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"structure_string": "Rb4 H4 Se4 O16\n1.0\n12.917694 0.000000 0.000000\n0.000000 4.605837 0.000000\n0.000000 0.000000 7.478999\nRb H Se O\n4 4 4 16\ndirect\n0.877846 0.817838 0.452278 Rb\n0.622154 0.182162 0.952278 Rb\n0.377846 0.682163 0.547722 Rb\n0.122154 0.317838 0.047722 Rb\n0.886211 0.272730 0.825492 H\n0.613788 0.727270 0.325492 H\n0.386211 0.227270 0.174508 H\n0.113788 0.772730 0.674508 H\n0.124891 0.226068 0.535870 Se\n0.375109 0.773933 0.035870 Se\n0.624891 0.273932 0.464130 Se\n0.875109 0.726068 0.964130 Se\n0.571354 0.536364 0.318170 O\n0.928645 0.463637 0.818170 O\n0.172508 0.481005 0.672157 O\n0.327492 0.518995 0.172157 O\n0.672508 0.018995 0.327843 O\n0.827492 0.981006 0.827843 O\n0.025945 0.341999 0.416305 O\n0.716389 0.429301 0.583780 O\n0.525944 0.158001 0.583696 O\n0.974055 0.841999 0.083696 O\n0.216389 0.070699 0.416220 O\n0.283611 0.929301 0.916220 O\n0.428646 0.036364 0.181830 O\n0.783611 0.570700 0.083780 O\n0.474055 0.658002 0.916305 O\n0.071354 0.963637 0.681830 O\n",
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{
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"structure_string": "H16 N8 O12\n1.0\n7.237345 0.000000 -0.000000\n0.000000 7.708542 0.000000\n0.000000 0.000000 5.294557\nH N O\n16 8 12\ndirect\n0.700912 0.506824 0.591172 H\n0.918843 0.693220 0.968955 H\n0.581156 0.193220 0.531045 H\n0.081157 0.306780 0.468955 H\n0.418843 0.806780 0.031045 H\n0.081157 0.306780 0.031045 H\n0.418843 0.806780 0.468955 H\n0.581156 0.193220 0.968955 H\n0.918843 0.693220 0.531045 H\n0.200912 0.993176 0.091172 H\n0.299087 0.493176 0.091172 H\n0.299087 0.493176 0.408828 H\n0.799087 0.006824 0.908829 H\n0.799087 0.006824 0.591172 H\n0.700912 0.506824 0.908829 H\n0.200912 0.993176 0.408828 H\n0.030328 0.823163 0.250000 N\n-0.030328 0.176836 0.750000 N\n0.530328 0.676836 0.750000 N\n0.469672 0.323163 0.250000 N\n0.291001 0.414502 0.250000 N\n0.791001 0.085498 0.750000 N\n0.208998 0.914502 0.250000 N\n0.708998 0.585498 0.750000 N\n0.451746 0.209130 0.471796 O\n0.615437 0.413989 0.250000 O\n0.884562 0.913989 0.250000 O\n0.384562 0.586010 0.750000 O\n0.115437 0.086010 0.750000 O\n0.451746 0.209130 0.028204 O\n0.048253 0.709130 0.471796 O\n0.548253 0.790870 0.528204 O\n0.951746 0.290870 0.971796 O\n0.548253 0.790870 0.971796 O\n0.951746 0.290870 0.528204 O\n0.048253 0.709130 0.028204 O\n",
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{
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"structure_string": "Na2 Si4 Cu5 O14\n1.0\n5.788945 0.004839 0.146128\n2.504915 6.516317 3.301045\n-0.004292 -0.036785 7.971395\nNa Si Cu O\n2 4 5 14\ndirect\n0.232375 0.633772 0.056823 Na\n0.767624 0.366228 0.943178 Na\n0.305187 0.284639 0.905942 Si\n0.581985 0.103345 0.318422 Si\n0.418013 0.896655 0.681579 Si\n0.180274 0.932070 0.223276 Si\n0.010184 0.736542 0.632831 Cu\n0.989814 0.263458 0.367169 Cu\n0.819725 0.067930 0.776724 Cu\n0.694812 0.715361 0.094058 Cu\n0.499999 0.500000 0.500000 Cu\n0.806596 0.897289 0.033756 O\n0.511385 0.293981 0.755254 O\n0.488614 0.706019 0.244746 O\n0.811931 0.282547 0.527772 O\n0.715443 0.853063 0.547944 O\n0.939834 0.499130 0.208276 O\n0.060165 0.500870 0.791725 O\n0.284556 0.146937 0.452056 O\n0.909074 0.139983 0.265334 O\n0.090925 0.860017 0.734666 O\n0.188067 0.717453 0.472228 O\n0.193403 0.102711 0.966244 O\n0.418448 0.306402 0.078435 O\n0.581550 0.693598 0.921565 O\n",
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{
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"structure_string": "Sr2 Ta2 N2 O4\n1.0\n4.974272 -0.164376 -2.997126\n-3.349974 4.742994 0.187714\n-0.115975 0.164262 5.806319\nSr Ta N O\n2 2 2 4\ndirect\n0.499990 0.255515 0.755492 Sr\n0.500022 0.755513 0.255519 Sr\n-0.000007 0.017005 0.017010 Ta\n-0.000002 0.517007 0.517015 Ta\n-0.000015 0.240416 0.240399 N\n0.000014 0.740415 0.740427 N\n0.102463 0.294751 0.794755 O\n0.499994 0.794750 0.692298 O\n0.897532 0.692304 0.192304 O\n0.500000 0.192317 0.294770 O\n",
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{
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"structure_string": "Ba1 Ti1 O3\n1.0\n4.640581 0.000000 0.000000\n0.000000 4.640581 0.000000\n-0.000000 -0.000000 4.640581\nBa Ti O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Ba\n0.500000 0.500000 0.500000 Ti\n0.500000 0.000000 0.000000 O\n0.000000 0.000000 0.500000 O\n0.000000 0.500000 0.000000 O\n",
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"structure_string": "Na8 Te4 O16\n1.0\n5.283571 -0.000000 0.000000\n0.000000 5.761256 0.000000\n0.000000 0.000000 12.253500\nNa Te O\n8 4 16\ndirect\n0.750000 0.500000 0.724489 Na\n0.250000 0.000000 0.775510 Na\n0.250000 0.500000 0.275511 Na\n0.750000 0.000000 0.224489 Na\n0.750000 0.500000 0.140864 Na\n0.250000 0.000000 0.359136 Na\n0.250000 0.500000 0.859136 Na\n0.750000 0.000000 0.640864 Na\n0.750000 0.500000 0.427433 Te\n0.250000 0.500000 0.572567 Te\n0.750000 0.000000 0.927433 Te\n0.250000 0.000000 0.072567 Te\n0.928645 0.681750 0.550893 O\n0.428645 0.818251 0.949107 O\n0.109742 0.296831 0.675483 O\n0.428645 0.681750 0.449107 O\n0.928645 0.818251 0.050893 O\n0.571355 0.181749 0.050893 O\n0.071355 0.318251 0.449107 O\n0.609743 0.296831 0.324517 O\n0.109742 0.203169 0.175483 O\n0.390258 0.796831 0.175483 O\n0.890257 0.703170 0.324517 O\n0.390258 0.703170 0.675483 O\n0.890257 0.796831 0.824517 O\n0.609743 0.203169 0.824517 O\n0.571355 0.318251 0.550893 O\n0.071355 0.181749 0.949107 O\n",
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"structure_string": "Si4 Pb8 Se16\n1.0\n7.170023 0.000000 0.000000\n0.000000 8.102560 -2.692274\n0.000000 0.101883 13.914315\nSi Pb Se\n4 8 16\ndirect\n0.263070 0.442475 0.642706 Si\n0.763070 0.057524 0.857294 Si\n0.736930 0.557524 0.357294 Si\n0.236930 0.942475 0.142706 Si\n0.845994 0.683746 0.626502 Pb\n0.345995 0.816254 0.873499 Pb\n0.143758 0.809012 0.365133 Pb\n0.643757 0.690988 0.134867 Pb\n0.856242 0.190988 0.634867 Pb\n0.356242 0.309011 0.865133 Pb\n0.654005 0.183746 0.126501 Pb\n0.154005 0.316254 0.373499 Pb\n0.467272 0.515675 0.264323 Se\n0.529064 0.005351 0.737630 Se\n0.532728 0.484324 0.735678 Se\n0.032728 0.015675 0.764323 Se\n0.260836 0.671096 0.043114 Se\n0.760836 0.828904 0.456887 Se\n0.739164 0.328904 0.956887 Se\n0.239164 0.171096 0.543114 Se\n0.970935 0.505351 0.237630 Se\n0.470935 0.994649 0.262371 Se\n0.257794 0.126704 0.052438 Se\n0.757794 0.373296 0.447562 Se\n0.742206 0.873296 0.947562 Se\n0.242206 0.626703 0.552439 Se\n0.029065 0.494649 0.762371 Se\n0.967272 0.984324 0.235678 Se\n",
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"formula_reduced": "Si(PbSe2)2",
"formula_anonymous": "AB2C4",
"energy_above_hull": 1.4251662438095236,
"spacegroup": 14
},
{
"id": "jvasp-88794",
"created_at": "2022-09-04T14:35:51.972302Z",
"updated_at": "2022-09-04T14:35:51.972315Z",
"structure_string": "La2 In2 Pd4\n1.0\n4.692882 0.000000 0.000000\n-2.346441 4.064155 -0.000000\n-0.000000 -0.000000 9.342083\nLa In Pd\n2 2 4\ndirect\n0.666667 0.333333 0.750000 La\n0.333333 0.666666 0.250000 La\n0.000000 0.000000 0.000000 In\n0.000000 0.000000 0.500000 In\n0.333333 0.666666 0.918122 Pd\n0.666667 0.333333 0.418122 Pd\n0.333333 0.666666 0.581878 Pd\n0.666667 0.333333 0.081878 Pd\n",
"nsites": 8,
"nelements": 3,
"elements": [
"La",
"In",
"Pd"
],
"chemical_system": "In-La-Pd",
"density": 8.696333910640526,
"density_atomic": 0.04489896898609455,
"volume": 178.17781077506797,
"volume_molar": 13.4126482099513,
"formula_full": "La2 In2 Pd4",
"formula_reduced": "LaInPd2",
"formula_anonymous": "ABC2",
"energy_above_hull": 0.9763465925,
"spacegroup": 194
}
]
}