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{
"id": "mp-26439",
"created_at": "2022-09-04T14:47:58.245378Z",
"structure_string": "Li6 Mo4 P6 O24\n1.0\n4.457066 7.514961 0.000000\n-4.457066 7.514961 0.000000\n0.000000 4.655019 7.422411\nLi Mo P O\n6 4 6 24\ndirect\n0.307042 0.061389 0.201536 Li\n0.061389 0.307042 0.701536 Li\n0.625847 0.368025 0.747518 Li\n0.368025 0.625847 0.247518 Li\n0.939204 0.696577 0.283066 Li\n0.696577 0.939204 0.783066 Li\n0.640989 0.149518 0.131824 Mo\n0.149518 0.640989 0.631824 Mo\n0.852299 0.361013 0.354795 Mo\n0.361013 0.852299 0.854795 Mo\n0.755974 0.525453 0.945697 P\n0.052141 0.949924 0.243179 P\n0.525453 0.755974 0.445697 P\n0.476361 0.245908 0.540454 P\n0.245908 0.476361 0.040454 P\n0.949924 0.052141 0.743179 P\n0.898713 0.980511 0.180162 O\n0.980511 0.898713 0.680162 O\n0.944757 0.518281 0.800825 O\n0.618386 0.724454 0.900628 O\n0.102394 0.021309 0.807536 O\n0.021309 0.102394 0.307536 O\n0.057071 0.483618 0.184674 O\n0.384049 0.277453 0.084898 O\n0.300524 0.614254 0.054686 O\n0.756266 0.070824 0.890226 O\n0.250193 0.525336 0.847800 O\n0.483618 0.057071 0.684674 O\n0.277453 0.384049 0.584898 O\n0.614254 0.300524 0.554686 O\n0.475742 0.753464 0.637707 O\n0.932563 0.244794 0.595217 O\n0.070824 0.756266 0.390226 O\n0.525336 0.250193 0.347800 O\n0.387683 0.700695 0.432026 O\n0.724454 0.618386 0.400628 O\n0.518281 0.944757 0.300825 O\n0.753464 0.475742 0.137707 O\n0.244794 0.932563 0.095217 O\n0.700695 0.387683 0.932026 O\n",
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],
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"formula_full": "Li6 Mo4 P6 O24",
"formula_reduced": "Li3Mo2(PO4)3",
"formula_anonymous": "A2B3C3D12",
"energy": -307.82539204,
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"updated_at": "2021-11-28T01:38:23.812000Z",
"spacegroup": 9
},
{
"id": "mp-1521920",
"created_at": "2022-09-04T14:47:58.249553Z",
"structure_string": "Sr2 Cr1 Sn1 O6\n1.0\n0.000000 -4.001273 -4.001273\n4.001273 -0.000000 -4.001273\n4.001273 -4.001273 -0.000000\nSr Cr Sn O\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Sr\n0.750000 0.750000 0.750000 Sr\n-0.000000 -0.000000 0.000000 Cr\n0.500000 0.500000 0.500000 Sn\n0.756406 0.243594 0.243594 O\n0.243594 0.756406 0.756406 O\n0.756406 0.243594 0.756406 O\n0.243594 0.756406 0.243594 O\n0.756406 0.756406 0.243594 O\n0.243594 0.243594 0.756406 O\n",
"nsites": 10,
"nelements": 4,
"elements": [
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"Sn",
"O"
],
"chemical_system": "Cr-O-Sn-Sr",
"density": 5.7278326302836176,
"density_atomic": 0.07805045760751525,
"volume": 128.1222468968219,
"volume_molar": 7.715702053001348,
"formula_full": "Sr2 Cr1 Sn1 O6",
"formula_reduced": "Sr2CrSnO6",
"formula_anonymous": "ABC2D6",
"energy": -72.17492921,
"energy_per_atom": -7.217492921,
"energy_above_hull": null,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:38:18.359000Z",
"spacegroup": 225
},
{
"id": "mp-1519247",
"created_at": "2022-09-04T14:47:58.252856Z",
"structure_string": "Ba2 Ce1 Zr1 O6\n1.0\n0.000000 -4.368624 -4.368624\n4.368624 0.000000 -4.368624\n4.368624 -4.368624 0.000000\nBa Ce Zr O\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Ba\n0.750000 0.750000 0.750000 Ba\n0.000000 0.000000 -0.000000 Ce\n0.500000 0.500000 0.500000 Zr\n0.743145 0.256855 0.256855 O\n0.256855 0.743145 0.743145 O\n0.743145 0.256855 0.743145 O\n0.256855 0.743145 0.256855 O\n0.743145 0.743145 0.256855 O\n0.256855 0.256855 0.743145 O\n",
"nsites": 10,
"nelements": 4,
"elements": [
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"O"
],
"chemical_system": "Ba-Ce-O-Zr",
"density": 5.994799540858031,
"density_atomic": 0.05997026975098998,
"volume": 166.7492916327081,
"volume_molar": 10.041877058424584,
"formula_full": "Ba2 Ce1 Zr1 O6",
"formula_reduced": "Ba2CeZrO6",
"formula_anonymous": "ABC2D6",
"energy": -83.91131402,
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"updated_at": "2021-11-28T01:38:28.898000Z",
"spacegroup": 225
},
{
"id": "mp-1196814",
"created_at": "2022-09-04T14:47:58.258972Z",
"structure_string": "Rb8 As4 H20 O24\n1.0\n6.793170 0.000000 -3.956887\n-6.677757 0.000000 -4.317196\n0.000000 13.823129 0.000000\nRb As H O\n8 4 20 24\ndirect\n0.494679 0.751925 0.763126 Rb\n0.005321 0.748075 0.263126 Rb\n0.505321 0.248075 0.236874 Rb\n0.994679 0.251925 0.736874 Rb\n0.006262 0.754408 0.583305 Rb\n0.493738 0.745592 0.083305 Rb\n0.993738 0.245592 0.416695 Rb\n0.506262 0.254408 0.916695 Rb\n0.495103 0.237996 0.639946 As\n0.004897 0.262004 0.139946 As\n0.504897 0.762004 0.360054 As\n0.995103 0.737996 0.860054 As\n0.715058 0.051448 0.589782 H\n0.784942 0.448552 0.089782 H\n0.284942 0.948552 0.410218 H\n0.215058 0.551448 0.910218 H\n0.792248 0.122850 0.964868 H\n0.707752 0.377150 0.464868 H\n0.207752 0.877150 0.035132 H\n0.292248 0.622850 0.535132 H\n0.711070 0.872731 0.536895 H\n0.788930 0.627269 0.036895 H\n0.288930 0.127269 0.463105 H\n0.211070 0.372731 0.963105 H\n0.787680 0.943064 0.911320 H\n0.712320 0.556936 0.411320 H\n0.212320 0.056936 0.088680 H\n0.287680 0.443064 0.588680 H\n0.718062 0.492437 0.734690 H\n0.781938 0.007563 0.234690 H\n0.281938 0.507563 0.265310 H\n0.218062 0.992437 0.765310 H\n0.582160 0.453142 0.707409 O\n0.917840 0.046858 0.207409 O\n0.417840 0.546858 0.292591 O\n0.082160 0.953142 0.792591 O\n0.682556 0.246760 0.573288 O\n0.817444 0.253240 0.073288 O\n0.317444 0.753240 0.426712 O\n0.182556 0.746760 0.926712 O\n0.419612 0.059088 0.723310 O\n0.080388 0.440912 0.223310 O\n0.580388 0.940912 0.276690 O\n0.919612 0.559088 0.776690 O\n0.308274 0.234024 0.574877 O\n0.191726 0.265976 0.074877 O\n0.691726 0.765976 0.425123 O\n0.808274 0.734024 0.925123 O\n0.753920 0.948274 0.597997 O\n0.746080 0.551726 0.097997 O\n0.246080 0.051726 0.402003 O\n0.253920 0.448274 0.902003 O\n0.746798 0.044592 0.904871 O\n0.753202 0.455408 0.404871 O\n0.253202 0.955408 0.095129 O\n0.246798 0.544592 0.595129 O\n",
"nsites": 56,
"nelements": 4,
"elements": [
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"H",
"O"
],
"chemical_system": "As-H-O-Rb",
"density": 2.989849165719994,
"density_atomic": 0.07266617587223294,
"volume": 770.6474068273986,
"volume_molar": 8.287405643292107,
"formula_full": "Rb8 As4 H20 O24",
"formula_reduced": "Rb2AsH5O6",
"formula_anonymous": "AB2C5D6",
"energy": -304.7080961,
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"energy_uncorrected": -288.2200961,
"band_gap": 3.973,
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"updated_at": "2021-11-28T01:38:28.821000Z",
"spacegroup": 14
},
{
"id": "mp-1199830",
"created_at": "2022-09-04T14:47:58.286458Z",
"structure_string": "K16 Cd16 B48 H192\n1.0\n-9.067356 -9.067356 9.067356\n-9.067356 9.067356 -9.067356\n9.067356 -9.067356 -9.067356\nK Cd B H\n16 16 48 192\ndirect\n0.128972 0.750000 0.378972 K\n0.371028 0.250000 0.121028 K\n0.750000 0.378972 0.128972 K\n0.250000 0.121028 0.371028 K\n0.378972 0.128972 0.750000 K\n0.121028 0.371028 0.250000 K\n0.871028 0.250000 0.621028 K\n0.628972 0.750000 0.878972 K\n0.250000 0.621028 0.871028 K\n0.750000 0.878972 0.628972 K\n0.621028 0.871028 0.250000 K\n0.878972 0.628972 0.750000 K\n0.000000 0.500000 0.500000 K\n0.500000 0.000000 0.500000 K\n0.500000 0.500000 0.000000 K\n0.000000 0.000000 0.000000 K\n0.877105 0.750000 0.127105 Cd\n0.622895 0.250000 0.372895 Cd\n0.750000 0.127105 0.877105 Cd\n0.250000 0.372895 0.622895 Cd\n0.127105 0.877105 0.750000 Cd\n0.372895 0.622895 0.250000 Cd\n0.122895 0.250000 0.872895 Cd\n0.377105 0.750000 0.627105 Cd\n0.250000 0.872895 0.122895 Cd\n0.750000 0.627105 0.377105 Cd\n0.872895 0.122895 0.250000 Cd\n0.627105 0.377105 0.750000 Cd\n0.000000 0.500000 0.000000 Cd\n0.000000 0.000000 0.500000 Cd\n0.500000 0.000000 0.000000 Cd\n0.500000 0.500000 0.500000 Cd\n0.611796 0.117675 0.934818 B\n0.317143 0.382325 0.494121 B\n0.888204 0.323022 0.005879 B\n0.182857 0.176978 0.565182 B\n0.117675 0.934818 0.611796 B\n0.382325 0.494121 0.317143 B\n0.323022 0.005879 0.888204 B\n0.176978 0.565182 0.182857 B\n0.934818 0.611796 0.117675 B\n0.494121 0.317143 0.382325 B\n0.005879 0.888204 0.323022 B\n0.565182 0.182857 0.176978 B\n0.388204 0.882325 0.065182 B\n0.682857 0.617675 0.505879 B\n0.111796 0.676978 0.994121 B\n0.817143 0.823022 0.434818 B\n0.882325 0.065182 0.388204 B\n0.617675 0.505879 0.682857 B\n0.676978 0.994121 0.111796 B\n0.823022 0.434818 0.817143 B\n0.065182 0.388204 0.882325 B\n0.505879 0.682857 0.617675 B\n0.994121 0.111796 0.676978 B\n0.434818 0.817143 0.823022 B\n0.266045 0.893774 0.294023 B\n0.900250 0.606226 0.372271 B\n0.233955 0.027979 0.127729 B\n0.599750 0.472021 0.205977 B\n0.893774 0.294023 0.266045 B\n0.606226 0.372271 0.900250 B\n0.027979 0.127729 0.233955 B\n0.472021 0.205977 0.599750 B\n0.294023 0.266045 0.893774 B\n0.372271 0.900250 0.606226 B\n0.127729 0.233955 0.027979 B\n0.205977 0.599750 0.472021 B\n0.733955 0.106226 0.705977 B\n0.099750 0.393774 0.627729 B\n0.766045 0.972021 0.872271 B\n0.400250 0.527979 0.794023 B\n0.106226 0.705977 0.733955 B\n0.393774 0.627729 0.099750 B\n0.972021 0.872271 0.766045 B\n0.527979 0.794023 0.400250 B\n0.705977 0.733955 0.106226 B\n0.627729 0.099750 0.393774 B\n0.872271 0.766045 0.972021 B\n0.794023 0.400250 0.527979 B\n0.549036 0.145375 0.938563 H\n0.293188 0.354625 0.403661 H\n0.950964 0.389526 0.096339 H\n0.206812 0.110474 0.561437 H\n0.145375 0.938563 0.549036 H\n0.354625 0.403661 0.293188 H\n0.389526 0.096339 0.950964 H\n0.110474 0.561437 0.206812 H\n0.938563 0.549036 0.145375 H\n0.403661 0.293188 0.354625 H\n0.096339 0.950964 0.389526 H\n0.561437 0.206812 0.110474 H\n0.450964 0.854625 0.061437 H\n0.706812 0.645375 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H\n0.514501 0.838150 0.818447 H\n0.609852 0.114922 0.853331 H\n0.238409 0.385078 0.494930 H\n0.890148 0.243479 0.005070 H\n0.261591 0.256521 0.646669 H\n0.114922 0.853331 0.609852 H\n0.385078 0.494930 0.238409 H\n0.243479 0.005070 0.890148 H\n0.256521 0.646669 0.261591 H\n0.853331 0.609852 0.114922 H\n0.494930 0.238409 0.385078 H\n0.005070 0.890148 0.243479 H\n0.646669 0.261591 0.256521 H\n0.390148 0.885078 0.146669 H\n0.761591 0.614922 0.505070 H\n0.109852 0.756521 0.994930 H\n0.738409 0.743479 0.353331 H\n0.885078 0.146669 0.390148 H\n0.614922 0.505070 0.761591 H\n0.756521 0.994930 0.109852 H\n0.743479 0.353331 0.738409 H\n0.146669 0.390148 0.885078 H\n0.505070 0.761591 0.614922 H\n0.994930 0.109852 0.756521 H\n0.353331 0.738409 0.743479 H\n0.584932 0.028306 0.918204 H\n0.389897 0.471694 0.556626 H\n0.915068 0.333272 0.943374 H\n0.110103 0.166728 0.581796 H\n0.028306 0.918204 0.584932 H\n0.471694 0.556626 0.389897 H\n0.333272 0.943374 0.915068 H\n0.166728 0.581796 0.110103 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"structure_string": "Sb12 Au4 Xe8 F72\n1.0\n8.294972 0.000000 0.000000\n0.000000 10.387908 0.000000\n-2.817871 0.000000 22.744459\nSb Au Xe F\n12 4 8 72\ndirect\n0.272675 0.151181 0.522161 Sb\n0.727325 0.651181 0.977839 Sb\n0.727325 0.848819 0.477839 Sb\n0.272675 0.348819 0.022161 Sb\n0.372070 0.155857 0.739081 Sb\n0.627930 0.655857 0.760919 Sb\n0.627930 0.844143 0.260919 Sb\n0.372070 0.344143 0.239081 Sb\n0.786015 0.451818 0.631292 Sb\n0.213985 0.951818 0.868708 Sb\n0.213985 0.548182 0.368708 Sb\n0.786015 0.048182 0.131292 Sb\n0.049289 0.815120 0.621322 Au\n0.950711 0.315120 0.878678 Au\n0.950711 0.184880 0.378678 Au\n0.049289 0.684880 0.121322 Au\n0.859419 0.988001 0.665902 Xe\n0.140581 0.488001 0.834098 Xe\n0.140581 0.011999 0.334098 Xe\n0.859419 0.511999 0.165902 Xe\n0.257263 0.643966 0.583000 Xe\n0.742737 0.143966 0.917000 Xe\n0.742737 0.356034 0.417000 Xe\n0.257263 0.856034 0.083000 Xe\n0.335768 0.008649 0.799746 F\n0.664232 0.508649 0.700254 F\n0.664232 0.991351 0.200254 F\n0.335768 0.491351 0.299746 F\n0.151905 0.780904 0.699549 F\n0.848095 0.280904 0.800451 F\n0.848095 0.219096 0.300451 F\n0.151905 0.719096 0.199549 F\n0.302517 0.029979 0.681133 F\n0.697483 0.529979 0.818867 F\n0.697483 0.970021 0.318867 F\n0.302517 0.470021 0.181133 F\n0.440883 0.256380 0.807083 F\n0.559117 0.756380 0.692917 F\n0.559117 0.743620 0.192917 F\n0.440883 0.243620 0.307083 F\n0.587481 0.089782 0.741761 F\n0.412519 0.589782 0.758239 F\n0.412519 0.910218 0.258239 F\n0.587481 0.410218 0.241761 F\n0.151801 0.198048 0.745665 F\n0.848199 0.698048 0.754335 F\n0.848199 0.801952 0.254335 F\n0.151801 0.301952 0.245665 F\n0.396797 0.290921 0.685746 F\n0.603203 0.790921 0.814254 F\n0.603203 0.709079 0.314254 F\n0.396797 0.209079 0.185746 F\n0.948419 0.851438 0.537856 F\n0.051581 0.351438 0.962144 F\n0.051581 0.148562 0.462144 F\n0.948419 0.648562 0.037856 F\n0.122135 0.144080 0.578510 F\n0.877865 0.644080 0.921490 F\n0.877865 0.855920 0.421490 F\n0.122135 0.355920 0.078510 F\n0.376711 0.155082 0.452836 F\n0.623289 0.655082 0.047164 F\n0.623289 0.844918 0.547164 F\n0.376711 0.344918 0.952836 F\n0.251505 0.333392 0.519690 F\n0.748495 0.833392 0.980310 F\n0.748495 0.666608 0.480310 F\n0.251505 0.166608 0.019690 F\n0.466178 0.148076 0.574810 F\n0.533822 0.648076 0.925190 F\n0.533822 0.851924 0.425190 F\n0.466178 0.351924 0.074810 F\n0.257532 0.968454 0.516426 F\n0.742468 0.468454 0.983574 F\n0.742468 0.031546 0.483574 F\n0.257532 0.531546 0.016426 F\n0.578253 0.458243 0.585441 F\n0.421747 0.958243 0.914559 F\n0.421747 0.541757 0.414559 F\n0.578253 0.041757 0.085441 F\n0.812386 0.632444 0.616418 F\n0.187614 0.132444 0.883582 F\n0.187614 0.367556 0.383582 F\n0.812386 0.867556 0.116418 F\n0.982359 0.460489 0.683384 F\n0.017641 0.960489 0.816616 F\n0.017641 0.539511 0.316616 F\n0.982359 0.039511 0.183384 F\n0.891681 0.403890 0.565609 F\n0.108319 0.903890 0.934391 F\n0.108319 0.596110 0.434391 F\n0.891681 0.096110 0.065609 F\n0.751708 0.280174 0.655148 F\n0.248292 0.780174 0.844852 F\n0.248292 0.719826 0.344852 F\n0.751708 0.219826 0.155148 F\n",
"nsites": 96,
"nelements": 4,
"elements": [
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"Au",
"Xe",
"F"
],
"chemical_system": "Au-F-Sb-Xe",
"density": 3.9544701652966174,
"density_atomic": 0.048983814619655834,
"volume": 1959.8310328709656,
"volume_molar": 12.294144110172024,
"formula_full": "Sb12 Au4 Xe8 F72",
"formula_reduced": "Sb3Au(XeF9)2",
"formula_anonymous": "AB2C3D18",
"energy": -409.45491962,
"energy_per_atom": -4.265155412708333,
"energy_above_hull": null,
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"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -376.19091962,
"band_gap": 1.3822,
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"total_magnetization": 0.1046821,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:26.117000Z",
"spacegroup": 14
},
{
"id": "mp-1275591",
"created_at": "2022-09-04T14:47:58.370905Z",
"structure_string": "Li4 Ti4 V6 O20\n1.0\n5.208776 -0.134158 0.245002\n1.962022 6.558777 7.110207\n-1.123593 -3.355098 7.632185\nLi Ti V O\n4 4 6 20\ndirect\n0.751057 0.477107 0.918078 Li\n0.238489 0.967826 0.426230 Li\n0.261538 0.532179 0.073801 Li\n0.748874 0.022944 0.581938 Li\n0.786319 0.348313 0.334204 Ti\n0.276512 0.846240 0.839941 Ti\n0.223436 0.653754 0.660023 Ti\n0.713760 0.151670 0.165832 Ti\n0.249941 0.750042 0.250010 V\n0.265601 0.422079 0.464280 V\n0.234544 0.077825 0.035700 V\n0.750113 0.249959 0.750052 V\n0.762626 0.929736 0.968248 V\n0.737421 0.570231 0.531743 V\n0.512468 0.533209 0.324266 O\n0.017249 0.046222 0.826133 O\n0.482760 0.453795 0.673812 O\n0.987485 0.966781 0.175723 O\n0.418991 0.640428 0.864457 O\n0.905704 0.140470 0.372995 O\n0.594352 0.359510 0.127066 O\n0.080838 0.859618 0.635469 O\n0.446451 0.870953 0.078103 O\n0.956792 0.356249 0.567959 O\n0.543195 0.143750 0.932060 O\n0.053539 0.629089 0.421839 O\n0.967842 0.247732 0.970676 O\n0.436273 0.748219 0.468509 O\n0.063686 0.751830 0.031477 O\n0.532215 0.252189 0.529412 O\n0.066502 0.423355 0.259334 O\n0.554488 0.924554 0.766849 O\n0.945347 0.575441 0.733134 O\n0.433593 0.076700 0.240645 O\n",
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"elements": [
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],
"chemical_system": "Li-O-Ti-V",
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"formula_full": "Li4 Ti4 V6 O20",
"formula_reduced": "Li2Ti2V3O10",
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"updated_at": "2021-11-28T01:38:24.114000Z",
"spacegroup": 2
},
{
"id": "mp-761260",
"created_at": "2022-09-04T14:47:58.673654Z",
"structure_string": "Li4 V2 O4 F4\n1.0\n0.000000 4.184207 4.184207\n-4.324792 4.125694 0.058514\n0.000000 -4.067180 4.067180\nLi V O F\n4 2 4 4\ndirect\n0.379306 0.741389 0.870694 Li\n0.620694 0.258611 0.129306 Li\n0.000000 0.000000 0.500000 Li\n0.500000 0.000000 0.500000 Li\n0.000000 0.500000 0.500000 V\n0.000000 0.500000 0.000000 V\n0.782847 0.506935 0.253468 O\n0.210217 0.506935 0.253468 O\n0.217153 0.493065 0.746532 O\n0.789783 0.493065 0.746532 O\n0.765415 0.969168 0.243291 F\n0.765415 0.969168 0.725878 F\n0.234585 0.030832 0.274122 F\n0.234585 0.030832 0.756709 F\n",
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"elements": [
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],
"chemical_system": "F-Li-O-V",
"density": 3.041786735765082,
"density_atomic": 0.09511001716375422,
"volume": 147.19795472117005,
"volume_molar": 6.331762877964233,
"formula_full": "Li4 V2 O4 F4",
"formula_reduced": "Li2V(OF)2",
"formula_anonymous": "AB2C2D2",
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"updated_at": "2021-11-28T01:38:27.132000Z",
"spacegroup": 74
}
]
}