# Fileset [phono3py_mlp_eval_fc3_disp.yaml.xz](https://mdr.nims.go.jp/filesets/1a81bf69-6a28-4933-9136-e1c87eb59d89/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 phono3py: version: "3.21.0" 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: O # 58 coordinates: [ 0.250000000000000, 0.660404341893952, 0.250000000000000 ] mass: 15.999400 reduced_to: 58 - symbol: O # 59 coordinates: [ 0.403888157374472, 0.665618904721012, 0.574686724333340 ] mass: 15.999400 reduced_to: 59 - symbol: O # 60 coordinates: [ 0.000000000000000, 0.762029156577469, 0.140106524190166 ] mass: 15.999400 reduced_to: 60 - symbol: O # 61 coordinates: [ 0.233269161275127, 0.692869316359671, 0.064281772406803 ] mass: 15.999400 reduced_to: 61 - symbol: O # 62 coordinates: [ 0.500000000000000, 0.696498853506803, 0.738936663370564 ] mass: 15.999400 reduced_to: 62 - symbol: O # 63 coordinates: [ 0.905093285910704, 0.337463555968676, 0.645087764159262 ] mass: 15.999400 reduced_to: 63 - symbol: O # 64 coordinates: [ 0.500000000000000, 0.241571476433152, 0.069363433364902 ] mass: 15.999400 reduced_to: 64 - symbol: O # 65 coordinates: [ 0.596111842625529, 0.665618904721012, 0.574686724333340 ] mass: 15.999400 reduced_to: 65 - symbol: O # 66 coordinates: [ 0.000000000000000, 0.237970843422531, 0.859893475809834 ] mass: 15.999400 reduced_to: 66 - symbol: O # 67 coordinates: [ 0.295942149835545, 0.780100831464873, 0.848299536336830 ] mass: 15.999400 reduced_to: 67 - symbol: O # 68 coordinates: [ 0.903888157374471, 0.665618904721012, 0.925313275666660 ] mass: 15.999400 reduced_to: 68 - symbol: O # 69 coordinates: [ 0.795942149835545, 0.780100831464873, 0.651700463663170 ] mass: 15.999400 reduced_to: 69 - symbol: O # 70 coordinates: [ 0.500000000000000, 0.303501146493197, 0.261063336629436 ] mass: 15.999400 reduced_to: 70 - symbol: O # 71 coordinates: [ 0.000000000000000, 0.758428523566848, 0.569363433364902 ] mass: 15.999400 reduced_to: 71 - symbol: O # 72 coordinates: [ 0.233269161275127, 0.307130683640329, 0.935718227593197 ] mass: 15.999400 reduced_to: 72 - symbol: O # 73 coordinates: [ 0.096111842625528, 0.334381095278987, 0.074686724333340 ] mass: 15.999400 reduced_to: 73 - symbol: O # 74 coordinates: [ 0.500000000000000, 0.758428523566848, 0.930636566635098 ] mass: 15.999400 reduced_to: 74 - symbol: O # 75 coordinates: [ 0.000000000000000, 0.241571476433152, 0.430636566635098 ] mass: 15.999400 reduced_to: 75 - symbol: O # 76 coordinates: [ 0.250000000000000, 0.339595658106048, 0.750000000000000 ] mass: 15.999400 reduced_to: 76 - symbol: O # 77 coordinates: [ 0.204057850164455, 0.219899168535128, 0.348299536336830 ] mass: 15.999400 reduced_to: 77 - symbol: O # 78 coordinates: [ 0.704057850164455, 0.780100831464873, 0.848299536336830 ] mass: 15.999400 reduced_to: 78 - symbol: O # 79 coordinates: [ 0.266730838724873, 0.692869316359671, 0.435718227593197 ] mass: 15.999400 reduced_to: 79 - symbol: O # 80 coordinates: [ 0.903888157374471, 0.334381095278987, 0.074686724333340 ] 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: 14.399652displacement_pairs:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] displacement_id: 1 paired_with: - atom: 1 pair_distance: 0.00000000 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - 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atom: 10 pair_distance: 3.79601455 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 139, 140, 141, 142, 143, 144 ] - atom: 11 pair_distance: 6.85443992 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 145, 146, 147, 148, 149, 150 ] - atom: 12 pair_distance: 3.23261591 displacements: - 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[ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 211, 212, 213, 214, 215, 216 ] - atom: 23 pair_distance: 7.48396071 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 217, 218, 219, 220, 221, 222 ] - atom: 24 pair_distance: 3.32648758 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 223, 224, 225, 226, 227, 228 ] - 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atom: 27 pair_distance: 5.24714200 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 16241, 16242, 16243, 16244, 16245, 16246 ] - atom: 28 pair_distance: 6.61742505 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 16247, 16248, 16249, 16250, 16251, 16252 ] - atom: 29 pair_distance: 4.36950159 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 16253, 16254, 16255, 16256, 16257, 16258 ] - atom: 30 pair_distance: 6.11190136 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 16259, 16260, 16261, 16262, 16263, 16264 ] - atom: 31 pair_distance: 2.97549839 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 16265, 16266, 16267, 16268, 16269, 16270 ] - atom: 32 pair_distance: 3.86238996 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 16271, 16272, 16273, 16274, 16275, 16276 ] - atom: 33 pair_distance: 0.00000000 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 16277, 16278, 16279, 16280, 16281, 16282 ] - atom: 34 pair_distance: 2.37572932 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 16283, 16284, 16285, 16286, 16287, 16288 ] - atom: 35 pair_distance: 7.63333207 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 16289, 16290, 16291, 16292, 16293, 16294 ] - atom: 36 pair_distance: 6.59884720 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 16295, 16296, 16297, 16298, 16299, 16300 ] - atom: 37 pair_distance: 5.00940320 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 16301, 16302, 16303, 16304, 16305, 16306 ] - atom: 38 pair_distance: 2.41175286 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 16307, 16308, 16309, 16310, 16311, 16312 ] - atom: 39 pair_distance: 3.76426190 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 16313, 16314, 16315, 16316, 16317, 16318 ] - atom: 40 pair_distance: 4.08490559 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 16319, 16320, 16321, 16322, 16323, 16324 ] - atom: 41 pair_distance: 5.14655637 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 16325, 16326, 16327, 16328, 16329, 16330 ] - atom: 42 pair_distance: 6.86675243 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 16331, 16332, 16333, 16334, 16335, 16336 ] - 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atom: 45 pair_distance: 6.46118433 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 16349, 16350, 16351, 16352, 16353, 16354 ] - atom: 46 pair_distance: 4.71746547 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 16355, 16356, 16357, 16358, 16359, 16360 ] - 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atom: 51 pair_distance: 5.52253444 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 16385, 16386, 16387, 16388, 16389, 16390 ] - atom: 52 pair_distance: 2.82371568 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 16391, 16392, 16393, 16394, 16395, 16396 ] - atom: 53 pair_distance: 5.72507787 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 16397, 16398, 16399, 16400, 16401, 16402 ] - atom: 54 pair_distance: 2.31821163 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 16403, 16404, 16405, 16406, 16407, 16408 ] - atom: 55 pair_distance: 6.58151762 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 16409, 16410, 16411, 16412, 16413, 16414 ] - atom: 56 pair_distance: 4.50635835 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 16415, 16416, 16417, 16418, 16419, 16420 ] - 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