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{
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{
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{
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"structure_string": "Sn1 H14 C8 O4\n1.0\n4.990890 0.008553 1.016105\n0.419588 6.040346 0.568295\n-0.051544 -0.185070 8.239165\nSn H C O\n1 14 8 4\ndirect\n0.607027 0.691043 0.708034 Sn\n0.239659 0.320751 0.025044 H\n0.851419 0.484850 0.937257 H\n0.734881 -0.021530 0.445718 H\n0.902980 0.036515 0.609147 H\n0.554696 0.124325 0.621113 H\n0.959251 0.326694 0.187681 H\n0.657954 0.286621 0.868506 H\n0.517978 0.138287 0.234932 H\n0.224552 0.173718 0.390226 H\n0.190162 0.581139 0.291121 H\n0.521117 0.539856 0.170608 H\n0.065237 0.890928 0.215802 H\n0.895331 0.006077 0.059707 H\n0.973123 0.360211 0.743562 H\n0.086475 0.001065 0.102542 C\n0.383254 0.483670 0.282388 C\n0.328915 0.240315 0.269467 C\n0.149491 0.232324 0.140863 C\n0.298871 0.891876 0.973509 C\n0.794090 0.417995 0.830697 C\n0.713478 -0.003453 0.578662 C\n0.498175 0.530171 0.430385 C\n0.329466 0.581888 0.565799 O\n0.545984 0.912842 0.962870 O\n0.221617 0.774233 0.867169 O\n0.746599 0.528438 0.427707 O\n",
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{
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"structure_string": "Sr4 Al6 S1 O16\n1.0\n7.665400 -0.000000 -2.710128\n-3.832700 6.638431 -2.710128\n0.000000 0.000000 8.130385\nSr Al S O\n4 6 1 16\ndirect\n0.388784 0.388784 0.388784 Sr\n0.611216 0.000000 -0.000000 Sr\n0.000000 0.000000 0.611215 Sr\n-0.000000 0.611216 -0.000000 Sr\n0.500000 0.250000 0.749999 Al\n0.250000 0.500000 0.749999 Al\n0.250000 0.750000 0.499999 Al\n0.750000 0.500000 0.250000 Al\n0.500000 0.750000 0.250000 Al\n0.750000 0.250000 0.499999 Al\n0.000000 0.000000 0.000000 S\n0.602901 0.304706 0.602901 O\n0.183331 0.000000 -0.000000 O\n0.397099 0.000000 0.701804 O\n0.816669 0.816669 0.816668 O\n-0.000000 0.397099 0.701804 O\n0.298196 0.298196 0.695294 O\n-0.000000 0.701804 0.397098 O\n0.397099 0.701804 -0.000000 O\n0.695294 0.298196 0.298195 O\n0.701804 0.397099 -0.000000 O\n0.602901 0.602901 0.304705 O\n0.304706 0.602901 0.602901 O\n0.701804 0.000000 0.397098 O\n0.298196 0.695294 0.298195 O\n-0.000000 0.183331 -0.000000 O\n0.000000 0.000000 0.183331 O\n",
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{
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"structure_string": "Li6 Ge3 F18\n1.0\n4.226493 -7.320500 -0.000000\n4.226493 7.320500 0.000000\n0.000000 -0.000000 4.587510\nLi Ge F\n6 3 18\ndirect\n0.701873 -0.000000 0.500000 Li\n-0.000000 0.366854 0.000000 Li\n0.633145 0.633145 0.000000 Li\n0.366854 -0.000000 0.000000 Li\n0.298126 0.298126 0.500000 Li\n-0.000000 0.701873 0.500000 Li\n0.666667 0.333333 0.509620 Ge\n0.000000 0.000000 0.000000 Ge\n0.333333 0.666667 0.490380 Ge\n0.873034 0.451267 0.735210 F\n0.109837 0.902823 0.223907 F\n0.126965 0.578232 0.264790 F\n0.451267 0.873034 0.264790 F\n0.421767 0.548733 0.264790 F\n0.548733 0.421767 0.735210 F\n0.578232 0.126965 0.735210 F\n0.763581 0.540732 0.284892 F\n0.540732 0.763581 0.715108 F\n0.459267 0.222849 0.284892 F\n0.222849 0.459267 0.715108 F\n0.792986 0.890162 0.223907 F\n0.236418 0.777151 0.715108 F\n0.902823 0.109837 0.776093 F\n0.207014 0.097176 0.776093 F\n0.890162 0.792986 0.776093 F\n0.777151 0.236418 0.284892 F\n0.097176 0.207014 0.223907 F\n",
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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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"created_at": "2022-09-04T14:38:01.883400Z",
"updated_at": "2022-09-04T14:38:01.883425Z",
"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",
"nsites": 27,
"nelements": 3,
"elements": [
"Ca",
"Si",
"O"
],
"chemical_system": "Ca-O-Si",
"density": 3.0470094476718126,
"density_atomic": 0.07233190688164737,
"volume": 373.2792506656652,
"volume_molar": 8.325704408503555,
"formula_full": "Ca9 Si3 O15",
"formula_reduced": "Ca3SiO5",
"formula_anonymous": "AB3C5",
"energy_above_hull": 1.4641408177777775,
"spacegroup": 160
},
{
"id": "jvasp-40655",
"created_at": "2022-09-04T14:37:48.930561Z",
"updated_at": "2022-09-04T14:37:48.930587Z",
"structure_string": "Li4 V7 O9 F7\n1.0\n-4.185951 4.169216 -0.034415\n4.185951 -0.034415 4.169216\n4.252044 8.440650 -4.305850\nLi V O F\n4 7 9 7\ndirect\n0.988619 0.007646 0.003739 Li\n0.263617 0.613397 0.122990 Li\n0.263194 0.122421 0.614387 Li\n0.980922 0.513031 0.506049 Li\n0.628710 0.296143 0.075150 V\n0.100047 0.056022 0.306048 V\n0.649274 0.051104 0.802269 V\n0.637931 0.593907 0.306048 V\n0.624086 0.569552 0.806365 V\n0.614390 0.817090 0.568523 V\n0.146629 0.548458 0.802269 V\n0.390118 0.688867 0.921018 O\n0.381474 0.921746 0.696783 O\n0.393988 0.456558 0.686006 O\n0.857439 0.920009 0.686006 O\n0.850158 0.714713 0.435133 O\n0.391999 0.415308 0.192695 O\n0.861357 0.207159 0.931486 O\n0.857007 0.430320 0.712676 O\n0.880006 0.925560 0.194438 O\n0.379100 0.684203 0.440578 F\n0.875221 0.180324 0.440578 F\n0.869601 0.447823 0.193826 F\n0.366948 0.210707 0.422347 F\n0.869653 0.666671 0.938134 F\n0.395197 0.192215 0.938134 F\n0.358354 0.936574 0.193826 F\n",
"nsites": 27,
"nelements": 4,
"elements": [
"Li",
"V",
"O",
"F"
],
"chemical_system": "F-Li-O-V",
"density": 3.728665743284744,
"density_atomic": 0.09167368578255981,
"volume": 294.5229022867163,
"volume_molar": 6.569105091164191,
"formula_full": "Li4 V7 O9 F7",
"formula_reduced": "Li4V7O9F7",
"formula_anonymous": "A4B7C7D9",
"energy_above_hull": 2.4630082547222223,
"spacegroup": 8
}
]
}