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{
"id": "jvasp-42170",
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"structure_string": "Li8 Fe4 O8 F4\n1.0\n2.575062 4.413282 0.023014\n-2.575062 4.413282 -0.023014\n-1.630167 0.000000 9.583415\nLi Fe O F\n8 4 8 4\ndirect\n0.590434 0.590435 0.750000 Li\n0.231423 0.231424 0.750000 Li\n0.904551 0.904551 0.750000 Li\n0.000000 0.500000 0.000000 Li\n0.095448 0.095449 0.250000 Li\n0.409565 0.409565 0.250000 Li\n0.768576 0.768576 0.250000 Li\n0.499999 0.000000 0.500000 Li\n0.878536 0.310039 0.499333 Fe\n0.689960 0.121463 0.999334 Fe\n0.121463 0.689961 0.500667 Fe\n0.310039 0.878536 0.000667 Fe\n0.198402 0.945926 0.617617 O\n0.606362 0.874392 0.881201 O\n0.054074 0.801598 0.117617 O\n0.125608 0.393637 0.381201 O\n0.874392 0.606363 0.618800 O\n0.945925 0.198402 0.882384 O\n0.393637 0.125608 0.118799 O\n0.801597 0.054074 0.382384 O\n0.537903 0.290109 0.626575 F\n0.290109 0.537904 0.873426 F\n0.462096 0.709890 0.373425 F\n0.709890 0.462096 0.126575 F\n",
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{
"id": "jvasp-42685",
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"structure_string": "Li8 Fe4 O4 F12\n1.0\n5.904447 -0.000000 -0.000000\n0.000000 5.904447 -0.000000\n0.000000 -0.000000 8.384726\nLi Fe O F\n8 4 4 12\ndirect\n0.241300 0.254095 0.374982 Li\n0.254095 0.758701 0.124982 Li\n0.263148 0.496236 0.744484 Li\n0.503764 0.263148 0.994484 Li\n0.496236 0.736853 0.494484 Li\n0.736853 0.503764 0.244484 Li\n0.745905 0.241300 0.624982 Li\n0.758701 0.745905 0.874982 Li\n0.018263 0.253867 0.017617 Fe\n0.981737 0.746134 0.517617 Fe\n0.253867 0.981737 0.767618 Fe\n0.746134 0.018263 0.267617 Fe\n0.975893 0.241116 0.237240 O\n0.758885 0.975893 0.487240 O\n0.241116 0.024108 0.987241 O\n0.024108 0.758885 0.737241 O\n0.014330 0.252795 0.759177 F\n0.252795 0.985671 0.509177 F\n0.252534 0.495276 0.991531 F\n0.241951 0.520775 0.499970 F\n0.479225 0.241951 0.749970 F\n0.495276 0.747467 0.741531 F\n0.504725 0.252534 0.241531 F\n0.520775 0.758049 0.249970 F\n0.747467 0.504725 0.491531 F\n0.758049 0.479225 0.999970 F\n0.747206 0.014330 0.009177 F\n0.985671 0.747206 0.259177 F\n",
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{
"id": "jvasp-42686",
"created_at": "2022-09-04T14:36:49.421057Z",
"updated_at": "2022-09-04T14:36:49.421091Z",
"structure_string": "Li8 Fe4 O8 F4\n1.0\n4.951684 -0.000000 -0.012173\n-2.475842 4.297406 0.006086\n-1.613461 0.000000 9.492158\nLi Fe O F\n8 4 8 4\ndirect\n0.165742 0.821862 0.498511 Li\n0.006780 0.493092 0.998166 Li\n0.089732 0.179462 0.250000 Li\n0.656122 0.821862 0.001490 Li\n0.486312 0.493092 0.501834 Li\n0.336502 0.190653 0.004067 Li\n0.742677 0.485354 0.250000 Li\n0.854150 0.190653 0.495934 Li\n0.583775 0.167547 0.750000 Fe\n0.917829 0.835657 0.750001 Fe\n0.250994 0.501986 0.750000 Fe\n0.387825 0.775650 0.250001 Fe\n0.286480 0.835544 0.858295 O\n0.129630 0.508156 0.375414 O\n0.214982 0.167843 0.641053 O\n0.549064 0.835544 0.641707 O\n0.378526 0.508156 0.124587 O\n0.621569 0.501707 0.858594 O\n0.880139 0.501707 0.641408 O\n0.952860 0.167843 0.858947 O\n0.802699 0.842078 0.378988 F\n0.039380 0.842078 0.121013 F\n0.464221 0.166244 0.376374 F\n0.702022 0.166244 0.123626 F\n",
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{
"id": "jvasp-42757",
"created_at": "2022-09-04T14:35:59.799098Z",
"updated_at": "2022-09-04T14:35:59.799121Z",
"structure_string": "Li5 Fe7 O3 F13\n1.0\n6.055639 0.115214 0.018189\n-2.926141 5.237106 -0.003743\n-2.979342 -1.790494 9.711324\nLi Fe O F\n5 7 3 13\ndirect\n0.474777 0.731807 0.258415 Li\n0.870398 0.179251 0.566153 Li\n0.095355 0.806726 0.436507 Li\n0.030174 0.768166 0.745514 Li\n0.123759 0.319442 0.930186 Li\n0.932414 0.697367 0.075173 Fe\n0.515439 0.020403 0.013363 Fe\n0.958704 0.247887 0.245402 Fe\n0.512934 0.240885 0.241746 Fe\n0.482627 0.491867 0.521723 Fe\n0.491277 0.281994 0.732806 Fe\n0.487649 0.711007 0.731259 Fe\n0.229603 0.368375 0.621029 O\n0.299059 0.893566 0.133325 O\n0.742522 0.379154 0.121583 O\n0.732487 0.093068 0.374156 F\n0.750427 0.871082 0.133263 F\n0.235248 0.610601 0.372216 F\n0.237850 0.367972 0.133575 F\n0.238533 0.134578 0.368526 F\n0.700459 0.592207 0.375056 F\n0.770132 0.868799 0.631448 F\n0.786811 0.647641 0.866934 F\n0.772481 0.397811 0.632824 F\n0.264968 0.126136 0.868896 F\n0.265244 0.887102 0.630387 F\n0.722699 0.111057 0.865720 F\n0.275981 0.654061 0.872816 F\n",
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{
"id": "jvasp-43562",
"created_at": "2022-09-04T14:35:57.839783Z",
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"structure_string": "Li8 Fe4 O8 F4\n1.0\n5.067367 0.000000 0.119139\n-2.533683 4.231604 -0.059570\n-1.473171 0.000000 9.449930\nLi Fe O F\n8 4 8 4\ndirect\n0.183957 0.865372 0.503002 Li\n0.000000 0.500000 -0.000000 Li\n0.074132 0.148264 0.250000 Li\n0.681417 0.865372 -0.003002 Li\n0.500001 0.500000 0.500000 Li\n0.318584 0.134627 0.003002 Li\n0.925869 0.851735 0.750000 Li\n0.816044 0.134627 0.496998 Li\n0.574782 0.149563 0.750000 Fe\n0.750969 0.501934 0.250000 Fe\n0.249032 0.498065 0.750000 Fe\n0.425219 0.850436 0.250000 Fe\n0.054732 0.813361 0.141441 O\n0.304826 0.829161 0.863552 O\n0.524338 0.829161 0.636448 O\n0.241371 0.186638 0.641441 O\n0.758630 0.813361 0.358559 O\n0.475663 0.170839 0.363552 O\n0.695175 0.170839 0.136448 O\n0.945269 0.186638 0.858559 O\n0.355656 0.503387 0.115877 F\n0.147731 0.503387 0.384123 F\n0.644345 0.496612 0.884123 F\n0.852270 0.496612 0.615877 F\n",
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{
"id": "jvasp-42739",
"created_at": "2022-09-04T14:35:48.654595Z",
"updated_at": "2022-09-04T14:35:48.654626Z",
"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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"created_at": "2022-09-04T14:36:00.562702Z",
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"structure_string": "Li4 Fe4 O4 F8\n1.0\n4.734953 4.304569 0.120532\n-4.734953 4.304569 -0.120532\n-0.881063 0.000000 4.915511\nLi Fe O F\n4 4 4 8\ndirect\n0.226510 0.598540 0.691456 Li\n0.401460 0.773490 0.191457 Li\n0.598540 0.226510 0.808543 Li\n0.773490 0.401460 0.308543 Li\n0.070828 0.070827 0.750000 Fe\n0.752268 0.752268 0.750000 Fe\n0.247732 0.247732 0.250000 Fe\n0.929173 0.929172 0.250000 Fe\n0.984457 0.190780 0.385182 O\n0.809221 0.015543 0.885181 O\n0.190780 0.984457 0.114818 O\n0.015543 0.809220 0.614818 O\n0.472370 0.715804 0.864590 F\n0.128010 0.350865 0.893176 F\n0.284196 0.527630 0.364590 F\n0.649135 0.871991 0.393176 F\n0.350866 0.128009 0.606823 F\n0.715804 0.472369 0.635410 F\n0.871991 0.649135 0.106823 F\n0.527631 0.284196 0.135410 F\n",
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{
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"structure_string": "Li8 Fe2 O6 F2\n1.0\n3.963512 3.589931 0.000000\n-3.963512 3.589931 0.000000\n0.000000 0.000000 6.349226\nLi Fe O F\n8 2 6 2\ndirect\n0.168469 0.841555 0.498027 Li\n0.158445 0.831531 0.998028 Li\n0.580143 0.885005 0.238155 Li\n0.114995 0.419856 0.738155 Li\n0.419856 0.114995 0.738155 Li\n0.885005 0.580143 0.238155 Li\n0.831531 0.158445 0.998028 Li\n0.841555 0.168469 0.498027 Li\n0.645392 0.645392 0.777189 Fe\n0.354607 0.354607 0.277189 Fe\n0.261746 0.678329 0.250068 O\n0.321670 0.738254 0.750068 O\n0.798864 0.798864 0.011695 O\n0.201136 0.201136 0.511695 O\n0.738254 0.321670 0.750068 O\n0.678329 0.261746 0.250068 O\n0.204170 0.204170 0.988619 F\n0.795829 0.795829 0.488619 F\n",
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{
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"created_at": "2022-09-04T14:36:11.491655Z",
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"structure_string": "Li4 Fe2 O2 F6\n1.0\n-0.000000 4.162241 4.162241\n-4.233815 4.173405 -0.011166\n0.058800 -4.125706 4.125706\nLi Fe O F\n4 2 2 6\ndirect\n0.378300 0.743399 0.844585 Li\n0.000000 0.499999 0.500000 Li\n0.000000 0.499999 -0.000001 Li\n0.621701 0.256599 0.155414 Li\n0.000000 -0.000000 0.500001 Fe\n0.500000 -0.000000 0.500001 Fe\n0.753284 0.993430 0.297852 O\n0.246717 0.006568 0.702147 O\n0.756400 0.987200 0.751296 F\n0.227432 0.518489 0.262480 F\n0.754079 0.518489 0.262480 F\n0.245921 0.481509 0.737519 F\n0.772568 0.481509 0.737519 F\n0.243601 0.012799 0.248704 F\n",
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"formula_full": "Li4 Fe2 O2 F6",
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{
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"created_at": "2022-09-04T14:36:10.365500Z",
"updated_at": "2022-09-04T14:36:10.365530Z",
"structure_string": "Li2 Fe5 O5 F7\n1.0\n5.776555 0.028227 0.053096\n-0.936005 5.911708 0.027370\n-0.989841 -1.181900 5.668269\nLi Fe O F\n2 5 5 7\ndirect\n0.863377 0.674621 0.403599 Li\n0.318819 0.600829 0.123344 Li\n0.652755 0.396337 0.841045 Fe\n0.147017 0.352294 0.593149 Fe\n0.629330 0.153261 0.342587 Fe\n0.988569 0.008454 0.025999 Fe\n0.407473 0.887750 0.703770 Fe\n0.841393 0.416923 0.605536 O\n0.393525 0.589845 0.780371 O\n0.961678 0.115266 0.342325 O\n0.399824 0.182551 0.574427 O\n0.681792 0.071716 0.913239 O\n0.132699 0.278896 0.904254 F\n0.159707 0.537453 0.360558 F\n0.566894 0.414246 0.181383 F\n0.064459 0.862759 0.695015 F\n0.596737 0.829466 0.442580 F\n0.873945 0.681800 0.047806 F\n0.319994 0.945543 0.119023 F\n",
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{
"id": "jvasp-42376",
"created_at": "2022-09-04T14:37:17.302234Z",
"updated_at": "2022-09-04T14:37:17.302259Z",
"structure_string": "Li1 Fe6 O7 F5\n1.0\n5.938995 -0.007109 0.121013\n-0.938429 5.873752 0.067490\n-0.944285 -1.151017 5.582710\nLi Fe O F\n1 6 7 5\ndirect\n0.997713 0.993332 -0.001261 Li\n0.342196 0.600890 0.145278 Fe\n0.867199 0.663782 0.382078 Fe\n0.605941 0.143100 0.332490 Fe\n0.406071 0.864913 0.661531 Fe\n0.144998 0.343104 0.606284 Fe\n0.666106 0.421849 0.861000 Fe\n0.419810 0.605012 0.818394 O\n0.415377 0.185206 0.597073 O\n0.818213 0.434558 0.597859 O\n0.606643 0.811211 0.412792 O\n0.553076 0.376467 0.155481 O\n0.872710 0.663561 0.072814 O\n0.170167 0.584509 0.401932 O\n0.689056 0.045175 0.894183 F\n0.307897 0.938200 0.119817 F\n0.948925 0.118414 0.320634 F\n0.060785 0.892553 0.682152 F\n0.107117 0.314156 0.939465 F\n",
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{
"id": "jvasp-42542",
"created_at": "2022-09-04T14:38:11.837587Z",
"updated_at": "2022-09-04T14:38:11.837604Z",
"structure_string": "Li1 Fe3 O3 F4\n1.0\n4.030445 2.326979 2.100034\n-4.030445 2.326979 2.100034\n-0.000000 -4.653958 2.100034\nLi Fe O F\n1 3 3 4\ndirect\n0.926377 0.926377 0.926377 Li\n0.172638 0.529746 0.529746 Fe\n0.529745 0.529745 0.172638 Fe\n0.529746 0.172638 0.529746 Fe\n0.397955 0.767810 0.397955 O\n0.397955 0.397955 0.767810 O\n0.767810 0.397955 0.397955 O\n0.203320 0.828649 0.828649 F\n0.230078 0.230078 0.230078 F\n0.828649 0.828649 0.203320 F\n0.828649 0.203320 0.828649 F\n",
"nsites": 11,
"nelements": 4,
"elements": [
"Li",
"Fe",
"O",
"F"
],
"chemical_system": "F-Fe-Li-O",
"density": 4.19395301700024,
"density_atomic": 0.09308284434120824,
"volume": 118.17430030047164,
"volume_molar": 6.469657005672277,
"formula_full": "Li1 Fe3 O3 F4",
"formula_reduced": "LiFe3O3F4",
"formula_anonymous": "AB3C3D4",
"energy_above_hull": 1.7823125572727272,
"spacegroup": 160
}
]
}