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{
"id": "jvasp-25626",
"created_at": "2022-09-04T14:37:48.605375Z",
"updated_at": "2022-09-04T14:37:48.605407Z",
"structure_string": "Ba1 Si6 N8 O1\n1.0\n4.553892 -0.000000 1.744923\n1.871893 6.278793 1.929564\n-0.005854 0.012309 6.830101\nBa Si N O\n1 6 8 1\ndirect\n0.495713 0.500000 0.499999 Ba\n0.180036 0.644561 0.037605 Si\n0.686059 0.838905 0.838904 Si\n0.180037 0.037606 0.644561 Si\n0.363869 0.161095 0.161095 Si\n0.862204 0.962394 0.355438 Si\n0.862204 0.355439 0.962394 Si\n0.051388 0.726099 0.273900 N\n0.904317 0.953294 0.602890 N\n0.051388 0.273901 0.726099 N\n0.987888 0.187187 0.187187 N\n0.904317 0.602891 0.953293 N\n0.362262 0.812812 0.812812 N\n0.460502 0.397109 0.046706 N\n0.460502 0.046706 0.397109 N\n0.610815 0.000000 -0.000000 O\n",
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{
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"structure_string": "Ca10 As6\n1.0\n4.240878 -7.345416 -0.000000\n4.240878 7.345416 0.000000\n-0.000000 -0.000000 6.713984\nCa As\n10 6\ndirect\n0.333333 0.666667 0.000000 Ca\n0.666667 0.333333 0.500000 Ca\n0.666667 0.333333 0.000000 Ca\n0.333333 0.666667 0.500000 Ca\n-0.000000 0.253900 0.750000 Ca\n0.253900 0.253900 0.250000 Ca\n0.746101 -0.000000 0.250000 Ca\n0.253900 -0.000000 0.750000 Ca\n0.746101 0.746101 0.750000 Ca\n-0.000000 0.746101 0.250000 Ca\n-0.000000 0.610787 0.750000 As\n0.610787 0.610787 0.250000 As\n0.389213 -0.000000 0.250000 As\n0.610787 -0.000000 0.750000 As\n0.389213 0.389213 0.750000 As\n-0.000000 0.389213 0.250000 As\n",
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{
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"created_at": "2022-09-04T14:38:03.128680Z",
"updated_at": "2022-09-04T14:38:03.128698Z",
"structure_string": "Li4 Mn1 Co3 O8\n1.0\n5.708972 0.026613 -0.007556\n-0.026781 5.708552 -0.004276\n-2.835795 -2.864756 4.042966\nLi Mn Co O\n4 1 3 8\ndirect\n0.499999 0.499999 -0.000001 Li\n0.499999 0.499999 0.499999 Li\n-0.000000 0.500000 -0.000001 Li\n-0.000000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Mn\n0.500000 -0.000001 -0.000001 Co\n0.499999 -0.000001 0.500000 Co\n-0.000000 -0.000000 0.500000 Co\n0.759772 0.778595 0.018838 O\n0.759766 0.778583 0.519544 O\n0.740862 0.222576 0.481712 O\n0.259063 0.778595 0.018841 O\n0.740936 0.221403 0.981158 O\n0.259136 0.777422 0.518287 O\n0.240232 0.221415 0.480455 O\n0.240227 0.221403 0.981161 O\n",
"nsites": 16,
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"formula_anonymous": "AB3C4D8",
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{
"id": "jvasp-30178",
"created_at": "2022-09-04T14:37:56.178514Z",
"updated_at": "2022-09-04T14:37:56.178530Z",
"structure_string": "Ti4 O4 F8\n1.0\n4.857353 0.000000 -1.067046\n0.000000 9.125076 0.000000\n-1.477874 0.000000 4.850362\nTi O F\n4 4 8\ndirect\n-0.122574 0.437328 0.808727 Ti\n0.431419 0.182779 0.808936 Ti\n0.568581 0.682779 0.191062 Ti\n0.122575 0.937328 0.191273 Ti\n0.194441 0.059998 0.500247 O\n0.149300 0.310036 0.798622 O\n0.850700 0.810036 0.201376 O\n0.805559 0.559998 0.499752 O\n0.443700 0.067172 0.128853 F\n0.184885 0.553006 0.128418 F\n0.205467 0.810122 -0.089357 F\n0.520368 0.310008 0.540562 F\n0.479631 0.810009 0.459436 F\n0.794532 0.310122 0.089356 F\n0.815115 0.053006 0.871581 F\n0.556299 0.567173 -0.128854 F\n",
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{
"id": "jvasp-29965",
"created_at": "2022-09-04T14:37:56.577998Z",
"updated_at": "2022-09-04T14:37:56.578016Z",
"structure_string": "Nd1 Pb4 F11\n1.0\n3.584192 0.002178 2.067535\n1.195238 3.380378 2.070230\n-0.221481 -0.159597 21.090811\nNd Pb F\n1 4 11\ndirect\n0.939120 0.004800 0.810285 Nd\n0.956265 0.024013 -0.000872 Pb\n0.954936 0.022673 0.199942 Pb\n0.952240 0.019366 0.401804 Pb\n0.946801 0.013374 0.605286 Pb\n0.196618 0.264380 0.054910 F\n0.712115 0.779749 0.145679 F\n0.201043 0.268276 0.452475 F\n0.201230 0.269135 0.252095 F\n0.704893 0.771953 0.350244 F\n0.176216 0.242730 0.667662 F\n0.696195 0.762543 0.555746 F\n0.266814 0.333010 0.813449 F\n0.717127 0.783344 0.743241 F\n0.484945 0.551901 0.882249 F\n0.705442 0.772754 0.949800 F\n",
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{
"id": "jvasp-40542",
"created_at": "2022-09-04T14:37:47.390705Z",
"updated_at": "2022-09-04T14:37:47.390727Z",
"structure_string": "Rb2 Ta2 Ge2 S10\n1.0\n7.034489 0.024766 -0.045809\n1.795286 6.777878 -0.109876\n1.810642 2.664292 8.394517\nRb Ta Ge S\n2 2 2 10\ndirect\n0.582628 0.374073 0.314598 Rb\n0.417372 0.625928 0.685402 Rb\n0.239589 0.031811 0.005318 Ta\n0.760411 0.968190 0.994682 Ta\n0.979119 0.709439 0.378544 Ge\n0.020882 0.290562 0.621456 Ge\n0.070215 0.748192 -0.000127 S\n0.435681 0.238593 0.029582 S\n0.690335 0.882276 0.293755 S\n0.226976 0.873938 0.298841 S\n0.066183 0.384423 0.351098 S\n0.933817 0.615577 0.648902 S\n0.773024 0.126063 0.701159 S\n0.309665 0.117725 0.706245 S\n0.564319 0.761408 0.970418 S\n0.929786 0.251809 0.000127 S\n",
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{
"id": "jvasp-12048",
"created_at": "2022-09-04T14:37:56.728059Z",
"updated_at": "2022-09-04T14:37:56.728075Z",
"structure_string": "Bi4 Br12\n1.0\n7.164619 0.000000 -0.197611\n0.000000 12.416967 0.000000\n-2.188132 0.000000 6.479051\nBi Br\n4 12\ndirect\n0.500341 0.333647 0.000276 Bi\n-0.000341 0.833647 -0.000276 Bi\n0.000341 0.166353 0.000276 Bi\n0.499659 0.666354 -0.000276 Bi\n0.247590 0.168439 0.742949 Br\n0.254405 0.499822 0.736420 Br\n0.253406 0.331328 0.257909 Br\n0.246594 0.831328 0.742091 Br\n0.245595 -0.000178 0.263580 Br\n0.747590 0.331561 0.742949 Br\n0.252410 0.668439 0.257051 Br\n0.754405 0.000178 0.736420 Br\n0.753406 0.168672 0.257909 Br\n0.746594 0.668672 0.742092 Br\n0.745595 0.500178 0.263580 Br\n0.752410 0.831561 0.257051 Br\n",
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"volume": 571.0256789760302,
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"formula_full": "Bi4 Br12",
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"spacegroup": 12
},
{
"id": "jvasp-58434",
"created_at": "2022-09-04T14:37:50.802067Z",
"updated_at": "2022-09-04T14:37:50.802084Z",
"structure_string": "Al4 Si2 O10\n1.0\n3.554431 0.000000 0.000000\n-1.777216 4.641022 0.000000\n0.000000 -0.000000 9.181571\nAl Si O\n4 2 10\ndirect\n0.135061 0.270121 0.432554 Al\n0.864938 0.729879 0.567446 Al\n0.135061 0.270121 0.067446 Al\n0.864938 0.729879 0.932554 Al\n0.183773 0.367547 0.750000 Si\n0.816225 0.632452 0.250000 Si\n0.312687 0.625375 0.589453 O\n0.687312 0.374624 0.410547 O\n0.687312 0.374624 0.089453 O\n0.312687 0.625375 0.910547 O\n0.054916 0.109834 0.617881 O\n0.945082 0.890166 0.382119 O\n0.739613 0.479228 0.750000 O\n0.260385 0.520772 0.250000 O\n0.054916 0.109834 0.882119 O\n0.945082 0.890166 0.117881 O\n",
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"formula_full": "Al4 Si2 O10",
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{
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"created_at": "2022-09-04T14:37:40.234666Z",
"updated_at": "2022-09-04T14:37:40.234689Z",
"structure_string": "Li4 Ti4 O8\n1.0\n5.109790 0.000000 2.950139\n1.703263 4.817556 2.950139\n0.000000 0.000000 5.900277\nLi Ti O\n4 4 8\ndirect\n0.500000 0.500000 0.000000 Li\n0.500000 0.000000 0.500000 Li\n-0.000000 0.500000 0.500000 Li\n0.500000 0.500000 0.500001 Li\n-0.000000 0.500000 0.000000 Ti\n0.500000 0.000000 0.000000 Ti\n0.000000 0.000000 0.500000 Ti\n0.000000 0.000000 0.000000 Ti\n0.760454 0.246515 0.246515 O\n0.753484 0.753486 0.753486 O\n0.246514 0.760455 0.246515 O\n0.246515 0.246515 0.760454 O\n0.246515 0.246515 0.246515 O\n0.753484 0.753486 0.239547 O\n0.239545 0.753486 0.753486 O\n0.753485 0.239546 0.753486 O\n",
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{
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"created_at": "2022-09-04T14:38:02.073715Z",
"updated_at": "2022-09-04T14:38:02.073742Z",
"structure_string": "Mo2 H4 Cl4 O6\n1.0\n9.110781 0.000000 0.000000\n0.000000 3.884234 0.000000\n0.000000 0.000000 6.915652\nMo H Cl O\n2 4 4 6\ndirect\n0.500000 0.697080 0.810383 Mo\n0.000000 0.302919 0.310383 Mo\n0.587128 0.834384 0.409546 H\n0.412872 0.834384 0.409546 H\n0.912872 0.165615 0.909546 H\n0.087128 0.165615 0.909546 H\n0.751374 0.771614 0.749959 Cl\n0.248626 0.771614 0.749959 Cl\n0.748626 0.228385 0.249959 Cl\n0.251374 0.228385 0.249959 Cl\n0.500000 0.753649 0.480108 O\n0.000000 0.246350 0.980107 O\n0.500000 0.742368 0.052691 O\n0.000000 0.257631 0.552691 O\n0.500000 0.248815 0.780607 O\n0.000000 0.751184 0.280607 O\n",
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{
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"created_at": "2022-09-04T14:37:49.721201Z",
"updated_at": "2022-09-04T14:37:49.721222Z",
"structure_string": "Na2 Ca2 C3 O9\n1.0\n4.981905 0.000000 0.000000\n0.000000 5.970168 -2.735072\n0.000000 -0.023104 6.566808\nNa Ca C O\n2 2 3 9\ndirect\n0.000000 0.925701 0.925701 Na\n0.500000 0.615482 0.615482 Na\n0.500000 0.212095 0.780186 Ca\n0.500000 0.780186 0.212094 Ca\n0.000000 0.876630 0.464228 C\n0.000000 0.464229 0.876630 C\n0.500000 0.224895 0.224895 C\n0.500000 0.414422 0.210230 O\n0.500000 0.210230 0.414422 O\n0.000000 0.885012 0.271780 O\n0.500000 0.038409 0.038409 O\n0.000000 0.271780 0.885012 O\n0.226495 0.869460 0.559061 O\n0.773506 0.559061 0.869460 O\n0.773506 0.869460 0.559061 O\n0.226495 0.559061 0.869460 O\n",
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"formula_full": "Na2 Ca2 C3 O9",
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{
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"created_at": "2022-09-04T14:37:40.408446Z",
"updated_at": "2022-09-04T14:37:40.408473Z",
"structure_string": "Zr6 N4 O6\n1.0\n-4.029733 -0.005980 0.000291\n2.006661 5.373372 0.004674\n-0.000425 -0.102212 -10.754028\nZr N O\n6 4 6\ndirect\n0.179729 0.362464 0.248034 Zr\n0.140457 0.283945 0.939376 Zr\n0.134639 0.272201 0.555863 Zr\n0.805734 0.614485 0.748727 Zr\n0.853441 0.709952 0.056093 Zr\n0.861099 0.725193 0.439217 Zr\n0.294537 0.592115 0.078129 N\n0.043797 0.090333 0.384618 N\n0.702734 0.408422 0.574206 N\n0.698851 0.400740 0.919055 N\n0.305991 0.614972 0.419208 O\n0.243975 0.490953 0.750793 O\n0.041563 0.086250 0.112070 O\n0.751156 0.505326 0.255978 O\n0.952458 0.907999 0.884231 O\n0.954976 0.913031 0.619214 O\n",
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]
}