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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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"formula_full": "Li2 Fe2 P2 O8",
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{
"id": "jvasp-119545",
"created_at": "2022-09-04T14:38:35.298278Z",
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"structure_string": "Li4 Fe4 P4 O16\n1.0\n5.499597 0.019473 0.630674\n-1.258904 5.808342 -1.355900\n-0.183575 0.157725 9.293835\nLi Fe P O\n4 4 4 16\ndirect\n0.320095 0.333939 0.030771 Li\n0.679924 0.666064 0.969225 Li\n0.845556 0.516875 0.272207 Li\n0.154442 0.483103 0.727794 Li\n0.221782 -0.001347 0.743852 Fe\n0.783630 0.851749 0.661987 Fe\n0.778218 0.001337 0.256152 Fe\n0.216372 0.148262 0.338005 Fe\n0.662804 0.297972 0.567694 P\n0.337188 0.702038 0.432305 P\n0.805604 0.189487 0.948782 P\n0.194404 0.810507 0.051219 P\n0.812887 0.540757 0.629524 O\n0.187101 0.459257 0.370467 O\n0.395226 0.253780 0.637717 O\n0.604771 0.746218 0.362287 O\n0.819991 0.133564 0.596926 O\n0.180015 0.866457 0.403074 O\n0.696755 0.934159 0.878206 O\n0.641488 0.343737 0.921201 O\n0.162158 0.785201 0.883156 O\n0.837835 0.214784 0.116845 O\n0.074596 0.253647 0.875308 O\n0.925416 0.746341 0.124694 O\n0.640621 0.263080 0.396984 O\n0.358538 0.656270 0.078800 O\n0.303245 0.065841 0.121790 O\n0.359367 0.736918 0.603015 O\n",
"nsites": 28,
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],
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"density_atomic": 0.09369748740958282,
"volume": 298.83405386958464,
"volume_molar": 6.427216915300219,
"formula_full": "Li4 Fe4 P4 O16",
"formula_reduced": "LiFePO4",
"formula_anonymous": "ABCD4",
"energy_above_hull": 2.4361364285714284,
"spacegroup": 2
},
{
"id": "jvasp-46714",
"created_at": "2022-09-04T14:38:34.670242Z",
"updated_at": "2022-09-04T14:38:34.670272Z",
"structure_string": "Li1 Fe2 P2 O8\n1.0\n4.794883 -0.008704 0.018534\n1.859508 4.419678 0.011949\n0.079770 0.062071 6.116698\nLi Fe P O\n1 2 2 8\ndirect\n0.676887 0.170599 0.264174 Li\n0.005483 0.499237 0.002888 Fe\n0.007014 0.500800 0.524701 Fe\n0.652637 0.146400 0.771468 P\n0.349205 0.842967 0.237768 P\n0.763283 0.257040 0.973379 O\n0.297494 0.269909 0.774732 O\n0.776143 0.791259 0.774732 O\n0.755623 0.249391 0.556456 O\n0.245984 0.739753 0.449563 O\n0.236669 0.202214 0.239302 O\n0.708459 0.730416 0.239305 O\n0.243167 0.736928 0.035201 O\n",
"nsites": 13,
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"elements": [
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],
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"density_atomic": 0.10021962073245588,
"volume": 129.71511870619145,
"volume_molar": 6.008943873452261,
"formula_full": "Li1 Fe2 P2 O8",
"formula_reduced": "LiFe2(PO4)2",
"formula_anonymous": "AB2C2D8",
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"spacegroup": 8
},
{
"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",
"nsites": 7,
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"elements": [
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],
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"density": 3.0727486192557323,
"density_atomic": 0.0821081636630936,
"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-112406",
"created_at": "2022-09-04T14:38:40.991686Z",
"updated_at": "2022-09-04T14:38:40.991728Z",
"structure_string": "Li1 Fe1 P3 O9\n1.0\n5.973410 -0.018802 -1.913036\n-2.573318 5.401571 -1.868322\n0.005957 -0.014370 6.263715\nLi Fe P O\n1 1 3 9\ndirect\n0.373472 0.373084 0.373113 Li\n0.989832 0.990621 0.990141 Fe\n0.037783 0.912727 0.486518 P\n0.913114 0.486786 0.037079 P\n0.487046 0.038348 0.914300 P\n0.266706 0.866113 0.639604 O\n0.091524 0.386096 0.134394 O\n0.637282 0.899810 0.968480 O\n0.897780 0.964676 0.635289 O\n0.135565 0.090865 0.385738 O\n0.866867 0.638348 0.266360 O\n0.386093 0.135757 0.091782 O\n0.964441 0.636209 0.897017 O\n0.638488 0.266549 0.866179 O\n",
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"elements": [
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"volume": 201.63135485741913,
"volume_molar": 8.673231432720627,
"formula_full": "Li1 Fe1 P3 O9",
"formula_reduced": "LiFe(PO3)3",
"formula_anonymous": "ABC3D9",
"energy_above_hull": 2.921085964285714,
"spacegroup": 146
},
{
"id": "jvasp-42723",
"created_at": "2022-09-04T14:38:12.172762Z",
"updated_at": "2022-09-04T14:38:12.172778Z",
"structure_string": "Li4 Fe4 P4 O16\n1.0\n4.924124 -0.001429 -0.000317\n0.002010 6.089062 -0.000039\n0.000740 0.000180 9.391747\nLi Fe P O\n4 4 4 16\ndirect\n0.477433 0.249982 0.167508 Li\n0.977433 0.749966 0.332492 Li\n0.022566 0.250033 0.667508 Li\n0.522566 0.750018 0.832492 Li\n0.000000 0.000000 0.000000 Fe\n0.000000 0.500000 -0.000000 Fe\n0.500000 -0.000000 0.500000 Fe\n0.500000 0.500000 0.500000 Fe\n0.529719 0.250015 0.822068 P\n0.029720 0.750024 0.677933 P\n0.970279 0.249976 0.322067 P\n0.470280 0.749984 0.177932 P\n0.219618 0.250025 0.855460 O\n0.098500 0.750007 0.841998 O\n0.598499 0.250005 0.658001 O\n0.719619 0.750025 0.644539 O\n0.160946 0.541296 0.615132 O\n0.160944 0.958754 0.615143 O\n0.839056 0.041245 0.384857 O\n0.339056 0.541259 0.115141 O\n0.280380 0.249975 0.355461 O\n0.401501 0.749994 0.341999 O\n0.901500 0.249992 0.158001 O\n0.780382 0.749975 0.144540 O\n0.660943 0.458741 0.884858 O\n0.339055 0.958715 0.115133 O\n0.839053 0.458703 0.384868 O\n0.660944 0.041285 0.884866 O\n",
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"density_atomic": 0.09943338531272929,
"volume": 281.59556181192886,
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"formula_full": "Li4 Fe4 P4 O16",
"formula_reduced": "LiFePO4",
"formula_anonymous": "ABCD4",
"energy_above_hull": 2.4359221428571427,
"spacegroup": 62
},
{
"id": "jvasp-47130",
"created_at": "2022-09-04T14:38:11.238972Z",
"updated_at": "2022-09-04T14:38:11.238995Z",
"structure_string": "Li2 Fe2 P2 O8\n1.0\n2.825960 4.129216 -0.000000\n-2.825960 4.129216 -0.000000\n0.000000 0.000000 6.199725\nLi Fe P O\n2 2 2 8\ndirect\n0.500000 0.500000 0.000000 Li\n0.500000 0.500000 0.500000 Li\n0.183107 0.183107 0.250000 Fe\n0.816894 0.816894 0.750001 Fe\n0.146017 0.146017 0.750001 P\n0.853984 0.853984 0.250000 P\n0.188173 0.748805 0.250000 O\n0.251196 0.811828 0.750001 O\n0.256536 0.256536 0.547875 O\n0.256536 0.256536 0.952127 O\n0.743465 0.743465 0.047874 O\n0.743465 0.743465 0.452126 O\n0.748805 0.188173 0.250000 O\n0.811828 0.251196 0.750001 O\n",
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"volume": 144.68917271767796,
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"formula_full": "Li2 Fe2 P2 O8",
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},
{
"id": "jvasp-59191",
"created_at": "2022-09-04T14:38:12.072184Z",
"updated_at": "2022-09-04T14:38:12.072209Z",
"structure_string": "Li2 Fe2 P4 O14\n1.0\n5.233924 -0.127711 -0.931598\n1.260227 5.081545 0.931598\n-0.213377 0.279723 9.272495\nLi Fe P O\n2 2 4 14\ndirect\n0.282196 0.345402 0.518948 Li\n0.654597 0.717805 0.018948 Li\n0.722781 0.637022 0.481376 Fe\n0.362978 0.277220 0.981376 Fe\n0.806904 0.205260 0.292192 P\n0.189481 0.790932 0.704358 P\n0.794739 0.193095 0.792191 P\n0.209068 0.810519 0.204357 P\n0.075429 0.606438 0.612837 O\n0.928295 0.936806 0.748736 O\n0.998568 0.302596 0.885881 O\n0.606235 0.095841 0.885586 O\n0.063192 0.071704 0.248736 O\n0.904158 0.393764 0.385587 O\n0.393561 0.924569 0.112838 O\n0.607826 0.362507 0.143881 O\n0.014638 0.692089 0.116991 O\n0.637495 0.392174 0.643880 O\n0.370472 0.627924 0.859214 O\n0.307910 0.985361 0.616991 O\n0.697401 0.001432 0.385882 O\n0.372073 0.629526 0.359214 O\n",
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"formula_full": "Li2 Fe2 P4 O14",
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},
{
"id": "jvasp-44734",
"created_at": "2022-09-04T14:38:11.316284Z",
"updated_at": "2022-09-04T14:38:11.316310Z",
"structure_string": "Li6 Fe2 P4 O16\n1.0\n0.000000 4.700830 -0.000952\n5.892428 0.000000 0.000000\n0.000000 -0.061983 -10.106887\nLi Fe P O\n6 2 4 16\ndirect\n0.000000 0.000000 0.000000 Li\n0.000000 0.500000 0.000000 Li\n0.480599 0.750000 0.218180 Li\n0.500000 0.000000 0.500000 Li\n0.500000 0.500000 0.500000 Li\n0.519402 0.250000 0.781820 Li\n0.994043 0.250000 0.278977 Fe\n0.005958 0.750000 0.721023 Fe\n0.583443 0.750000 0.902385 P\n0.066272 0.250000 0.594642 P\n0.933728 0.750000 0.405358 P\n0.416558 0.250000 0.097615 P\n0.723071 0.955008 0.827351 O\n0.723071 0.544993 0.827351 O\n0.198650 0.462396 0.664720 O\n0.198650 0.037604 0.664720 O\n0.744224 0.250000 0.588793 O\n0.794413 0.750000 0.547239 O\n0.205588 0.250000 0.452761 O\n0.745053 0.250000 0.106345 O\n0.801351 0.962396 0.335280 O\n0.801351 0.537604 0.335280 O\n0.276930 0.455007 0.172649 O\n0.276930 0.044993 0.172649 O\n0.254948 0.750000 0.893655 O\n0.697860 0.750000 0.044438 O\n0.255776 0.750000 0.411207 O\n0.302141 0.250000 0.955562 O\n",
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"density_atomic": 0.10001640762799083,
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"formula_full": "Li6 Fe2 P4 O16",
"formula_reduced": "Li3Fe(PO4)2",
"formula_anonymous": "AB2C3D8",
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},
{
"id": "jvasp-48301",
"created_at": "2022-09-04T14:36:55.158638Z",
"updated_at": "2022-09-04T14:36:55.158660Z",
"structure_string": "Li2 Fe2 P2 O8\n1.0\n-2.833116 4.628459 0.000000\n2.833116 0.000000 5.567487\n2.833116 4.628459 0.000000\nLi Fe P O\n2 2 2 8\ndirect\n0.436844 0.250000 0.436844 Li\n0.186844 0.750000 0.186844 Li\n0.808166 0.250000 0.808166 Fe\n0.558166 0.750000 0.558166 Fe\n0.129527 0.250000 0.129527 P\n0.879527 0.750000 0.879528 P\n0.798754 0.090685 0.245573 O\n0.322270 0.103926 0.133866 O\n0.737793 0.603926 0.218344 O\n0.836259 0.590686 0.708070 O\n0.133866 0.396074 0.322270 O\n0.245573 0.409315 0.798755 O\n0.708069 0.909315 0.836259 O\n0.218343 0.896074 0.737794 O\n",
"nsites": 14,
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"elements": [
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],
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"density": 3.588217363993611,
"density_atomic": 0.09588221331717783,
"volume": 146.0124825622045,
"volume_molar": 6.280769447904579,
"formula_full": "Li2 Fe2 P2 O8",
"formula_reduced": "LiFePO4",
"formula_anonymous": "ABCD4",
"energy_above_hull": 2.442147857142857,
"spacegroup": 43
},
{
"id": "jvasp-48307",
"created_at": "2022-09-04T14:36:54.793863Z",
"updated_at": "2022-09-04T14:36:54.793888Z",
"structure_string": "Li2 Fe1 P4 O12\n1.0\n-5.137428 -0.176338 0.203737\n2.644428 6.774678 -0.350405\n-0.774804 -2.791878 -6.528800\nLi Fe P O\n2 1 4 12\ndirect\n0.942143 0.275908 0.437948 Li\n0.057856 0.724091 0.562051 Li\n0.000000 0.000000 0.000000 Fe\n0.550472 0.205758 0.788538 P\n0.438071 0.578106 0.769932 P\n0.561928 0.421893 0.230067 P\n0.449527 0.794241 0.211461 P\n0.300302 0.011987 0.806065 O\n0.590335 0.659175 0.269783 O\n0.749894 0.727459 0.792958 O\n0.247933 0.561716 0.614697 O\n0.752066 0.438283 0.385302 O\n0.699697 0.988012 0.193934 O\n0.409664 0.340824 0.730215 O\n0.307740 0.640832 0.986640 O\n0.692259 0.359167 0.013358 O\n0.774443 0.170464 0.654647 O\n0.250105 0.272540 0.207041 O\n0.225556 0.829535 0.345351 O\n",
"nsites": 19,
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"elements": [
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],
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"density_atomic": 0.08306740998710174,
"volume": 228.72989543011172,
"volume_molar": 7.2497032963169135,
"formula_full": "Li2 Fe1 P4 O12",
"formula_reduced": "Li2Fe(PO3)4",
"formula_anonymous": "AB2C4D12",
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},
{
"id": "jvasp-46718",
"created_at": "2022-09-04T14:38:00.652506Z",
"updated_at": "2022-09-04T14:38:00.652533Z",
"structure_string": "Li1 Fe2 P2 O8\n1.0\n2.397278 1.979262 -4.054612\n-2.397278 4.511628 -0.050636\n4.787206 2.525916 3.993778\nLi Fe P O\n1 2 2 8\ndirect\n0.501618 0.501618 -0.000000 Li\n0.991195 0.991194 -0.000000 Fe\n0.510356 0.510356 0.500000 Fe\n0.485063 0.013401 0.252222 P\n0.013401 0.485063 0.747779 P\n0.561130 0.706672 0.254610 O\n0.136498 0.574697 0.554997 O\n0.626606 0.121375 0.067880 O\n0.185804 0.085589 0.223899 O\n0.085589 0.185804 0.776102 O\n0.121376 0.626606 0.932121 O\n0.574696 0.136498 0.445004 O\n0.706672 0.561129 0.745390 O\n",
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"elements": [
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],
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"density_atomic": 0.0746715491635254,
"volume": 174.09575863400022,
"volume_molar": 8.064839724714883,
"formula_full": "Li1 Fe2 P2 O8",
"formula_reduced": "LiFe2(PO4)2",
"formula_anonymous": "AB2C2D8",
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}
]
}