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{
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{
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"structure_string": "Zn2 H8 C4 O12\n1.0\n5.209607 -0.000000 1.793026\n2.559194 5.625834 1.029031\n0.075055 0.023285 8.246655\nZn H C O\n2 8 4 12\ndirect\n0.435761 0.749999 0.750000 Zn\n0.564239 0.250000 0.250000 Zn\n0.180377 0.190408 0.641564 H\n0.647772 0.311516 0.650719 H\n0.110008 0.188483 0.849281 H\n0.352228 0.688483 0.349281 H\n0.819623 0.809591 0.358436 H\n0.487648 0.690408 0.141564 H\n0.889992 0.811516 0.150719 H\n0.512351 0.309591 0.858436 H\n0.116993 0.248128 0.149717 C\n0.985163 0.748127 0.649717 C\n0.883007 0.751870 0.850283 C\n0.014836 0.251871 0.350283 C\n0.818767 0.746092 0.575962 O\n0.049377 0.752578 0.925191 O\n0.359176 0.246093 0.075962 O\n0.227148 0.747419 0.574809 O\n0.640823 0.753905 0.924038 O\n0.772852 0.252579 0.425191 O\n0.374660 0.625121 0.240082 O\n0.739863 0.874878 0.259918 O\n0.260136 0.125121 0.740082 O\n0.950623 0.247420 0.074809 O\n0.181232 0.253906 0.424038 O\n0.625340 0.374878 0.759918 O\n",
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{
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"structure_string": "Li8 Fe1 O5 F1\n1.0\n5.306620 0.013110 0.021971\n-2.413052 4.800243 -0.005986\n-2.472803 -1.382820 5.095006\nLi Fe O F\n8 1 5 1\ndirect\n0.247633 0.470530 0.356452 Li\n0.124117 0.230674 0.660021 Li\n0.401831 0.892821 0.634827 Li\n0.731878 0.353930 0.021688 Li\n0.298358 0.679682 0.972616 Li\n0.576649 0.096421 0.345634 Li\n0.902902 0.796068 0.367266 Li\n0.757534 0.517059 0.646473 Li\n0.925258 0.945263 0.964420 Fe\n0.506683 0.597637 0.762548 O\n0.872063 0.105234 0.244673 O\n0.164690 0.764100 0.235687 O\n0.822610 0.221124 0.756682 O\n0.125100 0.895858 0.754689 O\n0.542695 0.433594 0.276325 F\n",
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"structure_string": "Nd2 Zn2 Sb2 O2\n1.0\n4.189956 0.000000 0.000000\n0.000000 4.189956 0.000000\n0.000000 0.000000 9.572550\nNd Zn Sb O\n2 2 2 2\ndirect\n0.000000 0.500001 0.882680 Nd\n0.500001 0.000000 0.117320 Nd\n0.000000 0.000000 0.500000 Zn\n0.500001 0.500001 0.500000 Zn\n0.500001 0.000000 0.685102 Sb\n0.000000 0.500001 0.314898 Sb\n0.500001 0.500001 0.000000 O\n0.000000 0.000000 0.000000 O\n",
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{
"id": "jvasp-16024",
"created_at": "2022-09-04T14:35:53.534659Z",
"updated_at": "2022-09-04T14:35:53.534678Z",
"structure_string": "Ni1 C2 S2 N2\n1.0\n3.645291 0.000000 0.000000\n-1.822645 5.028556 -1.317319\n0.000000 0.191164 5.967394\nNi C S N\n1 2 2 2\ndirect\n0.000000 0.000000 0.000000 Ni\n0.241690 0.483380 0.785040 C\n0.758309 0.516621 0.214959 C\n0.610446 0.220894 0.269095 S\n0.389552 0.779106 0.730904 S\n0.138208 0.276417 0.833878 N\n0.861790 0.723583 0.166121 N\n",
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{
"id": "jvasp-98425",
"created_at": "2022-09-04T14:36:06.159340Z",
"updated_at": "2022-09-04T14:36:06.159365Z",
"structure_string": "Zr2 H12 O6 F8\n1.0\n5.605510 0.064882 -1.480714\n-3.345140 5.846706 -0.118323\n0.100207 -0.006181 7.627826\nZr H O F\n2 12 6 8\ndirect\n0.736073 0.848759 0.781756 Zr\n0.263928 0.151242 0.218245 Zr\n0.171888 0.660350 0.766412 H\n0.705794 0.447334 0.069313 H\n0.294207 0.552667 0.930688 H\n0.451626 0.836202 0.337951 H\n0.548375 0.163799 0.662051 H\n0.828112 0.339650 0.233589 H\n0.417734 0.068532 0.827620 H\n0.217785 0.460173 0.440629 H\n0.782216 0.539827 0.559372 H\n0.016863 0.217806 0.483465 H\n0.983137 0.782195 0.516536 H\n0.582267 0.931469 0.172381 H\n0.666956 0.353492 0.168029 O\n0.333045 0.646509 0.831973 O\n0.448339 0.922560 0.234976 O\n0.075722 0.301479 0.381416 O\n0.924278 0.698521 0.618586 O\n0.551661 0.077440 0.765025 O\n0.460084 0.711328 0.522196 F\n0.748538 0.585032 0.896782 F\n0.251462 0.414969 0.103220 F\n0.176645 0.007033 0.939752 F\n0.823355 -0.007033 0.060249 F\n0.943610 0.104198 0.651621 F\n0.056391 0.895802 0.348381 F\n0.539917 0.288673 0.477806 F\n",
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{
"id": "jvasp-86900",
"created_at": "2022-09-04T14:35:53.960443Z",
"updated_at": "2022-09-04T14:35:53.960475Z",
"structure_string": "Hg2 C4 Se4 N4\n1.0\n4.249572 -0.000047 0.000034\n-0.000094 6.165831 -0.230376\n0.000083 0.001405 11.541648\nHg C Se N\n2 4 4 4\ndirect\n0.499999 -0.000001 0.500000 Hg\n0.000000 0.000000 0.000000 Hg\n0.214779 0.449010 0.628474 C\n0.785221 0.550988 0.371526 C\n0.644708 0.837264 0.843009 C\n0.855287 0.837292 0.343005 C\n0.355292 0.162735 0.156991 Se\n0.144713 0.162707 0.656995 Se\n0.285218 0.449029 0.128473 Se\n0.714782 0.550970 0.871527 Se\n0.750152 0.364796 0.883174 N\n0.249848 0.635202 0.116825 N\n0.749848 0.364814 0.383180 N\n0.250152 0.635185 0.616819 N\n",
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{
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"structure_string": "Tl2 Si1 Hg1 Se4\n1.0\n-4.021744 4.021744 -3.424047\n4.021744 -4.021744 -3.424047\n-4.021744 -4.021744 3.424047\nTl Si Hg Se\n2 1 1 4\ndirect\n0.500000 0.000000 0.500000 Tl\n0.000000 0.500000 0.500000 Tl\n0.000000 0.000000 0.000000 Si\n0.500001 0.500001 0.000000 Hg\n0.958265 0.958265 0.326352 Se\n0.631912 0.631912 0.673647 Se\n0.041736 0.368088 0.000000 Se\n0.368088 0.041736 0.000000 Se\n",
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{
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"created_at": "2022-09-04T14:35:53.969376Z",
"updated_at": "2022-09-04T14:35:53.969401Z",
"structure_string": "Rb2 Th4 P6 O24\n1.0\n6.469550 0.000000 -2.517021\n-0.629910 7.961376 -1.619068\n0.003553 0.009205 9.582049\nRb Th P O\n2 4 6 24\ndirect\n0.597460 0.250000 0.000000 Rb\n0.402540 0.750000 -0.000000 Rb\n0.247148 0.533543 0.308498 Th\n0.061349 0.033543 0.308498 Th\n0.938650 0.966458 0.691502 Th\n0.752851 0.466458 0.691502 Th\n0.099300 0.250000 -0.000000 P\n0.398732 0.818507 0.618890 P\n0.601267 0.181494 0.381110 P\n0.220157 0.318507 0.618890 P\n0.779843 0.681494 0.381110 P\n0.900701 0.750000 0.000000 P\n0.400267 0.067395 0.306926 O\n0.044576 0.245192 0.143813 O\n0.174414 0.331205 0.448882 O\n0.740863 0.153685 0.287677 O\n0.274468 0.831205 0.448882 O\n0.449892 0.629480 0.593981 O\n0.855911 0.870521 0.406019 O\n0.599733 0.932606 0.693074 O\n0.245073 0.411466 0.052213 O\n0.754927 0.588536 0.947787 O\n0.546814 0.653685 0.287677 O\n0.099237 0.745192 0.143813 O\n0.807140 0.911466 0.052213 O\n0.550108 0.370521 0.406019 O\n0.955424 0.754809 0.856187 O\n0.900763 0.254809 0.856187 O\n0.906659 0.567395 0.306926 O\n0.259137 0.846316 0.712323 O\n0.144089 0.129480 0.593981 O\n0.093340 0.432606 0.693074 O\n0.192859 0.088535 0.947787 O\n0.453186 0.346316 0.712323 O\n0.725531 0.168796 0.551118 O\n0.825586 0.668796 0.551118 O\n",
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{
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{
"id": "jvasp-98546",
"created_at": "2022-09-04T14:36:05.760563Z",
"updated_at": "2022-09-04T14:36:05.760596Z",
"structure_string": "Na4 Al4 As8 O28\n1.0\n6.643362 0.000000 -2.069801\n0.000000 8.183179 0.000000\n0.040960 0.000000 9.629656\nNa Al As O\n4 4 8 28\ndirect\n0.194393 0.859643 0.527120 Na\n0.194393 0.640357 0.027120 Na\n0.805607 0.140357 0.472881 Na\n0.805607 0.359643 0.972881 Na\n0.721599 0.727156 0.505766 Al\n0.278401 0.272845 0.494235 Al\n0.278401 0.227155 0.994235 Al\n0.721599 0.772845 0.005765 Al\n0.487074 0.911341 0.208446 As\n0.054443 0.464812 0.703404 As\n0.512926 0.088659 0.791554 As\n0.512926 0.411341 0.291554 As\n0.054443 0.035188 0.203404 As\n0.945556 0.535188 0.296596 As\n0.945556 0.964812 0.796596 As\n0.487074 0.588659 0.708447 As\n0.930623 0.816141 0.916987 O\n0.094528 0.394919 0.876908 O\n0.230954 0.870416 0.215551 O\n0.828839 0.560613 0.647561 O\n0.372569 0.089321 0.614599 O\n0.171161 0.060613 0.852440 O\n0.828839 0.939388 0.147561 O\n0.905471 0.894919 0.623093 O\n0.465537 0.401181 0.633570 O\n0.627430 0.589321 0.885402 O\n0.171161 0.439387 0.352439 O\n0.534463 0.901181 0.866430 O\n0.069376 0.183859 0.083013 O\n0.520317 0.748132 0.602610 O\n0.769046 0.370415 0.284449 O\n0.520317 0.751868 0.102610 O\n0.905471 0.605081 0.123092 O\n0.627430 0.910679 0.385402 O\n0.930623 0.683859 0.416987 O\n0.769046 0.129585 0.784449 O\n0.479683 0.251868 0.397390 O\n0.479683 0.248132 0.897391 O\n0.372569 0.410679 0.114598 O\n0.230954 0.629585 0.715552 O\n0.094528 0.105081 0.376908 O\n0.465537 0.098819 0.133570 O\n0.069376 0.316141 0.583013 O\n0.534463 0.598819 0.366430 O\n",
"nsites": 44,
"nelements": 4,
"elements": [
"Na",
"Al",
"As",
"O"
],
"chemical_system": "Al-As-Na-O",
"density": 3.950969321388443,
"density_atomic": 0.08393764439033359,
"volume": 524.1986515059639,
"volume_molar": 7.174541058116138,
"formula_full": "Na4 Al4 As8 O28",
"formula_reduced": "NaAlAs2O7",
"formula_anonymous": "ABC2D7",
"energy_above_hull": 2.3016027090909086,
"spacegroup": 14
}
]
}