n0.105657 0.158737 0.536918 H\n0.250000 0.286136 0.676654 H\n0.605656 0.841263 0.463082 H\n0.750000 0.713863 0.323346 H\n0.250000 0.676654 0.286136 H\n0.394342 0.536918 0.158737 H\n0.105657 0.536918 0.158737 H\n0.894343 0.841263 0.463082 H\n0.250000 0.631313 0.150878 N\n0.750000 0.849122 0.368688 N\n0.250000 0.150878 0.631313 N\n0.750000 0.368688 0.849122 N\n0.250000 0.664898 0.664898 Cl\n0.250000 0.111926 0.111926 Cl\n0.750000 0.335103 0.335103 Cl\n0.750000 0.888073 0.888073 Cl\n",
"nsites": 22,
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"elements": [
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{
"id": "jvasp-29495",
"created_at": "2022-09-04T14:37:53.410792Z",
"updated_at": "2022-09-04T14:37:53.410813Z",
"structure_string": "Cu4 As8 S6 Cl4\n1.0\n6.075829 0.000000 -1.380195\n0.000000 7.012626 0.000000\n0.022249 0.000000 11.775958\nCu As S Cl\n4 8 6 4\ndirect\n0.442296 0.971442 0.812021 Cu\n0.557705 0.028558 0.187978 Cu\n0.442296 0.528558 0.812021 Cu\n0.557705 0.471442 0.187978 Cu\n0.735203 0.068782 0.604641 As\n0.988232 0.250000 0.899480 As\n0.735203 0.431218 0.604641 As\n0.076387 0.250000 0.590949 As\n0.923613 0.750000 0.409050 As\n0.264797 0.568782 0.395358 As\n0.011768 0.750000 0.100520 As\n0.264797 0.931218 0.395358 As\n0.197396 0.003152 0.199956 S\n0.802605 0.503152 0.800044 S\n0.197396 0.496849 0.199956 S\n0.257080 0.250000 0.785406 S\n0.742920 0.750000 0.214594 S\n0.802605 -0.003152 0.800044 S\n0.386764 0.750000 0.949012 Cl\n0.290152 0.750000 0.645145 Cl\n0.613236 0.250000 0.050988 Cl\n0.709848 0.250000 0.354855 Cl\n",
"nsites": 22,
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"density_atomic": 0.04382822253631008,
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{
"id": "jvasp-22282",
"created_at": "2022-09-04T14:37:54.109514Z",
"updated_at": "2022-09-04T14:37:54.109531Z",
"structure_string": "Al18 Co4\n1.0\n0.000000 6.225871 -0.011690\n6.304204 0.000000 0.000000\n0.000000 -0.715442 -8.549376\nAl Co\n18 4\ndirect\n0.000000 0.000000 0.000000 Al\n0.216982 0.883577 0.545368 Al\n0.783018 0.383577 0.954633 Al\n0.783018 0.116422 0.454632 Al\n0.216982 0.616422 0.045368 Al\n0.390007 0.309624 0.497132 Al\n0.609993 0.809624 0.002868 Al\n0.609993 0.690375 0.502868 Al\n0.087729 0.208013 0.727731 Al\n0.390008 0.190376 0.997132 Al\n0.912271 0.791987 0.272269 Al\n0.087729 0.291987 0.227731 Al\n0.405022 0.530227 0.769457 Al\n0.594978 0.030227 0.730544 Al\n0.594978 0.469772 0.230544 Al\n0.405022 0.969772 0.269457 Al\n0.000000 0.500000 0.500000 Al\n0.912271 0.708013 0.772269 Al\n0.736486 0.379931 0.666426 Co\n0.263514 0.620069 0.333575 Co\n0.736486 0.120069 0.166426 Co\n0.263514 0.879930 0.833575 Co\n",
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"elements": [
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{
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"created_at": "2022-09-04T14:38:04.506890Z",
"updated_at": "2022-09-04T14:38:04.506904Z",
"structure_string": "Pr6 Ta2 O14\n1.0\n6.721436 -0.024359 -0.000000\n-2.445870 6.260671 0.000000\n-0.000000 0.000000 7.744995\nPr Ta O\n6 2 14\ndirect\n0.524943 0.073418 0.250000 Pr\n0.475057 0.926581 0.750000 Pr\n0.073418 0.524943 0.250000 Pr\n0.926582 0.475057 0.750000 Pr\n0.000000 0.000000 0.500000 Pr\n0.000000 0.000000 0.000000 Pr\n0.500000 0.500000 0.500000 Ta\n0.500000 0.500000 0.000000 Ta\n0.439473 0.188010 0.535966 O\n0.560527 0.811989 0.035966 O\n0.811990 0.560527 0.035966 O\n0.569646 0.569646 0.750000 O\n0.439473 0.188010 0.964035 O\n0.811990 0.560527 0.464035 O\n0.188011 0.439473 0.964035 O\n0.155317 0.893890 0.250000 O\n0.844684 0.106109 0.750000 O\n0.893891 0.155316 0.250000 O\n0.106109 0.844683 0.750000 O\n0.430354 0.430354 0.250000 O\n0.560527 0.811989 0.464035 O\n0.188011 0.439473 0.535966 O\n",
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{
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"created_at": "2022-09-04T14:38:02.012513Z",
"updated_at": "2022-09-04T14:38:02.012534Z",
"structure_string": "Ti2 P2 Cl18\n1.0\n6.822463 -0.065378 0.056659\n-0.889405 8.803935 0.084756\n-1.051659 -1.865178 9.098709\nTi P Cl\n2 2 18\ndirect\n0.381486 0.365314 0.318976 Ti\n0.618513 0.634685 0.681025 Ti\n0.048943 0.189094 0.776978 P\n0.951056 0.810905 0.223023 P\n0.736733 0.942717 0.233229 Cl\n0.263266 0.057282 0.766772 Cl\n0.063830 0.801225 0.421475 Cl\n0.936169 0.198774 0.578525 Cl\n0.714858 0.485282 0.449570 Cl\n0.158546 0.902355 0.121020 Cl\n0.285141 0.514717 0.550431 Cl\n0.515498 0.240456 0.122873 Cl\n0.053212 0.287817 0.242888 Cl\n0.841453 0.097644 0.878980 Cl\n0.585398 0.839044 0.560752 Cl\n0.414601 0.160955 0.439249 Cl\n0.625109 0.413758 0.783006 Cl\n0.374889 0.586241 0.216994 Cl\n0.844553 0.604268 0.113315 Cl\n0.946787 0.712182 0.757113 Cl\n0.484501 0.759543 0.877128 Cl\n0.155446 0.395731 0.886685 Cl\n",
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{
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"created_at": "2022-09-04T14:37:56.660839Z",
"updated_at": "2022-09-04T14:37:56.660859Z",
"structure_string": "Y4 Si4 O14\n1.0\n0.000000 5.076157 0.018285\n8.103500 0.000000 0.000000\n0.000000 -2.403409 -6.980543\nY Si O\n4 4 14\ndirect\n0.727908 0.508436 0.252223 Y\n0.272093 0.491564 0.747777 Y\n0.272093 0.008436 0.747777 Y\n0.727908 0.991564 0.252223 Y\n0.209202 0.750000 0.130991 Si\n0.654108 0.750000 0.574909 Si\n0.790799 0.250000 0.869009 Si\n0.345893 0.250000 0.425091 Si\n0.168555 0.079210 0.405832 O\n0.489047 0.750000 0.335284 O\n0.924121 0.750000 0.184714 O\n0.570528 0.250000 0.310868 O\n0.429473 0.750000 0.689132 O\n0.168555 0.420790 0.405832 O\n0.831446 0.920790 0.594168 O\n0.831446 0.579210 0.594168 O\n0.510953 0.250000 0.664716 O\n0.280844 0.916283 0.032462 O\n0.719157 0.083717 0.967538 O\n0.280844 0.583717 0.032462 O\n0.719157 0.416283 0.967538 O\n0.075879 0.250000 0.815286 O\n",
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{
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"created_at": "2022-09-04T14:37:56.684047Z",
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"structure_string": "Li4 Cr4 O14\n1.0\n6.427631 0.022465 -0.054203\n0.732085 6.339803 -0.146052\n2.720132 0.360078 6.726279\nLi Cr O\n4 4 14\ndirect\n0.085222 0.543601 0.338419 Li\n0.758305 0.841941 0.204231 Li\n0.578947 0.594529 0.902176 Li\n0.051998 0.238490 0.649098 Li\n0.211415 0.031376 0.209477 Cr\n0.612425 0.370688 0.308274 Cr\n0.088135 0.700776 0.778394 Cr\n0.523144 0.141975 0.744243 Cr\n0.291460 0.608290 0.859763 O\n0.288344 0.138875 0.959950 O\n0.638943 0.906945 0.694135 O\n0.746124 0.550395 0.354909 O\n0.053198 0.838996 0.242572 O\n0.455833 0.248229 0.543494 O\n0.442882 0.476085 0.198121 O\n0.126379 0.944422 0.693346 O\n0.788164 0.191245 0.169989 O\n0.703434 0.282054 0.774035 O\n0.084217 0.217296 0.367198 O\n0.440864 0.936658 0.239580 O\n0.087611 0.545510 0.602905 O\n0.835502 0.696868 0.960349 O\n",
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],
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{
"id": "jvasp-51707",
"created_at": "2022-09-04T14:37:54.246343Z",
"updated_at": "2022-09-04T14:37:54.246376Z",
"structure_string": "Li8 H12 Os2\n1.0\n4.076941 2.353823 3.333973\n-4.076941 2.353823 3.333973\n-0.000000 -4.707646 3.333973\nLi H Os\n8 12 2\ndirect\n0.250000 0.250000 0.250000 Li\n0.749999 0.749999 0.750000 Li\n0.638133 0.861865 0.250000 Li\n0.861865 0.249999 0.638134 Li\n0.249999 0.638133 0.861866 Li\n0.138134 0.749999 0.361866 Li\n0.749999 0.361865 0.138134 Li\n0.361865 0.138134 0.750000 Li\n0.292509 0.953809 0.055563 H\n0.055562 0.292509 0.953810 H\n0.953809 0.055562 0.292509 H\n0.555562 0.453808 0.792510 H\n0.792508 0.555562 0.453810 H\n0.453808 0.792508 0.555563 H\n0.444437 0.546190 0.207491 H\n0.944436 0.707490 0.046191 H\n0.046190 0.944436 0.707491 H\n0.499999 0.499999 0.500000 H\n0.207490 0.444436 0.546191 H\n0.546190 0.207490 0.444437 H\n0.707490 0.046190 0.944437 Os\n0.000000 0.000000 0.000000 Os\n",
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],
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{
"id": "jvasp-58959",
"created_at": "2022-09-04T14:38:04.721859Z",
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"structure_string": "Cd2 Au4 F16\n1.0\n5.740327 -0.000000 0.000000\n0.000000 5.740327 -0.000000\n-0.000000 0.000000 10.425148\nCd Au F\n2 4 16\ndirect\n0.000000 0.000000 0.250000 Cd\n0.000000 0.000000 0.750000 Cd\n0.500000 0.000000 0.000000 Au\n0.000000 0.500000 0.000000 Au\n0.000000 0.500000 0.500000 Au\n0.500000 0.000000 0.500000 Au\n0.310172 0.155087 0.369219 F\n0.689829 0.844914 0.369219 F\n0.155087 0.310172 0.130781 F\n0.155087 0.689829 0.369219 F\n0.844914 0.310172 0.369219 F\n0.689829 0.155087 0.130781 F\n0.310172 0.844914 0.130781 F\n0.155087 0.689829 0.630781 F\n0.310172 0.844914 0.869219 F\n0.155087 0.310172 0.869219 F\n0.844914 0.310172 0.630781 F\n0.844914 0.689829 0.869219 F\n0.310172 0.155087 0.630781 F\n0.689829 0.844914 0.630781 F\n0.844914 0.689829 0.130781 F\n0.689829 0.155087 0.869219 F\n",
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{
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"created_at": "2022-09-04T14:37:54.350633Z",
"updated_at": "2022-09-04T14:37:54.350662Z",
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"elements": [
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],
"chemical_system": "Er-O-Zr",
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"density_atomic": 0.07835854877617589,
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"formula_reduced": "Er2Zr2O7",
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"spacegroup": 51
}
]
}