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{
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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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{
"id": "jvasp-40655",
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{
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"structure_string": "Cd9 I18\n1.0\n4.286666 -0.000000 0.000000\n-2.143333 3.712362 -0.000000\n0.000000 -0.000000 61.901032\nCd I\n9 18\ndirect\n-0.000000 0.000000 0.805545 Cd\n-0.000000 0.000000 0.361137 Cd\n-0.000000 0.000000 0.138896 Cd\n0.666668 0.333333 0.027776 Cd\n0.666668 0.333333 0.249996 Cd\n-0.000000 0.000000 0.916636 Cd\n-0.000000 0.000000 0.472171 Cd\n0.666668 0.333333 0.583305 Cd\n-0.000000 0.000000 0.694457 Cd\n0.666668 0.333333 0.110902 I\n0.333334 0.666667 0.833563 I\n0.333334 0.666667 0.389153 I\n0.666668 0.333333 0.777541 I\n0.333334 0.666667 0.166924 I\n0.666668 0.333333 0.444178 I\n0.000000 -0.000000 -0.000220 I\n0.333334 0.666667 0.944666 I\n0.333334 0.666667 0.278024 I\n0.333334 0.666667 0.611336 I\n0.333334 0.666667 0.055806 I\n0.666668 0.333333 0.666454 I\n-0.000000 0.000000 0.222003 I\n-0.000000 0.000000 0.555308 I\n0.333334 0.666667 0.722474 I\n0.666668 0.333333 0.333133 I\n0.666668 0.333333 0.888637 I\n0.333334 0.666667 0.500199 I\n",
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{
"id": "jvasp-35114",
"created_at": "2022-09-04T14:37:39.802137Z",
"updated_at": "2022-09-04T14:37:39.802153Z",
"structure_string": "Ba3 Si2 B6 O16\n1.0\n-5.067115 0.016197 -0.004090\n-0.337755 -7.585098 -0.011060\n1.834066 1.815775 8.204284\nBa Si B O\n3 2 6 16\ndirect\n0.500000 -0.000001 0.500000 Ba\n0.379663 0.418862 0.233461 Ba\n0.620338 0.581137 0.766538 Ba\n0.759074 0.173755 0.940783 Si\n0.240927 0.826244 0.059216 Si\n0.021711 0.908482 0.751785 B\n0.978290 0.091517 0.248215 B\n0.968979 0.306717 0.525232 B\n0.815927 0.757688 0.203488 B\n0.184074 0.242311 0.796512 B\n0.031022 0.693282 0.474768 B\n0.299207 0.674536 0.493777 O\n0.866645 0.943409 0.295451 O\n0.133356 0.056590 0.704548 O\n0.472267 0.274850 0.888693 O\n0.527734 0.725149 0.111306 O\n0.700794 0.325463 0.506222 O\n0.905208 0.770916 0.603602 O\n0.855673 0.636283 0.320466 O\n0.996109 0.704809 0.083975 O\n0.003892 0.295190 0.916025 O\n0.144328 0.363716 0.679533 O\n0.221771 0.029100 0.173582 O\n0.216262 0.823164 0.865951 O\n0.783739 0.176835 0.134049 O\n0.094793 0.229083 0.396397 O\n0.778230 0.970899 0.826417 O\n",
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{
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"created_at": "2022-09-04T14:37:59.819317Z",
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"structure_string": "Cd9 I18\n1.0\n4.286589 0.000000 0.000000\n-2.143295 3.712296 -0.000000\n-0.000000 -0.000000 61.906413\nCd I\n9 18\ndirect\n0.000000 0.000000 0.805554 Cd\n0.666668 0.333333 0.472239 Cd\n0.000000 0.000000 0.138899 Cd\n0.666668 0.333333 0.027797 Cd\n0.666668 0.333333 0.250027 Cd\n0.000000 0.000000 0.916631 Cd\n0.000000 0.000000 0.694428 Cd\n0.333334 0.666668 0.361097 Cd\n0.666668 0.333333 0.583303 Cd\n0.666668 0.333333 0.110902 I\n0.666668 0.333333 0.666423 I\n0.333334 0.666668 0.833564 I\n0.000000 0.000000 0.333081 I\n0.666668 0.333333 0.389099 I\n0.333334 0.666668 0.166921 I\n0.000000 0.000000 0.999796 I\n0.333334 0.666668 0.944655 I\n0.333334 0.666668 0.055820 I\n0.666668 0.333333 0.888631 I\n0.333334 0.666668 0.611324 I\n0.333334 0.666668 0.500243 I\n0.333334 0.666668 0.278033 I\n0.000000 0.000000 0.444219 I\n0.000000 0.000000 0.555304 I\n0.000000 0.000000 0.222024 I\n0.666668 0.333333 0.777545 I\n0.333334 0.666668 0.722441 I\n",
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{
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"created_at": "2022-09-04T14:35:48.068305Z",
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"structure_string": "Li3 Mn8 O4 F12\n1.0\n2.073771 -2.786980 -5.292411\n8.370393 5.715257 -0.051731\n-0.000000 -3.193355 5.180752\nLi Mn O F\n3 8 4 12\ndirect\n0.000000 0.000000 0.000000 Li\n0.798400 0.421758 0.610079 Li\n0.201600 0.578241 0.389921 Li\n0.500000 -0.000000 0.500000 Mn\n0.500000 -0.000000 0.000000 Mn\n0.255101 0.246842 0.501999 Mn\n0.255101 0.246842 -0.000056 Mn\n0.751219 0.281923 0.016571 Mn\n0.248781 0.718077 0.983429 Mn\n0.744899 0.753157 0.498001 Mn\n0.744899 0.753158 0.000056 Mn\n0.641872 0.887661 0.764766 O\n0.587372 0.868687 0.228030 O\n0.358128 0.112338 0.235234 O\n0.412628 0.131313 0.771970 O\n0.110725 0.865930 0.766142 F\n0.889275 0.134070 0.233858 F\n0.889275 0.134070 0.789488 F\n0.110812 0.361631 0.736221 F\n0.122758 0.378867 0.250813 F\n0.603542 0.372211 0.726255 F\n0.603541 0.372211 0.249497 F\n0.396458 0.627789 0.273744 F\n0.396459 0.627788 0.750503 F\n0.877241 0.621133 0.749187 F\n0.889188 0.638369 0.263779 F\n0.110725 0.865930 0.210512 F\n",
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"structure_string": "Li2 Fe2 P4 H3 O16\n1.0\n4.798979 -0.018903 -1.143089\n0.262958 7.983408 -0.070326\n0.050736 -0.023833 7.237605\nLi Fe P H O\n2 2 4 3 16\ndirect\n0.360981 0.850538 0.828084 Li\n0.628958 0.149550 0.173478 Li\n0.498308 0.501767 0.001640 Fe\n-0.001690 0.997479 0.496558 Fe\n0.120774 0.341036 0.265086 P\n0.371383 0.849193 0.236623 P\n0.626663 0.152799 0.754314 P\n0.875078 0.659289 0.735654 P\n0.963893 0.014926 0.985112 H\n0.330303 0.396523 0.571029 H\n0.661046 0.604368 0.430182 H\n0.652973 0.682575 0.854460 O\n0.845583 0.165085 0.629941 O\n0.761645 0.554274 0.554543 O\n0.610998 0.962703 0.332625 O\n0.481427 0.668076 0.216783 O\n0.770214 0.079430 0.955175 O\n0.345220 0.319306 0.148177 O\n0.158488 0.834574 0.369487 O\n0.516345 0.330117 0.784627 O\n0.392564 0.034856 0.668349 O\n0.229224 0.446170 0.446934 O\n0.861819 0.429231 0.147968 O\n0.134531 0.569895 0.851242 O\n0.958565 0.836395 0.680983 O\n0.232137 0.924802 0.044771 O\n0.038751 0.163085 0.318165 O\n",
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"created_at": "2022-09-04T14:38:42.670951Z",
"updated_at": "2022-09-04T14:38:42.670971Z",
"structure_string": "Sr4 Al6 Mo1 O16\n1.0\n7.740985 0.003553 -2.817165\n-3.794571 6.747154 -2.817165\n-0.002077 -0.003553 8.237673\nSr Al Mo O\n4 6 1 16\ndirect\n0.491622 0.991622 0.983244 Sr\n0.008377 0.991622 0.499999 Sr\n0.008377 0.508377 0.016754 Sr\n0.491622 0.508377 0.499999 Sr\n0.747593 0.495715 0.251876 Al\n0.250000 0.750000 0.499999 Al\n0.504284 0.756161 0.251876 Al\n0.749999 0.250000 0.499999 Al\n0.504284 0.252406 0.748122 Al\n0.243838 0.495716 0.748122 Al\n0.000000 0.000000 0.000000 Mo\n0.338003 0.661996 -0.000001 O\n0.045364 0.891842 0.153519 O\n0.108157 0.954636 0.846479 O\n0.338003 0.338004 0.676006 O\n0.668064 0.333301 0.334762 O\n0.348790 0.695007 0.346215 O\n0.997424 0.651209 0.346214 O\n0.661996 0.338003 -0.000001 O\n0.661996 0.661996 0.323991 O\n0.998538 0.333301 0.665235 O\n0.348790 0.002575 0.653783 O\n0.108157 0.261677 0.153520 O\n0.304992 0.651209 0.653783 O\n0.666698 0.001461 0.334762 O\n0.666698 0.331935 0.665236 O\n0.738322 0.891842 0.846478 O\n",
"nsites": 27,
"nelements": 4,
"elements": [
"Sr",
"Al",
"Mo",
"O"
],
"chemical_system": "Al-Mo-O-Sr",
"density": 3.3360788275284077,
"density_atomic": 0.06276053582259966,
"volume": 430.20665209613264,
"volume_molar": 9.595425980782444,
"formula_full": "Sr4 Al6 Mo1 O16",
"formula_reduced": "Sr4Al6MoO16",
"formula_anonymous": "AB4C6D16",
"energy_above_hull": 2.3702653311111117,
"spacegroup": 119
},
{
"id": "jvasp-112103",
"created_at": "2022-09-04T14:38:43.712763Z",
"updated_at": "2022-09-04T14:38:43.712786Z",
"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",
"nsites": 27,
"nelements": 4,
"elements": [
"Sn",
"H",
"C",
"O"
],
"chemical_system": "C-H-O-Sn",
"density": 1.9524186847111815,
"density_atomic": 0.10838315412508592,
"volume": 249.11620461643946,
"volume_molar": 5.55634388813763,
"formula_full": "Sn1 H14 C8 O4",
"formula_reduced": "SnH14(C2O)4",
"formula_anonymous": "AB4C8D14",
"energy_above_hull": 4.463083914814815,
"spacegroup": 1
}
]
}