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{
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"structure_string": "Sn3 Sb1 Se2 I5\n1.0\n7.333296 0.007292 1.124252\n6.070802 4.113715 1.124252\n0.111523 0.034287 12.812195\nSn Sb Se I\n3 1 2 5\ndirect\n0.624431 0.624429 0.477093 Sn\n0.369694 0.369693 0.532041 Sn\n0.639597 0.639596 0.829573 Sn\n0.361574 0.361573 0.186507 Sb\n0.752871 0.752869 0.615928 Se\n0.245955 0.245954 0.381224 Se\n0.720156 0.720154 0.138917 I\n0.289042 0.289043 0.858403 I\n0.972780 0.972777 0.309479 I\n0.025637 0.025638 0.667520 I\n0.998269 0.998266 0.003312 I\n",
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{
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"structure_string": "Sn4 P8 Pb4 O32\n1.0\n4.867701 -0.008464 0.000000\n-0.476812 8.919958 0.000000\n0.000000 0.000000 14.783081\nSn P Pb O\n4 8 4 32\ndirect\n0.763731 0.951145 0.641842 Sn\n0.736269 0.548856 0.141842 Sn\n0.236269 0.048855 0.358158 Sn\n0.263731 0.451145 0.858158 Sn\n0.242024 0.795380 0.523694 P\n0.742024 0.295380 0.976306 P\n0.757976 0.204621 0.476306 P\n0.714724 0.888003 0.235510 P\n0.785277 0.611998 0.735510 P\n0.285277 0.111998 0.764490 P\n0.214723 0.388002 0.264490 P\n0.257976 0.704621 0.023694 P\n0.780534 0.904952 0.902031 Pb\n0.280534 0.404952 0.597968 Pb\n0.219467 0.095048 0.097968 Pb\n0.719467 0.595048 0.402032 Pb\n0.361952 0.285044 0.765981 O\n0.138048 0.214956 0.265981 O\n0.638048 0.714956 0.234019 O\n0.861953 0.785044 0.734019 O\n0.395131 0.413547 0.178331 O\n0.104870 0.086453 0.678331 O\n0.604870 0.586454 0.821669 O\n0.895131 0.913547 0.321669 O\n0.900658 0.337378 0.889444 O\n0.064469 0.533858 0.746134 O\n0.599342 0.162623 0.389444 O\n0.099342 0.662623 0.110556 O\n0.400659 0.837378 0.610556 O\n0.438408 0.338945 0.963541 O\n0.061592 0.161056 0.463541 O\n0.561592 0.661056 0.036459 O\n0.938409 0.838945 0.536459 O\n0.862880 0.376225 0.061864 O\n0.637120 0.123775 0.561864 O\n0.564468 0.033858 0.753865 O\n0.137121 0.623775 0.938136 O\n0.751215 0.373525 0.496276 O\n0.748785 0.126476 0.996275 O\n0.248786 0.626476 0.503724 O\n0.251215 0.873525 0.003724 O\n0.845322 0.944254 0.148404 O\n0.654679 0.555747 0.648404 O\n0.154679 0.055746 0.851596 O\n0.345322 0.444254 0.351596 O\n0.435532 0.966143 0.246135 O\n0.362880 0.876225 0.438136 O\n0.935532 0.466143 0.253865 O\n",
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{
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"created_at": "2022-09-04T14:38:26.713637Z",
"updated_at": "2022-09-04T14:38:26.713659Z",
"structure_string": "Sn4 P4 O16 F4\n1.0\n6.450310 0.000000 0.000000\n0.000000 7.196389 0.000000\n0.000000 0.000000 7.809678\nSn P O F\n4 4 16 4\ndirect\n0.750000 0.252137 0.876256 Sn\n0.750000 0.247863 0.376256 Sn\n0.250000 0.747863 0.123744 Sn\n0.250000 0.752137 0.623744 Sn\n0.750000 0.865364 0.125208 P\n0.750000 0.634636 0.625208 P\n0.250000 0.134636 0.874793 P\n0.250000 0.365364 0.374792 P\n0.250000 0.484355 0.211010 O\n0.250000 0.015646 0.711010 O\n0.750000 0.515646 0.788990 O\n0.750000 0.984355 0.288990 O\n0.938833 0.765825 0.624881 O\n0.561167 0.734175 0.124881 O\n0.438833 0.234175 0.375119 O\n0.061167 0.265825 0.875120 O\n0.561167 0.765825 0.624881 O\n0.438833 0.265825 0.875120 O\n0.938833 0.734175 0.124881 O\n0.250000 0.485278 0.539381 O\n0.250000 0.014722 0.039380 O\n0.750000 0.514722 0.460620 O\n0.750000 0.985278 0.960620 O\n0.061167 0.234175 0.375119 O\n0.250000 0.649623 0.873657 F\n0.750000 0.350377 0.126343 F\n0.750000 0.149623 0.626343 F\n0.250000 0.850377 0.373657 F\n",
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{
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"structure_string": "Sn3 P1 O4 F3\n1.0\n5.988612 -0.257544 -4.009949\n-4.409692 5.357723 -2.853123\n-0.728106 -0.927368 7.033942\nSn P O F\n3 1 4 3\ndirect\n0.550512 0.718704 0.658545 Sn\n0.658381 0.541883 0.067466 Sn\n0.535609 0.140343 0.192194 Sn\n0.340616 0.788531 0.182964 P\n-0.104854 0.537086 -0.224280 O\n0.426516 0.623760 0.142976 O\n0.490301 -0.046219 0.541387 O\n0.289619 0.117369 0.812782 O\n0.042408 0.599424 0.526332 F\n0.841010 0.102082 0.223649 F\n0.130879 0.078037 0.076985 F\n",
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{
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"created_at": "2022-09-04T14:38:17.091990Z",
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"structure_string": "Sn4 P4 O12 F4\n1.0\n4.690486 0.054851 0.000000\n-0.944712 6.079343 0.000000\n0.000000 0.000000 12.554218\nSn P O F\n4 4 12 4\ndirect\n0.963468 0.731334 0.374299 Sn\n0.036533 0.268665 0.625701 Sn\n0.963468 0.231334 0.125701 Sn\n0.036533 0.768665 0.874299 Sn\n0.603647 0.163821 0.851854 P\n0.396354 0.336179 0.351853 P\n0.396354 0.836179 0.148147 P\n0.603647 0.663820 0.648147 P\n0.237562 0.477533 0.425149 O\n0.794823 0.802277 0.727658 O\n0.762439 0.522467 0.574851 O\n0.794823 0.302278 0.772343 O\n0.323680 0.046368 0.803914 O\n0.676321 0.453632 0.303914 O\n0.205178 0.197722 0.272343 O\n0.205178 0.697722 0.227658 O\n0.762439 0.022467 0.925149 O\n0.237562 0.977532 0.074851 O\n0.323680 0.546368 0.696087 O\n0.676321 0.953632 0.196086 O\n0.496278 0.156421 0.429724 F\n0.503723 0.843578 0.570277 F\n0.503723 0.343579 0.929724 F\n0.496278 0.656421 0.070276 F\n",
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{
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"created_at": "2022-09-04T14:38:29.499278Z",
"updated_at": "2022-09-04T14:38:29.499298Z",
"structure_string": "Sn4 P2 Cl2 O8\n1.0\n4.773511 0.000000 0.000000\n-2.386756 4.468739 0.000000\n0.000000 0.000000 13.403598\nSn P Cl O\n4 2 2 8\ndirect\n0.224491 0.393170 0.109838 Sn\n0.831320 0.606830 0.609838 Sn\n0.831320 0.606830 0.890162 Sn\n0.224491 0.393170 0.390162 Sn\n0.919650 0.730165 0.250000 P\n0.189485 0.269835 0.750000 P\n0.453249 0.000000 0.000000 Cl\n0.453249 0.000000 0.500000 Cl\n0.726888 0.600652 0.153820 O\n0.549858 0.350008 0.750000 O\n0.073047 0.079308 0.250000 O\n0.126236 0.399348 0.846180 O\n0.726888 0.600652 0.346180 O\n0.126236 0.399348 0.653821 O\n0.199850 0.649992 0.250000 O\n0.993738 0.920692 0.750000 O\n",
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{
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"structure_string": "Sn1 H8 N2 F6\n1.0\n3.034558 -5.256008 0.000000\n3.034558 5.256008 -0.000000\n-0.000000 0.000000 4.732017\nSn H N F\n1 8 2 6\ndirect\n0.000000 0.000000 0.000000 Sn\n0.517332 0.758666 0.615977 H\n0.241335 0.482669 0.615977 H\n0.241335 0.758666 0.615977 H\n0.333333 0.666667 0.912237 H\n0.758666 0.517332 0.384024 H\n0.482669 0.241335 0.384024 H\n0.666667 0.333333 0.087763 H\n0.758666 0.241335 0.384024 H\n0.666667 0.333333 0.306237 N\n0.333333 0.666667 0.693763 N\n0.316498 0.158249 0.763694 F\n0.158249 0.841752 0.236307 F\n0.683503 0.841752 0.236307 F\n0.158249 0.316498 0.236307 F\n0.841752 0.683503 0.763694 F\n0.841752 0.158249 0.763694 F\n",
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{
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"structure_string": "Sn1 H8 N2 F6\n1.0\n3.035477 -5.257602 -0.000000\n3.035477 5.257602 0.000000\n-0.000000 -0.000000 4.733563\nSn H N F\n1 8 2 6\ndirect\n0.000000 0.000000 0.000000 Sn\n0.758643 0.517285 0.615563 H\n0.758643 0.241358 0.615563 H\n0.517285 0.758643 0.384437 H\n0.482716 0.241358 0.615563 H\n0.241358 0.482716 0.384437 H\n0.666667 0.333333 0.911717 H\n0.333333 0.666667 0.088283 H\n0.241358 0.758643 0.384437 H\n0.333333 0.666667 0.306682 N\n0.666667 0.333333 0.693318 N\n0.158193 0.316387 0.763738 F\n0.841808 0.683613 0.236262 F\n0.841807 0.158194 0.236262 F\n0.316387 0.158193 0.236262 F\n0.158194 0.841807 0.763738 F\n0.683613 0.841808 0.763738 F\n",
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{
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"structure_string": "Sn1 H4 N2 F2\n1.0\n5.175388 1.649511 -1.474281\n-5.175388 1.649511 1.474281\n-0.027183 0.000000 5.035699\nSn H N F\n1 4 2 2\ndirect\n0.000000 0.000000 0.000000 Sn\n0.389044 0.610955 0.561991 H\n0.610956 0.389044 0.438009 H\n0.294823 0.705176 0.776497 H\n0.705176 0.294823 0.223503 H\n0.389850 0.610149 0.767083 N\n0.610149 0.389850 0.232917 N\n0.121249 0.878750 0.749567 F\n0.878751 0.121249 0.250434 F\n",
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{
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"structure_string": "Sn1 H8 N2 Cl6\n1.0\n5.055434 5.055434 0.000000\n-0.000000 5.055434 5.055434\n5.055434 -0.000000 5.055434\nSn H N Cl\n1 8 2 6\ndirect\n0.000000 0.000000 0.000000 Sn\n0.190914 0.427257 0.190914 H\n0.190914 0.190914 0.427257 H\n0.427257 0.190914 0.190914 H\n0.190914 0.190914 0.190914 H\n0.809085 0.572742 0.809085 H\n0.809085 0.809085 0.572742 H\n0.572742 0.809085 0.809085 H\n0.809085 0.809085 0.809085 H\n0.749999 0.749999 0.749999 N\n0.250000 0.250000 0.250000 N\n0.756090 0.756090 0.243909 Cl\n0.243909 0.756090 0.756090 Cl\n0.243909 0.243909 0.756090 Cl\n0.243909 0.756090 0.243909 Cl\n0.756090 0.243909 0.243909 Cl\n0.756090 0.243909 0.756090 Cl\n",
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"created_at": "2022-09-04T14:38:01.174780Z",
"updated_at": "2022-09-04T14:38:01.174800Z",
"structure_string": "Sn2 H20 Cl8 O10\n1.0\n6.197766 4.856061 -0.066146\n-6.197766 4.856061 0.066146\n-2.179236 0.000000 8.304115\nSn H Cl O\n2 20 8 10\ndirect\n0.743245 0.743246 0.750000 Sn\n0.256754 0.256754 0.250000 Sn\n0.869167 0.428659 0.249611 H\n0.571341 0.130833 0.749611 H\n0.614441 0.382848 0.335928 H\n0.531871 0.306162 0.513986 H\n0.398088 0.210041 0.721507 H\n0.617152 0.385559 0.835929 H\n0.908101 0.843184 0.342078 H\n0.843184 0.908101 0.157922 H\n0.693838 0.468129 0.013985 H\n0.789959 0.601912 0.221507 H\n0.156816 0.091899 0.842078 H\n0.091899 0.156817 0.657922 H\n0.382848 0.614441 0.164072 H\n0.601912 0.789959 0.278493 H\n0.468129 0.693838 0.486015 H\n0.385559 0.617152 0.664072 H\n0.210040 0.398088 0.778493 H\n0.428659 0.869167 0.250390 H\n0.130833 0.571341 0.750390 H\n0.306162 0.531871 0.986015 H\n0.978110 0.209387 0.061675 Cl\n0.790612 0.021890 0.561675 Cl\n0.413671 0.132296 0.098123 Cl\n0.867704 0.586329 0.598123 Cl\n0.132296 0.413671 0.401878 Cl\n0.209387 0.978110 0.438325 Cl\n0.021890 0.790613 0.938326 Cl\n0.586329 0.867704 0.901878 Cl\n0.527107 0.242117 0.710134 O\n0.242117 0.527107 0.789867 O\n0.472893 0.757883 0.289867 O\n0.492646 0.654375 0.607268 O\n0.185437 0.185438 0.750000 O\n0.345625 0.507354 0.107268 O\n0.654374 0.492646 0.892733 O\n0.814562 0.814562 0.250000 O\n0.507354 0.345625 0.392733 O\n0.757883 0.472893 0.210133 O\n",
"nsites": 40,
"nelements": 4,
"elements": [
"Sn",
"H",
"Cl",
"O"
],
"chemical_system": "Cl-H-O-Sn",
"density": 2.33595479655768,
"density_atomic": 0.08024821903767342,
"volume": 498.45342961719257,
"volume_molar": 7.504391788648716,
"formula_full": "Sn2 H20 Cl8 O10",
"formula_reduced": "SnH10Cl4O5",
"formula_anonymous": "AB4C5D10",
"energy_above_hull": 2.3890482735,
"spacegroup": 15
}
]
}