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{
"id": "jvasp-119745",
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"structure_string": "Li6 Fe2 P2 C2 O14\n1.0\n6.138158 0.000000 0.000000\n0.000000 4.986581 0.500674\n0.000000 0.521460 8.883901\nLi Fe P C O\n6 2 2 2 14\ndirect\n0.767088 0.073586 0.309672 Li\n0.232913 0.073586 0.309672 Li\n0.725131 0.289146 0.763004 Li\n0.274869 0.289146 0.763004 Li\n0.771206 0.770791 -0.047882 Li\n0.228794 0.770791 -0.047882 Li\n0.500000 0.551154 0.326505 Fe\n-0.000000 0.958547 0.645504 Fe\n0.500000 0.784081 0.625895 P\n-0.000000 0.525459 0.444665 P\n-0.000000 0.223730 0.010725 C\n0.500000 0.349496 0.061671 C\n0.500000 0.255644 0.936355 O\n0.300751 0.884995 0.713212 O\n0.699249 0.884995 0.713212 O\n-0.000000 0.380322 0.613512 O\n0.500000 0.476226 0.639988 O\n-0.000000 0.837299 0.440861 O\n0.500000 0.194227 0.192022 O\n0.798477 0.440982 0.361015 O\n0.201523 0.440982 0.361015 O\n-0.000000 0.104399 0.148265 O\n0.500000 0.613789 0.065571 O\n-0.000000 0.069285 0.901754 O\n0.500000 0.898810 0.453598 O\n-0.000000 0.483805 0.969671 O\n",
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{
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"structure_string": "Li6 Fe2 P2 C2 O14\n1.0\n4.931558 -0.000000 0.000000\n0.000000 6.279741 0.000000\n-0.000000 -0.000000 8.595314\nLi Fe P C O\n6 2 2 2 14\ndirect\n0.521684 0.260260 0.734137 Li\n0.521684 0.739739 0.734137 Li\n0.910072 0.500000 0.927068 Li\n0.410072 0.000000 0.072932 Li\n0.021684 0.760260 0.265863 Li\n0.021684 0.239740 0.265863 Li\n0.519179 0.500000 0.359100 Fe\n0.019179 0.000000 0.640900 Fe\n0.029715 0.500000 0.584621 P\n0.529716 0.000000 0.415379 P\n0.947749 0.000000 0.968023 C\n0.447748 0.500000 0.031976 C\n0.933098 0.500000 0.411325 O\n0.343985 0.500000 0.584619 O\n0.416260 0.805459 0.324673 O\n0.416260 0.194540 0.324673 O\n0.653740 0.500000 0.126929 O\n0.200892 0.500000 0.081120 O\n0.916260 0.305460 0.675327 O\n0.503833 0.500000 0.883930 O\n0.700892 0.000000 0.918879 O\n0.153740 0.000000 0.873070 O\n0.916260 0.694540 0.675327 O\n0.433098 0.000000 0.588675 O\n0.003832 0.000000 0.116069 O\n0.843985 0.000000 0.415381 O\n",
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"formula_full": "Li6 Fe2 P2 C2 O14",
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{
"id": "jvasp-119734",
"created_at": "2022-09-04T14:38:52.271369Z",
"updated_at": "2022-09-04T14:38:52.271383Z",
"structure_string": "Li3 Fe2 P2 C2 O14\n1.0\n8.411656 0.041875 -0.179262\n0.448713 4.969000 0.117632\n-0.071543 0.151667 6.248550\nLi Fe P C O\n3 2 2 2 14\ndirect\n0.110267 0.874630 0.231454 Li\n0.736222 0.704289 0.904702 Li\n0.930743 0.202842 0.632750 Li\n0.330827 0.794294 0.762584 Fe\n0.663594 0.185472 0.265745 Fe\n0.421641 0.721139 0.275168 P\n0.581138 0.238462 0.761710 P\n0.055774 0.666314 0.768005 C\n0.932463 0.387816 0.229142 C\n0.786729 0.493915 0.172901 O\n0.671058 0.084652 0.958401 O\n0.700896 0.209128 0.579423 O\n0.573172 0.859437 0.325087 O\n0.539091 0.540753 0.799148 O\n0.467281 0.416886 0.256122 O\n0.193028 0.513865 0.784377 O\n0.298726 0.772745 0.453121 O\n0.326143 0.843560 0.070137 O\n0.924563 0.564696 0.746401 O\n0.051932 0.516070 0.217472 O\n0.071391 0.922624 0.772595 O\n0.426793 0.106160 0.707000 O\n0.935467 0.135019 0.304564 O\n",
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{
"id": "jvasp-112769",
"created_at": "2022-09-04T14:38:42.296104Z",
"updated_at": "2022-09-04T14:38:42.296133Z",
"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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"formula_full": "Li2 Fe2 P4 H3 O16",
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{
"id": "jvasp-47725",
"created_at": "2022-09-04T14:38:33.289472Z",
"updated_at": "2022-09-04T14:38:33.289500Z",
"structure_string": "Li2 Fe2 P4 H2 O16\n1.0\n0.000000 4.757690 0.011371\n7.998810 0.000000 0.000000\n0.000000 -1.858020 -7.194030\nLi Fe P H O\n2 2 4 2 16\ndirect\n0.856562 0.625515 0.396615 Li\n0.143438 0.125515 0.603385 Li\n0.252087 0.499274 0.764451 Fe\n0.747913 -0.000726 0.235549 Fe\n0.879446 0.648576 0.011504 P\n0.120554 0.148576 0.988496 P\n0.377080 0.847442 0.501151 P\n0.622920 0.347442 0.498849 P\n0.717134 0.985804 0.736695 H\n0.282866 0.485804 0.263305 H\n0.607330 0.827859 0.385193 O\n0.499652 0.446619 0.316210 O\n0.378887 0.048154 0.113312 O\n0.209759 0.325514 0.948400 O\n0.500348 0.946619 0.683790 O\n0.392670 0.327859 0.614807 O\n0.106333 0.665080 0.890561 O\n0.893667 0.165080 0.109439 O\n0.263891 0.677961 0.542395 O\n0.124676 0.963327 0.396479 O\n0.000278 0.553620 0.190830 O\n0.736109 0.177961 0.457606 O\n0.790241 0.825514 0.051600 O\n0.875324 0.463327 0.603521 O\n0.999722 0.053620 0.809170 O\n0.621113 0.548154 0.886688 O\n",
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{
"id": "jvasp-46841",
"created_at": "2022-09-04T14:38:14.818998Z",
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"structure_string": "Li4 Fe2 P4 H2 O16\n1.0\n0.000000 4.782875 -0.023690\n7.845485 0.000000 0.000000\n0.000000 -1.802014 -7.130143\nLi Fe P H O\n4 2 4 2 16\ndirect\n0.371513 0.632389 0.909631 Li\n0.628489 0.132389 0.090368 Li\n0.862086 0.866267 0.408608 Li\n0.137916 0.366267 0.591392 Li\n0.250601 -0.000631 0.747139 Fe\n0.749401 0.499369 0.252860 Fe\n0.880348 0.842654 0.006161 P\n0.119654 0.342654 0.993839 P\n0.379565 0.653787 0.511843 P\n0.620437 0.153787 0.488157 P\n0.774021 0.491261 0.761114 H\n0.225981 0.991261 0.238886 H\n0.891763 0.320565 0.109705 O\n0.108238 0.820565 0.890295 O\n-0.009243 0.439548 0.805144 O\n0.872304 0.041827 0.596247 O\n0.733014 0.330737 0.446336 O\n0.009244 0.939548 0.194855 O\n0.604700 0.676629 0.391585 O\n0.266988 0.830737 0.553663 O\n0.770791 0.669504 0.057817 O\n0.629828 0.956290 0.903885 O\n0.504851 0.559268 0.697019 O\n0.395301 0.176629 0.608415 O\n0.229210 0.169504 0.942182 O\n0.370174 0.456290 0.096115 O\n0.495150 0.059268 0.302980 O\n0.127698 0.541827 0.403753 O\n",
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{
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"created_at": "2022-09-04T14:38:46.001415Z",
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"structure_string": "Li2 Fe2 P2 H4 O10\n1.0\n4.793963 -0.168261 0.006898\n-0.186947 5.247021 -1.983614\n0.040376 -0.914026 8.851985\nLi Fe P H O\n2 2 2 4 10\ndirect\n0.062821 0.078700 0.370604 Li\n0.581344 0.399713 0.604591 Li\n0.512567 0.511174 0.013062 Fe\n0.011816 -0.013883 0.975367 Fe\n0.589787 0.160288 0.211930 P\n0.082978 0.348118 0.773187 P\n0.007736 0.557365 0.213485 H\n0.493499 0.805475 0.807998 H\n0.657889 -0.021717 0.732486 H\n0.253516 0.630890 0.340164 H\n0.210839 0.643658 0.880936 O\n0.270083 0.153314 0.202042 O\n0.760490 0.332397 0.778318 O\n0.710341 0.263303 0.388734 O\n0.197163 0.241328 0.596882 O\n0.668447 0.817437 0.750979 O\n0.172506 0.688572 0.262572 O\n0.723441 0.326129 0.121556 O\n0.202034 0.202585 0.872867 O\n0.701899 0.875147 0.102237 O\n",
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{
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"created_at": "2022-09-04T14:38:04.073028Z",
"updated_at": "2022-09-04T14:38:04.073056Z",
"structure_string": "Li3 Fe1 P2 H1 O8\n1.0\n4.965031 0.102003 0.044149\n-2.002752 4.621724 0.000074\n-0.008986 -0.094976 6.170356\nLi Fe P H O\n3 1 2 1 8\ndirect\n0.622271 0.221007 0.755393 Li\n-0.000001 -0.000000 0.500000 Li\n0.377727 0.778991 0.244607 Li\n0.000000 0.000000 0.000000 Fe\n0.640166 0.360423 0.245810 P\n0.359832 0.639575 0.754190 P\n-0.000001 0.499999 0.500000 H\n0.760866 0.249437 0.049176 O\n0.782202 0.294793 0.457685 O\n0.308308 0.191277 0.262661 O\n0.275675 0.310744 0.762128 O\n0.724323 0.689254 0.237872 O\n0.691691 0.808720 0.737339 O\n0.217796 0.705205 0.542316 O\n0.239133 0.750561 0.950824 O\n",
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"formula_full": "Li3 Fe1 P2 H1 O8",
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},
{
"id": "jvasp-45178",
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"updated_at": "2022-09-04T14:37:59.212757Z",
"structure_string": "Li6 Fe2 Si2 B2 O14\n1.0\n0.000000 4.995538 0.064010\n6.151458 0.000000 0.000000\n0.000000 -0.744487 -8.241282\nLi Fe Si B O\n6 2 2 2 14\ndirect\n0.237427 0.750000 0.103837 Li\n0.747153 0.002406 0.247948 Li\n0.747153 0.497595 0.247948 Li\n0.252847 0.502406 0.752052 Li\n0.252847 0.997595 0.752052 Li\n0.762573 0.250000 0.896163 Li\n0.200747 0.250000 0.314480 Fe\n0.799253 0.750000 0.685520 Fe\n0.725072 0.250000 0.570985 Si\n0.274927 0.750000 0.429015 Si\n0.292113 0.250000 0.038067 B\n0.707887 0.750000 0.961933 B\n0.519672 0.750000 0.823580 O\n0.818937 0.051555 0.699150 O\n0.818937 0.448445 0.699150 O\n0.396214 0.250000 0.522610 O\n0.130754 0.750000 0.595910 O\n0.869246 0.250000 0.404089 O\n0.636263 0.750000 0.113766 O\n0.181063 0.551555 0.300850 O\n0.181063 0.948446 0.300850 O\n0.480328 0.250000 0.176420 O\n0.032405 0.250000 0.086751 O\n0.967595 0.750000 0.913248 O\n0.603786 0.750000 0.477390 O\n0.363737 0.250000 0.886234 O\n",
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"formula_full": "Li6 Fe2 Si2 B2 O14",
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},
{
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"created_at": "2022-09-04T14:38:30.019903Z",
"updated_at": "2022-09-04T14:38:30.019932Z",
"structure_string": "Li6 Fe2 Si2 C2 O14\n1.0\n0.000000 4.941210 0.025707\n6.359260 0.000000 0.000000\n0.000000 -0.512360 -8.437657\nLi Fe Si C O\n6 2 2 2 14\ndirect\n0.234246 0.750000 0.112055 Li\n0.758554 0.984669 0.265062 Li\n0.758554 0.515331 0.265062 Li\n0.241446 0.484669 0.734938 Li\n0.241446 0.015331 0.734938 Li\n0.765754 0.250000 0.887945 Li\n0.208667 0.250000 0.346791 Fe\n0.791333 0.750000 0.653209 Fe\n0.718225 0.250000 0.580719 Si\n0.281775 0.750000 0.419281 Si\n0.281644 0.250000 0.033899 C\n0.718356 0.750000 0.966101 C\n0.538604 0.750000 0.845896 O\n0.823899 0.052440 0.693772 O\n0.823899 0.447560 0.693772 O\n0.380879 0.250000 0.558993 O\n0.175823 0.750000 0.598466 O\n0.824177 0.250000 0.401534 O\n0.636558 0.750000 0.109044 O\n0.176101 0.552440 0.306228 O\n0.176101 0.947560 0.306228 O\n0.461396 0.250000 0.154104 O\n0.029041 0.250000 0.061401 O\n0.970959 0.750000 0.938599 O\n0.619121 0.750000 0.441007 O\n0.363442 0.250000 0.890956 O\n",
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"formula_full": "Li6 Fe2 Si2 C2 O14",
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},
{
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"created_at": "2022-09-04T14:38:06.226515Z",
"updated_at": "2022-09-04T14:38:06.226537Z",
"structure_string": "Li4 Fe2 Si2 C2 O14\n1.0\n0.000000 5.127399 -0.022356\n6.155897 0.000000 0.000000\n0.000000 -0.376353 -8.444556\nLi Fe Si C O\n4 2 2 2 14\ndirect\n0.780593 0.476216 0.214714 Li\n0.780593 0.023784 0.214714 Li\n0.219407 0.523784 0.785287 Li\n0.219407 0.976216 0.785287 Li\n0.208070 0.250000 0.346003 Fe\n0.791930 0.750000 0.653998 Fe\n0.295087 0.750000 0.435559 Si\n0.704914 0.250000 0.564442 Si\n0.275231 0.250000 0.047070 C\n0.724769 0.750000 0.952931 C\n0.520990 0.750000 0.856985 O\n0.801934 0.042549 0.673501 O\n0.801934 0.457452 0.673501 O\n0.175785 0.750000 0.610960 O\n0.381718 0.250000 0.539047 O\n0.618282 0.750000 0.460954 O\n0.051051 0.250000 0.117981 O\n0.198067 0.542549 0.326500 O\n0.198067 0.957452 0.326500 O\n0.479010 0.250000 0.143016 O\n0.948950 0.750000 0.882020 O\n0.715735 0.750000 0.102496 O\n0.824216 0.250000 0.389041 O\n0.284266 0.250000 0.897505 O\n",
"nsites": 24,
"nelements": 5,
"elements": [
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"Fe",
"Si",
"C",
"O"
],
"chemical_system": "C-Fe-Li-O-Si",
"density": 2.7633008692287517,
"density_atomic": 0.09002467851253498,
"volume": 266.5935651928849,
"volume_molar": 6.6894332304241235,
"formula_full": "Li4 Fe2 Si2 C2 O14",
"formula_reduced": "Li2FeSiCO7",
"formula_anonymous": "ABCD2E7",
"energy_above_hull": 2.97393155,
"spacegroup": 11
},
{
"id": "jvasp-44509",
"created_at": "2022-09-04T14:38:35.350693Z",
"updated_at": "2022-09-04T14:38:35.350710Z",
"structure_string": "Li4 Fe2 Sn2 P4 O16\n1.0\n0.000000 4.818152 0.405264\n5.887774 0.000000 0.000000\n0.000000 -1.038612 -12.029908\nLi Fe Sn P O\n4 2 2 4 16\ndirect\n0.000000 0.000000 0.000000 Li\n0.000000 0.500000 0.000000 Li\n0.500000 0.000000 0.500000 Li\n0.500000 0.500000 0.500000 Li\n-0.052799 0.750000 0.313138 Fe\n0.052799 0.250000 0.686862 Fe\n0.440885 0.250000 0.216355 Sn\n0.559115 0.750000 0.783646 Sn\n0.406533 0.250000 0.898551 P\n0.942417 0.750000 0.579987 P\n0.057583 0.250000 0.420014 P\n0.593467 0.750000 0.101450 P\n0.272856 0.042732 0.823942 O\n0.272856 0.457267 0.823942 O\n0.833613 0.534863 0.635545 O\n0.833613 0.965136 0.635545 O\n0.263852 0.750000 0.589842 O\n0.225998 0.250000 0.542492 O\n0.774002 0.750000 0.457509 O\n0.274315 0.750000 0.082417 O\n0.166387 0.034863 0.364455 O\n0.166387 0.465137 0.364455 O\n0.727144 0.542732 0.176058 O\n0.727144 0.957267 0.176058 O\n0.725685 0.250000 0.917584 O\n0.284684 0.250000 0.008803 O\n0.736148 0.250000 0.410158 O\n0.715316 0.750000 0.991197 O\n",
"nsites": 28,
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"elements": [
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],
"chemical_system": "Fe-Li-O-P-Sn",
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"density_atomic": 0.08264743790051243,
"volume": 338.78848166721446,
"volume_molar": 7.286542587380875,
"formula_full": "Li4 Fe2 Sn2 P4 O16",
"formula_reduced": "Li2FeSn(PO4)2",
"formula_anonymous": "ABC2D2E8",
"energy_above_hull": 2.542351871428571,
"spacegroup": 11
}
]
}