# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/441a73b2-5dbf-4175-b487-f5c00b3c0ee4/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 Ba3SnP3 / P2_1/c (14) / materials id 540923](https://mdr.nims.go.jp/datasets/ae6a5be7-eeb4-46ae-921f-474c4fb7e810) ## 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: "P2_1/c" number: 14 Hall_symbol: "-P 2ybc"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 8.736139140000001, 0.000000000000000, 0.013586700000000 ] # a - [ 0.000000000000000, 12.661674440000001, 0.000000000000000 ] # b - 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[ 0.000000000000000, 0.078978495675174, 0.000000000000000 ] # b* - [ -0.000198423212149, 0.000000000000000, 0.127584534135438 ] # c*unit_cell: lattice: - [ 8.736139140000001, 0.000000000000000, 0.013586700000000 ] # a - [ 0.000000000000000, 12.661674440000001, 0.000000000000000 ] # b - [ -3.489928830000000, 0.000000000000000, 7.832512960000000 ] # c points: - symbol: Ba # 1 coordinates: [ 0.730818810000000, 0.069781230000000, 0.198537960000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 2 coordinates: [ 0.269181190000000, 0.569781230000000, 0.301462040000000 ] mass: 137.327000 reduced_to: 2 - symbol: Ba # 3 coordinates: [ 0.269181190000000, 0.930218770000000, 0.801462040000000 ] mass: 137.327000 reduced_to: 3 - symbol: Ba # 4 coordinates: [ 0.730818810000000, 0.430218770000000, 0.698537960000000 ] mass: 137.327000 reduced_to: 4 - symbol: Ba # 5 coordinates: [ 0.058486350000000, 0.204656820000000, 0.678126160000000 ] mass: 137.327000 reduced_to: 5 - symbol: Ba # 6 coordinates: [ 0.941513650000000, 0.704656820000000, 0.821873840000000 ] mass: 137.327000 reduced_to: 6 - symbol: Ba # 7 coordinates: [ 0.941513650000000, 0.795343180000000, 0.321873840000000 ] mass: 137.327000 reduced_to: 7 - symbol: Ba # 8 coordinates: [ 0.058486350000000, 0.295343180000000, 0.178126160000000 ] mass: 137.327000 reduced_to: 8 - symbol: Ba # 9 coordinates: [ 0.502333270000000, 0.664206620000000, 0.008588320000000 ] mass: 137.327000 reduced_to: 9 - symbol: Ba # 10 coordinates: [ 0.497666730000000, 0.164206620000000, 0.491411680000000 ] mass: 137.327000 reduced_to: 10 - symbol: Ba # 11 coordinates: [ 0.497666730000000, 0.335793380000000, 0.991411680000000 ] mass: 137.327000 reduced_to: 11 - symbol: Ba # 12 coordinates: [ 0.502333270000000, 0.835793380000000, 0.508588320000000 ] mass: 137.327000 reduced_to: 12 - symbol: Sn # 13 coordinates: [ 0.165125010000000, 0.993943680000000, 0.139983840000000 ] mass: 118.710000 reduced_to: 13 - symbol: Sn # 14 coordinates: [ 0.834874990000000, 0.493943680000000, 0.360016160000000 ] mass: 118.710000 reduced_to: 14 - symbol: Sn # 15 coordinates: [ 0.834874990000000, 0.006056320000000, 0.860016160000000 ] mass: 118.710000 reduced_to: 15 - 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symbol: P # 25 coordinates: [ 0.333356610000000, 0.365977690000000, 0.567758050000000 ] mass: 30.973762 reduced_to: 25 - symbol: P # 26 coordinates: [ 0.666643390000000, 0.865977690000000, 0.932241950000000 ] mass: 30.973762 reduced_to: 26 - symbol: P # 27 coordinates: [ 0.666643390000000, 0.634022310000000, 0.432241950000000 ] mass: 30.973762 reduced_to: 27 - symbol: P # 28 coordinates: [ 0.333356610000000, 0.134022310000000, 0.067758050000000 ] mass: 30.973762 reduced_to: 28supercell: lattice: - [ 17.472278280000001, 0.000000000000000, 0.027173400000000 ] # a - [ 0.000000000000000, 12.661674440000001, 0.000000000000000 ] # b - [ -6.979857660000000, 0.000000000000000, 15.665025920000000 ] # c points: - symbol: Ba # 1 coordinates: [ 0.365409405000000, 0.069781230000000, 0.099268980000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 2 coordinates: [ 0.865409405000000, 0.069781230000000, 0.099268980000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 3 coordinates: [ 0.365409405000000, 0.069781230000000, 0.599268980000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 4 coordinates: [ 0.865409405000000, 0.069781230000000, 0.599268980000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 5 coordinates: [ 0.134590595000000, 0.569781230000000, 0.150731020000000 ] mass: 137.327000 reduced_to: 5 - symbol: Ba # 6 coordinates: [ 0.634590595000000, 0.569781230000000, 0.150731020000000 ] mass: 137.327000 reduced_to: 5 - symbol: Ba # 7 coordinates: [ 0.134590595000000, 0.569781230000000, 0.650731020000000 ] mass: 137.327000 reduced_to: 5 - symbol: Ba # 8 coordinates: [ 0.634590595000000, 0.569781230000000, 0.650731020000000 ] mass: 137.327000 reduced_to: 5 - symbol: Ba # 9 coordinates: [ 0.134590595000000, 0.930218770000000, 0.400731020000000 ] mass: 137.327000 reduced_to: 9 - symbol: Ba # 10 coordinates: [ 0.634590595000000, 0.930218770000000, 0.400731020000000 ] mass: 137.327000 reduced_to: 9 - symbol: Ba # 11 coordinates: [ 0.134590595000000, 0.930218770000000, 0.900731020000000 ] mass: 137.327000 reduced_to: 9 - symbol: Ba # 12 coordinates: [ 0.634590595000000, 0.930218770000000, 0.900731020000000 ] mass: 137.327000 reduced_to: 9 - symbol: Ba # 13 coordinates: [ 0.365409405000000, 0.430218770000000, 0.349268980000000 ] mass: 137.327000 reduced_to: 13 - symbol: Ba # 14 coordinates: [ 0.865409405000000, 0.430218770000000, 0.349268980000000 ] mass: 137.327000 reduced_to: 13 - symbol: Ba # 15 coordinates: [ 0.365409405000000, 0.430218770000000, 0.849268980000000 ] mass: 137.327000 reduced_to: 13 - symbol: Ba # 16 coordinates: [ 0.865409405000000, 0.430218770000000, 0.849268980000000 ] mass: 137.327000 reduced_to: 13 - symbol: Ba # 17 coordinates: [ 0.029243175000000, 0.204656820000000, 0.339063080000000 ] mass: 137.327000 reduced_to: 17 - symbol: Ba # 18 coordinates: [ 0.529243175000000, 0.204656820000000, 0.339063080000000 ] mass: 137.327000 reduced_to: 17 - symbol: Ba # 19 coordinates: [ 0.029243175000000, 0.204656820000000, 0.839063080000000 ] mass: 137.327000 reduced_to: 17 - symbol: Ba # 20 coordinates: [ 0.529243175000000, 0.204656820000000, 0.839063080000000 ] mass: 137.327000 reduced_to: 17 - symbol: Ba # 21 coordinates: [ 0.470756825000000, 0.704656820000000, 0.410936920000000 ] mass: 137.327000 reduced_to: 21 - symbol: Ba # 22 coordinates: [ 0.970756825000000, 0.704656820000000, 0.410936920000000 ] mass: 137.327000 reduced_to: 21 - symbol: Ba # 23 coordinates: [ 0.470756825000000, 0.704656820000000, 0.910936920000000 ] mass: 137.327000 reduced_to: 21 - symbol: Ba # 24 coordinates: [ 0.970756825000000, 0.704656820000000, 0.910936920000000 ] mass: 137.327000 reduced_to: 21 - symbol: Ba # 25 coordinates: [ 0.470756825000000, 0.795343180000000, 0.160936920000000 ] mass: 137.327000 reduced_to: 25 - symbol: Ba # 26 coordinates: [ 0.970756825000000, 0.795343180000000, 0.160936920000000 ] mass: 137.327000 reduced_to: 25 - symbol: Ba # 27 coordinates: [ 0.470756825000000, 0.795343180000000, 0.660936920000000 ] mass: 137.327000 reduced_to: 25 - symbol: Ba # 28 coordinates: [ 0.970756825000000, 0.795343180000000, 0.660936920000000 ] mass: 137.327000 reduced_to: 25 - symbol: Ba # 29 coordinates: [ 0.029243175000000, 0.295343180000000, 0.089063080000000 ] mass: 137.327000 reduced_to: 29 - symbol: Ba # 30 coordinates: [ 0.529243175000000, 0.295343180000000, 0.089063080000000 ] mass: 137.327000 reduced_to: 29 - symbol: Ba # 31 coordinates: [ 0.029243175000000, 0.295343180000000, 0.589063080000000 ] mass: 137.327000 reduced_to: 29 - symbol: Ba # 32 coordinates: [ 0.529243175000000, 0.295343180000000, 0.589063080000000 ] mass: 137.327000 reduced_to: 29 - symbol: Ba # 33 coordinates: [ 0.251166635000000, 0.664206620000000, 0.004294160000000 ] mass: 137.327000 reduced_to: 33 - symbol: Ba # 34 coordinates: [ 0.751166635000000, 0.664206620000000, 0.004294160000000 ] mass: 137.327000 reduced_to: 33 - symbol: Ba # 35 coordinates: [ 0.251166635000000, 0.664206620000000, 0.504294160000000 ] mass: 137.327000 reduced_to: 33 - symbol: Ba # 36 coordinates: [ 0.751166635000000, 0.664206620000000, 0.504294160000000 ] mass: 137.327000 reduced_to: 33 - symbol: Ba # 37 coordinates: [ 0.248833365000000, 0.164206620000000, 0.245705840000000 ] mass: 137.327000 reduced_to: 37 - symbol: Ba # 38 coordinates: [ 0.748833365000000, 0.164206620000000, 0.245705840000000 ] mass: 137.327000 reduced_to: 37 - symbol: Ba # 39 coordinates: [ 0.248833365000000, 0.164206620000000, 0.745705840000000 ] mass: 137.327000 reduced_to: 37 - symbol: Ba # 40 coordinates: [ 0.748833365000000, 0.164206620000000, 0.745705840000000 ] mass: 137.327000 reduced_to: 37 - symbol: Ba # 41 coordinates: [ 0.248833365000000, 0.335793380000000, 0.495705840000000 ] mass: 137.327000 reduced_to: 41 - symbol: Ba # 42 coordinates: [ 0.748833365000000, 0.335793380000000, 0.495705840000000 ] mass: 137.327000 reduced_to: 41 - symbol: Ba # 43 coordinates: [ 0.248833365000000, 0.335793380000000, 0.995705840000000 ] mass: 137.327000 reduced_to: 41 - symbol: Ba # 44 coordinates: [ 0.748833365000000, 0.335793380000000, 0.995705840000000 ] mass: 137.327000 reduced_to: 41 - symbol: Ba # 45 coordinates: [ 0.251166635000000, 0.835793380000000, 0.254294160000000 ] mass: 137.327000 reduced_to: 45 - symbol: Ba # 46 coordinates: [ 0.751166635000000, 0.835793380000000, 0.254294160000000 ] mass: 137.327000 reduced_to: 45 - symbol: Ba # 47 coordinates: [ 0.251166635000000, 0.835793380000000, 0.754294160000000 ] mass: 137.327000 reduced_to: 45 - symbol: Ba # 48 coordinates: [ 0.751166635000000, 0.835793380000000, 0.754294160000000 ] mass: 137.327000 reduced_to: 45 - symbol: Sn # 49 coordinates: [ 0.082562505000000, 0.993943680000000, 0.069991920000000 ] mass: 118.710000 reduced_to: 49 - symbol: Sn # 50 coordinates: [ 0.582562505000000, 0.993943680000000, 0.069991920000000 ] mass: 118.710000 reduced_to: 49 - symbol: Sn # 51 coordinates: [ 0.082562505000000, 0.993943680000000, 0.569991920000000 ] mass: 118.710000 reduced_to: 49 - symbol: Sn # 52 coordinates: [ 0.582562505000000, 0.993943680000000, 0.569991920000000 ] mass: 118.710000 reduced_to: 49 - symbol: Sn # 53 coordinates: [ 0.417437495000000, 0.493943680000000, 0.180008080000000 ] mass: 118.710000 reduced_to: 53 - symbol: Sn # 54 coordinates: [ 0.917437495000000, 0.493943680000000, 0.180008080000000 ] mass: 118.710000 reduced_to: 53 - symbol: Sn # 55 coordinates: [ 0.417437495000000, 0.493943680000000, 0.680008080000000 ] mass: 118.710000 reduced_to: 53 - symbol: Sn # 56 coordinates: [ 0.917437495000000, 0.493943680000000, 0.680008080000000 ] mass: 118.710000 reduced_to: 53 - symbol: Sn # 57 coordinates: [ 0.417437495000000, 0.006056320000000, 0.430008080000000 ] mass: 118.710000 reduced_to: 57 - symbol: Sn # 58 coordinates: [ 0.917437495000000, 0.006056320000000, 0.430008080000000 ] mass: 118.710000 reduced_to: 57 - symbol: Sn # 59 coordinates: [ 0.417437495000000, 0.006056320000000, 0.930008080000000 ] mass: 118.710000 reduced_to: 57 - symbol: Sn # 60 coordinates: [ 0.917437495000000, 0.006056320000000, 0.930008080000000 ] mass: 118.710000 reduced_to: 57 - symbol: Sn # 61 coordinates: [ 0.082562505000000, 0.506056320000000, 0.319991920000000 ] mass: 118.710000 reduced_to: 61 - symbol: Sn # 62 coordinates: [ 0.582562505000000, 0.506056320000000, 0.319991920000000 ] mass: 118.710000 reduced_to: 61 - symbol: Sn # 63 coordinates: [ 0.082562505000000, 0.506056320000000, 0.819991920000000 ] mass: 118.710000 reduced_to: 61 - symbol: Sn # 64 coordinates: [ 0.582562505000000, 0.506056320000000, 0.819991920000000 ] mass: 118.710000 reduced_to: 61 - symbol: P # 65 coordinates: [ 0.378207085000000, 0.198105700000000, 0.436695965000000 ] mass: 30.973762 reduced_to: 65 - symbol: P # 66 coordinates: [ 0.878207085000000, 0.198105700000000, 0.436695965000000 ] mass: 30.973762 reduced_to: 65 - 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symbol: P # 103 coordinates: [ 0.333321695000000, 0.865977690000000, 0.966120975000000 ] mass: 30.973762 reduced_to: 101 - symbol: P # 104 coordinates: [ 0.833321695000000, 0.865977690000000, 0.966120975000000 ] mass: 30.973762 reduced_to: 101 - symbol: P # 105 coordinates: [ 0.333321695000000, 0.634022310000000, 0.216120975000000 ] mass: 30.973762 reduced_to: 105 - symbol: P # 106 coordinates: [ 0.833321695000000, 0.634022310000000, 0.216120975000000 ] mass: 30.973762 reduced_to: 105 - symbol: P # 107 coordinates: [ 0.333321695000000, 0.634022310000000, 0.716120975000000 ] mass: 30.973762 reduced_to: 105 - symbol: P # 108 coordinates: [ 0.833321695000000, 0.634022310000000, 0.716120975000000 ] mass: 30.973762 reduced_to: 105 - symbol: P # 109 coordinates: [ 0.166678305000000, 0.134022310000000, 0.033879025000000 ] mass: 30.973762 reduced_to: 109 - symbol: P # 110 coordinates: [ 0.666678305000000, 0.134022310000000, 0.033879025000000 ] mass: 30.973762 reduced_to: 109 - symbol: P # 111 coordinates: [ 0.166678305000000, 0.134022310000000, 0.533879025000000 ] mass: 30.973762 reduced_to: 109 - symbol: P # 112 coordinates: [ 0.666678305000000, 0.134022310000000, 0.533879025000000 ] mass: 30.973762 reduced_to: 109born_effective_charge:- # 1 (Ba) - [ 3.217260470000000, -0.364506160000000, -0.191418220000000 ] - [ -0.397011770000000, 2.594150320000000, 0.509459880000000 ] - [ -0.330936920000000, 0.129024140000000, 3.213965010000000 ]- # 2 (Ba) - [ 3.217260470000000, 0.364506160000000, -0.191418220000000 ] - [ 0.397011770000000, 2.594150320000000, -0.509459880000000 ] - [ -0.330936920000000, -0.129024140000000, 3.213965010000000 ]- # 3 (Ba) - [ 3.217260470000000, -0.364506160000000, -0.191418220000000 ] - [ -0.397011770000000, 2.594150320000000, 0.509459880000000 ] - [ -0.330936920000000, 0.129024140000000, 3.213965010000000 ]- # 4 (Ba) - [ 3.217260470000000, 0.364506160000000, -0.191418220000000 ] - [ 0.397011770000000, 2.594150320000000, -0.509459880000000 ] - [ -0.330936920000000, -0.129024140000000, 3.213965010000000 ]- # 5 (Ba) - [ 2.043981940000000, 0.195520930000000, -0.301245390000000 ] - [ 0.181089870000000, 3.084849650000001, -0.590466290000000 ] - [ -0.265287030000000, -0.174974700000000, 2.750134650000000 ]- # 6 (Ba) - [ 2.043981940000000, -0.195520930000000, -0.301245390000000 ] - [ -0.181089870000000, 3.084849650000001, 0.590466290000000 ] - [ -0.265287030000000, 0.174974700000000, 2.750134650000000 ]- # 7 (Ba) - [ 2.043981940000000, 0.195520930000000, -0.301245390000000 ] - [ 0.181089870000000, 3.084849650000001, -0.590466290000000 ] - [ -0.265287030000000, -0.174974700000000, 2.750134650000000 ]- # 8 (Ba) - [ 2.043981940000000, -0.195520930000000, -0.301245390000000 ] - [ -0.181089870000000, 3.084849650000001, 0.590466290000000 ] - [ -0.265287030000000, 0.174974700000000, 2.750134650000000 ]- # 9 (Ba) - [ 3.311902680000000, 0.421682520000000, 0.706933440000000 ] - [ 0.038842280000000, 2.820928130000000, -0.128602160000000 ] - [ 0.891796450000000, -0.367431710000000, 2.786332050000000 ]- # 10 (Ba) - [ 3.311902680000000, -0.421682520000000, 0.706933440000000 ] - [ -0.038842280000000, 2.820928130000000, 0.128602160000000 ] - [ 0.891796450000000, 0.367431710000000, 2.786332050000000 ]- # 11 (Ba) - [ 3.311902680000000, 0.421682520000000, 0.706933440000000 ] - [ 0.038842280000000, 2.820928130000000, -0.128602160000000 ] - [ 0.891796450000000, -0.367431710000000, 2.786332050000000 ]- # 12 (Ba) - [ 3.311902680000000, -0.421682520000000, 0.706933440000000 ] - [ -0.038842280000000, 2.820928130000000, 0.128602160000000 ] - [ 0.891796450000000, 0.367431710000000, 2.786332050000000 ]- # 13 (Sn) - [ 1.498163540000000, -0.021023270000000, -0.474461840000000 ] - [ 0.188845580000000, 2.587919230000000, -0.107324280000000 ] - [ -0.088491280000000, 0.000353850000000, 1.923754000000000 ]- # 14 (Sn) - [ 1.498163540000000, 0.021023270000000, -0.474461840000000 ] - [ -0.188845580000000, 2.587919230000000, 0.107324280000000 ] - [ -0.088491280000000, -0.000353850000000, 1.923754000000000 ]- # 15 (Sn) - [ 1.498163540000000, -0.021023270000000, -0.474461840000000 ] - [ 0.188845580000000, 2.587919230000000, -0.107324280000000 ] - [ -0.088491280000000, 0.000353850000000, 1.923754000000000 ]- # 16 (Sn) - [ 1.498163540000000, 0.021023270000000, -0.474461840000000 ] - [ -0.188845580000000, 2.587919230000000, 0.107324280000000 ] - [ -0.088491280000000, -0.000353850000000, 1.923754000000000 ]- # 17 (P) - [ -3.108468090000000, 1.421300130000000, -0.058587010000000 ] - [ 0.408147010000000, -4.384705150000000, 0.238203020000000 ] - [ -0.034110940000000, 0.772195280000000, -3.347148990000000 ]- # 18 (P) - [ -3.108468090000000, -1.421300130000001, -0.058587010000000 ] - [ -0.408147010000000, -4.384705150000000, -0.238203020000000 ] - [ -0.034110940000000, -0.772195280000000, -3.347148990000000 ]- # 19 (P) - [ -3.108468090000000, 1.421300130000001, -0.058587010000000 ] - [ 0.408147010000000, -4.384705150000000, 0.238203020000000 ] - [ -0.034110940000000, 0.772195280000000, -3.347148990000000 ]- # 20 (P) - [ -3.108468090000000, -1.421300130000001, -0.058587010000000 ] - [ -0.408147010000000, -4.384705150000000, -0.238203020000000 ] - [ -0.034110940000000, -0.772195280000000, -3.347148990000000 ]- # 21 (P) - [ -2.650079630000000, 0.283692320000000, 0.172603090000000 ] - [ 0.211631470000000, -3.042289660000000, 0.030754930000000 ] - [ 0.109880050000000, -0.420226280000000, -4.194686660000000 ]- # 22 (P) - [ -2.650079630000000, -0.283692320000000, 0.172603090000000 ] - [ -0.211631470000000, -3.042289660000001, -0.030754930000000 ] - [ 0.109880050000000, 0.420226280000000, -4.194686660000000 ]- # 23 (P) - [ -2.650079630000000, 0.283692320000000, 0.172603090000000 ] - [ 0.211631470000000, -3.042289660000001, 0.030754930000000 ] - [ 0.109880050000000, -0.420226280000000, -4.194686660000000 ]- # 24 (P) - [ -2.650079630000000, -0.283692320000000, 0.172603090000000 ] - [ -0.211631470000000, -3.042289660000001, -0.030754930000000 ] - [ 0.109880050000000, 0.420226280000000, -4.194686660000000 ]- # 25 (P) - [ -4.312760920000000, 1.385876440000000, 0.146175930000000 ] - [ 1.044222740000000, -3.660852510000000, -0.103589150000000 ] - [ -0.282850340000000, 0.126613450000000, -3.132350050000000 ]- # 26 (P) - [ -4.312760920000000, -1.385876440000001, 0.146175930000000 ] - [ -1.044222739999999, -3.660852510000001, 0.103589150000000 ] - [ -0.282850340000000, -0.126613450000000, -3.132350050000000 ]- # 27 (P) - [ -4.312760920000000, 1.385876440000001, 0.146175930000000 ] - [ 1.044222739999999, -3.660852510000001, -0.103589150000000 ] - [ -0.282850340000000, 0.126613450000000, -3.132350050000000 ]- # 28 (P) - [ -4.312760920000000, -1.385876440000001, 0.146175930000000 ] - [ -1.044222739999999, -3.660852510000001, 0.103589150000000 ] - [ -0.282850340000000, -0.126613450000000, -3.132350050000000 ]dielectric_constant: - [ 12.334162160000000, 0.000000000000000, 0.633120880000000 ] - [ 0.000000000000000, 11.777134920000000, 0.000000000000000 ] - [ 0.633134440000000, 0.000000000000000, 12.038434690000001 ]displacements:- atom: 1 displacement: [ 0.0099999879063303, 0.0000000000000000, 0.0000155522746959 ] forces: - [ -0.0307741900000000, 0.0040627700000000, 0.0116949700000000 ] - 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