# Fileset [phonopy_training_dataset.yaml.xz](https://mdr.nims.go.jp/filesets/071f02a1-e6bd-433b-99a6-dbf3e80603f1/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 [First-principles lattice thermal conductivity calculation for Tm3B5O12 / Pmna (53) / materials id 558534](https://mdr.nims.go.jp/datasets/d225a09d-e3c8-4e87-b8da-d6ed5995a9ed) ## Fulltext phonopy: version: "2.24.2" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_group: type: "Pmna" number: 53 Hall_symbol: "-P 2ac 2"primitive_matrix:- [ 1.000000000000000, 0.000000000000000, 0.000000000000000 ]- [ 0.000000000000000, 1.000000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 12.741145199999998, 0.000000000000000, 0.000000000000000 ] # a - 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symbol: B # 13 coordinates: [ 0.161690219999993, 0.500000000000000, 0.000000000000000 ] mass: 10.811000 reduced_to: 13 - symbol: B # 14 coordinates: [ 0.297968339999998, 0.532750149999998, 0.150733260000003 ] mass: 10.811000 reduced_to: 14 - symbol: B # 15 coordinates: [ 0.797968339999998, 0.467249850000002, 0.650733260000003 ] mass: 10.811000 reduced_to: 15 - symbol: B # 16 coordinates: [ 0.702031660000002, 0.467249850000002, 0.849266739999997 ] mass: 10.811000 reduced_to: 16 - symbol: B # 17 coordinates: [ 0.500000000000000, 0.456839840000005, 0.373203560000003 ] mass: 10.811000 reduced_to: 17 - symbol: B # 18 coordinates: [ 0.661690219999993, 0.500000000000000, 0.500000000000000 ] mass: 10.811000 reduced_to: 18 - symbol: B # 19 coordinates: [ 0.500000000000000, 0.543160159999995, 0.626796439999997 ] mass: 10.811000 reduced_to: 19 - symbol: B # 20 coordinates: [ 0.000000000000000, 0.543160159999995, 0.873203560000003 ] mass: 10.811000 reduced_to: 20 - symbol: B # 21 coordinates: [ 0.500000000000000, 0.536478399999995, 0.850480220000023 ] mass: 10.811000 reduced_to: 21 - symbol: B # 22 coordinates: [ 0.202031660000002, 0.532750149999998, 0.349266739999997 ] mass: 10.811000 reduced_to: 22 - symbol: B # 23 coordinates: [ 0.338309780000007, 0.500000000000000, 0.500000000000000 ] mass: 10.811000 reduced_to: 23 - symbol: B # 24 coordinates: [ 0.838309780000007, 0.500000000000000, 0.000000000000000 ] mass: 10.811000 reduced_to: 24 - symbol: B # 25 coordinates: [ 0.000000000000000, 0.463521600000005, 0.350480220000023 ] mass: 10.811000 reduced_to: 25 - symbol: B # 26 coordinates: [ 0.000000000000000, 0.536478399999995, 0.649519779999977 ] mass: 10.811000 reduced_to: 26 - symbol: B # 27 coordinates: [ 0.797968339999998, 0.532750149999998, 0.349266739999997 ] mass: 10.811000 reduced_to: 27 - symbol: B # 28 coordinates: [ 0.202031660000002, 0.467249850000002, 0.650733260000003 ] mass: 10.811000 reduced_to: 28 - symbol: B # 29 coordinates: [ 0.500000000000000, 0.463521600000005, 0.149519779999977 ] mass: 10.811000 reduced_to: 29 - symbol: B # 30 coordinates: [ 0.297968339999998, 0.467249850000002, 0.849266739999997 ] mass: 10.811000 reduced_to: 30 - symbol: B # 31 coordinates: [ 0.702031660000002, 0.532750149999998, 0.150733260000003 ] mass: 10.811000 reduced_to: 31 - symbol: B # 32 coordinates: [ 0.000000000000000, 0.456839840000005, 0.126796439999997 ] mass: 10.811000 reduced_to: 32 - symbol: O # 33 coordinates: [ 0.766730679999993, 0.307139470000007, 0.935717469999990 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.766730679999993, 0.692860529999993, 0.064282530000010 ] mass: 15.999400 reduced_to: 34 - symbol: O # 35 coordinates: [ 0.403885729999996, 0.334374020000003, 0.425311309999997 ] mass: 15.999400 reduced_to: 35 - symbol: O # 36 coordinates: [ 0.500000000000000, 0.762012189999993, 0.359894600000002 ] mass: 15.999400 reduced_to: 36 - symbol: O # 37 coordinates: [ 0.500000000000000, 0.237987810000007, 0.640105399999998 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.594908959999997, 0.337484419999992, 0.854912249999966 ] mass: 15.999400 reduced_to: 38 - symbol: O # 39 coordinates: [ 0.594908959999997, 0.662515580000008, 0.145087750000034 ] mass: 15.999400 reduced_to: 39 - symbol: O # 40 coordinates: [ 0.000000000000000, 0.696513910000005, 0.761059529999999 ] mass: 15.999400 reduced_to: 40 - symbol: O # 41 coordinates: [ 0.795938649999998, 0.219880999999992, 0.348297330000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.094908959999997, 0.662515580000008, 0.354912249999966 ] mass: 15.999400 reduced_to: 42 - symbol: O # 43 coordinates: [ 0.000000000000000, 0.303486089999995, 0.238940470000001 ] mass: 15.999400 reduced_to: 43 - symbol: O # 44 coordinates: [ 0.266730679999993, 0.307139470000007, 0.564282530000010 ] mass: 15.999400 reduced_to: 44 - symbol: O # 45 coordinates: [ 0.733269320000007, 0.692860529999993, 0.435717469999990 ] mass: 15.999400 reduced_to: 45 - symbol: O # 46 coordinates: [ 0.405091040000003, 0.337484419999992, 0.854912249999966 ] mass: 15.999400 reduced_to: 46 - symbol: O # 47 coordinates: [ 0.204061350000002, 0.780119000000008, 0.651702670000000 ] mass: 15.999400 reduced_to: 47 - symbol: O # 48 coordinates: [ 0.750000000000000, 0.660384199999996, 0.250000000000000 ] mass: 15.999400 reduced_to: 48 - symbol: O # 49 coordinates: [ 0.596114270000004, 0.334374020000003, 0.425311309999997 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.733269320000007, 0.307139470000007, 0.564282530000010 ] mass: 15.999400 reduced_to: 50 - symbol: O # 51 coordinates: [ 0.094908959999997, 0.337484419999992, 0.645087750000034 ] mass: 15.999400 reduced_to: 51 - symbol: O # 52 coordinates: [ 0.704061350000002, 0.219880999999992, 0.151702670000000 ] mass: 15.999400 reduced_to: 52 - symbol: O # 53 coordinates: [ 0.905091040000003, 0.662515580000008, 0.354912249999966 ] mass: 15.999400 reduced_to: 53 - symbol: O # 54 coordinates: [ 0.750000000000000, 0.339615800000004, 0.750000000000000 ] mass: 15.999400 reduced_to: 54 - symbol: O # 55 coordinates: [ 0.295938649999998, 0.219880999999992, 0.151702670000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 56 coordinates: [ 0.096114270000004, 0.665625979999997, 0.925311309999997 ] mass: 15.999400 reduced_to: 56 - symbol: O # 57 coordinates: [ 0.405091040000003, 0.662515580000008, 0.145087750000034 ] mass: 15.999400 reduced_to: 57 - symbol: O # 58 coordinates: [ 0.250000000000000, 0.660384199999996, 0.250000000000000 ] mass: 15.999400 reduced_to: 58 - symbol: O # 59 coordinates: [ 0.403885729999996, 0.665625979999997, 0.574688690000003 ] mass: 15.999400 reduced_to: 59 - symbol: O # 60 coordinates: [ 0.000000000000000, 0.762012189999993, 0.140105399999998 ] mass: 15.999400 reduced_to: 60 - symbol: O # 61 coordinates: [ 0.233269320000007, 0.692860529999993, 0.064282530000010 ] mass: 15.999400 reduced_to: 61 - symbol: O # 62 coordinates: [ 0.500000000000000, 0.696513910000005, 0.738940470000001 ] mass: 15.999400 reduced_to: 62 - symbol: O # 63 coordinates: [ 0.905091040000003, 0.337484419999992, 0.645087750000034 ] mass: 15.999400 reduced_to: 63 - symbol: O # 64 coordinates: [ 0.500000000000000, 0.241562279999989, 0.069358560000000 ] mass: 15.999400 reduced_to: 64 - symbol: O # 65 coordinates: [ 0.596114270000004, 0.665625979999997, 0.574688690000003 ] mass: 15.999400 reduced_to: 65 - symbol: O # 66 coordinates: [ 0.000000000000000, 0.237987810000007, 0.859894600000002 ] mass: 15.999400 reduced_to: 66 - symbol: O # 67 coordinates: [ 0.295938649999998, 0.780119000000008, 0.848297330000000 ] mass: 15.999400 reduced_to: 67 - symbol: O # 68 coordinates: [ 0.903885729999996, 0.665625979999997, 0.925311309999997 ] mass: 15.999400 reduced_to: 68 - symbol: O # 69 coordinates: [ 0.795938649999998, 0.780119000000008, 0.651702670000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 70 coordinates: [ 0.500000000000000, 0.303486089999995, 0.261059529999999 ] mass: 15.999400 reduced_to: 70 - symbol: O # 71 coordinates: [ 0.000000000000000, 0.758437720000011, 0.569358560000000 ] mass: 15.999400 reduced_to: 71 - symbol: O # 72 coordinates: [ 0.233269320000007, 0.307139470000007, 0.935717469999990 ] mass: 15.999400 reduced_to: 72 - symbol: O # 73 coordinates: [ 0.096114270000004, 0.334374020000003, 0.074688690000003 ] mass: 15.999400 reduced_to: 73 - symbol: O # 74 coordinates: [ 0.500000000000000, 0.758437720000011, 0.930641440000000 ] mass: 15.999400 reduced_to: 74 - symbol: O # 75 coordinates: [ 0.000000000000000, 0.241562279999989, 0.430641440000000 ] mass: 15.999400 reduced_to: 75 - symbol: O # 76 coordinates: [ 0.250000000000000, 0.339615800000004, 0.750000000000000 ] mass: 15.999400 reduced_to: 76 - symbol: O # 77 coordinates: [ 0.204061350000002, 0.219880999999992, 0.348297330000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 78 coordinates: [ 0.704061350000002, 0.780119000000008, 0.848297330000000 ] mass: 15.999400 reduced_to: 78 - symbol: O # 79 coordinates: [ 0.266730679999993, 0.692860529999993, 0.435717469999990 ] mass: 15.999400 reduced_to: 79 - symbol: O # 80 coordinates: [ 0.903885729999996, 0.334374020000003, 0.074688690000003 ] mass: 15.999400 reduced_to: 80nac: born_effective_charge: - # 1 (Tm) - [ 3.975494919500001, -0.029497690000000, 0.228747440000000 ] - [ -0.008345420000000, 3.874041209500001, -0.136986550000000 ] - [ 0.135434560000000, -0.126857240000000, 3.181525309500000 ] - # 2 (Tm) - [ 3.773416399500002, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 3.575906229500001, 0.054870160000000 ] - [ 0.000000000000000, 0.130846680000000, 3.756542539499999 ] - # 3 (Tm) - [ 3.975494919500001, -0.029497690000000, 0.228747440000000 ] - [ -0.008345420000000, 3.874041209500001, -0.136986550000000 ] - [ 0.135434560000000, -0.126857240000000, 3.181525309500000 ] - # 4 (Tm) - [ 3.975494919500001, 0.029497690000000, -0.228747440000000 ] - [ 0.008345420000000, 3.874041209500001, -0.136986550000000 ] - [ -0.135434560000000, -0.126857240000000, 3.181525309500000 ] - # 5 (Tm) - [ 3.773416399500002, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 3.575906229500001, -0.054870160000000 ] - [ 0.000000000000000, -0.130846680000000, 3.756542539499999 ] - # 6 (Tm) - [ 3.975494919500001, -0.029497690000000, -0.228747440000000 ] - [ -0.008345420000000, 3.874041209500001, 0.136986550000000 ] - [ -0.135434560000000, 0.126857240000000, 3.181525309500000 ] - # 7 (Tm) - [ 3.975494919500001, 0.029497690000000, 0.228747440000000 ] - [ 0.008345420000000, 3.874041209500001, 0.136986550000000 ] - [ 0.135434560000000, 0.126857240000000, 3.181525309500000 ] - # 8 (Tm) - [ 3.975494919500001, 0.029497690000000, -0.228747440000000 ] - [ 0.008345420000000, 3.874041209500001, -0.136986550000000 ] - [ -0.135434560000000, -0.126857240000000, 3.181525309500000 ] - # 9 (Tm) - [ 3.773416399500002, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 3.575906229500001, 0.054870160000000 ] - [ 0.000000000000000, 0.130846680000000, 3.756542539499999 ] - # 10 (Tm) - [ 3.773416399500002, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 3.575906229500001, -0.054870160000000 ] - [ 0.000000000000000, -0.130846680000000, 3.756542539499999 ] - # 11 (Tm) - [ 3.975494919500001, -0.029497690000000, -0.228747440000000 ] - [ -0.008345420000000, 3.874041209500001, 0.136986550000000 ] - [ -0.135434560000000, 0.126857240000000, 3.181525309500000 ] - # 12 (Tm) - [ 3.975494919500001, 0.029497690000000, 0.228747440000000 ] - [ 0.008345420000000, 3.874041209500001, 0.136986550000000 ] - [ 0.135434560000000, 0.126857240000000, 3.181525309500000 ] - # 13 (B) - [ 2.682398319500001, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 2.157876019500000, 0.026757420000000 ] - [ 0.000000000000000, -0.114354150000000, 3.068083369500000 ] - # 14 (B) - [ 2.329224229500001, -0.067207590000000, -0.058443560000000 ] - [ -0.121087030000000, 2.688542549500001, 0.075352730000000 ] - [ -0.050094460000000, -0.054048960000000, 2.182741539500000 ] - # 15 (B) - [ 2.329224229500001, 0.067207590000000, -0.058443560000000 ] - [ 0.121087030000000, 2.688542549500001, -0.075352730000000 ] - [ -0.050094460000000, 0.054048960000000, 2.182741539500000 ] - # 16 (B) - [ 2.329224229500001, -0.067207590000000, -0.058443560000000 ] - [ -0.121087030000000, 2.688542549500001, 0.075352730000000 ] - [ -0.050094460000000, -0.054048960000000, 2.182741539500000 ] - # 17 (B) - [ 2.649685529500001, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 2.689525479500000, 0.027143430000000 ] - [ 0.000000000000000, -0.170326650000000, 2.203694029500000 ] - # 18 (B) - [ 2.682398319500001, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 2.157876019500000, -0.026757420000000 ] - [ 0.000000000000000, 0.114354150000000, 3.068083369500000 ] - # 19 (B) - [ 2.649685529500001, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 2.689525479500000, 0.027143430000000 ] - [ 0.000000000000000, -0.170326650000000, 2.203694029500000 ] - # 20 (B) - [ 2.649685529500001, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 2.689525479500000, -0.027143430000000 ] - [ 0.000000000000000, 0.170326650000000, 2.203694029500000 ] - # 21 (B) - [ 2.612311399500001, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 2.722526649499999, 0.172844620000000 ] - [ 0.000000000000000, 0.132717310000000, 2.660123129500000 ] - # 22 (B) - [ 2.329224229500001, 0.067207590000000, -0.058443560000000 ] - [ 0.121087030000000, 2.688542549500001, -0.075352730000000 ] - [ -0.050094460000000, 0.054048960000000, 2.182741539500000 ] - # 23 (B) - [ 2.682398319500001, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 2.157876019500000, -0.026757420000000 ] - [ 0.000000000000000, 0.114354150000000, 3.068083369500000 ] - # 24 (B) - [ 2.682398319500001, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 2.157876019500000, 0.026757420000000 ] - [ 0.000000000000000, -0.114354150000000, 3.068083369500000 ] - # 25 (B) - [ 2.612311399500001, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 2.722526649499999, -0.172844620000000 ] - [ 0.000000000000000, -0.132717310000000, 2.660123129500000 ] - # 26 (B) - [ 2.612311399500001, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 2.722526649499999, -0.172844620000000 ] - [ 0.000000000000000, -0.132717310000000, 2.660123129500000 ] - # 27 (B) - [ 2.329224229500001, -0.067207590000000, 0.058443560000000 ] - [ -0.121087030000000, 2.688542549500001, -0.075352730000000 ] - [ 0.050094460000000, 0.054048960000000, 2.182741539500000 ] - # 28 (B) - [ 2.329224229500001, -0.067207590000000, 0.058443560000000 ] - [ -0.121087030000000, 2.688542549500001, -0.075352730000000 ] - [ 0.050094460000000, 0.054048960000000, 2.182741539500000 ] - # 29 (B) - [ 2.612311399500001, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 2.722526649499999, 0.172844620000000 ] - [ 0.000000000000000, 0.132717310000000, 2.660123129500000 ] - # 30 (B) - [ 2.329224229500001, 0.067207590000000, 0.058443560000000 ] - [ 0.121087030000000, 2.688542549500001, 0.075352730000000 ] - [ 0.050094460000000, -0.054048960000000, 2.182741539500000 ] - # 31 (B) - [ 2.329224229500001, 0.067207590000000, 0.058443560000000 ] - [ 0.121087030000000, 2.688542549500001, 0.075352730000000 ] - [ 0.050094460000000, -0.054048960000000, 2.182741539500000 ] - # 32 (B) - [ 2.649685529500001, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 2.689525479500000, -0.027143430000000 ] - [ 0.000000000000000, 0.170326650000000, 2.203694029500000 ] - # 33 (O) - [ -1.960898850499999, -0.182973140000000, -0.253685300000000 ] - [ -0.188089390000000, -1.784107980500000, -0.114524620000000 ] - [ -0.311211920000000, -0.030405480000000, -1.991528800500000 ] - # 34 (O) - [ -1.960898850499999, 0.182973140000000, 0.253685300000000 ] - [ 0.188089390000000, -1.784107980500000, -0.114524620000000 ] - [ 0.311211920000000, -0.030405480000000, -1.991528800500000 ] - # 35 (O) - [ -2.074655550499999, -0.125751480000000, 0.556713070000000 ] - [ -0.113050760000000, -1.719935820500000, -0.545086170000000 ] - [ 0.571777840000000, -0.506854260000000, -2.038512400500000 ] - # 36 (O) - [ -2.348467570499999, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, -2.657976310500000, 0.445628220000000 ] - [ 0.000000000000000, 0.377703570000000, -1.182660860500000 ] - # 37 (O) - [ -2.348467570499999, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, -2.657976310500000, 0.445628220000000 ] - [ 0.000000000000000, 0.377703570000000, -1.182660860500000 ] - # 38 (O) - [ -2.334473040499999, 0.193569610000000, -0.010883750000000 ] - [ 0.306315200000000, -1.862330590500000, 0.058505160000000 ] - [ 0.044024320000000, 0.106265130000000, -1.500462130500000 ] - # 39 (O) - [ -2.334473040499999, -0.193569610000000, 0.010883750000000 ] - [ -0.306315200000000, -1.862330590500000, 0.058505160000000 ] - [ -0.044024320000000, 0.106265130000000, -1.500462130500000 ] - # 40 (O) - [ -1.796743830499999, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, -1.826428820500000, -0.069184170000000 ] - [ 0.000000000000000, -0.240697160000000, -2.344521100500000 ] - # 41 (O) - [ -1.739207770499999, -0.012699540000000, -0.151809100000000 ] - [ -0.012571420000000, -2.518798780500001, -0.059572080000000 ] - [ -0.127055740000000, -0.058525330000000, -1.806592190500000 ] - # 42 (O) - [ -2.334473040499999, -0.193569610000000, -0.010883750000000 ] - [ -0.306315200000000, -1.862330590500000, -0.058505160000000 ] - [ 0.044024320000000, -0.106265130000000, -1.500462130500000 ] - # 43 (O) - [ -1.796743830499999, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, -1.826428820500000, -0.069184170000000 ] - [ 0.000000000000000, -0.240697160000000, -2.344521100500000 ] - # 44 (O) - [ -1.960898850499999, -0.182973140000000, 0.253685300000000 ] - [ -0.188089390000000, -1.784107980500000, 0.114524620000000 ] - [ 0.311211920000000, 0.030405480000000, -1.991528800500000 ] - # 45 (O) - [ -1.960898850499999, -0.182973140000000, 0.253685300000000 ] - [ -0.188089390000000, -1.784107980500000, 0.114524620000000 ] - [ 0.311211920000000, 0.030405480000000, -1.991528800500000 ] - # 46 (O) - [ -2.334473040499999, -0.193569610000000, 0.010883750000000 ] - [ -0.306315200000000, -1.862330590500000, 0.058505160000000 ] - [ -0.044024320000000, 0.106265130000000, -1.500462130500000 ] - # 47 (O) - [ -1.739207770499999, -0.012699540000000, -0.151809100000000 ] - [ -0.012571420000000, -2.518798780500001, -0.059572080000000 ] - [ -0.127055740000000, -0.058525330000000, -1.806592190500000 ] - # 48 (O) - [ -1.810350330499999, 0.000000000000000, -0.378758330000000 ] - [ -0.000000000000000, -1.916165800500000, -0.000000000000000 ] - [ -0.353731810000000, 0.000000000000000, -2.272044820500000 ] - # 49 (O) - [ -2.074655550499999, 0.125751480000000, -0.556713070000000 ] - [ 0.113050760000000, -1.719935820500000, -0.545086170000000 ] - [ -0.571777840000000, -0.506854260000000, -2.038512400500000 ] - # 50 (O) - [ -1.960898850499999, 0.182973140000000, -0.253685300000000 ] - [ 0.188089390000000, -1.784107980500000, 0.114524620000000 ] - [ -0.311211920000000, 0.030405480000000, -1.991528800500000 ] - # 51 (O) - [ -2.334473040499999, 0.193569610000000, 0.010883750000000 ] - [ 0.306315200000000, -1.862330590500000, -0.058505160000000 ] - [ -0.044024320000000, -0.106265130000000, -1.500462130500000 ] - # 52 (O) - [ -1.739207770499999, 0.012699540000000, -0.151809100000000 ] - [ 0.012571420000000, -2.518798780500001, 0.059572080000000 ] - [ -0.127055740000000, 0.058525330000000, -1.806592190500000 ] - # 53 (O) - [ -2.334473040499999, 0.193569610000000, 0.010883750000000 ] - [ 0.306315200000000, -1.862330590500000, -0.058505160000000 ] - [ -0.044024320000000, -0.106265130000000, -1.500462130500000 ] - # 54 (O) - [ -1.810350330499999, 0.000000000000000, 0.378758330000000 ] - [ -0.000000000000000, -1.916165800500000, -0.000000000000000 ] - [ 0.353731810000000, 0.000000000000000, -2.272044820500000 ] - # 55 (O) - [ -1.739207770499999, -0.012699540000000, 0.151809100000000 ] - [ -0.012571420000000, -2.518798780500001, 0.059572080000000 ] - [ 0.127055740000000, 0.058525330000000, -1.806592190500000 ] - # 56 (O) - [ -2.074655550499999, -0.125751480000000, -0.556713070000000 ] - [ -0.113050760000000, -1.719935820500000, 0.545086170000000 ] - [ -0.571777840000000, 0.506854260000000, -2.038512400500000 ] - # 57 (O) - [ -2.334473040499999, 0.193569610000000, -0.010883750000000 ] - [ 0.306315200000000, -1.862330590500000, 0.058505160000000 ] - [ 0.044024320000000, 0.106265130000000, -1.500462130500000 ] - # 58 (O) - [ -1.810350330499999, 0.000000000000000, 0.378758330000000 ] - [ -0.000000000000000, -1.916165800500000, -0.000000000000000 ] - [ 0.353731810000000, 0.000000000000000, -2.272044820500000 ] - # 59 (O) - [ -2.074655550499999, 0.125751480000000, -0.556713070000000 ] - [ 0.113050760000000, -1.719935820500000, -0.545086170000000 ] - [ -0.571777840000000, -0.506854260000000, -2.038512400500000 ] - # 60 (O) - [ -2.348467570499999, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, -2.657976310500000, -0.445628220000000 ] - [ 0.000000000000000, -0.377703570000000, -1.182660860500000 ] - # 61 (O) - [ -1.960898850499999, -0.182973140000000, -0.253685300000000 ] - [ -0.188089390000000, -1.784107980500000, -0.114524620000000 ] - [ -0.311211920000000, -0.030405480000000, -1.991528800500000 ] - # 62 (O) - [ -1.796743830499999, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, -1.826428820500000, 0.069184170000000 ] - [ 0.000000000000000, 0.240697160000000, -2.344521100500000 ] - # 63 (O) - [ -2.334473040499999, -0.193569610000000, -0.010883750000000 ] - [ -0.306315200000000, -1.862330590500000, -0.058505160000000 ] - [ 0.044024320000000, -0.106265130000000, -1.500462130500000 ] - # 64 (O) - [ -2.153217790499999, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, -2.100084620500000, -0.827274550000000 ] - [ 0.000000000000000, -0.870537820000000, -1.943558940499999 ] - # 65 (O) - [ -2.074655550499999, -0.125751480000000, 0.556713070000000 ] - [ -0.113050760000000, -1.719935820500000, -0.545086170000000 ] - [ 0.571777840000000, -0.506854260000000, -2.038512400500000 ] - # 66 (O) - [ -2.348467570499999, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, -2.657976310500000, -0.445628220000000 ] - [ 0.000000000000000, -0.377703570000000, -1.182660860500000 ] - # 67 (O) - [ -1.739207770499999, 0.012699540000000, -0.151809100000000 ] - [ 0.012571420000000, -2.518798780500001, 0.059572080000000 ] - [ -0.127055740000000, 0.058525330000000, -1.806592190500000 ] - # 68 (O) - [ -2.074655550499999, 0.125751480000000, 0.556713070000000 ] - [ 0.113050760000000, -1.719935820500000, 0.545086170000000 ] - [ 0.571777840000000, 0.506854260000000, -2.038512400500000 ] - # 69 (O) - [ -1.739207770499999, 0.012699540000000, 0.151809100000000 ] - [ 0.012571420000000, -2.518798780500001, -0.059572080000000 ] - [ 0.127055740000000, -0.058525330000000, -1.806592190500000 ] - # 70 (O) - [ -1.796743830499999, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, -1.826428820500000, 0.069184170000000 ] - [ 0.000000000000000, 0.240697160000000, -2.344521100500000 ] - # 71 (O) - [ -2.153217790499999, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, -2.100084620500000, 0.827274550000000 ] - [ 0.000000000000000, 0.870537820000000, -1.943558940499999 ] - # 72 (O) - [ -1.960898850499999, 0.182973140000000, 0.253685300000000 ] - [ 0.188089390000000, -1.784107980500000, -0.114524620000000 ] - [ 0.311211920000000, -0.030405480000000, -1.991528800500000 ] - # 73 (O) - [ -2.074655550499999, 0.125751480000000, 0.556713070000000 ] - [ 0.113050760000000, -1.719935820500000, 0.545086170000000 ] - [ 0.571777840000000, 0.506854260000000, -2.038512400500000 ] - # 74 (O) - [ -2.153217790499999, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, -2.100084620500000, -0.827274550000000 ] - [ 0.000000000000000, -0.870537820000000, -1.943558940499999 ] - # 75 (O) - [ -2.153217790499999, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, -2.100084620500000, 0.827274550000000 ] - [ 0.000000000000000, 0.870537820000000, -1.943558940499999 ] - # 76 (O) - [ -1.810350330499999, 0.000000000000000, -0.378758330000000 ] - [ -0.000000000000000, -1.916165800500000, -0.000000000000000 ] - [ -0.353731810000000, 0.000000000000000, -2.272044820500000 ] - # 77 (O) - [ -1.739207770499999, 0.012699540000000, 0.151809100000000 ] - [ 0.012571420000000, -2.518798780500001, -0.059572080000000 ] - [ 0.127055740000000, -0.058525330000000, -1.806592190500000 ] - # 78 (O) - [ -1.739207770499999, -0.012699540000000, 0.151809100000000 ] - [ -0.012571420000000, -2.518798780500001, 0.059572080000000 ] - [ 0.127055740000000, 0.058525330000000, -1.806592190500000 ] - # 79 (O) - [ -1.960898850499999, 0.182973140000000, -0.253685300000000 ] - [ 0.188089390000000, -1.784107980500000, 0.114524620000000 ] - [ -0.311211920000000, 0.030405480000000, -1.991528800500000 ] - # 80 (O) - [ -2.074655550499999, -0.125751480000000, -0.556713070000000 ] - [ -0.113050760000000, -1.719935820500000, 0.545086170000000 ] - [ -0.571777840000000, 0.506854260000000, -2.038512400500000 ] dielectric_constant: - [ 3.671563050000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.658166560000001, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.479182729999999 ] unit_conversion_factor: 14.399652dataset: displacements: - # 1 - [ -0.0135894706904137, -0.0176917107332811, 0.0200581568865211 ] - [ 0.0136119936441392, -0.0148055137773603, 0.0222600626868010 ] - [ 0.0196296787467367, 0.0070236905252790, -0.0215718215203311 ] - [ 0.0018947920402818, -0.0049792816120422, 0.0295231522326472 ] - [ 0.0252063396498662, -0.0105144974480489, 0.0124131295357197 ] - [ -0.0113844563919329, -0.0141327889120533, -0.0238884580964850 ] - [ -0.0275682424378691, 0.0076815387784867, -0.0089992205707759 ] - [ -0.0289614824276978, 0.0077846618952804, 0.0007947167837168 ] - [ -0.0161811971558910, 0.0224472610699123, 0.0115883272762458 ] - [ -0.0285572060561003, -0.0090694120307378, -0.0014939035063011 ] - [ -0.0019155120573353, 0.0135497341024175, 0.0266971069464837 ] - [ -0.0142776264006264, -0.0185018939959650, -0.0188103509517024 ] - [ 0.0139396706830587, 0.0179261801665799, 0.0196045312589511 ] - [ 0.0047242321507722, 0.0044779297043243, -0.0292853167329421 ] - [ 0.0006581462188309, -0.0193104416359735, 0.0229493722654521 ] - [ 0.0297743504456206, -0.0027355661930155, 0.0024504557014976 ] - [ 0.0199212002699188, 0.0087297514898970, 0.0206624591646403 ] - [ 0.0068194503778904, 0.0160485933692710, 0.0244118362154771 ] - [ 0.0265592968235198, -0.0101362637769090, -0.0095843575102921 ] - [ 0.0299207517740378, -0.0012497022887164, -0.0017851771525518 ] - 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