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{
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{
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"structure_string": "Li3 Fe6 O3 F15\n1.0\n4.397319 0.022074 0.007134\n0.107839 8.373022 -0.060221\n0.068941 4.121099 7.341040\nLi Fe O F\n3 6 3 15\ndirect\n0.513576 0.335859 0.336252 Li\n0.992608 0.002129 0.000812 Li\n0.492960 0.662049 0.666458 Li\n0.516764 0.002339 0.674142 Fe\n0.475779 0.692525 0.323026 Fe\n0.976100 0.329064 0.648730 Fe\n0.480353 0.332217 0.008403 Fe\n0.013411 0.653490 -0.003876 Fe\n0.014800 0.992104 0.351592 Fe\n0.245654 0.457165 0.090059 O\n0.734111 0.201841 0.577009 O\n0.246964 0.796600 0.430007 O\n0.755085 0.888948 0.563306 F\n0.759797 0.553624 0.887572 F\n0.757379 0.881732 0.889643 F\n0.262521 0.778101 0.779607 F\n0.740225 0.562737 0.542092 F\n0.252445 0.103007 0.782166 F\n0.746157 0.570428 0.202997 F\n0.769198 0.900521 0.229080 F\n0.238409 0.102407 0.129559 F\n0.746383 0.212246 0.233809 F\n0.252803 0.451088 0.434111 F\n0.262895 0.433874 0.772879 F\n0.230970 0.774899 0.099583 F\n0.259314 0.103124 0.459629 F\n0.763349 0.225976 0.891243 F\n",
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{
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"structure_string": "Li3 Ti3 Mn3 F18\n1.0\n8.762014 0.000000 -0.000000\n-4.381007 7.588127 0.000000\n-0.000000 0.000000 4.713686\nLi Ti Mn F\n3 3 3 18\ndirect\n0.000000 0.000000 0.000000 Li\n0.333333 0.666667 0.497135 Li\n0.666667 0.333333 0.502866 Li\n-0.000000 0.311440 0.500000 Ti\n0.688560 0.688560 0.500000 Ti\n0.311440 -0.000000 0.500000 Ti\n0.642926 -0.000000 0.000000 Mn\n0.357074 0.357074 0.000000 Mn\n-0.000000 0.642926 0.000000 Mn\n0.890124 0.779711 0.237556 F\n0.220290 0.110414 0.237556 F\n0.777614 0.218362 0.727276 F\n0.781638 0.559252 0.727276 F\n0.440748 0.222386 0.727276 F\n0.218361 0.777615 0.272724 F\n0.533209 0.111206 0.269924 F\n0.888794 0.422003 0.269924 F\n0.111206 0.533210 0.730076 F\n0.422003 0.888795 0.730076 F\n0.577997 0.466791 0.269924 F\n0.779710 0.890125 0.762445 F\n0.559252 0.781639 0.272724 F\n0.110414 0.220290 0.762445 F\n0.889586 0.109876 0.237556 F\n0.109876 0.889586 0.762445 F\n0.222385 0.440748 0.272724 F\n0.466790 0.577997 0.730076 F\n",
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{
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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": "Li3 V2 P4 H2 O16\n1.0\n4.845402 -0.008293 -0.009861\n1.893135 7.216016 -0.030518\n0.058206 0.043004 7.938686\nLi V P H O\n3 2 4 2 16\ndirect\n0.385509 0.155367 0.867038 Li\n0.607273 0.842388 0.131588 Li\n0.897055 0.647118 0.627867 Li\n0.493317 0.006984 0.501545 V\n0.002657 0.496606 0.003295 V\n0.634501 0.239818 0.160108 P\n0.869265 0.265518 0.654031 P\n0.130873 0.738150 0.345670 P\n0.371217 0.763920 0.845919 P\n0.466805 0.510423 0.491001 H\n0.974319 0.012111 0.011489 H\n0.651670 0.145392 0.680398 O\n0.848548 0.358453 0.172518 O\n0.741111 0.446362 0.563700 O\n0.623754 0.651756 0.953795 O\n0.485909 0.808134 0.673077 O\n0.762403 0.052760 0.061248 O\n0.350161 0.855114 0.321781 O\n0.149797 0.647091 0.825185 O\n0.543526 0.184338 0.332202 O\n0.378949 0.338110 0.049370 O\n0.254104 0.557898 0.447336 O\n0.987348 0.307802 0.827224 O\n0.020998 0.690322 0.174435 O\n0.127168 0.142515 0.555168 O\n0.251777 0.945296 0.943079 O\n0.874423 0.845558 0.452903 O\n",
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"structure_string": "Ti1 Nb6 Tl2 O18\n1.0\n7.662107 -0.003401 0.009056\n3.833983 6.633889 0.009056\n-0.009861 -0.005687 8.299046\nTi Nb Tl O\n1 6 2 18\ndirect\n0.997173 0.002827 0.500001 Ti\n0.332308 0.835253 0.847313 Nb\n0.829631 0.337928 0.847307 Nb\n0.829627 0.835251 0.847306 Nb\n0.662072 0.170370 0.152694 Nb\n0.164747 0.667692 0.152689 Nb\n0.164748 0.170373 0.152695 Nb\n0.330509 0.336071 0.713494 Tl\n0.663929 0.669491 0.286508 Tl\n0.756572 0.123113 0.363814 O\n0.283759 0.859529 0.102180 O\n0.140482 0.146124 0.897808 O\n0.140471 0.716241 0.897822 O\n0.710622 0.146099 0.897804 O\n0.117492 0.123087 0.363802 O\n0.117465 0.762260 0.363786 O\n0.876913 0.882508 0.636200 O\n0.446616 0.103949 0.160765 O\n0.237740 0.882535 0.636216 O\n0.446611 0.452243 0.160790 O\n0.853900 0.289378 0.102197 O\n0.098298 0.452255 0.160851 O\n0.547758 0.553389 0.839211 O\n0.547745 0.901702 0.839151 O\n0.896051 0.553384 0.839236 O\n0.876888 0.243428 0.636188 O\n0.853875 0.859518 0.102193 O\n",
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"structure_string": "Li3 Mn8 O16\n1.0\n5.731115 -0.000000 0.000000\n0.000000 5.731115 0.000000\n-0.000000 -0.000000 8.101419\nLi Mn O\n3 8 16\ndirect\n0.000000 0.000000 0.500000 Li\n0.500000 0.000000 0.754373 Li\n-0.000000 0.500000 0.245627 Li\n-0.000000 0.746871 0.875637 Mn\n0.500000 0.250763 0.373019 Mn\n0.746871 0.000000 0.124363 Mn\n0.250763 0.500000 0.626981 Mn\n0.253128 0.000000 0.124363 Mn\n-0.000000 0.253128 0.875637 Mn\n0.500000 0.749236 0.373019 Mn\n0.749236 0.500000 0.626981 Mn\n0.500000 0.222368 0.138906 O\n0.777631 0.500000 0.861094 O\n0.274485 0.000000 0.362984 O\n0.222368 0.500000 0.861094 O\n0.725514 0.000000 0.362984 O\n-0.000000 0.725514 0.637016 O\n-0.000000 0.224497 0.112213 O\n0.274769 0.500000 0.387257 O\n0.224497 0.000000 0.887787 O\n0.725230 0.500000 0.387257 O\n0.775503 0.000000 0.887787 O\n0.500000 0.777631 0.138906 O\n-0.000000 0.775503 0.112213 O\n0.500000 0.274769 0.612743 O\n0.500000 0.725230 0.612743 O\n-0.000000 0.274485 0.637016 O\n",
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{
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"created_at": "2022-09-04T14:38:45.378277Z",
"updated_at": "2022-09-04T14:38:45.378300Z",
"structure_string": "Sr1 H16 O10\n1.0\n6.153468 0.026599 -0.180846\n0.001097 6.160391 -0.019546\n-0.079906 0.093402 5.753237\nSr H O\n1 16 10\ndirect\n-0.000022 -0.001919 -0.004872 Sr\n0.079148 0.714870 0.478700 H\n0.256977 0.630626 0.317029 H\n0.947598 0.475130 0.213381 H\n0.529227 -0.012017 0.226984 H\n0.600958 0.742619 0.267409 H\n0.367950 0.291478 0.298426 H\n0.285982 0.096156 0.448716 H\n0.706158 0.399907 0.247423 H\n0.743265 0.365379 0.673104 H\n0.293714 0.596393 0.742560 H\n0.052209 0.521206 0.776170 H\n0.470840 0.008160 0.763529 H\n0.399328 0.253552 0.723094 H\n0.713998 0.900028 0.541846 H\n0.631825 0.704516 0.691819 H\n-0.079127 0.281346 0.511043 H\n0.660319 0.891234 0.230889 O\n0.299328 0.140688 0.283412 O\n0.894689 0.296193 0.678588 O\n0.148661 0.649797 0.795799 O\n0.511186 0.486193 0.626569 O\n0.700444 0.855336 0.707055 O\n0.488929 0.509976 0.363688 O\n0.851078 0.346583 0.193749 O\n0.339827 0.104988 0.759581 O\n0.105514 0.699799 0.311234 O\n",
"nsites": 27,
"nelements": 3,
"elements": [
"Sr",
"H",
"O"
],
"chemical_system": "H-O-Sr",
"density": 2.008822391194635,
"density_atomic": 0.12384500438629158,
"volume": 218.01444582926297,
"volume_molar": 4.8626432611008035,
"formula_full": "Sr1 H16 O10",
"formula_reduced": "Sr(H8O5)2",
"formula_anonymous": "AB10C16",
"energy_above_hull": 3.029056344814815,
"spacegroup": 2
},
{
"id": "jvasp-116565",
"created_at": "2022-09-04T14:38:42.158129Z",
"updated_at": "2022-09-04T14:38:42.158162Z",
"structure_string": "Li3 Mg3 Al3 F18\n1.0\n8.355380 0.000000 0.000000\n-4.177691 7.235971 0.000000\n-0.000000 -0.000000 4.525287\nLi Mg Al F\n3 3 3 18\ndirect\n0.297321 0.297321 0.500000 Li\n0.000000 0.702679 0.500000 Li\n0.702679 -0.000000 0.500000 Li\n0.640081 0.640081 -0.000000 Mg\n0.000000 0.359919 -0.000000 Mg\n0.359919 -0.000000 -0.000000 Mg\n0.333333 0.666667 0.495330 Al\n0.666667 0.333333 0.504670 Al\n0.000000 0.000000 0.000000 Al\n0.575453 0.126268 0.734167 F\n0.760057 0.541194 0.277354 F\n0.541194 0.760057 0.722647 F\n0.239943 0.781138 0.722647 F\n0.218862 0.458806 0.722647 F\n0.873732 0.449185 0.734167 F\n0.550815 0.424547 0.734167 F\n0.126268 0.575453 0.265833 F\n0.904085 0.114344 0.778921 F\n0.449185 0.873731 0.265833 F\n0.210259 0.095915 0.778921 F\n0.781138 0.239943 0.277354 F\n0.885656 0.789741 0.778921 F\n0.789741 0.885655 0.221080 F\n0.114345 0.904085 0.221080 F\n0.095915 0.210259 0.221080 F\n0.424547 0.550815 0.265833 F\n0.458806 0.218862 0.277354 F\n",
"nsites": 27,
"nelements": 4,
"elements": [
"Li",
"Mg",
"Al",
"F"
],
"chemical_system": "Al-F-Li-Mg",
"density": 3.135737034707426,
"density_atomic": 0.09868578777381765,
"volume": 273.5956271827358,
"volume_molar": 6.102338437833027,
"formula_full": "Li3 Mg3 Al3 F18",
"formula_reduced": "LiMgAlF6",
"formula_anonymous": "ABCD6",
"energy_above_hull": 0.0,
"spacegroup": 150
}
]
}