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{
"id": "jvasp-47499",
"created_at": "2022-09-04T14:36:31.833432Z",
"updated_at": "2022-09-04T14:36:31.833458Z",
"structure_string": "Li3 Fe3 P3 O12\n1.0\n2.606321 -4.514281 0.000000\n2.606321 4.514281 -0.000000\n-0.000000 0.000000 12.971233\nLi Fe P O\n3 3 3 12\ndirect\n0.000000 0.000000 0.166667 Li\n0.000000 0.000000 0.500000 Li\n0.000000 0.000000 0.833333 Li\n-0.000000 0.500000 0.666667 Fe\n0.500000 0.500000 0.333333 Fe\n0.500000 -0.000000 0.000000 Fe\n-0.000000 0.500000 0.166667 P\n0.500000 0.500000 0.833333 P\n0.500000 -0.000000 0.500000 P\n0.780697 0.598066 0.766816 O\n0.817369 0.598066 0.233184 O\n0.401933 0.219302 0.899851 O\n0.401933 0.182631 0.433483 O\n0.598066 0.817369 0.433483 O\n0.219302 0.817369 0.566517 O\n0.219302 0.401933 0.766816 O\n0.182631 0.401933 0.233184 O\n0.817369 0.219302 0.100149 O\n0.182631 0.780697 0.100149 O\n0.598066 0.780697 0.899851 O\n0.780697 0.182631 0.566517 O\n",
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"formula_full": "Li3 Fe3 P3 O12",
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"spacegroup": 180
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{
"id": "jvasp-47507",
"created_at": "2022-09-04T14:36:33.895183Z",
"updated_at": "2022-09-04T14:36:33.895199Z",
"structure_string": "Li4 Fe2 P2 O10\n1.0\n6.405503 0.000000 0.000000\n0.000000 6.405503 -0.000000\n0.000000 -0.000000 4.434980\nLi Fe P O\n4 2 2 10\ndirect\n0.750000 0.250000 0.500000 Li\n0.250000 0.250000 0.500000 Li\n0.250000 0.750000 0.500000 Li\n0.750000 0.750000 0.500000 Li\n0.500000 0.000000 0.071398 Fe\n0.000000 0.500000 0.928602 Fe\n0.000000 0.000000 0.000000 P\n0.500000 0.500000 0.000000 P\n0.693647 0.500000 0.790740 O\n0.306352 0.500000 0.790740 O\n0.000000 0.500000 0.329324 O\n0.500000 0.306352 0.209260 O\n0.193647 0.000000 0.209260 O\n0.500000 0.000000 0.670676 O\n0.806352 0.000000 0.209260 O\n0.500000 0.693647 0.209260 O\n0.000000 0.193647 0.790740 O\n0.000000 0.806352 0.790740 O\n",
"nsites": 18,
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"density_atomic": 0.09891778013478307,
"volume": 181.9693079997713,
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"formula_full": "Li4 Fe2 P2 O10",
"formula_reduced": "Li2FePO5",
"formula_anonymous": "ABC2D5",
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"spacegroup": 129
},
{
"id": "jvasp-47509",
"created_at": "2022-09-04T14:37:04.738317Z",
"updated_at": "2022-09-04T14:37:04.738337Z",
"structure_string": "Li1 Fe1 P1 O4\n1.0\n0.000000 4.816762 0.000000\n2.408381 -2.408380 3.674526\n4.816762 -0.000000 0.000000\nLi Fe P O\n1 1 1 4\ndirect\n0.500000 -0.000000 0.500000 Li\n0.000000 0.000000 0.000000 Fe\n0.750000 0.500001 0.749999 P\n0.444410 0.259519 0.060112 O\n0.680369 0.740482 0.444409 O\n0.815109 0.259519 0.680369 O\n0.060113 0.740482 0.815108 O\n",
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"volume": 85.25339853808465,
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"formula_full": "Li1 Fe1 P1 O4",
"formula_reduced": "LiFePO4",
"formula_anonymous": "ABCD4",
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"spacegroup": 82
},
{
"id": "jvasp-113200",
"created_at": "2022-09-04T14:38:47.451169Z",
"updated_at": "2022-09-04T14:38:47.451177Z",
"structure_string": "Li2 Fe2 P4 O14\n1.0\n8.348879 0.000000 0.000000\n-0.000000 4.280854 1.976298\n-0.000000 0.308808 7.113990\nLi Fe P O\n2 2 4 14\ndirect\n0.515534 0.680416 0.787522 Li\n0.015534 0.319583 0.212478 Li\n0.157874 0.718193 0.727823 Fe\n0.657875 0.281806 0.272177 Fe\n0.812469 0.563233 0.551408 P\n0.208903 0.936460 0.005825 P\n0.708903 0.063540 0.994175 P\n0.312469 0.436767 0.448592 P\n0.473005 0.311759 0.414928 O\n0.174372 0.204626 0.480291 O\n0.831050 0.438982 0.387311 O\n0.056255 0.773567 0.978139 O\n0.271075 0.760972 0.242330 O\n0.771075 0.239028 0.757670 O\n0.973005 0.688241 0.585073 O\n0.331050 0.561017 0.612689 O\n0.674373 0.795373 0.519709 O\n0.832993 0.109680 0.138462 O\n0.332993 0.890319 0.861538 O\n0.673680 0.729778 0.022754 O\n0.556255 0.226432 0.021861 O\n0.173679 0.270221 -0.022754 O\n",
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"formula_full": "Li2 Fe2 P4 O14",
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{
"id": "jvasp-116869",
"created_at": "2022-09-04T14:38:46.017553Z",
"updated_at": "2022-09-04T14:38:46.017580Z",
"structure_string": "Li2 Fe2 P2 O8\n1.0\n4.817048 0.000142 2.476994\n-2.414046 5.568852 1.469493\n-0.011345 0.000543 5.417085\nLi Fe P O\n2 2 2 8\ndirect\n0.437095 0.249976 0.436971 Li\n0.187095 0.750021 0.186933 Li\n0.808247 0.249994 0.808198 Fe\n0.558253 0.750004 0.558195 Fe\n0.129492 0.250010 0.129512 P\n0.879488 0.749988 0.879526 P\n0.797735 0.090977 0.245908 O\n0.322551 0.103675 0.133980 O\n0.737769 0.603720 0.218889 O\n0.836728 0.590899 0.706931 O\n0.134052 0.396292 0.322587 O\n0.245822 0.409085 0.797819 O\n0.706788 0.909039 0.836874 O\n0.218886 0.896309 0.737666 O\n",
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"density_atomic": 0.09624184042295238,
"volume": 145.46687738383264,
"volume_molar": 6.257300082307863,
"formula_full": "Li2 Fe2 P2 O8",
"formula_reduced": "LiFePO4",
"formula_anonymous": "ABCD4",
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"spacegroup": 43
},
{
"id": "jvasp-113172",
"created_at": "2022-09-04T14:38:46.754144Z",
"updated_at": "2022-09-04T14:38:46.754163Z",
"structure_string": "Li2 Fe2 P4 O14\n1.0\n5.836435 0.042010 2.430111\n0.738866 6.259239 0.661606\n0.030158 0.076222 6.787829\nLi Fe P O\n2 2 4 14\ndirect\n0.705164 0.011892 0.825341 Li\n0.294836 0.988112 0.174659 Li\n0.097349 0.649995 0.774565 Fe\n0.902652 0.350010 0.225436 Fe\n0.347732 0.396898 0.347552 P\n0.652268 0.603106 0.652449 P\n0.213634 0.133475 0.767877 P\n0.786367 0.866530 0.232123 P\n0.950929 0.668793 0.120262 O\n0.400160 0.584030 0.794844 O\n0.599841 0.415974 0.205156 O\n0.778888 0.397703 0.539472 O\n0.635438 0.785834 0.470923 O\n0.049071 0.331213 0.879739 O\n0.383274 0.039347 0.867494 O\n0.364563 0.214171 0.529077 O\n0.935388 0.028981 0.252685 O\n0.779184 0.691755 0.769628 O\n0.616726 0.960659 0.132507 O\n0.221112 0.602302 0.460529 O\n0.220816 0.308250 0.230372 O\n0.064612 0.971024 0.747315 O\n",
"nsites": 22,
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"formula_full": "Li2 Fe2 P4 O14",
"formula_reduced": "LiFeP2O7",
"formula_anonymous": "ABC2D7",
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},
{
"id": "jvasp-116882",
"created_at": "2022-09-04T14:38:46.692565Z",
"updated_at": "2022-09-04T14:38:46.692596Z",
"structure_string": "Li4 Fe4 P4 O16\n1.0\n4.829967 -0.613908 -0.001018\n-1.098298 8.125462 -0.008680\n0.002094 0.011105 8.740499\nLi Fe P O\n4 4 4 16\ndirect\n0.940489 0.090812 0.633988 Li\n0.417548 0.483605 0.086495 Li\n0.940742 0.590721 0.866116 Li\n0.417249 0.983708 0.413582 Li\n0.591710 0.379515 0.489565 Fe\n0.047258 0.594785 0.497409 Fe\n0.047313 0.094782 0.002618 Fe\n0.591866 0.879345 0.010361 Fe\n0.051695 0.746864 0.163828 P\n0.558449 0.742190 0.675257 P\n0.051163 0.246784 0.336170 P\n0.558546 0.242175 0.824740 P\n0.151212 0.257735 0.167635 O\n0.720467 0.268623 0.670356 O\n0.727363 0.729185 0.152786 O\n0.236917 0.654095 0.700410 O\n0.726858 0.229263 0.347172 O\n0.236939 0.154294 0.799622 O\n0.602263 0.906242 0.586428 O\n0.219729 0.422887 0.408473 O\n0.602756 0.406056 0.913834 O\n0.138430 0.112526 0.431623 O\n0.220153 0.923038 0.091596 O\n0.679646 0.611116 0.581909 O\n0.720546 0.768372 0.829600 O\n0.679737 0.110809 0.917730 O\n0.139222 0.612758 0.068322 O\n0.151723 0.757717 0.332370 O\n",
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"formula_full": "Li4 Fe4 P4 O16",
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"spacegroup": 7
},
{
"id": "jvasp-40482",
"created_at": "2022-09-04T14:37:56.101762Z",
"updated_at": "2022-09-04T14:37:56.101783Z",
"structure_string": "Li2 Fe1 P2 S6\n1.0\n6.010929 -0.005645 0.008003\n-3.000570 5.208372 0.016294\n-0.009073 -0.025231 6.473862\nLi Fe P S\n2 1 2 6\ndirect\n0.333374 0.666699 0.499999 Li\n0.333390 0.666689 0.000000 Li\n0.666663 0.333342 0.500003 Fe\n0.999995 0.000011 0.327560 P\n0.000021 0.000003 0.672434 P\n0.986859 0.662191 0.254110 S\n0.986897 0.324698 0.745883 S\n0.675296 0.013153 0.254120 S\n0.675344 0.662172 0.745900 S\n0.337853 0.013138 0.745874 S\n0.337811 0.324704 0.254111 S\n",
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"elements": [
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],
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"formula_full": "Li2 Fe1 P2 S6",
"formula_reduced": "Li2Fe(PS3)2",
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},
{
"id": "jvasp-111808",
"created_at": "2022-09-04T14:38:42.216923Z",
"updated_at": "2022-09-04T14:38:42.216949Z",
"structure_string": "Li2 Fe1 P2 S6\n1.0\n5.855765 -0.000000 0.000000\n-2.927882 5.071241 -0.000000\n0.000000 0.000000 6.412673\nLi Fe P S\n2 1 2 6\ndirect\n0.000000 0.000000 0.000000 Li\n0.000000 0.000000 0.500000 Li\n0.666667 0.333333 0.500000 Fe\n0.333333 0.666667 0.670433 P\n0.333333 0.666667 0.329566 P\n0.976352 0.336889 0.736979 S\n0.360537 0.023647 0.736979 S\n0.663111 0.639463 0.736979 S\n0.663111 0.023647 0.263020 S\n0.360537 0.336889 0.263020 S\n0.976352 0.639463 0.263020 S\n",
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"formula_full": "Li2 Fe1 P2 S6",
"formula_reduced": "Li2Fe(PS3)2",
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},
{
"id": "jvasp-119654",
"created_at": "2022-09-04T14:38:52.319029Z",
"updated_at": "2022-09-04T14:38:52.319055Z",
"structure_string": "Li1 Fe2 Rh3 O8\n1.0\n5.193456 0.013388 2.827194\n1.685960 4.912200 2.827194\n0.018699 0.013388 5.913093\nLi Fe Rh O\n1 2 3 8\ndirect\n0.249657 0.249657 0.249657 Li\n0.623533 0.623533 0.623531 Fe\n0.001409 0.001409 0.001409 Fe\n0.623595 0.623595 0.128339 Rh\n0.128340 0.623595 0.623594 Rh\n0.623595 0.128341 0.623594 Rh\n0.384955 0.384955 0.384954 O\n0.396464 0.396464 0.836350 O\n0.836352 0.396464 0.396462 O\n0.396464 0.836352 0.396462 O\n0.867320 0.867321 0.867318 O\n0.858301 0.858301 0.401716 O\n0.401718 0.858301 0.858299 O\n0.858301 0.401718 0.858298 O\n",
"nsites": 14,
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"elements": [
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],
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"density_atomic": 0.09313126975240514,
"volume": 150.32544962846322,
"volume_molar": 6.466292981949252,
"formula_full": "Li1 Fe2 Rh3 O8",
"formula_reduced": "LiFe2Rh3O8",
"formula_anonymous": "AB2C3D8",
"energy_above_hull": 3.048677714285714,
"spacegroup": 160
},
{
"id": "jvasp-43466",
"created_at": "2022-09-04T14:35:56.420327Z",
"updated_at": "2022-09-04T14:35:56.420356Z",
"structure_string": "Li2 Fe3 Sb1 O8\n1.0\n5.964008 0.147028 0.103964\n3.109334 5.091468 0.103964\n3.109334 1.795175 4.765628\nLi Fe Sb O\n2 3 1 8\ndirect\n0.125932 0.125932 0.125931 Li\n0.874068 0.874069 0.874067 Li\n-0.000000 0.500000 0.500000 Fe\n0.500000 -0.000000 0.500000 Fe\n0.500000 0.500001 -0.000001 Fe\n0.500000 0.500000 0.499999 Sb\n0.265920 0.265920 0.265920 O\n0.255030 0.255029 0.719407 O\n0.255030 0.719407 0.255029 O\n0.719407 0.255030 0.255029 O\n0.280592 0.744970 0.744969 O\n0.744970 0.280593 0.744969 O\n0.744970 0.744971 0.280592 O\n0.734079 0.734080 0.734079 O\n",
"nsites": 14,
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"elements": [
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],
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"density": 5.099517517255238,
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"volume": 140.401181113549,
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"formula_full": "Li2 Fe3 Sb1 O8",
"formula_reduced": "Li2Fe3SbO8",
"formula_anonymous": "AB2C3D8",
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},
{
"id": "jvasp-44515",
"created_at": "2022-09-04T14:38:08.922346Z",
"updated_at": "2022-09-04T14:38:08.922372Z",
"structure_string": "Li3 Fe1 Sb4 O12\n1.0\n5.166202 0.017412 -0.001664\n0.030973 5.627125 0.036250\n0.004390 0.649411 7.616235\nLi Fe Sb O\n3 1 4 12\ndirect\n0.497940 0.057752 0.790993 Li\n0.000457 0.572159 0.780624 Li\n0.498821 0.038343 0.277267 Li\n0.994348 0.613659 0.300577 Fe\n-0.000845 -0.005572 0.994083 Sb\n0.502940 0.483347 0.498587 Sb\n0.006705 0.021721 0.509518 Sb\n0.493368 0.487066 -0.002434 Sb\n0.299678 0.785521 0.904338 O\n0.152574 0.635509 0.530004 O\n0.832173 0.651397 0.068877 O\n0.321962 0.459769 0.241934 O\n0.641587 0.471148 0.748041 O\n0.851351 0.955154 0.761189 O\n0.819727 0.336960 0.383694 O\n0.664450 0.158036 0.057728 O\n0.141524 0.928590 0.236930 O\n0.705392 0.775534 0.395074 O\n0.193370 0.289429 0.906475 O\n0.382467 0.143683 0.546101 O\n",
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"elements": [
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],
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"volume": 221.2848197735157,
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"formula_full": "Li3 Fe1 Sb4 O12",
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"formula_anonymous": "AB3C4D12",
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"spacegroup": 1
}
]
}