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{
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{
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"structure_string": "Co1 Sn2 H12 O6 F6\n1.0\n6.146463 -0.023640 2.214333\n0.790788 6.910172 1.626801\n0.174235 0.113491 6.909515\nCo Sn H O F\n1 2 12 6 6\ndirect\n0.000000 0.000000 0.000000 Co\n0.351229 0.371657 0.323850 Sn\n0.648770 0.628342 0.676150 Sn\n0.886227 0.262882 0.253347 H\n0.274412 0.271003 0.899324 H\n0.345516 0.818171 0.092342 H\n0.725587 0.728996 0.100676 H\n0.758116 0.032489 0.745742 H\n0.754829 0.075794 0.370844 H\n0.083335 0.363981 0.800989 H\n0.654483 0.181829 0.907658 H\n0.916664 0.636018 0.199011 H\n0.245170 0.924205 0.629157 H\n0.241883 0.967511 0.254259 H\n0.113772 0.737117 0.746654 H\n0.821586 0.758214 0.171041 O\n0.178413 0.241785 0.828960 O\n0.207569 0.892951 0.166999 O\n0.204279 0.826113 0.764910 O\n0.795720 0.173887 0.235090 O\n0.792430 0.107049 0.833002 O\n0.700393 0.926515 0.595961 F\n0.030047 0.421247 0.287182 F\n0.969952 0.578752 0.712819 F\n0.440894 0.321841 0.006411 F\n0.559105 0.678159 0.993589 F\n0.299606 0.073485 0.404040 F\n",
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{
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"structure_string": "Na6 Ge3 F18\n1.0\n4.573441 -7.921432 -0.000000\n4.573441 7.921432 0.000000\n-0.000000 0.000000 5.073777\nNa Ge F\n6 3 18\ndirect\n0.373006 0.373006 0.000000 Na\n0.626993 -0.000000 0.000000 Na\n-0.000000 0.626993 0.000000 Na\n0.707841 0.707841 0.500000 Na\n0.292158 -0.000000 0.500000 Na\n-0.000000 0.292158 0.500000 Na\n0.333333 0.666667 0.504454 Ge\n0.000000 0.000000 0.000000 Ge\n0.666667 0.333333 0.495546 Ge\n0.775641 0.523228 0.702475 F\n0.447919 0.592559 0.711991 F\n0.523228 0.775641 0.297526 F\n0.252412 0.476771 0.297526 F\n0.224359 0.747587 0.297526 F\n0.476771 0.252412 0.702475 F\n0.747587 0.224359 0.702475 F\n0.552081 0.144640 0.288010 F\n0.895711 0.085937 0.205342 F\n0.592559 0.447919 0.288010 F\n0.914063 0.809774 0.205342 F\n0.144640 0.552081 0.711991 F\n0.190225 0.104289 0.205342 F\n0.085937 0.895711 0.794659 F\n0.104289 0.190225 0.794659 F\n0.809774 0.914063 0.794659 F\n0.855360 0.407441 0.288010 F\n0.407441 0.855360 0.711991 F\n",
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{
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"created_at": "2022-09-04T14:38:01.606132Z",
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"structure_string": "Cd9 I18\n1.0\n4.286487 -0.000000 0.000000\n-2.143243 3.712207 -0.000000\n0.000000 -0.000000 61.918829\nCd I\n9 18\ndirect\n0.333334 0.666668 0.361083 Cd\n0.333334 0.666668 0.583312 Cd\n0.333334 0.666668 0.916661 Cd\n0.666668 0.333333 0.027805 Cd\n0.666668 0.333333 0.250021 Cd\n0.333334 0.666668 0.805587 Cd\n0.333334 0.666668 0.138893 Cd\n-0.000000 0.000000 0.472210 Cd\n-0.000000 0.000000 0.694427 Cd\n0.666668 0.333333 0.611326 I\n-0.000000 0.000000 0.333077 I\n0.666668 0.333333 0.944667 I\n0.666668 0.333333 0.389090 I\n-0.000000 0.000000 0.555317 I\n0.333334 0.666668 0.444214 I\n0.000000 -0.000000 -0.000210 I\n0.666668 0.333333 0.500225 I\n-0.000000 0.000000 0.777581 I\n0.666668 0.333333 0.833590 I\n-0.000000 0.000000 0.110877 I\n0.666668 0.333333 0.166887 I\n0.333334 0.666668 0.278016 I\n0.666668 0.333333 0.722443 I\n0.333334 0.666668 0.666431 I\n-0.000000 0.000000 0.222007 I\n0.333334 0.666668 0.055800 I\n-0.000000 0.000000 0.888659 I\n",
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{
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"structure_string": "Li6 Mn3 F18\n1.0\n4.262371 -7.382644 0.000000\n4.262371 7.382644 -0.000000\n0.000000 0.000000 4.389404\nLi Mn F\n6 3 18\ndirect\n0.657151 0.000000 0.000000 Li\n0.342848 0.342848 0.000000 Li\n0.000000 0.657151 0.000000 Li\n0.000000 0.342848 0.000000 Li\n0.342848 0.000000 0.000000 Li\n0.657151 0.657151 0.000000 Li\n0.333333 0.666667 0.492650 Mn\n0.000000 0.000000 0.000000 Mn\n0.666667 0.333333 0.507349 Mn\n0.435878 0.871758 0.251347 F\n0.105375 0.210750 0.220215 F\n0.564121 0.128242 0.748652 F\n0.871758 0.435878 0.748652 F\n0.564121 0.435878 0.748652 F\n0.435878 0.564121 0.251347 F\n0.128242 0.564121 0.251347 F\n0.768537 0.537075 0.270342 F\n0.537075 0.768537 0.729657 F\n0.768537 0.231462 0.270342 F\n0.894625 0.105375 0.779784 F\n0.231462 0.768537 0.729657 F\n0.231462 0.462925 0.729657 F\n0.894625 0.789250 0.779784 F\n0.210750 0.105375 0.779784 F\n0.105375 0.894625 0.220215 F\n0.462925 0.231462 0.270342 F\n0.789250 0.894625 0.220215 F\n",
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"structure_string": "Ca9 Si3 O15\n1.0\n6.588108 -0.023578 6.673227\n2.723819 5.998710 6.673227\n-0.036744 -0.023578 9.377301\nCa Si O\n9 3 15\ndirect\n0.998994 0.497891 0.497892 Ca\n0.253911 0.705177 0.705177 Ca\n0.705178 0.705177 0.253910 Ca\n0.292146 0.743539 0.292145 Ca\n0.497893 0.497891 0.998993 Ca\n0.292146 0.292145 0.743539 Ca\n0.705178 0.253909 0.705177 Ca\n0.497892 0.998993 0.497892 Ca\n0.743539 0.292145 0.292145 Ca\n0.778711 0.778710 0.778710 Si\n0.992549 0.992547 0.992548 Si\n0.213504 0.213503 0.213503 Si\n0.673138 0.051022 0.673137 O\n0.613782 0.613781 0.613781 O\n0.763691 0.140256 0.140256 O\n0.499761 0.499760 0.499761 O\n0.140257 0.140256 0.763690 O\n0.147172 0.147171 0.147171 O\n0.360949 0.987802 0.360948 O\n0.987803 0.360948 0.360948 O\n0.673137 0.673137 0.051022 O\n0.713978 0.713977 0.713977 O\n0.051023 0.673137 0.673137 O\n0.384085 0.384084 0.384085 O\n0.926396 0.926394 0.926395 O\n0.140256 0.763691 0.140256 O\n0.360949 0.360948 0.987802 O\n",
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"structure_string": "Cd9 I18\n1.0\n4.286236 -0.000000 0.000000\n-2.143118 3.711990 -0.000000\n0.000000 0.000000 61.901096\nCd I\n9 18\ndirect\n0.000000 0.000000 0.805548 Cd\n0.666667 0.333333 0.472217 Cd\n0.666667 0.333333 0.694452 Cd\n0.000000 0.000000 0.361074 Cd\n0.666667 0.333333 0.250006 Cd\n0.666667 0.333333 0.027775 Cd\n0.000000 0.000000 0.583331 Cd\n0.000000 0.000000 0.916617 Cd\n0.000000 0.000000 0.138882 Cd\n0.666667 0.333333 0.888620 I\n0.333333 0.666667 0.389104 I\n0.666667 0.333333 0.777545 I\n0.333333 0.666667 0.166912 I\n0.000000 0.000000 0.999777 I\n0.666667 0.333333 0.110888 I\n0.333333 0.666667 0.944650 I\n0.333333 0.666667 0.611362 I\n0.000000 0.000000 0.444218 I\n0.000000 0.000000 0.666455 I\n0.333333 0.666667 0.278035 I\n0.333333 0.666667 0.833568 I\n0.666667 0.333333 0.555335 I\n0.333333 0.666667 0.722481 I\n0.666667 0.333333 0.333081 I\n0.000000 0.000000 0.222009 I\n0.333333 0.666667 0.055807 I\n0.333333 0.666667 0.500250 I\n",
"nsites": 27,
"nelements": 2,
"elements": [
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],
"chemical_system": "Cd-I",
"density": 5.557153311334963,
"density_atomic": 0.027414640074479045,
"volume": 984.8752318705419,
"volume_molar": 21.966878805044598,
"formula_full": "Cd9 I18",
"formula_reduced": "CdI2",
"formula_anonymous": "AB2",
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"spacegroup": 156
},
{
"id": "jvasp-117452",
"created_at": "2022-09-04T14:38:27.578131Z",
"updated_at": "2022-09-04T14:38:27.578149Z",
"structure_string": "Li3 V6 O3 F15\n1.0\n5.246977 0.017781 1.446895\n1.481729 6.702839 -2.991696\n0.026191 0.014439 8.672300\nLi V O F\n3 6 3 15\ndirect\n0.412248 0.721991 0.006694 Li\n0.902808 0.467071 0.349681 Li\n0.438663 0.209357 0.982881 Li\n0.647085 0.329152 0.674792 V\n0.667673 0.826426 0.655294 V\n0.018664 0.493633 0.985808 V\n0.357728 0.667467 0.343473 V\n0.006535 0.001344 0.010439 V\n0.327033 0.148271 0.327554 V\n0.228391 0.015536 0.136080 O\n0.572370 0.679748 0.468943 O\n0.365599 0.383463 0.866818 O\n0.303944 0.989881 0.809135 F\n0.718995 0.038400 0.576659 F\n0.747620 0.009196 0.879417 F\n0.622485 0.633684 0.766451 F\n0.947930 0.303716 0.461284 F\n0.424862 0.331845 0.527574 F\n0.626509 0.629451 0.114113 F\n0.037764 0.679400 0.527722 F\n0.374274 0.366537 0.233586 F\n0.944648 0.307420 0.103349 F\n0.277470 0.958451 0.428677 F\n0.061791 0.708452 0.906292 F\n0.101921 0.664600 0.204015 F\n0.699449 0.022880 0.205485 F\n0.907380 0.321422 0.791081 F\n",
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"elements": [
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"formula_full": "Li3 V6 O3 F15",
"formula_reduced": "LiV2OF5",
"formula_anonymous": "ABC2D5",
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"spacegroup": 1
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}