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{
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"results": [
{
"id": "mp-1225221",
"created_at": "2022-09-04T14:39:31.000363Z",
"structure_string": "Eu1 Si3 Ni1\n1.0\n-2.062651 2.062651 4.919370\n2.062651 -2.062651 4.919370\n2.062651 2.062651 -4.919370\nEu Si Ni\n1 3 1\ndirect\n0.000000 0.000000 0.000000 Eu\n0.624353 0.624353 0.000000 Si\n0.375647 0.375647 0.000000 Si\n0.750000 0.250000 0.500000 Si\n0.250000 0.750000 0.500000 Ni\n",
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"formula_full": "Eu1 Si3 Ni1",
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{
"id": "mp-1094245",
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"structure_string": "Mg1 Sn5\n1.0\n1.660085 -2.875352 0.000000\n1.660085 2.875352 0.000000\n0.000000 0.000000 16.889084\nMg Sn\n1 5\ndirect\n0.000000 0.000000 0.000000 Mg\n0.666667 0.333333 0.843885 Sn\n0.000000 0.000000 0.669691 Sn\n0.666667 0.333333 0.500000 Sn\n0.000000 0.000000 0.330309 Sn\n0.666667 0.333333 0.156115 Sn\n",
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"elements": [
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"updated_at": "2021-11-28T01:34:44.205000Z",
"spacegroup": 187
},
{
"id": "mp-1029569",
"created_at": "2022-09-04T14:39:31.050994Z",
"structure_string": "Na12 Ir4 N8\n1.0\n7.031278 0.000000 0.000000\n0.000000 7.731346 0.000000\n0.000000 7.292641 8.307431\nNa Ir N\n12 4 8\ndirect\n0.010236 0.857611 0.945300 Na\n0.510236 0.142389 0.554700 Na\n0.989764 0.142389 0.054700 Na\n0.489764 0.857611 0.445300 Na\n0.481749 0.805458 0.958393 Na\n0.981749 0.194542 0.541607 Na\n0.518251 0.194542 0.041607 Na\n0.018251 0.805458 0.458393 Na\n0.270064 0.335369 0.758540 Na\n0.770064 0.664631 0.741460 Na\n0.729936 0.664631 0.241460 Na\n0.229936 0.335369 0.258540 Na\n0.202038 0.738073 0.751818 Ir\n0.702038 0.261927 0.748182 Ir\n0.797962 0.261927 0.248182 Ir\n0.297962 0.738073 0.251818 Ir\n0.751593 0.039154 0.958979 N\n0.251593 0.960846 0.541021 N\n0.248407 0.960846 0.041021 N\n0.748407 0.039154 0.458979 N\n0.565775 0.459569 0.548634 N\n0.065775 0.540431 0.951366 N\n0.434225 0.540431 0.451366 N\n0.934225 0.459569 0.048634 N\n",
"nsites": 24,
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"elements": [
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"Ir",
"N"
],
"chemical_system": "Ir-N-Na",
"density": 4.253542896762987,
"density_atomic": 0.053144107758287415,
"volume": 451.6022756305921,
"volume_molar": 11.331718630765598,
"formula_full": "Na12 Ir4 N8",
"formula_reduced": "Na3IrN2",
"formula_anonymous": "AB2C3",
"energy": -120.94209196,
"energy_per_atom": -5.039253831666667,
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"updated_at": "2021-11-28T01:34:26.171000Z",
"spacegroup": 14
},
{
"id": "mp-757117",
"created_at": "2022-09-04T14:39:31.058815Z",
"structure_string": "Li4 Fe4 Si4 O16\n1.0\n10.172598 0.000000 0.000000\n0.000000 5.204894 0.000000\n0.000000 5.023758 6.833947\nLi Fe Si O\n4 4 4 16\ndirect\n0.359869 0.286410 0.018682 Li\n0.859869 0.713590 0.481318 Li\n0.140131 0.286410 0.518682 Li\n0.640131 0.713590 0.981318 Li\n0.089611 0.503827 0.797647 Fe\n0.589611 0.496173 0.702353 Fe\n0.410389 0.503827 0.297647 Fe\n0.910389 0.496173 0.202353 Fe\n0.313729 0.797972 0.509795 Si\n0.813729 0.202028 0.990205 Si\n0.186271 0.797972 0.009795 Si\n0.686271 0.202028 0.490205 Si\n0.877280 0.153947 0.184089 O\n0.694407 0.854772 0.526846 O\n0.663656 0.357805 0.948677 O\n0.407819 0.559838 0.703645 O\n0.907819 0.440162 0.796355 O\n0.163656 0.642195 0.551323 O\n0.194407 0.145228 0.973154 O\n0.377280 0.846053 0.315911 O\n0.622720 0.153947 0.684089 O\n0.805593 0.854772 0.026846 O\n0.836344 0.357805 0.448677 O\n0.092181 0.559838 0.203645 O\n0.592181 0.440162 0.296355 O\n0.336344 0.642195 0.051323 O\n0.305593 0.145228 0.473154 O\n0.122720 0.846053 0.815911 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"Fe",
"Si",
"O"
],
"chemical_system": "Fe-Li-O-Si",
"density": 2.8428797186046375,
"density_atomic": 0.0773824816220401,
"volume": 361.8390030027808,
"volume_molar": 7.782305030502888,
"formula_full": "Li4 Fe4 Si4 O16",
"formula_reduced": "LiFeSiO4",
"formula_anonymous": "ABCD4",
"energy": -211.80249086,
"energy_per_atom": -7.564374673571429,
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"spacegroup": 14
},
{
"id": "mp-996956",
"created_at": "2022-09-04T14:39:31.081087Z",
"structure_string": "Cu2 H2 O4\n1.0\n2.788733 0.000000 0.000000\n0.000000 4.411048 0.000000\n0.000000 0.000000 5.967421\nCu H O\n2 2 4\ndirect\n0.500000 0.786368 0.764038 Cu\n0.000000 0.286368 0.235962 Cu\n0.000000 0.326340 0.743557 H\n0.500000 0.826340 0.256443 H\n0.500000 0.039301 0.340733 O\n0.000000 0.539301 0.659267 O\n0.500000 0.534381 0.144944 O\n0.000000 0.034381 0.855056 O\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Cu",
"H",
"O"
],
"chemical_system": "Cu-H-O",
"density": 4.368258172555339,
"density_atomic": 0.10898195369800795,
"volume": 73.40664879405837,
"volume_molar": 5.525814646971297,
"formula_full": "Cu2 H2 O4",
"formula_reduced": "CuHO2",
"formula_anonymous": "ABC2",
"energy": -42.70926391,
"energy_per_atom": -5.33865798875,
"energy_above_hull": null,
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"energy_uncorrected": -39.96126391,
"band_gap": 0.0,
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"is_magnetic": false,
"total_magnetization": 1.4e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:31.422000Z",
"spacegroup": 31
},
{
"id": "mp-1101771",
"created_at": "2022-09-04T14:39:31.096182Z",
"structure_string": "Sb4 Os4 Se4\n1.0\n0.000000 -6.375814 0.000000\n-5.933896 0.000000 2.538867\n-0.028269 0.000000 -6.498221\nSb Os Se\n4 4 4\ndirect\n0.135384 0.856035 0.120647 Sb\n0.635384 0.143965 0.379353 Sb\n0.864616 0.143965 0.879353 Sb\n0.364616 0.856035 0.620647 Sb\n0.504596 0.713176 0.199824 Os\n0.004596 0.286824 0.300176 Os\n0.495404 0.286824 0.800176 Os\n0.995404 0.713176 0.699824 Os\n0.865504 0.650471 0.317786 Se\n0.365504 0.349529 0.182214 Se\n0.134496 0.349529 0.682214 Se\n0.634496 0.650471 0.817786 Se\n",
"nsites": 12,
"nelements": 3,
"elements": [
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"Os",
"Se"
],
"chemical_system": "Os-Sb-Se",
"density": 10.542719681196585,
"density_atomic": 0.04871958710985716,
"volume": 246.30750611538141,
"volume_molar": 12.360820600594897,
"formula_full": "Sb4 Os4 Se4",
"formula_reduced": "SbOsSe",
"formula_anonymous": "ABC",
"energy": -79.43586554000001,
"energy_per_atom": -6.619655461666667,
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"updated_at": "2021-11-28T01:34:31.700000Z",
"spacegroup": 14
},
{
"id": "mp-780778",
"created_at": "2022-09-04T14:39:30.995929Z",
"structure_string": "Li4 Mn14 P16 O56\n1.0\n4.403753 -5.012277 0.000000\n4.403753 5.012277 0.000000\n0.000000 0.000000 24.491210\nLi Mn P O\n4 14 16 56\ndirect\n0.662863 0.033374 0.201454 Li\n0.966626 0.337137 0.298546 Li\n0.033374 0.662863 0.798546 Li\n0.337137 0.966626 0.701454 Li\n0.330084 0.032425 0.366263 Mn\n0.072395 0.072395 0.500000 Mn\n0.718013 0.281987 0.750000 Mn\n0.576183 0.295254 0.118556 Mn\n0.305154 0.305154 0.000000 Mn\n0.032425 0.330084 0.633737 Mn\n0.704746 0.423817 0.381444 Mn\n0.295254 0.576183 0.881444 Mn\n0.967575 0.669916 0.133737 Mn\n0.694846 0.694846 0.500000 Mn\n0.423817 0.704746 0.618556 Mn\n0.281987 0.718013 0.250000 Mn\n0.927605 0.927605 0.000000 Mn\n0.669916 0.967575 0.866263 Mn\n0.179697 0.074635 0.876416 P\n0.594227 0.188045 0.497415 P\n0.519892 0.239326 0.620874 P\n0.074635 0.179697 0.123584 P\n0.296337 0.212116 0.232872 P\n0.212116 0.296337 0.767128 P\n0.811955 0.405773 0.002585 P\n0.760674 0.480108 0.879126 P\n0.239326 0.519892 0.379126 P\n0.188045 0.594227 0.502585 P\n0.787884 0.703663 0.267128 P\n0.703663 0.787884 0.732872 P\n0.925365 0.820303 0.623584 P\n0.480108 0.760674 0.120874 P\n0.405773 0.811955 0.997415 P\n0.820303 0.925365 0.376416 P\n0.742444 0.029245 0.496937 O\n0.426677 0.021984 0.628504 O\n0.671673 0.083648 0.368822 O\n0.283496 0.039817 0.275198 O\n0.025948 0.010761 0.400772 O\n0.010761 0.025948 0.599228 O\n0.384057 0.100030 0.478199 O\n0.136634 0.120944 0.185495 O\n0.120944 0.136634 0.814505 O\n0.970755 0.257556 0.003063 O\n0.395598 0.209109 0.743767 O\n0.701649 0.287424 0.844943 O\n0.712576 0.298351 0.655057 O\n0.503886 0.255533 0.206673 O\n0.916352 0.328327 0.131178 O\n0.592317 0.273618 0.558972 O\n0.615112 0.320814 0.032060 O\n0.280118 0.263261 0.906327 O\n0.263261 0.280118 0.093673 O\n0.679186 0.384888 0.467940 O\n0.039817 0.283496 0.724802 O\n0.726382 0.407683 0.941028 O\n0.383593 0.360226 0.370193 O\n0.360226 0.383593 0.629807 O\n0.100030 0.384057 0.521801 O\n0.209109 0.395598 0.256233 O\n0.744467 0.496114 0.293327 O\n0.021984 0.426677 0.371496 O\n0.978016 0.573323 0.871496 O\n0.255533 0.503886 0.793327 O\n0.790891 0.604402 0.756233 O\n0.899970 0.615943 0.021801 O\n0.639774 0.616407 0.129807 O\n0.616407 0.639774 0.870193 O\n0.273618 0.592317 0.441028 O\n0.960183 0.716504 0.224802 O\n0.320814 0.615112 0.967940 O\n0.736739 0.719882 0.593673 O\n0.719882 0.736739 0.406327 O\n0.384888 0.679186 0.532060 O\n0.407683 0.726382 0.058972 O\n0.083648 0.671673 0.631178 O\n0.496114 0.744467 0.706673 O\n0.287424 0.701649 0.155057 O\n0.298351 0.712576 0.344943 O\n0.604402 0.790891 0.243767 O\n0.029245 0.742444 0.503063 O\n0.879056 0.863366 0.314505 O\n0.863366 0.879056 0.685495 O\n0.615943 0.899970 0.978199 O\n0.989239 0.974052 0.099228 O\n0.974052 0.989239 0.900772 O\n0.716504 0.960183 0.775198 O\n0.328327 0.916352 0.868822 O\n0.573323 0.978016 0.128504 O\n0.257556 0.970755 0.996937 O\n",
"nsites": 90,
"nelements": 4,
"elements": [
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"O"
],
"chemical_system": "Li-Mn-O-P",
"density": 3.3611363226438855,
"density_atomic": 0.0832423353131648,
"volume": 1081.1806235542563,
"volume_molar": 7.234468780031448,
"formula_full": "Li4 Mn14 P16 O56",
"formula_reduced": "Li2Mn7(P2O7)4",
"formula_anonymous": "A2B7C8D28",
"energy": -732.8194151499999,
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"updated_at": "2021-11-28T01:34:37.761000Z",
"spacegroup": 20
},
{
"id": "mp-757575",
"created_at": "2022-09-04T14:39:30.996707Z",
"structure_string": "Li2 V2 P8 O24\n1.0\n5.834059 8.652803 0.000000\n-5.834059 8.652803 0.000000\n0.000000 1.301068 4.901103\nLi V P O\n2 2 8 24\ndirect\n0.500000 0.000000 0.000000 Li\n0.000000 0.500000 0.000000 Li\n0.353266 0.353266 0.680227 V\n0.646734 0.646734 0.319773 V\n0.408853 0.763126 0.846721 P\n0.763126 0.408853 0.846721 P\n0.931588 0.693545 0.438133 P\n0.693545 0.931588 0.438133 P\n0.068412 0.306455 0.561867 P\n0.306455 0.068412 0.561867 P\n0.236874 0.591147 0.153279 P\n0.591147 0.236874 0.153279 P\n0.727327 0.272673 0.000000 O\n0.272673 0.727327 0.000000 O\n0.659619 0.953685 0.726267 O\n0.953685 0.659619 0.726267 O\n0.257726 0.494063 0.955017 O\n0.494063 0.257726 0.955017 O\n0.466106 0.690683 0.599080 O\n0.690683 0.466106 0.599080 O\n0.332798 0.927550 0.776547 O\n0.927550 0.332798 0.776547 O\n0.860418 0.860418 0.351229 O\n0.150158 0.378707 0.657067 O\n0.378707 0.150158 0.657067 O\n0.621293 0.849842 0.342933 O\n0.849842 0.621293 0.342933 O\n0.139582 0.139582 0.648771 O\n0.667202 0.072450 0.223453 O\n0.072450 0.667202 0.223453 O\n0.309317 0.533894 0.400920 O\n0.533894 0.309317 0.400920 O\n0.505937 0.742274 0.044983 O\n0.742274 0.505937 0.044983 O\n0.046315 0.340381 0.273733 O\n0.340381 0.046315 0.273733 O\n",
"nsites": 36,
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"elements": [
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"V",
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],
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"density": 2.508606133400889,
"density_atomic": 0.07275302280941873,
"volume": 494.8248005351522,
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"formula_full": "Li2 V2 P8 O24",
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"energy": -277.52600764,
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"spacegroup": 12
},
{
"id": "mp-1234341",
"created_at": "2022-09-04T14:39:31.001659Z",
"structure_string": "Mg1 Ta4 Mn4 Nb4 O24\n1.0\n-0.001272 -0.000011 -5.183012\n-0.000015 -5.947019 -0.000012\n-14.664844 -0.000037 -0.003542\nMg Ta Mn Nb O\n1 4 4 4 24\ndirect\n0.749999 0.427421 -0.000001 Mg\n0.260370 0.676715 0.157862 Ta\n0.766465 0.815048 0.340804 Ta\n0.733533 0.815044 0.659194 Ta\n0.239630 0.676715 0.842138 Ta\n0.250000 0.172855 -0.000000 Mn\n0.749999 0.316373 0.500001 Mn\n0.750001 0.894044 -0.000000 Mn\n0.249999 0.656343 0.500000 Mn\n0.735695 0.329965 0.813707 Nb\n0.238345 0.159978 0.659832 Nb\n0.261656 0.159978 0.340169 Nb\n0.764306 0.329965 0.186291 Nb\n0.904441 0.107130 0.740563 O\n0.385990 0.375940 0.758610 O\n0.114012 0.375941 0.241390 O\n0.595563 0.107130 0.259437 O\n0.088088 0.858981 0.254526 O\n0.596062 0.621178 0.242796 O\n0.903935 0.621177 0.757204 O\n0.411911 0.858983 0.745474 O\n0.602265 0.173337 0.920192 O\n0.096191 0.361789 0.580259 O\n0.403808 0.361791 0.419741 O\n0.897735 0.173334 0.079809 O\n0.405232 0.893386 0.083144 O\n0.903014 0.600745 0.417334 O\n0.596987 0.600743 0.582666 O\n0.094770 0.893386 0.916855 O\n0.045770 0.415404 0.904322 O\n0.570376 0.079361 0.597672 O\n0.929623 0.079361 0.402328 O\n0.454231 0.415403 0.095679 O\n0.944498 0.624106 0.091520 O\n0.440019 0.876548 0.400664 O\n0.059981 0.876548 0.599336 O\n0.555501 0.624106 0.908479 O\n",
"nsites": 37,
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"elements": [
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],
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{
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{
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"structure_string": "Li4 Mn7 O9 F7\n1.0\n2.930048 5.327707 0.000000\n-2.930048 5.327707 0.000000\n0.000000 3.906675 10.123269\nLi Mn O F\n4 7 9 7\ndirect\n0.007604 0.007604 0.010772 Li\n0.608749 0.608749 0.124480 Li\n0.123571 0.123571 0.612974 Li\n0.512386 0.512386 0.508020 Li\n0.289935 0.289935 0.073608 Mn\n0.580423 0.059838 0.306822 Mn\n0.059838 0.580423 0.306822 Mn\n0.554828 0.063283 0.804378 Mn\n0.566241 0.566241 0.804813 Mn\n0.808943 0.808943 0.565891 Mn\n0.063283 0.554828 0.804378 Mn\n0.437001 0.437001 0.716586 O\n0.723482 0.723482 0.433894 O\n0.408369 0.408369 0.195714 O\n0.213254 0.213254 0.919971 O\n0.918038 0.918038 0.203638 O\n0.472797 0.914259 0.673702 O\n0.914259 0.472797 0.673702 O\n0.909161 0.909161 0.688999 O\n0.687776 0.687776 0.902099 O\n0.691177 0.164188 0.459272 F\n0.921974 0.447449 0.189992 F\n0.212236 0.212236 0.422030 F\n0.188845 0.689655 0.935718 F\n0.164188 0.691177 0.459272 F\n0.689655 0.188845 0.935718 F\n0.447449 0.921974 0.189992 F\n",
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"formula_full": "Li4 Mn7 O9 F7",
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{
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"structure_string": "Li6 Fe8 P6 H24 O38\n1.0\n9.215816 -5.418078 0.000000\n9.215816 5.418078 0.000000\n6.030469 0.000000 8.827246\nLi Fe P H O\n6 8 6 24 38\ndirect\n0.677773 0.063920 0.940828 Li\n0.563920 0.177773 0.440828 Li\n0.940828 0.677773 0.063920 Li\n0.440828 0.563920 0.177773 Li\n0.177773 0.440828 0.563920 Li\n0.063920 0.940828 0.677773 Li\n0.978000 0.007758 0.305992 Fe\n0.805992 0.507758 0.478000 Fe\n0.507758 0.478000 0.805992 Fe\n0.002857 0.002857 0.002857 Fe\n0.502857 0.502857 0.502857 Fe\n0.007758 0.305992 0.978000 Fe\n0.478000 0.805992 0.507758 Fe\n0.305992 0.978000 0.007758 Fe\n0.838019 0.301666 0.806614 P\n0.801666 0.338019 0.306614 P\n0.338019 0.306614 0.801666 P\n0.806614 0.838019 0.301666 P\n0.301666 0.806614 0.838019 P\n0.306614 0.801666 0.338019 P\n0.757450 0.002074 0.690781 H\n0.807773 0.140864 0.629060 H\n0.456338 0.032196 0.220177 H\n0.640864 0.307773 0.129060 H\n0.956338 0.720177 0.532196 H\n0.502074 0.257450 0.190781 H\n0.307773 0.129060 0.640864 H\n0.896466 0.596227 0.675012 H\n0.396466 0.175012 0.096227 H\n0.720177 0.532196 0.956338 H\n0.257450 0.190781 0.502074 H\n0.175012 0.096227 0.396466 H\n0.596227 0.675012 0.896466 H\n0.690781 0.757450 0.002074 H\n0.032196 0.220177 0.456338 H\n0.675012 0.896466 0.596227 H\n0.096227 0.396466 0.175012 H\n0.629060 0.807773 0.140864 H\n0.220177 0.456338 0.032196 H\n0.190781 0.502074 0.257450 H\n0.532196 0.956338 0.720177 H\n0.140864 0.629060 0.807773 H\n0.129060 0.640864 0.307773 H\n0.002074 0.690781 0.757450 H\n0.960329 0.145013 0.807507 O\n0.816265 0.039407 0.706077 O\n0.788375 0.182898 0.345326 O\n0.923394 0.381632 0.150827 O\n0.853775 0.321942 0.429766 O\n0.821942 0.353775 0.929766 O\n0.881632 0.423394 0.650827 O\n0.682898 0.288375 0.845326 O\n0.470355 0.131337 0.148310 O\n0.970355 0.648310 0.631337 O\n0.381632 0.150827 0.923394 O\n0.539407 0.316265 0.206077 O\n0.845326 0.682898 0.288375 O\n0.645013 0.460329 0.307507 O\n0.460329 0.307507 0.645013 O\n0.929766 0.821942 0.353775 O\n0.316265 0.206077 0.539407 O\n0.648310 0.631337 0.970355 O\n0.079476 0.079476 0.079476 O\n0.579476 0.579476 0.579476 O\n0.131337 0.148310 0.470355 O\n0.706077 0.816265 0.039407 O\n0.321942 0.429766 0.853775 O\n0.807507 0.960329 0.145013 O\n0.182898 0.345326 0.788375 O\n0.423394 0.650827 0.881632 O\n0.650827 0.881632 0.423394 O\n0.148310 0.470355 0.131337 O\n0.631337 0.970355 0.648310 O\n0.307507 0.645013 0.460329 O\n0.206077 0.539407 0.316265 O\n0.429766 0.853775 0.321942 O\n0.345326 0.788375 0.182898 O\n0.288375 0.845326 0.682898 O\n0.353775 0.929766 0.821942 O\n0.039407 0.706077 0.816265 O\n0.145013 0.807507 0.960329 O\n0.150827 0.923394 0.381632 O\n",
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"formula_full": "Li6 Fe8 P6 H24 O38",
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}
]
}