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{
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{
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"structure_string": "Li5 Nb2 Cu3 O10\n1.0\n5.237498 -0.000544 -0.004180\n-1.595854 5.516010 0.020624\n-2.073566 -2.076833 7.097159\nLi Nb Cu O\n5 2 3 10\ndirect\n0.228177 0.860143 0.370077 Li\n0.406575 0.339948 0.808343 Li\n0.500000 0.500001 0.500000 Li\n0.593425 0.660053 0.191656 Li\n0.771824 0.139858 0.629922 Li\n0.109015 0.728611 0.699901 Nb\n0.890986 0.271390 0.300099 Nb\n0.701240 0.876982 0.901163 Cu\n0.298761 0.123020 0.098837 Cu\n0.000000 0.500000 -0.000000 Cu\n0.664438 0.350103 0.067079 O\n0.072843 0.038524 0.824064 O\n0.335563 0.649898 0.932921 O\n0.139999 0.344954 0.555682 O\n0.221518 0.520639 0.249692 O\n0.456600 0.871838 0.648866 O\n0.543401 0.128164 0.351134 O\n0.778483 0.479362 0.750307 O\n0.860001 0.655047 0.444318 O\n0.927157 0.961477 0.175935 O\n",
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{
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"structure_string": "Sm2 Cu2 Se2 F2\n1.0\n3.724828 0.000000 0.000000\n0.000000 3.724828 0.000000\n0.000000 0.000000 11.300056\nSm Cu Se F\n2 2 2 2\ndirect\n0.500000 0.000000 0.142811 Sm\n0.000000 0.500000 0.857190 Sm\n0.500000 0.500000 0.500000 Cu\n0.000000 0.000000 0.500000 Cu\n0.000000 0.500000 0.251380 Se\n0.500000 0.000000 0.748621 Se\n0.000000 0.000000 0.000000 F\n0.500000 0.500000 0.000000 F\n",
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{
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"updated_at": "2022-09-04T14:37:27.167660Z",
"structure_string": "Rb1 Cd1 N3 O6\n1.0\n5.385911 -0.014981 -0.056479\n-0.056916 5.385631 -0.056479\n-0.014865 -0.014981 5.386186\nRb Cd N O\n1 1 3 6\ndirect\n0.547628 0.547628 0.547628 Rb\n0.012111 0.012111 0.012111 Cd\n0.071504 0.464561 0.028189 N\n0.464562 0.028189 0.071504 N\n0.028190 0.071504 0.464562 N\n0.580681 0.231463 0.069675 O\n0.069675 0.580682 0.231463 O\n0.833436 0.061545 0.594637 O\n0.594636 0.833436 0.061545 O\n0.061545 0.594636 0.833436 O\n0.231463 0.069676 0.580682 O\n",
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{
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"created_at": "2022-09-04T14:37:27.130181Z",
"updated_at": "2022-09-04T14:37:27.130212Z",
"structure_string": "Li8 H4 I4 O4\n1.0\n5.527022 -0.000000 0.000000\n0.000000 6.646584 0.000000\n0.000000 0.000000 10.182637\nLi H I O\n8 4 4 4\ndirect\n0.000453 0.562271 0.889543 Li\n0.499546 0.937728 0.389543 Li\n0.500453 0.437729 0.110457 Li\n-0.000453 0.062271 0.610457 Li\n-0.000453 0.437729 0.110457 Li\n0.500453 0.062271 0.610457 Li\n0.499546 0.562271 0.889543 Li\n0.000453 0.937728 0.389543 Li\n0.750000 0.275176 0.946902 H\n0.750000 0.224824 0.446902 H\n0.250000 0.724824 0.053098 H\n0.250000 0.775176 0.553098 H\n0.250000 0.417441 0.671421 I\n0.250000 0.082559 0.171421 I\n0.750000 0.582559 0.328579 I\n0.750000 0.917440 0.828579 I\n0.250000 0.914678 0.521137 O\n0.250000 0.585322 0.021137 O\n0.750000 0.085322 0.478863 O\n0.750000 0.414678 0.978864 O\n",
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{
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"created_at": "2022-09-04T14:37:41.481125Z",
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"structure_string": "Nd4 Ge4 B4 O20\n1.0\n0.000000 4.993074 0.002044\n7.659790 0.000000 0.000000\n0.000000 -0.346498 -10.144827\nNd Ge B O\n4 4 4 20\ndirect\n0.005702 0.108736 0.680218 Nd\n0.994296 0.608736 0.819783 Nd\n0.994297 0.891264 0.319783 Nd\n0.005702 0.391264 0.180218 Nd\n0.473706 0.766722 0.575158 Ge\n0.526293 0.266722 0.924843 Ge\n0.526293 0.233278 0.424843 Ge\n0.473706 0.733278 0.075158 Ge\n0.454016 0.404343 0.669055 B\n0.545983 0.904343 0.830946 B\n0.454016 0.095657 0.169054 B\n0.545983 0.595657 0.330946 B\n0.704826 0.840827 0.704277 O\n0.330134 0.579800 0.650169 O\n0.669865 0.079800 0.849832 O\n0.776679 0.413129 0.972950 O\n0.223320 0.913129 0.527051 O\n0.223320 0.586871 0.027051 O\n0.776679 0.086871 0.472950 O\n0.295173 0.340827 0.795724 O\n0.704826 0.659173 0.204277 O\n0.732954 0.396037 0.689022 O\n0.335980 0.286314 0.564664 O\n0.664019 0.786314 0.935336 O\n0.664019 0.713686 0.435336 O\n0.335980 0.213686 0.064664 O\n0.330134 0.920200 0.150169 O\n0.267045 0.896037 0.810979 O\n0.267045 0.603963 0.310979 O\n0.732954 0.103963 0.189022 O\n0.295173 0.159173 0.295724 O\n0.669865 0.420200 0.349832 O\n",
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{
"id": "jvasp-43940",
"created_at": "2022-09-04T14:37:14.709012Z",
"updated_at": "2022-09-04T14:37:14.709030Z",
"structure_string": "Li3 V4 O7 F5\n1.0\n-4.952511 0.050732 0.722040\n2.298984 4.520460 -1.550241\n1.086206 -0.332220 -8.715070\nLi V O F\n3 4 7 5\ndirect\n0.799795 0.014016 0.602441 Li\n0.559890 0.279587 0.853460 Li\n0.437054 0.731271 0.138795 Li\n0.801547 0.241511 0.264028 V\n0.531574 0.506128 0.481223 V\n0.202563 0.705011 0.765061 V\n0.014104 0.018502 0.002764 V\n0.197968 0.432688 0.314042 O\n0.175621 0.828023 0.928037 O\n0.234507 0.379223 0.877701 O\n0.740566 0.875693 0.376116 O\n0.792474 0.158763 0.067291 O\n0.809371 0.573753 0.683004 O\n0.698061 0.320861 0.430441 O\n0.335981 0.706502 0.572075 F\n0.737737 0.611861 0.121800 F\n0.676669 0.957889 0.805192 F\n0.314970 0.048369 0.190870 F\n0.248920 0.140236 0.628399 F\n",
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{
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"created_at": "2022-09-04T14:37:19.790047Z",
"updated_at": "2022-09-04T14:37:19.790076Z",
"structure_string": "Rb2 Nd4 Cu2 S8\n1.0\n4.088792 -0.000000 -0.000000\n-2.044396 7.027004 0.000000\n-0.000000 -0.000000 14.052345\nRb Nd Cu S\n2 4 2 8\ndirect\n0.893425 0.786854 0.250000 Rb\n0.106573 0.213146 0.750000 Rb\n0.365568 0.731137 0.938426 Nd\n0.634431 0.268863 0.438426 Nd\n0.365568 0.731137 0.561575 Nd\n0.634431 0.268863 0.061574 Nd\n0.836115 0.672231 0.750000 Cu\n0.163884 0.327768 0.250000 Cu\n0.000000 0.000000 0.500000 S\n0.000000 0.000000 0.000000 S\n0.573184 0.146370 0.250000 S\n0.426814 0.853629 0.750000 S\n0.261901 0.523804 0.386726 S\n0.738097 0.476195 0.886727 S\n0.738097 0.476195 0.613274 S\n0.261901 0.523804 0.113274 S\n",
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{
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"created_at": "2022-09-04T14:37:39.341825Z",
"updated_at": "2022-09-04T14:37:39.341842Z",
"structure_string": "Tl8 In8 Si8 S32\n1.0\n7.540932 -0.000000 0.000000\n-0.000000 11.941730 0.000000\n0.000000 0.000000 16.779948\nTl In Si S\n8 8 8 32\ndirect\n0.250000 0.362913 0.061475 Tl\n0.250000 0.034221 0.168812 Tl\n0.250000 0.465779 0.668812 Tl\n0.250000 0.137087 0.561475 Tl\n0.750000 0.965779 0.831188 Tl\n0.750000 0.637087 0.938526 Tl\n0.750000 0.862913 0.438525 Tl\n0.750000 0.534221 0.331188 Tl\n0.007304 0.722027 0.151928 In\n0.507304 0.277973 0.848073 In\n0.492696 0.777973 0.651928 In\n0.507304 0.222027 0.348073 In\n0.007304 0.777973 0.651928 In\n0.492696 0.722027 0.151928 In\n0.992696 0.277973 0.848073 In\n0.992696 0.222027 0.348073 In\n0.250000 0.708486 0.831401 Si\n0.750000 0.291514 0.168599 Si\n0.250000 0.819117 0.983143 Si\n0.250000 0.680883 0.483143 Si\n0.750000 0.319117 0.516857 Si\n0.250000 0.791514 0.331401 Si\n0.750000 0.208486 0.668599 Si\n0.750000 0.180883 0.016857 Si\n0.013497 0.847298 0.273784 S\n0.986502 0.347298 0.226216 S\n0.750000 0.412728 0.841844 S\n0.750000 0.599697 0.142804 S\n0.486503 0.847298 0.273784 S\n0.013497 0.652702 0.773784 S\n0.250000 0.858454 0.451894 S\n0.988407 0.366200 0.457562 S\n0.250000 0.641546 0.951894 S\n0.986502 0.152702 0.726216 S\n0.750000 0.386057 0.637284 S\n0.750000 0.113943 0.137284 S\n0.513497 0.347298 0.226216 S\n0.750000 0.141546 0.548106 S\n0.250000 0.099697 0.357196 S\n0.513497 0.152702 0.726216 S\n0.488407 0.633800 0.542438 S\n0.250000 0.400303 0.857196 S\n0.511593 0.366200 0.457562 S\n0.750000 0.900303 0.642804 S\n0.011593 0.866200 0.042438 S\n0.250000 0.912728 0.658156 S\n0.486503 0.652702 0.773784 S\n0.011593 0.633800 0.542438 S\n0.988407 0.133800 0.957562 S\n0.750000 0.358454 0.048106 S\n0.488407 0.866200 0.042438 S\n0.250000 0.587272 0.158156 S\n0.250000 0.886057 0.862716 S\n0.750000 0.087272 0.341844 S\n0.511593 0.133800 0.957562 S\n0.250000 0.613943 0.362716 S\n",
"nsites": 56,
"nelements": 4,
"elements": [
"Tl",
"In",
"Si",
"S"
],
"chemical_system": "In-S-Si-Tl",
"density": 4.180704435581945,
"density_atomic": 0.03705997688768376,
"volume": 1511.0640832215583,
"volume_molar": 16.249715368822464,
"formula_full": "Tl8 In8 Si8 S32",
"formula_reduced": "TlInSiS4",
"formula_anonymous": "ABCD4",
"energy_above_hull": 1.4693001671428572,
"spacegroup": 62
}
]
}