# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/a299cc20-db18-46fd-b917-e9952f75c4b5/download) ## Creator [Atsushi Togo](https://orcid.org/0000-0001-8393-9766) ## Rights Creative Commons Attribution 4.0 International[Creative Commons BY Attribution 4.0 International](https://creativecommons.org/licenses/by/4.0/) ## Other metadata [Ab-initio phonon calculation for BaAlF5 / P1 (1) / materials id 555846](https://mdr.nims.go.jp/datasets/8a5fd270-3ab4-4b19-aa9f-b1fa9ac06c3f) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 nac_unit_conversion_factor: 14.399652 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "P1" number: 1 Hall_symbol: "P 1"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 5.253170270000000, -0.000000560000000, -0.011960230000000 ] # a - [ -0.000001040000000, 9.688631170000001, 0.000000860000000 ] # b - [ -0.135578590000000, 0.000000670000000, 7.380045600000000 ] # c points: - symbol: Ba # 1 coordinates: [ 0.517129300000000, 0.346509560000000, 0.360018250000000 ] mass: 137.327000 - symbol: Ba # 2 coordinates: [ 0.482870700000000, 0.846509430000000, 0.639981700000000 ] mass: 137.327000 - symbol: Ba # 3 coordinates: [ 0.984858640000000, 0.999994260000000, 0.112688290000000 ] mass: 137.327000 - symbol: Ba # 4 coordinates: [ 0.015141390000000, 0.499994130000000, 0.887311790000000 ] mass: 137.327000 - symbol: Al # 5 coordinates: [ 0.471361770000000, 0.734441050000000, 0.130015390000000 ] mass: 26.981539 - symbol: Al # 6 coordinates: [ 0.528637970000000, 0.234443100000000, 0.869984530000000 ] mass: 26.981539 - symbol: Al # 7 coordinates: [ 0.980147980000000, 0.630597890000000, 0.424149380000000 ] mass: 26.981539 - symbol: Al # 8 coordinates: [ 0.019851890000000, 0.130598910000000, 0.575850010000000 ] mass: 26.981539 - symbol: F # 9 coordinates: [ 0.230509510000000, 0.031622820000000, 0.439564300000000 ] mass: 18.998403 - symbol: F # 10 coordinates: [ 0.250859790000000, 0.550536590000000, 0.529479010000000 ] mass: 18.998403 - symbol: F # 11 coordinates: [ 0.749140050000000, 0.050536470000000, 0.470520900000000 ] mass: 18.998403 - symbol: F # 12 coordinates: [ 0.726296430000000, 0.733827990000000, 0.971752150000000 ] mass: 18.998403 - symbol: F # 13 coordinates: [ 0.944291910000000, 0.513600830000000, 0.240694830000000 ] mass: 18.998403 - symbol: F # 14 coordinates: [ 0.487302440000000, 0.916644360000000, 0.156083890000000 ] mass: 18.998403 - symbol: F # 15 coordinates: [ 0.807095810000000, 0.246602010000000, 0.707517320000000 ] mass: 18.998403 - symbol: F # 16 coordinates: [ 0.697585890000000, 0.728657120000000, 0.327493300000000 ] mass: 18.998403 - symbol: F # 17 coordinates: [ 0.055708070000000, 0.013600520000000, 0.759305570000000 ] mass: 18.998403 - symbol: F # 18 coordinates: [ 0.984422810000000, 0.760010460000000, 0.598344170000000 ] mass: 18.998403 - symbol: F # 19 coordinates: [ 0.512697600000000, 0.416643570000000, 0.843916210000000 ] mass: 18.998403 - symbol: F # 20 coordinates: [ 0.769490750000000, 0.531622950000000, 0.560435570000000 ] mass: 18.998403 - symbol: F # 21 coordinates: [ 0.568004250000000, 0.053854480000000, 0.861613750000000 ] mass: 18.998403 - symbol: F # 22 coordinates: [ 0.754269810000000, 0.250699350000000, 0.055748380000000 ] mass: 18.998403 - symbol: F # 23 coordinates: [ 0.015577200000000, 0.260010170000000, 0.401656180000000 ] mass: 18.998403 - symbol: F # 24 coordinates: [ 0.192904220000000, 0.746602200000000, 0.292482620000000 ] mass: 18.998403 - symbol: F # 25 coordinates: [ 0.273703640000000, 0.233827790000000, 0.028247920000000 ] mass: 18.998403 - symbol: F # 26 coordinates: [ 0.245730250000000, 0.750699510000000, 0.944251550000000 ] mass: 18.998403 - symbol: F # 27 coordinates: [ 0.302414000000000, 0.228656990000000, 0.672506770000000 ] mass: 18.998403 - symbol: F # 28 coordinates: [ 0.431995950000000, 0.553855460000000, 0.138386280000000 ] mass: 18.998403 reciprocal_lattice: # without 2pi - [ 0.190369201208925, 0.000000020124238, 0.003497266721403 ] # a* - 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symbol: Al # 7 coordinates: [ 0.980147980000000, 0.630597890000000, 0.424149380000000 ] mass: 26.981539 reduced_to: 7 - symbol: Al # 8 coordinates: [ 0.019851890000000, 0.130598910000000, 0.575850010000000 ] mass: 26.981539 reduced_to: 8 - symbol: F # 9 coordinates: [ 0.230509510000000, 0.031622820000000, 0.439564300000000 ] mass: 18.998403 reduced_to: 9 - symbol: F # 10 coordinates: [ 0.250859790000000, 0.550536590000000, 0.529479010000000 ] mass: 18.998403 reduced_to: 10 - symbol: F # 11 coordinates: [ 0.749140050000000, 0.050536470000000, 0.470520900000000 ] mass: 18.998403 reduced_to: 11 - symbol: F # 12 coordinates: [ 0.726296430000000, 0.733827990000000, 0.971752150000000 ] mass: 18.998403 reduced_to: 12 - symbol: F # 13 coordinates: [ 0.944291910000000, 0.513600830000000, 0.240694830000000 ] mass: 18.998403 reduced_to: 13 - symbol: F # 14 coordinates: [ 0.487302440000000, 0.916644360000000, 0.156083890000000 ] mass: 18.998403 reduced_to: 14 - symbol: F # 15 coordinates: [ 0.807095810000000, 0.246602010000000, 0.707517320000000 ] mass: 18.998403 reduced_to: 15 - symbol: F # 16 coordinates: [ 0.697585890000000, 0.728657120000000, 0.327493300000000 ] mass: 18.998403 reduced_to: 16 - symbol: F # 17 coordinates: [ 0.055708070000000, 0.013600520000000, 0.759305570000000 ] mass: 18.998403 reduced_to: 17 - symbol: F # 18 coordinates: [ 0.984422810000000, 0.760010460000000, 0.598344170000000 ] mass: 18.998403 reduced_to: 18 - symbol: F # 19 coordinates: [ 0.512697600000000, 0.416643570000000, 0.843916210000000 ] mass: 18.998403 reduced_to: 19 - symbol: F # 20 coordinates: [ 0.769490750000000, 0.531622950000000, 0.560435570000000 ] mass: 18.998403 reduced_to: 20 - symbol: F # 21 coordinates: [ 0.568004250000000, 0.053854480000000, 0.861613750000000 ] mass: 18.998403 reduced_to: 21 - symbol: F # 22 coordinates: [ 0.754269810000000, 0.250699350000000, 0.055748380000000 ] mass: 18.998403 reduced_to: 22 - symbol: F # 23 coordinates: [ 0.015577200000000, 0.260010170000000, 0.401656180000000 ] mass: 18.998403 reduced_to: 23 - symbol: F # 24 coordinates: [ 0.192904220000000, 0.746602200000000, 0.292482620000000 ] mass: 18.998403 reduced_to: 24 - symbol: F # 25 coordinates: [ 0.273703640000000, 0.233827790000000, 0.028247920000000 ] mass: 18.998403 reduced_to: 25 - symbol: F # 26 coordinates: [ 0.245730250000000, 0.750699510000000, 0.944251550000000 ] mass: 18.998403 reduced_to: 26 - symbol: F # 27 coordinates: [ 0.302414000000000, 0.228656990000000, 0.672506770000000 ] mass: 18.998403 reduced_to: 27 - symbol: F # 28 coordinates: [ 0.431995950000000, 0.553855460000000, 0.138386280000000 ] mass: 18.998403 reduced_to: 28supercell: lattice: - [ 10.506340540000000, -0.000001120000000, -0.023920460000000 ] # a - [ -0.000001040000000, 9.688631170000001, 0.000000860000000 ] # b - [ -0.271157180000000, 0.000001340000000, 14.760091200000000 ] # c points: - symbol: Ba # 1 coordinates: [ 0.258564650000000, 0.346509560000000, 0.180009125000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 2 coordinates: [ 0.758564650000000, 0.346509560000000, 0.180009125000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 3 coordinates: [ 0.258564650000000, 0.346509560000000, 0.680009125000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 4 coordinates: [ 0.758564650000000, 0.346509560000000, 0.680009125000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 5 coordinates: [ 0.241435350000000, 0.846509430000000, 0.319990850000000 ] mass: 137.327000 reduced_to: 5 - symbol: Ba # 6 coordinates: [ 0.741435350000000, 0.846509430000000, 0.319990850000000 ] mass: 137.327000 reduced_to: 5 - symbol: Ba # 7 coordinates: [ 0.241435350000000, 0.846509430000000, 0.819990850000000 ] mass: 137.327000 reduced_to: 5 - symbol: Ba # 8 coordinates: [ 0.741435350000000, 0.846509430000000, 0.819990850000000 ] mass: 137.327000 reduced_to: 5 - symbol: Ba # 9 coordinates: [ 0.492429320000000, 0.999994260000000, 0.056344145000000 ] mass: 137.327000 reduced_to: 9 - symbol: Ba # 10 coordinates: [ 0.992429320000000, 0.999994260000000, 0.056344145000000 ] mass: 137.327000 reduced_to: 9 - symbol: Ba # 11 coordinates: [ 0.492429320000000, 0.999994260000000, 0.556344145000000 ] mass: 137.327000 reduced_to: 9 - symbol: Ba # 12 coordinates: [ 0.992429320000000, 0.999994260000000, 0.556344145000000 ] mass: 137.327000 reduced_to: 9 - symbol: Ba # 13 coordinates: [ 0.007570695000000, 0.499994130000000, 0.443655895000000 ] mass: 137.327000 reduced_to: 13 - symbol: Ba # 14 coordinates: [ 0.507570695000000, 0.499994130000000, 0.443655895000000 ] mass: 137.327000 reduced_to: 13 - symbol: Ba # 15 coordinates: [ 0.007570695000000, 0.499994130000000, 0.943655895000000 ] mass: 137.327000 reduced_to: 13 - symbol: Ba # 16 coordinates: [ 0.507570695000000, 0.499994130000000, 0.943655895000000 ] mass: 137.327000 reduced_to: 13 - symbol: Al # 17 coordinates: [ 0.235680885000000, 0.734441050000000, 0.065007695000000 ] mass: 26.981539 reduced_to: 17 - symbol: Al # 18 coordinates: [ 0.735680885000000, 0.734441050000000, 0.065007695000000 ] mass: 26.981539 reduced_to: 17 - symbol: Al # 19 coordinates: [ 0.235680885000000, 0.734441050000000, 0.565007695000000 ] mass: 26.981539 reduced_to: 17 - symbol: Al # 20 coordinates: [ 0.735680885000000, 0.734441050000000, 0.565007695000000 ] mass: 26.981539 reduced_to: 17 - symbol: Al # 21 coordinates: [ 0.264318985000000, 0.234443100000000, 0.434992265000000 ] mass: 26.981539 reduced_to: 21 - symbol: Al # 22 coordinates: [ 0.764318985000000, 0.234443100000000, 0.434992265000000 ] mass: 26.981539 reduced_to: 21 - symbol: Al # 23 coordinates: [ 0.264318985000000, 0.234443100000000, 0.934992265000000 ] mass: 26.981539 reduced_to: 21 - symbol: Al # 24 coordinates: [ 0.764318985000000, 0.234443100000000, 0.934992265000000 ] mass: 26.981539 reduced_to: 21 - symbol: Al # 25 coordinates: [ 0.490073990000000, 0.630597890000000, 0.212074690000000 ] mass: 26.981539 reduced_to: 25 - symbol: Al # 26 coordinates: [ 0.990073990000000, 0.630597890000000, 0.212074690000000 ] mass: 26.981539 reduced_to: 25 - symbol: Al # 27 coordinates: [ 0.490073990000000, 0.630597890000000, 0.712074690000000 ] mass: 26.981539 reduced_to: 25 - symbol: Al # 28 coordinates: [ 0.990073990000000, 0.630597890000000, 0.712074690000000 ] mass: 26.981539 reduced_to: 25 - symbol: Al # 29 coordinates: [ 0.009925945000000, 0.130598910000000, 0.287925005000000 ] mass: 26.981539 reduced_to: 29 - symbol: Al # 30 coordinates: [ 0.509925945000000, 0.130598910000000, 0.287925005000000 ] mass: 26.981539 reduced_to: 29 - symbol: Al # 31 coordinates: [ 0.009925945000000, 0.130598910000000, 0.787925005000000 ] mass: 26.981539 reduced_to: 29 - symbol: Al # 32 coordinates: [ 0.509925945000000, 0.130598910000000, 0.787925005000000 ] mass: 26.981539 reduced_to: 29 - symbol: F # 33 coordinates: [ 0.115254755000000, 0.031622820000000, 0.219782150000000 ] mass: 18.998403 reduced_to: 33 - symbol: F # 34 coordinates: [ 0.615254755000000, 0.031622820000000, 0.219782150000000 ] mass: 18.998403 reduced_to: 33 - symbol: F # 35 coordinates: [ 0.115254755000000, 0.031622820000000, 0.719782150000000 ] mass: 18.998403 reduced_to: 33 - symbol: F # 36 coordinates: [ 0.615254755000000, 0.031622820000000, 0.719782150000000 ] mass: 18.998403 reduced_to: 33 - symbol: F # 37 coordinates: [ 0.125429895000000, 0.550536590000000, 0.264739505000000 ] mass: 18.998403 reduced_to: 37 - symbol: F # 38 coordinates: [ 0.625429895000000, 0.550536590000000, 0.264739505000000 ] mass: 18.998403 reduced_to: 37 - symbol: F # 39 coordinates: [ 0.125429895000000, 0.550536590000000, 0.764739505000000 ] mass: 18.998403 reduced_to: 37 - 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symbol: F # 94 coordinates: [ 0.596452110000000, 0.746602200000000, 0.146241310000000 ] mass: 18.998403 reduced_to: 93 - symbol: F # 95 coordinates: [ 0.096452110000000, 0.746602200000000, 0.646241310000000 ] mass: 18.998403 reduced_to: 93 - symbol: F # 96 coordinates: [ 0.596452110000000, 0.746602200000000, 0.646241310000000 ] mass: 18.998403 reduced_to: 93 - symbol: F # 97 coordinates: [ 0.136851820000000, 0.233827790000000, 0.014123960000000 ] mass: 18.998403 reduced_to: 97 - symbol: F # 98 coordinates: [ 0.636851820000000, 0.233827790000000, 0.014123960000000 ] mass: 18.998403 reduced_to: 97 - symbol: F # 99 coordinates: [ 0.136851820000000, 0.233827790000000, 0.514123960000000 ] mass: 18.998403 reduced_to: 97 - symbol: F # 100 coordinates: [ 0.636851820000000, 0.233827790000000, 0.514123960000000 ] mass: 18.998403 reduced_to: 97 - symbol: F # 101 coordinates: [ 0.122865125000000, 0.750699510000000, 0.472125775000000 ] mass: 18.998403 reduced_to: 101 - symbol: F # 102 coordinates: [ 0.622865125000000, 0.750699510000000, 0.472125775000000 ] mass: 18.998403 reduced_to: 101 - symbol: F # 103 coordinates: [ 0.122865125000000, 0.750699510000000, 0.972125775000000 ] mass: 18.998403 reduced_to: 101 - symbol: F # 104 coordinates: [ 0.622865125000000, 0.750699510000000, 0.972125775000000 ] mass: 18.998403 reduced_to: 101 - symbol: F # 105 coordinates: [ 0.151207000000000, 0.228656990000000, 0.336253385000000 ] mass: 18.998403 reduced_to: 105 - symbol: F # 106 coordinates: [ 0.651207000000000, 0.228656990000000, 0.336253385000000 ] mass: 18.998403 reduced_to: 105 - symbol: F # 107 coordinates: [ 0.151207000000000, 0.228656990000000, 0.836253385000000 ] mass: 18.998403 reduced_to: 105 - symbol: F # 108 coordinates: [ 0.651207000000000, 0.228656990000000, 0.836253385000000 ] mass: 18.998403 reduced_to: 105 - symbol: F # 109 coordinates: [ 0.215997975000000, 0.553855460000000, 0.069193140000000 ] mass: 18.998403 reduced_to: 109 - symbol: F # 110 coordinates: [ 0.715997975000000, 0.553855460000000, 0.069193140000000 ] mass: 18.998403 reduced_to: 109 - symbol: F # 111 coordinates: [ 0.215997975000000, 0.553855460000000, 0.569193140000000 ] mass: 18.998403 reduced_to: 109 - symbol: F # 112 coordinates: [ 0.715997975000000, 0.553855460000000, 0.569193140000000 ] mass: 18.998403 reduced_to: 109born_effective_charge:- # 1 (Ba) - [ 2.741610510000000, -0.005986520000000, -0.030554010000000 ] - [ 0.001771190000000, 2.614187900000000, -0.001726310000000 ] - [ -0.047396910000000, -0.028484260000000, 2.622665380000000 ]- # 2 (Ba) - [ 2.741615160000000, 0.005885700000000, -0.030590220000000 ] - [ -0.001770570000000, 2.614187900000000, 0.001725800000000 ] - [ -0.047408840000000, 0.028465540000000, 2.622621660000000 ]- # 3 (Ba) - [ 2.701012180000000, -0.034761000000000, 0.074652680000000 ] - [ -0.040876060000000, 2.552339740000000, -0.072359580000000 ] - [ 0.091645250000000, -0.055232220000000, 2.749696860000000 ]- # 4 (Ba) - [ 2.701009300000000, 0.034680690000000, 0.074622200000000 ] - [ 0.040876690000000, 2.552339750000000, 0.072359060000000 ] - [ 0.091609460000000, 0.055208580000000, 2.749694830000000 ]- # 5 (Al) - [ 2.834328680000000, 0.026354470000000, -0.014417630000000 ] - [ 0.026842240000000, 2.780794100000000, -0.009016710000000 ] - [ -0.005207340000000, -0.081749130000000, 2.857684050000000 ]- # 6 (Al) - [ 2.834331900000000, -0.026374140000000, -0.014427710000000 ] - [ -0.026843510000000, 2.780794110000000, 0.009017760000000 ] - [ -0.005207070000000, 0.081705170000000, 2.857689380000000 ]- # 7 (Al) - [ 2.851552880000000, 0.016882480000000, 0.026440070000000 ] - [ 0.023573330000000, 2.805388890000000, -0.044208240000000 ] - [ 0.008152050000000, -0.011301410000000, 2.807237460000000 ]- # 8 (Al) - [ 2.851558530000000, -0.016894060000000, 0.026452560000000 ] - [ -0.023574610000000, 2.805388900000000, 0.044209300000000 ] - [ 0.008153900000000, 0.011288010000000, 2.807246270000000 ]- # 9 (F) - [ -1.030072740000000, 0.217729450000000, -0.105133890000000 ] - [ 0.222351820000000, -1.075428780000000, -0.019147180000000 ] - [ -0.089170540000000, -0.014208570000000, -1.229026250000000 ]- # 10 (F) - [ -1.124319200000000, 0.213857270000000, 0.031019530000000 ] - [ 0.188985810000000, -1.091542700000000, -0.014994450000000 ] - [ 0.005831180000000, -0.015161210000000, -1.050553430000000 ]- # 11 (F) - [ -1.124259470000000, -0.213858310000000, 0.031038850000000 ] - [ -0.188985670000000, -1.091542660000000, 0.014994340000000 ] - [ 0.005685980000000, 0.015076560000000, -1.050678440000000 ]- # 12 (F) - [ -1.126042810000000, 0.119409520000000, 0.136390150000000 ] - [ 0.092765030000000, -1.054416170000000, -0.020466820000000 ] - [ 0.140634250000000, -0.016413120000000, -1.102023520000000 ]- # 13 (F) - [ -0.939479660000000, -0.083454840000000, 0.059968550000000 ] - [ -0.092081780000000, -0.965577790000000, -0.170489740000000 ] - [ 0.065501460000000, -0.171795570000000, -1.370325120000000 ]- # 14 (F) - [ -1.291560170000000, -0.024842280000000, -0.003378030000000 ] - [ -0.025974770000000, -1.157670920000000, -0.022827130000000 ] - [ 0.006817990000000, 0.015952850000000, -0.805525700000000 ]- # 15 (F) - [ -1.183570380000000, 0.134164690000000, 0.299698720000000 ] - [ 0.105943730000000, -0.987876550000000, -0.141143540000000 ] - [ 0.278252430000000, -0.157556420000000, -1.118706600000000 ]- # 16 (F) - [ -1.201698690000000, 0.204902310000000, -0.285216680000000 ] - [ 0.200467450000000, -0.886578510000000, 0.035270530000000 ] - [ -0.252564990000000, 0.040733440000000, -1.194649840000000 ]- # 17 (F) - [ -0.939512280000000, 0.083421140000000, 0.060057660000000 ] - [ 0.092081890000000, -0.965577780000000, 0.170489650000000 ] - [ 0.065552670000000, 0.171859850000000, -1.370156780000000 ]- # 18 (F) - [ -1.279354320000000, 0.000138060000000, 0.001198620000000 ] - [ -0.000521180000000, -1.058792110000000, -0.154499730000000 ] - [ -0.002391310000000, -0.179088070000000, -0.969888560000000 ]- # 19 (F) - [ -1.291552210000000, 0.025013380000000, -0.003333030000000 ] - [ 0.025974920000000, -1.157670920000000, 0.022827010000000 ] - [ 0.006809030000000, -0.015829980000000, -0.805494470000000 ]- # 20 (F) - [ -1.030028880000000, -0.217686510000000, -0.105197640000000 ] - [ -0.222351690000000, -1.075428740000000, 0.019147070000000 ] - [ -0.088839510000000, 0.014310470000000, -1.229249790000000 ]- # 21 (F) - [ -0.917308660000000, 0.010685760000000, -0.117428300000000 ] - [ 0.024857980000000, -1.370100570000000, -0.165092390000000 ] - [ -0.121524830000000, -0.178279520000000, -0.986120560000000 ]- # 22 (F) - [ -1.035125540000000, 0.112526390000000, -0.073318200000000 ] - [ 0.092441850000000, -1.104726670000000, -0.027692610000000 ] - [ -0.078689630000000, -0.030808370000000, -1.210305630000000 ]- # 23 (F) - [ -1.279332700000000, -0.000007920000000, 0.001135150000000 ] - [ 0.000521310000000, -1.058792090000000, 0.154499620000000 ] - [ -0.002404750000000, 0.178958370000000, -0.969925710000000 ]- # 24 (F) - [ -1.183575360000000, -0.134168810000000, 0.299704110000000 ] - [ -0.105943620000000, -0.987876510000000, 0.141143450000000 ] - [ 0.278240090000000, 0.157538970000000, -1.118723780000000 ]- # 25 (F) - [ -1.126118290000000, -0.119412770000000, 0.136471310000000 ] - [ -0.092764910000000, -1.054416150000000, 0.020466710000000 ] - [ 0.140737320000000, 0.016391190000000, -1.102106950000000 ]- # 26 (F) - [ -1.035074590000000, -0.112588570000000, -0.073250290000000 ] - [ -0.092441720000000, -1.104726640000000, 0.027692500000000 ] - [ -0.078723750000000, 0.030803820000000, -1.210279830000000 ]- # 27 (F) - [ -1.201717000000000, -0.204917280000000, -0.285189880000000 ] - [ -0.200467360000000, -0.886578480000000, -0.035270600000000 ] - [ -0.252588010000000, -0.040734450000000, -1.194662430000000 ]- # 28 (F) - [ -0.917316190000000, -0.010698320000000, -0.117414670000000 ] - [ -0.024857790000000, -1.370100540000000, 0.165092230000000 ] - [ -0.121505600000000, 0.178349470000000, -0.986132490000000 ]dielectric_constant: - [ 2.331764930000000, -0.000000490000000, 0.006880550000000 ] - [ -0.000000490000000, 2.303474020000000, 0.000000410000000 ] - [ 0.006880520000000, 0.000000410000000, 2.322102390000000 ]displacements:- atom: 1 displacement: [ 0.0099999740818246, -0.0000000010660202, -0.0000227675829766 ] forces: - [ -0.0520074400000000, -0.0011639300000000, 0.0032471100000000 ] - 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