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{
"id": "jvasp-29747",
"created_at": "2022-09-04T14:37:06.226145Z",
"updated_at": "2022-09-04T14:37:06.226169Z",
"structure_string": "Ga2 Fe2 S5\n1.0\n3.615790 0.013274 14.715666\n1.792619 3.140164 14.715666\n0.022764 0.013274 15.153357\nGa Fe S\n2 2 5\ndirect\n0.725208 0.725204 0.725210 Ga\n0.274793 0.274792 0.274794 Ga\n0.136636 0.136635 0.136637 Fe\n0.863365 0.863361 0.863367 Fe\n0.631618 0.631615 0.631620 S\n0.225222 0.225221 0.225222 S\n0.368383 0.368381 0.368384 S\n0.774779 0.774775 0.774781 S\n0.500000 0.499998 0.500002 S\n",
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{
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"updated_at": "2022-09-04T14:37:11.935897Z",
"structure_string": "Mg4 Sb4 O10\n1.0\n3.135508 0.000004 0.000293\n-0.000068 9.585816 0.003287\n-0.000596 -0.002692 8.390610\nMg Sb O\n4 4 10\ndirect\n0.500041 -0.015206 0.819315 Mg\n0.499957 -0.019044 0.169863 Mg\n0.500027 0.519027 0.669803 Mg\n0.499966 0.515229 0.319271 Mg\n0.000032 0.795566 0.537897 Sb\n-0.000039 0.198258 0.465974 Sb\n-0.000019 0.704452 0.037887 Sb\n0.000021 0.301782 0.965983 Sb\n0.500030 0.736463 0.687787 O\n0.000035 0.446899 0.801469 O\n0.500027 0.198494 0.855160 O\n0.499973 0.763502 0.187816 O\n0.000010 0.552232 0.498725 O\n-0.000031 0.053101 0.301516 O\n-0.000044 0.524390 0.163790 O\n-0.000005 -0.052242 -0.001212 O\n0.000042 0.975592 0.663852 O\n0.499955 0.301508 0.355107 O\n",
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"formula_full": "Mg4 Sb4 O10",
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"spacegroup": 26
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{
"id": "jvasp-9550",
"created_at": "2022-09-04T14:37:07.218377Z",
"updated_at": "2022-09-04T14:37:07.218398Z",
"structure_string": "Mg4 Ti4 O10\n1.0\n0.000000 5.996049 -0.004224\n3.184573 0.000000 0.000000\n0.000000 -0.008249 -11.082633\nMg Ti O\n4 4 10\ndirect\n0.756976 0.500000 0.095712 Mg\n0.427199 0.500000 0.878160 Mg\n0.072754 0.500000 0.378153 Mg\n0.743037 0.500000 0.595723 Mg\n0.554135 0.000000 0.365673 Ti\n0.216282 0.000000 0.634107 Ti\n0.945851 0.000000 0.865679 Ti\n0.283740 0.000000 0.134114 Ti\n0.753627 0.500000 0.405103 O\n0.217049 0.000000 0.311939 O\n0.384534 0.500000 0.052278 O\n0.746340 0.500000 0.905089 O\n0.502951 0.000000 0.559618 O\n0.282921 0.000000 0.811941 O\n0.874335 0.000000 0.697425 O\n-0.002933 0.000000 0.059592 O\n0.625714 0.000000 0.197423 O\n0.115488 0.500000 0.552266 O\n",
"nsites": 18,
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"formula_full": "Mg4 Ti4 O10",
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},
{
"id": "jvasp-109376",
"created_at": "2022-09-04T14:38:11.766723Z",
"updated_at": "2022-09-04T14:38:11.766751Z",
"structure_string": "Nb5 N2 O2\n1.0\n4.241878 0.001923 3.389393\n1.982028 3.750346 3.389393\n-0.018947 -0.011423 6.844825\nNb N O\n5 2 2\ndirect\n0.581876 0.581877 0.621856 Nb\n0.771477 0.771477 0.821842 Nb\n0.999381 0.999382 0.979007 Nb\n0.222356 0.222356 0.139148 Nb\n0.399783 0.399784 0.451482 Nb\n0.485545 0.485545 0.040206 N\n0.696814 0.696814 0.210179 N\n0.907713 0.907713 0.384747 O\n0.135056 0.135057 0.551530 O\n",
"nsites": 9,
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"elements": [
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"density_atomic": 0.0824227952429443,
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"spacegroup": 8
},
{
"id": "jvasp-12791",
"created_at": "2022-09-04T14:37:10.846901Z",
"updated_at": "2022-09-04T14:37:10.846921Z",
"structure_string": "Sc8 Cu8 O20\n1.0\n3.231736 0.000000 0.000000\n0.000000 10.542983 0.000000\n0.000000 0.000000 12.103181\nSc Cu O\n8 8 20\ndirect\n0.718001 0.460503 0.669325 Sc\n0.781779 0.789357 0.999576 Sc\n0.218223 0.210643 0.499576 Sc\n0.718223 0.289357 0.999576 Sc\n0.281778 0.710643 0.499576 Sc\n0.782001 0.960503 0.669325 Sc\n0.218000 0.039497 0.169325 Sc\n0.282000 0.539496 0.169325 Sc\n0.851794 0.760358 0.278597 Cu\n0.344919 0.009661 0.890742 Cu\n0.655082 0.990339 0.390742 Cu\n0.155082 0.509661 0.890742 Cu\n0.844919 0.490339 0.390742 Cu\n0.351794 0.739641 0.778597 Cu\n0.648208 0.260359 0.278597 Cu\n0.148207 0.239641 0.778597 Cu\n0.784073 0.669024 0.135815 O\n0.215928 0.330976 0.635815 O\n0.272707 0.918835 0.033612 O\n0.287341 0.681923 0.934842 O\n0.727294 0.081164 0.533612 O\n0.227293 0.418835 0.033612 O\n0.772708 0.581164 0.533612 O\n0.717376 0.932464 0.234860 O\n0.282625 0.067536 0.734860 O\n0.782626 0.432464 0.234860 O\n0.284072 0.830975 0.635815 O\n0.217376 0.567536 0.734860 O\n0.790673 0.375257 0.834630 O\n0.290672 0.124743 0.334630 O\n0.709329 0.875257 0.834630 O\n0.787341 0.818076 0.434842 O\n0.212660 0.181923 0.934842 O\n0.712660 0.318077 0.434842 O\n0.209329 0.624743 0.334630 O\n0.715929 0.169024 0.135815 O\n",
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"density_atomic": 0.08729785852886594,
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"formula_full": "Sc8 Cu8 O20",
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"formula_anonymous": "A2B2C5",
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},
{
"id": "jvasp-9563",
"created_at": "2022-09-04T14:37:01.859507Z",
"updated_at": "2022-09-04T14:37:01.859546Z",
"structure_string": "Zn4 Bi4 O10\n1.0\n3.544295 0.012593 -0.428465\n-0.008327 6.258888 0.116294\n-2.137726 -0.225992 12.018447\nZn Bi O\n4 4 10\ndirect\n0.896798 0.263370 0.146817 Zn\n0.634073 0.633754 0.883935 Zn\n0.133967 0.866242 0.383930 Zn\n0.396888 0.236649 0.646817 Zn\n0.641088 0.359307 0.391276 Bi\n-0.117511 0.761481 0.632363 Bi\n0.141217 0.140681 0.891274 Bi\n0.382426 0.738528 0.132368 Bi\n0.067001 0.151599 0.317120 O\n0.597881 0.728642 0.347795 O\n0.800981 0.576712 0.050890 O\n0.567137 0.348394 0.817128 O\n-0.715423 0.467567 0.534878 O\n0.097997 0.771349 0.847791 O\n-0.055095 0.100453 0.694924 O\n0.784673 0.032432 0.034888 O\n0.444832 0.399550 0.194924 O\n0.301038 0.923294 0.550884 O\n",
"nsites": 18,
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"density_atomic": 0.06897422132875212,
"volume": 260.9670635382243,
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"formula_full": "Zn4 Bi4 O10",
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"spacegroup": 26
},
{
"id": "jvasp-9624",
"created_at": "2022-09-04T14:37:19.373940Z",
"updated_at": "2022-09-04T14:37:19.373964Z",
"structure_string": "Ca4 Cr4 O10\n1.0\n0.000000 5.289397 -0.000072\n3.918151 0.000000 0.000000\n0.000000 -0.000341 -10.196716\nCa Cr O\n4 4 10\ndirect\n0.787170 0.500000 0.879245 Ca\n0.212833 0.500000 0.120755 Ca\n0.287171 0.500000 0.620758 Ca\n0.712830 0.500000 0.379243 Ca\n0.765274 0.000000 0.632235 Cr\n0.234726 0.000000 0.367766 Cr\n0.734725 0.000000 0.132232 Cr\n0.265276 0.000000 0.867767 Cr\n0.788475 0.500000 0.611806 O\n0.102200 0.000000 0.703429 O\n0.288475 0.500000 0.888196 O\n0.711524 0.500000 0.111803 O\n0.500001 0.000000 0.500000 O\n0.397807 0.000000 0.203433 O\n0.897803 0.000000 0.296571 O\n0.000002 0.000000 0.000001 O\n0.602195 0.000000 0.796568 O\n0.211523 0.500000 0.388195 O\n",
"nsites": 18,
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"density": 4.151204791820899,
"density_atomic": 0.08517749188595519,
"volume": 211.32343300387785,
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"formula_full": "Ca4 Cr4 O10",
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"spacegroup": 55
},
{
"id": "jvasp-9628",
"created_at": "2022-09-04T14:37:15.596795Z",
"updated_at": "2022-09-04T14:37:15.596815Z",
"structure_string": "Ca4 Fe4 O10\n1.0\n0.000000 5.308825 -0.000317\n3.770691 0.000000 0.000000\n0.000000 -0.000116 -10.141479\nCa Fe O\n4 4 10\ndirect\n0.806170 0.500000 0.866112 Ca\n0.193831 0.500000 0.133887 Ca\n0.306168 0.500000 0.633886 Ca\n0.693831 0.500000 0.366115 Ca\n0.782061 0.000000 0.618044 Fe\n0.217939 0.000000 0.381957 Fe\n0.717943 0.000000 0.118046 Fe\n0.282057 0.000000 0.881954 Fe\n0.792119 0.500000 0.604815 O\n0.076897 0.000000 0.715395 O\n0.292122 0.500000 0.895184 O\n0.707879 0.500000 0.104816 O\n0.500000 0.000000 0.500000 O\n0.423101 0.000000 0.215393 O\n0.923102 0.000000 0.284605 O\n0.000000 0.000000 0.000000 O\n0.576899 0.000000 0.784607 O\n0.207880 0.500000 0.395186 O\n",
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{
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"created_at": "2022-09-04T14:38:40.492041Z",
"updated_at": "2022-09-04T14:38:40.492072Z",
"structure_string": "Ba4 Sc2 Cu2 O9\n1.0\n8.501325 0.012032 2.981419\n6.462183 5.533967 2.905455\n-0.006587 0.017838 5.886874\nBa Sc Cu O\n4 2 2 9\ndirect\n0.877905 0.385486 0.122095 Ba\n0.385486 0.877905 0.614513 Ba\n0.614514 0.122095 0.385486 Ba\n0.122094 0.614514 0.877904 Ba\n0.500000 -0.000000 -0.000000 Sc\n-0.000001 0.500000 0.499999 Sc\n0.731063 0.268937 0.731063 Cu\n0.268936 0.731064 0.268936 Cu\n0.250000 0.250000 0.250000 O\n0.256288 0.256289 0.743711 O\n0.743711 0.743712 0.256288 O\n0.882720 0.341516 0.658484 O\n0.658484 0.117280 0.882720 O\n0.341515 0.882721 0.117279 O\n0.750000 0.750000 0.749999 O\n0.117279 0.658485 0.341515 O\n0.500000 0.500000 0.499999 O\n",
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{
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"created_at": "2022-09-04T14:38:54.254287Z",
"updated_at": "2022-09-04T14:38:54.254315Z",
"structure_string": "Ti4 Pb2 O9 F2\n1.0\n5.744325 -0.009881 5.090161\n4.465998 3.612787 5.090161\n-0.004116 -0.001452 10.330647\nTi Pb O F\n4 2 9 2\ndirect\n0.660764 0.660767 0.774131 Ti\n0.339234 0.339235 0.225869 Ti\n0.621001 0.621003 0.453223 Ti\n0.378997 0.378999 0.546777 Ti\n0.082523 0.082523 0.159089 Pb\n0.917475 0.917478 0.840911 Pb\n0.379434 0.379435 0.353187 O\n0.620564 0.620567 0.646813 O\n0.561954 0.561956 0.335916 O\n0.438043 0.438046 0.664085 O\n0.852503 0.852506 0.569612 O\n0.147495 0.147496 0.430388 O\n0.802590 0.802593 0.240849 O\n0.197407 0.197409 0.759152 O\n0.499999 0.500001 -0.000000 O\n0.713993 0.713996 0.936564 F\n0.286005 0.286006 0.063436 F\n",
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],
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{
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"created_at": "2022-09-04T14:36:22.166582Z",
"updated_at": "2022-09-04T14:36:22.166607Z",
"structure_string": "Al4 Si4 H8 O18\n1.0\n2.580456 4.512532 -0.300760\n-2.580456 4.512532 0.300760\n0.001132 0.000000 14.352681\nAl Si H O\n4 4 8 18\ndirect\n0.662349 0.831011 0.731485 Al\n0.168989 0.337650 0.231485 Al\n0.003032 0.160504 0.730133 Al\n0.839495 0.996968 0.230133 Al\n0.611311 0.585574 0.536941 Si\n0.414426 0.388688 0.036941 Si\n0.927538 0.926907 0.536026 Si\n0.073093 0.072461 0.036026 Si\n0.858731 0.304572 0.358662 H\n0.695427 0.141269 0.858662 H\n0.244700 0.632785 0.359002 H\n0.367215 0.755300 0.859002 H\n0.555224 0.953038 0.360570 H\n0.046962 0.444776 0.860570 H\n0.670692 0.691796 0.154668 H\n0.308204 0.329307 0.654668 H\n0.142968 0.646091 0.298441 O\n0.353909 0.857032 0.798441 O\n0.523845 0.031245 0.294859 O\n0.968754 0.476155 0.794859 O\n0.858922 0.691169 0.154481 O\n0.308830 0.141077 0.654481 O\n0.089876 0.073485 0.149068 O\n0.926514 0.910123 0.649068 O\n0.715312 0.808126 0.488778 O\n0.686964 0.530113 0.649690 O\n0.277747 0.741166 0.000861 O\n0.258833 0.722253 0.500861 O\n0.729164 0.209076 0.988456 O\n0.790923 0.270836 0.488456 O\n0.191874 0.284688 0.988778 O\n0.739180 0.091703 0.794750 O\n0.469886 0.313035 0.149690 O\n0.908297 0.260820 0.294750 O\n",
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"formula_full": "Al4 Si4 H8 O18",
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{
"id": "jvasp-30068",
"created_at": "2022-09-04T14:38:09.004398Z",
"updated_at": "2022-09-04T14:38:09.004425Z",
"structure_string": "Al2 Si2 H4 O9\n1.0\n2.489025 4.509024 -0.810689\n-2.533301 4.508586 0.530071\n-0.032830 -0.013310 7.383734\nAl Si H O\n2 2 4 9\ndirect\n0.797284 0.194587 0.480701 Al\n0.126177 0.536975 0.478276 Al\n0.333419 0.343090 0.089783 Si\n0.675997 0.657704 0.091624 Si\n0.209901 0.920011 0.326398 H\n0.237743 0.108123 0.739534 H\n0.553175 0.456531 0.737920 H\n0.862247 0.769559 0.734072 H\n0.129953 0.206142 0.608602 O\n0.022221 0.919943 0.326182 O\n0.964183 0.570558 0.995244 O\n0.404829 0.303200 0.316037 O\n0.503668 0.495577 0.994971 O\n0.785440 0.541916 0.317525 O\n0.513697 0.435796 0.608262 O\n0.431603 0.024700 0.018856 O\n0.897175 0.818879 0.613104 O\n",
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}
]
}