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{
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"results": [
{
"id": "mp-778554",
"created_at": "2022-09-04T14:43:17.068711Z",
"structure_string": "Li4 Mn2 F8\n1.0\n3.238136 0.000000 0.000000\n0.000000 5.236917 0.000000\n0.000000 4.077275 9.729954\nLi Mn F\n4 2 8\ndirect\n0.536652 0.336572 0.925577 Li\n0.535730 0.653415 0.577280 Li\n0.464270 0.653415 0.077280 Li\n0.463348 0.336572 0.425577 Li\n0.974401 0.995092 0.251048 Mn\n0.025599 0.995092 0.751048 Mn\n0.036874 0.243461 0.864941 F\n0.475148 0.738608 0.378142 F\n0.036033 0.772856 0.625246 F\n0.524852 0.738608 0.878142 F\n0.473599 0.252954 0.123236 F\n0.963126 0.243461 0.364941 F\n0.526401 0.252954 0.623236 F\n0.963967 0.772856 0.125246 F\n",
"nsites": 14,
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"elements": [
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"F"
],
"chemical_system": "F-Li-Mn",
"density": 2.91478854220077,
"density_atomic": 0.08484895010354465,
"volume": 164.99909525003227,
"volume_molar": 7.097484120488154,
"formula_full": "Li4 Mn2 F8",
"formula_reduced": "Li2MnF4",
"formula_anonymous": "AB2C4",
"energy": -83.95074634,
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"updated_at": "2021-11-28T01:36:07.078000Z",
"spacegroup": 7
},
{
"id": "mp-1100676",
"created_at": "2022-09-04T14:44:10.522173Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n1.449651 10.534617 0.000000\n-1.449651 10.534617 0.000000\n0.000000 4.019897 9.419530\nLi Mn Co O\n9 2 5 16\ndirect\n0.622918 0.622918 0.814736 Li\n0.882713 0.882713 0.429247 Li\n0.115300 0.115300 0.080466 Li\n0.122890 0.122890 0.568154 Li\n0.381562 0.381562 0.188594 Li\n0.619856 0.619856 0.317781 Li\n0.876523 0.876523 0.932782 Li\n0.379664 0.379664 0.675007 Li\n0.497904 0.497904 0.251384 Li\n0.998184 0.998184 0.008256 Mn\n0.250473 0.250473 0.123842 Mn\n0.249035 0.249035 0.627880 Co\n0.747826 0.747826 0.871024 Co\n0.004448 0.004448 0.477882 Co\n0.499145 0.499145 0.745347 Co\n0.752083 0.752083 0.375841 Co\n0.555517 0.555517 0.026443 O\n0.807765 0.807765 0.658530 O\n0.062353 0.062353 0.291546 O\n0.053542 0.053542 0.792617 O\n0.306328 0.306328 0.405747 O\n0.557772 0.557772 0.535983 O\n0.806514 0.806514 0.146604 O\n0.303437 0.303437 0.920475 O\n0.692209 0.692209 0.592554 O\n0.941781 0.941781 0.199908 O\n0.189676 0.189676 0.844899 O\n0.201181 0.201181 0.332395 O\n0.443953 0.443953 0.969589 O\n0.693331 0.693331 0.102634 O\n0.941471 0.941471 0.721345 O\n0.442646 0.442646 0.470508 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.172985110507432,
"density_atomic": 0.11122656846531023,
"volume": 287.7010451867018,
"volume_molar": 5.4143005966044955,
"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
"formula_anonymous": "A2B5C9D16",
"energy": -208.2545807,
"energy_per_atom": -6.507955646875,
"energy_above_hull": null,
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"energy_uncorrected": -185.7365807,
"band_gap": 0.0104000000000001,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:36:34.094000Z",
"spacegroup": 8
},
{
"id": "mp-777846",
"created_at": "2022-09-04T14:42:04.886652Z",
"structure_string": "Li4 Mn2 F8\n1.0\n-3.239746 0.000000 0.000000\n-0.011114 5.221392 0.000000\n-0.029497 1.222975 -9.725598\nLi Mn F\n4 2 8\ndirect\n0.039657 0.261819 0.074339 Li\n0.039217 0.231260 0.422697 Li\n0.962353 0.731492 0.922321 Li\n0.961320 0.758453 0.572409 Li\n0.471853 0.245298 0.748091 Mn\n0.528455 0.746737 0.248191 Mn\n0.539911 0.107049 0.136676 F\n0.971997 0.114976 0.621052 F\n0.539177 0.402060 0.375648 F\n0.029569 0.616550 0.121726 F\n0.972274 0.375761 0.876268 F\n0.461286 0.606076 0.636343 F\n0.026351 0.876710 0.375721 F\n0.461872 0.901494 0.875913 F\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Li",
"Mn",
"F"
],
"chemical_system": "F-Li-Mn",
"density": 2.923311131988947,
"density_atomic": 0.08509704110061712,
"volume": 164.51805866489136,
"volume_molar": 7.076792191727953,
"formula_full": "Li4 Mn2 F8",
"formula_reduced": "Li2MnF4",
"formula_anonymous": "AB2C4",
"energy": -83.93187342,
"energy_per_atom": -5.9951338157142855,
"energy_above_hull": null,
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"energy_uncorrected": -76.89987342,
"band_gap": 1.9728000000000003,
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"is_magnetic": true,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:35:34.538000Z",
"spacegroup": 7
},
{
"id": "mp-8033",
"created_at": "2022-09-04T14:48:30.036219Z",
"structure_string": "Pu2 F6\n1.0\n2.070228 -3.585739 0.000000\n2.070228 3.585739 0.000000\n0.000000 0.000000 7.212300\nPu F\n2 6\ndirect\n0.666667 0.333333 0.750000 Pu\n0.333333 0.666667 0.250000 Pu\n0.666667 0.333333 0.422212 F\n0.666667 0.333333 0.077788 F\n0.000000 0.000000 0.250000 F\n0.000000 0.000000 0.750000 F\n0.333333 0.666667 0.922212 F\n0.333333 0.666667 0.577788 F\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Pu",
"F"
],
"chemical_system": "F-Pu",
"density": 9.335509927139823,
"density_atomic": 0.07471182673206464,
"volume": 107.0780939233357,
"volume_molar": 8.060491923985353,
"formula_full": "Pu2 F6",
"formula_reduced": "PuF3",
"formula_anonymous": "AB3",
"energy": -71.83707698,
"energy_per_atom": -8.9796346225,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -69.06507698,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 10.0005119,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:51.643000Z",
"spacegroup": 194
},
{
"id": "mp-1211093",
"created_at": "2022-09-04T14:39:09.417416Z",
"structure_string": "Li2 Ca2 Fe2 F12\n1.0\n-2.612988 -4.525828 0.000000\n-2.612988 4.525828 0.000000\n0.000000 0.000000 -9.928048\nLi Ca Fe F\n2 2 2 12\ndirect\n0.333333 0.666667 0.750000 Li\n0.666667 0.333333 0.250000 Li\n0.000000 0.000000 0.000000 Ca\n0.000000 0.000000 0.500000 Ca\n0.666667 0.333333 0.750000 Fe\n0.333333 0.666667 0.250000 Fe\n0.984417 0.345615 0.860476 F\n0.015583 0.654385 0.139524 F\n0.361198 0.015583 0.860476 F\n0.361198 0.345615 0.639524 F\n0.638802 0.984417 0.139524 F\n0.638802 0.654385 0.360476 F\n0.654385 0.638802 0.860476 F\n0.654385 0.015583 0.639524 F\n0.345615 0.361198 0.139524 F\n0.345615 0.984417 0.360476 F\n0.984417 0.638802 0.639524 F\n0.015583 0.361198 0.360476 F\n",
"nsites": 18,
"nelements": 4,
"elements": [
"Li",
"Ca",
"Fe",
"F"
],
"chemical_system": "Ca-F-Fe-Li",
"density": 3.0670301546737564,
"density_atomic": 0.0766554753323354,
"volume": 234.8168858383832,
"volume_molar": 7.8561129963533025,
"formula_full": "Li2 Ca2 Fe2 F12",
"formula_reduced": "LiCaFeF6",
"formula_anonymous": "ABCD6",
"energy": -107.42523902,
"energy_per_atom": -5.968068834444445,
"energy_above_hull": null,
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"energy_uncorrected": -97.36923902,
"band_gap": 4.1719,
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"is_magnetic": true,
"total_magnetization": 10.0005125,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:35.679000Z",
"spacegroup": 163
},
{
"id": "mp-1079326",
"created_at": "2022-09-04T14:40:57.736985Z",
"structure_string": "Gd2 Cl2 O4\n1.0\n3.652205 0.000000 0.000000\n0.000000 6.332875 0.000000\n0.000000 2.308067 6.095007\nGd Cl O\n2 2 4\ndirect\n0.250000 0.686629 0.157754 Gd\n0.750000 0.313371 0.842246 Gd\n0.750000 0.742461 0.468912 Cl\n0.250000 0.257539 0.531088 Cl\n0.750000 0.922186 0.943080 O\n0.250000 0.077814 0.056920 O\n0.750000 0.445559 0.129340 O\n0.250000 0.554441 0.870660 O\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Gd",
"Cl",
"O"
],
"chemical_system": "Cl-Gd-O",
"density": 5.293651822458985,
"density_atomic": 0.05674919634875249,
"volume": 140.9711593241948,
"volume_molar": 10.611852056883595,
"formula_full": "Gd2 Cl2 O4",
"formula_reduced": "GdClO2",
"formula_anonymous": "ABC2",
"energy": -69.85123794,
"energy_per_atom": -8.7314047425,
"energy_above_hull": null,
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"energy_uncorrected": -65.87523794,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 10.0005162,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:23.005000Z",
"spacegroup": 11
},
{
"id": "mp-542123",
"created_at": "2022-09-04T14:42:20.133356Z",
"structure_string": "Ba6 Na2 Ru4 O18\n1.0\n2.974802 -5.152507 0.000000\n2.974802 5.152507 0.000000\n0.000000 0.000000 14.723199\nBa Na Ru O\n6 2 4 18\ndirect\n0.666667 0.333333 0.092250 Ba\n0.333333 0.666667 0.592250 Ba\n0.333333 0.666667 0.907750 Ba\n0.666667 0.333333 0.407750 Ba\n0.000000 0.000000 0.250000 Ba\n0.000000 0.000000 0.750000 Ba\n0.000000 0.000000 0.000000 Na\n0.000000 0.000000 0.500000 Na\n0.333333 0.666667 0.155116 Ru\n0.666667 0.333333 0.655116 Ru\n0.666667 0.333333 0.844884 Ru\n0.333333 0.666667 0.344884 Ru\n0.177224 0.354449 0.090068 O\n0.822776 0.177224 0.590068 O\n0.354449 0.177224 0.590068 O\n0.645551 0.822776 0.090068 O\n0.177224 0.822776 0.090068 O\n0.822776 0.645551 0.909932 O\n0.822776 0.177224 0.909932 O\n0.822776 0.645551 0.590068 O\n0.354449 0.177224 0.909932 O\n0.645551 0.822776 0.409932 O\n0.177224 0.354449 0.409932 O\n0.177224 0.822776 0.409932 O\n0.034315 0.517158 0.250000 O\n0.517158 0.034315 0.750000 O\n0.517158 0.482842 0.750000 O\n0.482842 0.517158 0.250000 O\n0.482842 0.965685 0.250000 O\n0.965685 0.482842 0.750000 O\n",
"nsites": 30,
"nelements": 4,
"elements": [
"Ba",
"Na",
"Ru",
"O"
],
"chemical_system": "Ba-Na-O-Ru",
"density": 5.747511954457472,
"density_atomic": 0.066467970998698,
"volume": 451.345205055043,
"volume_molar": 9.060214520641775,
"formula_full": "Ba6 Na2 Ru4 O18",
"formula_reduced": "Ba3NaRu2O9",
"formula_anonymous": "AB2C3D9",
"energy": -208.00767835,
"energy_per_atom": -6.933589278333333,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:35:43.105000Z",
"spacegroup": 194
},
{
"id": "mp-1235689",
"created_at": "2022-09-04T14:42:44.760833Z",
"structure_string": "Sr4 Li1 Mn2 Cu3 S4 O4\n1.0\n-4.023986 4.312499 0.001175\n-4.037322 -4.325118 -0.006178\n-2.006352 2.163585 8.806597\nSr Li Mn Cu S O\n4 1 2 3 4 4\ndirect\n0.378705 0.040625 0.173107 Sr\n0.949705 0.462230 0.172198 Sr\n0.110963 0.487777 0.793465 Sr\n0.595560 0.011575 0.794469 Sr\n0.620797 0.747532 0.251988 Li\n0.523663 0.510834 0.969833 Mn\n0.006095 0.989289 0.970654 Mn\n0.504395 0.246795 0.497462 Cu\n0.485959 0.751032 0.523824 Cu\n0.994453 0.254611 0.499512 Cu\n0.171625 0.998058 0.662128 S\n0.667664 0.502600 0.661906 S\n0.324758 0.484660 0.368441 S\n0.809969 0.010989 0.365025 S\n0.250812 0.250183 0.999440 O\n0.724353 0.750576 0.049250 O\n0.759465 0.250636 0.982195 O\n0.256477 0.749996 0.986531 O\n",
"nsites": 18,
"nelements": 6,
"elements": [
"Sr",
"Li",
"Mn",
"Cu",
"S",
"O"
],
"chemical_system": "Cu-Li-Mn-O-S-Sr",
"density": 4.604891287656568,
"density_atomic": 0.058711803733607654,
"volume": 306.5823029670691,
"volume_molar": 10.257121016625867,
"formula_full": "Sr4 Li1 Mn2 Cu3 S4 O4",
"formula_reduced": "Sr4LiMn2Cu3(SO)4",
"formula_anonymous": "AB2C3D4E4F4",
"energy": -106.84874992,
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"energy_uncorrected": -98.75274992,
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"updated_at": "2021-11-28T01:36:09.426000Z",
"spacegroup": 5
},
{
"id": "mp-769637",
"created_at": "2022-09-04T14:39:30.287365Z",
"structure_string": "Li10 Ti12 Fe2 O32\n1.0\n8.436669 0.000000 0.000000\n0.000000 8.438451 0.000000\n0.000000 0.005260 8.438730\nLi Ti Fe O\n10 12 2 32\ndirect\n0.503632 0.248122 0.496925 Li\n0.375067 0.124622 0.874380 Li\n0.751365 0.003271 0.745777 Li\n0.251365 0.996729 0.254223 Li\n0.875067 0.875378 0.125620 Li\n0.003632 0.751878 0.503075 Li\n0.625043 0.624131 0.625098 Li\n0.247028 0.501605 0.750257 Li\n0.747028 0.498395 0.249743 Li\n0.125043 0.375869 0.374902 Li\n0.136198 0.136197 0.616368 Ti\n0.880905 0.120707 0.377987 Ti\n0.620771 0.122837 0.120152 Ti\n0.120771 0.877163 0.879848 Ti\n0.380905 0.879293 0.622013 Ti\n0.636198 0.863803 0.383632 Ti\n0.873170 0.636489 0.871862 Ti\n0.110276 0.634273 0.137450 Ti\n0.375644 0.615732 0.390859 Ti\n0.875644 0.384268 0.609141 Ti\n0.610276 0.365727 0.862550 Ti\n0.373170 0.363511 0.128138 Ti\n0.497714 0.746475 0.001855 Fe\n0.997714 0.253525 0.998145 Fe\n0.390722 0.142135 0.125524 O\n0.626594 0.140686 0.893339 O\n0.887788 0.137737 0.607524 O\n0.108028 0.124013 0.391576 O\n0.865528 0.131252 0.136915 O\n0.641632 0.108455 0.354683 O\n0.357876 0.109643 0.626432 O\n0.118782 0.112074 0.867532 O\n0.618782 0.887926 0.132468 O\n0.857876 0.890357 0.373568 O\n0.141632 0.891545 0.645317 O\n0.365528 0.868748 0.863085 O\n0.608028 0.875987 0.608424 O\n0.387788 0.862263 0.392476 O\n0.126594 0.859314 0.106661 O\n0.890722 0.857865 0.874476 O\n0.607806 0.643766 0.372555 O\n0.373889 0.641019 0.607778 O\n0.108720 0.641647 0.887216 O\n0.893087 0.623813 0.109463 O\n0.143403 0.624868 0.355198 O\n0.365464 0.615314 0.131040 O\n0.639185 0.613623 0.882258 O\n0.874728 0.606205 0.645079 O\n0.374728 0.393795 0.354921 O\n0.139185 0.386377 0.117742 O\n0.865464 0.384686 0.868960 O\n0.643403 0.375132 0.644802 O\n0.393087 0.376187 0.890537 O\n0.608720 0.358353 0.112784 O\n0.873889 0.358981 0.392222 O\n0.107806 0.356234 0.627445 O\n",
"nsites": 56,
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"elements": [
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"Ti",
"Fe",
"O"
],
"chemical_system": "Fe-Li-O-Ti",
"density": 3.503329790976219,
"density_atomic": 0.09321315156489907,
"volume": 600.7735932092196,
"volume_molar": 6.460612755708751,
"formula_full": "Li10 Ti12 Fe2 O32",
"formula_reduced": "Li5Ti6FeO16",
"formula_anonymous": "AB5C6D16",
"energy": -460.93683695,
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"updated_at": "2021-11-28T01:34:38.216000Z",
"spacegroup": 4
},
{
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"created_at": "2022-09-04T14:46:14.772022Z",
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},
{
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"created_at": "2022-09-04T14:40:55.048006Z",
"structure_string": "Rb2 Fe2 Se4 O14\n1.0\n14.080370 -2.760124 0.000000\n14.080370 2.760124 0.000000\n13.539313 0.000000 4.749959\nRb Fe Se O\n2 2 4 14\ndirect\n0.000000 0.000000 0.000000 Rb\n0.500000 0.500000 0.500000 Rb\n0.098838 0.098838 0.098838 Fe\n0.901162 0.901162 0.901162 Fe\n0.386183 0.386183 0.386183 Se\n0.228307 0.228307 0.228307 Se\n0.613817 0.613817 0.613817 Se\n0.771693 0.771693 0.771693 Se\n0.233822 0.233822 0.731333 O\n0.048774 0.528312 0.048774 O\n0.951226 0.471688 0.951226 O\n0.951226 0.951226 0.471688 O\n0.048774 0.048774 0.528312 O\n0.268667 0.766178 0.766178 O\n0.471688 0.951226 0.951226 O\n0.652876 0.652876 0.652876 O\n0.731333 0.233822 0.233822 O\n0.766178 0.268667 0.766178 O\n0.233822 0.731333 0.233822 O\n0.528312 0.048774 0.048774 O\n0.347124 0.347124 0.347124 O\n0.766178 0.766178 0.268667 O\n",
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"formula_full": "Rb2 Fe2 Se4 O14",
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},
{
"id": "mp-1177763",
"created_at": "2022-09-04T14:43:05.199331Z",
"structure_string": "Li6 V10 P14 O58\n1.0\n6.360285 -0.016474 -0.013337\n3.127583 9.935122 -0.060801\n1.796731 -0.195028 19.188152\nLi V P O\n6 10 14 58\ndirect\n0.313696 0.094653 0.496382 Li\n0.347413 0.387150 0.751291 Li\n0.181490 0.669271 0.845137 Li\n0.896850 0.884229 0.070231 Li\n0.861188 0.327455 0.136734 Li\n0.656492 0.605394 0.248001 Li\n0.078492 0.042985 0.652683 V\n0.329333 0.312245 0.017090 V\n0.404267 0.141016 0.164055 V\n0.087201 0.753494 0.199840 V\n0.209207 0.364334 0.393305 V\n0.798070 0.641115 0.603336 V\n0.914452 0.245113 0.805850 V\n0.605084 0.859604 0.831349 V\n0.657420 0.692624 0.983453 V\n0.924799 0.960382 0.350138 V\n0.143518 0.433961 0.227233 P\n0.044298 0.683486 0.452638 P\n0.172988 0.643517 0.026937 P\n0.387935 0.046097 0.337167 P\n0.258801 0.722018 0.575600 P\n0.424738 0.202221 0.848807 P\n0.084553 0.918669 0.806580 P\n0.917158 0.081665 0.192636 P\n0.575607 0.795682 0.153325 P\n0.751532 0.281823 0.421298 P\n0.619355 0.954905 0.659918 P\n0.822079 0.362746 0.975170 P\n0.963442 0.317943 0.544558 P\n0.865389 0.563653 0.769587 P\n0.012303 0.300972 0.022124 O\n0.085936 0.155820 0.165562 O\n0.005330 0.061106 0.836992 O\n0.066674 0.173074 0.568671 O\n0.179504 0.495607 0.040818 O\n0.143152 0.345023 0.490223 O\n0.386862 0.102199 0.262609 O\n0.301249 0.334583 0.172703 O\n0.410494 0.166547 0.066549 O\n0.154065 0.718404 0.096738 O\n0.012700 0.818167 0.283666 O\n0.316948 0.158380 0.394143 O\n0.128443 0.568449 0.399438 O\n0.205199 0.565598 0.220528 O\n0.227762 0.377215 0.299240 O\n0.218816 0.257885 0.807252 O\n0.103628 0.651766 0.613628 O\n0.108452 0.551470 0.776057 O\n0.388265 0.045793 0.646181 O\n0.250149 0.693818 0.492498 O\n0.493083 0.050918 0.858459 O\n0.377686 0.274178 0.920948 O\n0.113361 0.913321 0.726700 O\n0.194164 0.875747 0.585104 O\n0.609366 0.355598 0.018773 O\n0.698452 0.169390 0.164580 O\n0.226555 0.959867 0.350423 O\n0.513786 0.354512 0.406782 O\n0.399954 0.758091 0.202953 O\n0.596800 0.253176 0.802677 O\n0.496489 0.643615 0.588428 O\n0.775938 0.041124 0.645702 O\n0.306565 0.834077 0.833677 O\n0.376446 0.648877 0.978486 O\n0.821494 0.127529 0.413529 O\n0.885857 0.084377 0.272456 O\n0.601195 0.726863 0.081288 O\n0.538735 0.946791 0.139970 O\n0.755265 0.313640 0.503723 O\n0.621080 0.954786 0.349349 O\n0.901528 0.446002 0.220520 O\n0.905247 0.352194 0.382564 O\n0.788158 0.733051 0.190555 O\n0.783282 0.616960 0.697365 O\n0.812478 0.428821 0.777397 O\n0.887174 0.427878 0.598991 O\n0.688758 0.833652 0.609950 O\n0.988681 0.176371 0.715191 O\n0.855414 0.291693 0.904384 O\n0.589577 0.831191 0.931862 O\n0.703498 0.663370 0.822986 O\n0.616349 0.902021 0.736944 O\n0.870611 0.650992 0.506099 O\n0.813674 0.511947 0.961070 O\n0.949240 0.823685 0.423102 O\n0.984640 0.940626 0.158841 O\n0.924479 0.838233 0.834232 O\n0.962329 0.721039 0.991513 O\n",
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"formula_full": "Li6 V10 P14 O58",
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}
]
}