# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/573526c0-a718-4ea7-9e1b-06848f977050/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 MgP4 / P2_1/c (14) / materials id 384](https://mdr.nims.go.jp/datasets/cfda27e9-28c6-4005-845e-3dc35754a85d)

## 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,   3,   0 ]- [   0,   0,   2 ]primitive_cell:  lattice:  - [     5.131367090000000,     0.000000000000000,    -0.004106480000000 ] # a  - [     0.000000000000000,     5.058220820000000,     0.000000000000000 ] # b  - [    -1.124612640000000,     0.000000000000000,     7.441479770000000 ] # c  points:  - symbol: Mg # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 24.305000  - symbol: Mg # 2    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 24.305000  - symbol: P  # 3    coordinates: [  0.748500070000000,  0.707787570000000,  0.745558190000000 ]    mass: 30.973762  - symbol: P  # 4    coordinates: [  0.251499930000000,  0.207787570000000,  0.754441810000000 ]    mass: 30.973762  - symbol: P  # 5    coordinates: [  0.251499930000000,  0.292212430000000,  0.254441810000000 ]    mass: 30.973762  - symbol: P  # 6    coordinates: [  0.748500070000000,  0.792212430000000,  0.245558190000000 ]    mass: 30.973762  - symbol: P  # 7    coordinates: [  0.605420350000000,  0.110344710000000,  0.401577310000000 ]    mass: 30.973762  - symbol: P  # 8    coordinates: [  0.394579650000000,  0.610344710000000,  0.098422690000000 ]    mass: 30.973762  - symbol: P  # 9    coordinates: [  0.394579650000000,  0.889655290000000,  0.598422690000000 ]    mass: 30.973762  - symbol: P  # 10    coordinates: [  0.605420350000000,  0.389655290000000,  0.901577310000000 ]    mass: 30.973762  reciprocal_lattice: # without 2pi  - [     0.194903412669768,     0.000000000000000,     0.029455276133547 ] # a*  - [     0.000000000000000,     0.197697972387058,     0.000000000000000 ] # b*  - [     0.000107554813128,     0.000000000000000,     0.134398128922460 ] # c*unit_cell:  lattice:  - [     5.131367090000000,     0.000000000000000,    -0.004106480000000 ] # a  - [     0.000000000000000,     5.058220820000000,     0.000000000000000 ] # b  - [    -1.124612640000000,     0.000000000000000,     7.441479770000000 ] # c  points:  - symbol: Mg # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 24.305000    reduced_to: 1  - symbol: Mg # 2    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 24.305000    reduced_to: 2  - symbol: P  # 3    coordinates: [  0.748500070000000,  0.707787570000000,  0.745558190000000 ]    mass: 30.973762    reduced_to: 3  - symbol: P  # 4    coordinates: [  0.251499930000000,  0.207787570000000,  0.754441810000000 ]    mass: 30.973762    reduced_to: 4  - symbol: P  # 5    coordinates: [  0.251499930000000,  0.292212430000000,  0.254441810000000 ]    mass: 30.973762    reduced_to: 5  - symbol: P  # 6    coordinates: [  0.748500070000000,  0.792212430000000,  0.245558190000000 ]    mass: 30.973762    reduced_to: 6  - symbol: P  # 7    coordinates: [  0.605420350000000,  0.110344710000000,  0.401577310000000 ]    mass: 30.973762    reduced_to: 7  - symbol: P  # 8    coordinates: [  0.394579650000000,  0.610344710000000,  0.098422690000000 ]    mass: 30.973762    reduced_to: 8  - symbol: P  # 9    coordinates: [  0.394579650000000,  0.889655290000000,  0.598422690000000 ]    mass: 30.973762    reduced_to: 9  - symbol: P  # 10    coordinates: [  0.605420350000000,  0.389655290000000,  0.901577310000000 ]    mass: 30.973762    reduced_to: 10supercell:  lattice:  - [    10.262734180000001,     0.000000000000000,    -0.008212960000000 ] # a  - [     0.000000000000000,    15.174662460000000,     0.000000000000000 ] # b  - [    -2.249225280000000,     0.000000000000000,    14.882959540000000 ] # c  points:  - symbol: Mg # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 24.305000    reduced_to: 1  - symbol: Mg # 2    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 24.305000    reduced_to: 1  - symbol: Mg # 3    coordinates: [  0.000000000000000,  0.333333333333333,  0.000000000000000 ]    mass: 24.305000    reduced_to: 1  - symbol: Mg # 4    coordinates: [  0.500000000000000,  0.333333333333333,  0.000000000000000 ]    mass: 24.305000    reduced_to: 1  - symbol: Mg # 5    coordinates: [  0.000000000000000,  0.666666666666667,  0.000000000000000 ]    mass: 24.305000    reduced_to: 1  - symbol: Mg # 6    coordinates: [  0.500000000000000,  0.666666666666667,  0.000000000000000 ]    mass: 24.305000    reduced_to: 1  - symbol: Mg # 7    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 24.305000    reduced_to: 1  - symbol: Mg # 8    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 24.305000    reduced_to: 1  - symbol: Mg # 9    coordinates: [  0.000000000000000,  0.333333333333333,  0.500000000000000 ]    mass: 24.305000    reduced_to: 1  - symbol: Mg # 10    coordinates: [  0.500000000000000,  0.333333333333333,  0.500000000000000 ]    mass: 24.305000    reduced_to: 1  - symbol: Mg # 11    coordinates: [  0.000000000000000,  0.666666666666667,  0.500000000000000 ]    mass: 24.305000    reduced_to: 1  - symbol: Mg # 12    coordinates: [  0.500000000000000,  0.666666666666667,  0.500000000000000 ]    mass: 24.305000    reduced_to: 1  - symbol: Mg # 13    coordinates: [  0.000000000000000,  0.166666666666667,  0.250000000000000 ]    mass: 24.305000    reduced_to: 13  - symbol: Mg # 14    coordinates: [  0.500000000000000,  0.166666666666667,  0.250000000000000 ]    mass: 24.305000    reduced_to: 13  - symbol: Mg # 15    coordinates: [  0.000000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 24.305000    reduced_to: 13  - symbol: Mg # 16    coordinates: [  0.500000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 24.305000    reduced_to: 13  - symbol: Mg # 17    coordinates: [  0.000000000000000,  0.833333333333333,  0.250000000000000 ]    mass: 24.305000    reduced_to: 13  - symbol: Mg # 18    coordinates: [  0.500000000000000,  0.833333333333333,  0.250000000000000 ]    mass: 24.305000    reduced_to: 13  - symbol: Mg # 19    coordinates: [  0.000000000000000,  0.166666666666667,  0.750000000000000 ]    mass: 24.305000    reduced_to: 13  - symbol: Mg # 20    coordinates: [  0.500000000000000,  0.166666666666667,  0.750000000000000 ]    mass: 24.305000    reduced_to: 13  - symbol: Mg # 21    coordinates: [  0.000000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 24.305000    reduced_to: 13  - symbol: Mg # 22    coordinates: [  0.500000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 24.305000    reduced_to: 13  - symbol: Mg # 23    coordinates: [  0.000000000000000,  0.833333333333333,  0.750000000000000 ]    mass: 24.305000    reduced_to: 13  - symbol: Mg # 24    coordinates: [  0.500000000000000,  0.833333333333333,  0.750000000000000 ]    mass: 24.305000    reduced_to: 13  - symbol: P  # 25    coordinates: [  0.374250035000000,  0.235929190000000,  0.372779095000000 ]    mass: 30.973762    reduced_to: 25  - symbol: P  # 26    coordinates: [  0.874250035000000,  0.235929190000000,  0.372779095000000 ]    mass: 30.973762    reduced_to: 25  - symbol: P  # 27    coordinates: [  0.374250035000000,  0.569262523333333,  0.372779095000000 ]    mass: 30.973762    reduced_to: 25  - symbol: P  # 28    coordinates: [  0.874250035000000,  0.569262523333333,  0.372779095000000 ]    mass: 30.973762    reduced_to: 25  - symbol: P  # 29    coordinates: [  0.374250035000000,  0.902595856666667,  0.372779095000000 ]    mass: 30.973762    reduced_to: 25  - symbol: P  # 30    coordinates: [  0.874250035000000,  0.902595856666667,  0.372779095000000 ]    mass: 30.973762    reduced_to: 25  - symbol: P  # 31    coordinates: [  0.374250035000000,  0.235929190000000,  0.872779095000000 ]    mass: 30.973762    reduced_to: 25  - symbol: P  # 32    coordinates: [  0.874250035000000,  0.235929190000000,  0.872779095000000 ]    mass: 30.973762    reduced_to: 25  - symbol: P  # 33    coordinates: [  0.374250035000000,  0.569262523333333,  0.872779095000000 ]    mass: 30.973762    reduced_to: 25  - symbol: P  # 34    coordinates: [  0.874250035000000,  0.569262523333333,  0.872779095000000 ]    mass: 30.973762    reduced_to: 25  - symbol: P  # 35    coordinates: [  0.374250035000000,  0.902595856666667,  0.872779095000000 ]    mass: 30.973762    reduced_to: 25  - symbol: P  # 36    coordinates: [  0.874250035000000,  0.902595856666667,  0.872779095000000 ]    mass: 30.973762    reduced_to: 25  - symbol: P  # 37    coordinates: [  0.125749965000000,  0.069262523333333,  0.377220905000000 ]    mass: 30.973762    reduced_to: 37  - symbol: P  # 38    coordinates: [  0.625749965000000,  0.069262523333333,  0.377220905000000 ]    mass: 30.973762    reduced_to: 37  - symbol: P  # 39    coordinates: [  0.125749965000000,  0.402595856666667,  0.377220905000000 ]    mass: 30.973762    reduced_to: 37  - symbol: P  # 40    coordinates: [  0.625749965000000,  0.402595856666667,  0.377220905000000 ]    mass: 30.973762    reduced_to: 37  - symbol: P  # 41    coordinates: [  0.125749965000000,  0.735929190000000,  0.377220905000000 ]    mass: 30.973762    reduced_to: 37  - symbol: P  # 42    coordinates: [  0.625749965000000,  0.735929190000000,  0.377220905000000 ]    mass: 30.973762    reduced_to: 37  - symbol: P  # 43    coordinates: [  0.125749965000000,  0.069262523333333,  0.877220905000000 ]    mass: 30.973762    reduced_to: 37  - symbol: P  # 44    coordinates: [  0.625749965000000,  0.069262523333333,  0.877220905000000 ]    mass: 30.973762    reduced_to: 37  - symbol: P  # 45    coordinates: [  0.125749965000000,  0.402595856666667,  0.877220905000000 ]    mass: 30.973762    reduced_to: 37  - symbol: P  # 46    coordinates: [  0.625749965000000,  0.402595856666667,  0.877220905000000 ]    mass: 30.973762    reduced_to: 37  - symbol: P  # 47    coordinates: [  0.125749965000000,  0.735929190000000,  0.877220905000000 ]    mass: 30.973762    reduced_to: 37  - symbol: P  # 48    coordinates: [  0.625749965000000,  0.735929190000000,  0.877220905000000 ]    mass: 30.973762    reduced_to: 37  - symbol: P  # 49    coordinates: [  0.125749965000000,  0.097404143333333,  0.127220905000000 ]    mass: 30.973762    reduced_to: 49  - symbol: P  # 50    coordinates: [  0.625749965000000,  0.097404143333333,  0.127220905000000 ]    mass: 30.973762    reduced_to: 49  - symbol: P  # 51    coordinates: [  0.125749965000000,  0.430737476666667,  0.127220905000000 ]    mass: 30.973762    reduced_to: 49  - symbol: P  # 52    coordinates: [  0.625749965000000,  0.430737476666667,  0.127220905000000 ]    mass: 30.973762    reduced_to: 49  - symbol: P  # 53    coordinates: [  0.125749965000000,  0.764070810000000,  0.127220905000000 ]    mass: 30.973762    reduced_to: 49  - symbol: P  # 54    coordinates: [  0.625749965000000,  0.764070810000000,  0.127220905000000 ]    mass: 30.973762    reduced_to: 49  - symbol: P  # 55    coordinates: [  0.125749965000000,  0.097404143333333,  0.627220905000000 ]    mass: 30.973762    reduced_to: 49  - symbol: P  # 56    coordinates: [  0.625749965000000,  0.097404143333333,  0.627220905000000 ]    mass: 30.973762    reduced_to: 49  - symbol: P  # 57    coordinates: [  0.125749965000000,  0.430737476666667,  0.627220905000000 ]    mass: 30.973762    reduced_to: 49  - symbol: P  # 58    coordinates: [  0.625749965000000,  0.430737476666667,  0.627220905000000 ]    mass: 30.973762    reduced_to: 49  - symbol: P  # 59    coordinates: [  0.125749965000000,  0.764070810000000,  0.627220905000000 ]    mass: 30.973762    reduced_to: 49  - symbol: P  # 60    coordinates: [  0.625749965000000,  0.764070810000000,  0.627220905000000 ]    mass: 30.973762    reduced_to: 49  - symbol: P  # 61    coordinates: [  0.374250035000000,  0.264070810000000,  0.122779095000000 ]    mass: 30.973762    reduced_to: 61  - symbol: P  # 62    coordinates: [  0.874250035000000,  0.264070810000000,  0.122779095000000 ]    mass: 30.973762    reduced_to: 61  - symbol: P  # 63    coordinates: [  0.374250035000000,  0.597404143333333,  0.122779095000000 ]    mass: 30.973762    reduced_to: 61  - symbol: P  # 64    coordinates: [  0.874250035000000,  0.597404143333333,  0.122779095000000 ]    mass: 30.973762    reduced_to: 61  - symbol: P  # 65    coordinates: [  0.374250035000000,  0.930737476666667,  0.122779095000000 ]    mass: 30.973762    reduced_to: 61  - symbol: P  # 66    coordinates: [  0.874250035000000,  0.930737476666667,  0.122779095000000 ]    mass: 30.973762    reduced_to: 61  - symbol: P  # 67    coordinates: [  0.374250035000000,  0.264070810000000,  0.622779095000000 ]    mass: 30.973762    reduced_to: 61  - symbol: P  # 68    coordinates: [  0.874250035000000,  0.264070810000000,  0.622779095000000 ]    mass: 30.973762    reduced_to: 61  - symbol: P  # 69    coordinates: [  0.374250035000000,  0.597404143333333,  0.622779095000000 ]    mass: 30.973762    reduced_to: 61  - symbol: P  # 70    coordinates: [  0.874250035000000,  0.597404143333333,  0.622779095000000 ]    mass: 30.973762    reduced_to: 61  - symbol: P  # 71    coordinates: [  0.374250035000000,  0.930737476666667,  0.622779095000000 ]    mass: 30.973762    reduced_to: 61  - symbol: P  # 72    coordinates: [  0.874250035000000,  0.930737476666667,  0.622779095000000 ]    mass: 30.973762    reduced_to: 61  - symbol: P  # 73    coordinates: [  0.302710175000000,  0.036781570000000,  0.200788655000000 ]    mass: 30.973762    reduced_to: 73  - symbol: P  # 74    coordinates: [  0.802710175000000,  0.036781570000000,  0.200788655000000 ]    mass: 30.973762    reduced_to: 73  - symbol: P  # 75    coordinates: [  0.302710175000000,  0.370114903333333,  0.200788655000000 ]    mass: 30.973762    reduced_to: 73  - symbol: P  # 76    coordinates: [  0.802710175000000,  0.370114903333333,  0.200788655000000 ]    mass: 30.973762    reduced_to: 73  - symbol: P  # 77    coordinates: [  0.302710175000000,  0.703448236666667,  0.200788655000000 ]    mass: 30.973762    reduced_to: 73  - symbol: P  # 78    coordinates: [  0.802710175000000,  0.703448236666667,  0.200788655000000 ]    mass: 30.973762    reduced_to: 73  - symbol: P  # 79    coordinates: [  0.302710175000000,  0.036781570000000,  0.700788655000000 ]    mass: 30.973762    reduced_to: 73  - symbol: P  # 80    coordinates: [  0.802710175000000,  0.036781570000000,  0.700788655000000 ]    mass: 30.973762    reduced_to: 73  - symbol: P  # 81    coordinates: [  0.302710175000000,  0.370114903333333,  0.700788655000000 ]    mass: 30.973762    reduced_to: 73  - symbol: P  # 82    coordinates: [  0.802710175000000,  0.370114903333333,  0.700788655000000 ]    mass: 30.973762    reduced_to: 73  - symbol: P  # 83    coordinates: [  0.302710175000000,  0.703448236666667,  0.700788655000000 ]    mass: 30.973762    reduced_to: 73  - symbol: P  # 84    coordinates: [  0.802710175000000,  0.703448236666667,  0.700788655000000 ]    mass: 30.973762    reduced_to: 73  - symbol: P  # 85    coordinates: [  0.197289825000000,  0.203448236666667,  0.049211345000000 ]    mass: 30.973762    reduced_to: 85  - symbol: P  # 86    coordinates: [  0.697289825000000,  0.203448236666667,  0.049211345000000 ]    mass: 30.973762    reduced_to: 85  - symbol: P  # 87    coordinates: [  0.197289825000000,  0.536781570000000,  0.049211345000000 ]    mass: 30.973762    reduced_to: 85  - symbol: P  # 88    coordinates: [  0.697289825000000,  0.536781570000000,  0.049211345000000 ]    mass: 30.973762    reduced_to: 85  - symbol: P  # 89    coordinates: [  0.197289825000000,  0.870114903333333,  0.049211345000000 ]    mass: 30.973762    reduced_to: 85  - symbol: P  # 90    coordinates: [  0.697289825000000,  0.870114903333333,  0.049211345000000 ]    mass: 30.973762    reduced_to: 85  - symbol: P  # 91    coordinates: [  0.197289825000000,  0.203448236666667,  0.549211345000000 ]    mass: 30.973762    reduced_to: 85  - symbol: P  # 92    coordinates: [  0.697289825000000,  0.203448236666667,  0.549211345000000 ]    mass: 30.973762    reduced_to: 85  - symbol: P  # 93    coordinates: [  0.197289825000000,  0.536781570000000,  0.549211345000000 ]    mass: 30.973762    reduced_to: 85  - symbol: P  # 94    coordinates: [  0.697289825000000,  0.536781570000000,  0.549211345000000 ]    mass: 30.973762    reduced_to: 85  - symbol: P  # 95    coordinates: [  0.197289825000000,  0.870114903333333,  0.549211345000000 ]    mass: 30.973762    reduced_to: 85  - symbol: P  # 96    coordinates: [  0.697289825000000,  0.870114903333333,  0.549211345000000 ]    mass: 30.973762    reduced_to: 85  - symbol: P  # 97    coordinates: [  0.197289825000000,  0.296551763333333,  0.299211345000000 ]    mass: 30.973762    reduced_to: 97  - symbol: P  # 98    coordinates: [  0.697289825000000,  0.296551763333333,  0.299211345000000 ]    mass: 30.973762    reduced_to: 97  - symbol: P  # 99    coordinates: [  0.197289825000000,  0.629885096666667,  0.299211345000000 ]    mass: 30.973762    reduced_to: 97  - symbol: P  # 100    coordinates: [  0.697289825000000,  0.629885096666667,  0.299211345000000 ]    mass: 30.973762    reduced_to: 97  - symbol: P  # 101    coordinates: [  0.197289825000000,  0.963218430000000,  0.299211345000000 ]    mass: 30.973762    reduced_to: 97  - symbol: P  # 102    coordinates: [  0.697289825000000,  0.963218430000000,  0.299211345000000 ]    mass: 30.973762    reduced_to: 97  - symbol: P  # 103    coordinates: [  0.197289825000000,  0.296551763333333,  0.799211345000000 ]    mass: 30.973762    reduced_to: 97  - symbol: P  # 104    coordinates: [  0.697289825000000,  0.296551763333333,  0.799211345000000 ]    mass: 30.973762    reduced_to: 97  - symbol: P  # 105    coordinates: [  0.197289825000000,  0.629885096666667,  0.799211345000000 ]    mass: 30.973762    reduced_to: 97  - symbol: P  # 106    coordinates: [  0.697289825000000,  0.629885096666667,  0.799211345000000 ]    mass: 30.973762    reduced_to: 97  - symbol: P  # 107    coordinates: [  0.197289825000000,  0.963218430000000,  0.799211345000000 ]    mass: 30.973762    reduced_to: 97  - symbol: P  # 108    coordinates: [  0.697289825000000,  0.963218430000000,  0.799211345000000 ]    mass: 30.973762    reduced_to: 97  - symbol: P  # 109    coordinates: [  0.302710175000000,  0.129885096666667,  0.450788655000000 ]    mass: 30.973762    reduced_to: 109  - symbol: P  # 110    coordinates: [  0.802710175000000,  0.129885096666667,  0.450788655000000 ]    mass: 30.973762    reduced_to: 109  - symbol: P  # 111    coordinates: [  0.302710175000000,  0.463218430000000,  0.450788655000000 ]    mass: 30.973762    reduced_to: 109  - symbol: P  # 112    coordinates: [  0.802710175000000,  0.463218430000000,  0.450788655000000 ]    mass: 30.973762    reduced_to: 109  - symbol: P  # 113    coordinates: [  0.302710175000000,  0.796551763333333,  0.450788655000000 ]    mass: 30.973762    reduced_to: 109  - symbol: P  # 114    coordinates: [  0.802710175000000,  0.796551763333333,  0.450788655000000 ]    mass: 30.973762    reduced_to: 109  - symbol: P  # 115    coordinates: [  0.302710175000000,  0.129885096666667,  0.950788655000000 ]    mass: 30.973762    reduced_to: 109  - symbol: P  # 116    coordinates: [  0.802710175000000,  0.129885096666667,  0.950788655000000 ]    mass: 30.973762    reduced_to: 109  - symbol: P  # 117    coordinates: [  0.302710175000000,  0.463218430000000,  0.950788655000000 ]    mass: 30.973762    reduced_to: 109  - symbol: P  # 118    coordinates: [  0.802710175000000,  0.463218430000000,  0.950788655000000 ]    mass: 30.973762    reduced_to: 109  - symbol: P  # 119    coordinates: [  0.302710175000000,  0.796551763333333,  0.950788655000000 ]    mass: 30.973762    reduced_to: 109  - symbol: P  # 120    coordinates: [  0.802710175000000,  0.796551763333333,  0.950788655000000 ]    mass: 30.973762    reduced_to: 109born_effective_charge:- # 1 (Mg)  - [  2.758309470000000,  0.311415780000000,  0.125047670000000 ]  - [ -0.134981470000000,  1.854234250000000, -0.152794400000000 ]  - [ -0.146254580000000, -0.260231140000000,  2.049862530000000 ]- # 2 (Mg)  - [  2.758309470000000, -0.311415780000000,  0.125047670000000 ]  - [  0.134981470000000,  1.854234250000000,  0.152794400000000 ]  - [ -0.146254580000000,  0.260231140000000,  2.049862530000000 ]- # 3 (P)  - [ -1.044184530000000, -0.258136140000000,  0.120811940000000 ]  - [  0.084516460000000, -1.377510000000000,  0.161053720000000 ]  - [  0.395345550000000, -0.089938300000000, -1.455952250000000 ]- # 4 (P)  - [ -1.044184530000000,  0.258136140000000,  0.120811940000000 ]  - [ -0.084516460000000, -1.377510000000000, -0.161053720000000 ]  - [  0.395345550000000,  0.089938300000000, -1.455952250000000 ]- # 5 (P)  - [ -1.044184530000000, -0.258136140000000,  0.120811940000000 ]  - [  0.084516460000000, -1.377510000000000,  0.161053720000000 ]  - [  0.395345550000000, -0.089938300000000, -1.455952250000000 ]- # 6 (P)  - [ -1.044184530000000,  0.258136140000000,  0.120811940000000 ]  - [ -0.084516460000000, -1.377510000000000, -0.161053720000000 ]  - [  0.395345550000000,  0.089938300000000, -1.455952250000000 ]- # 7 (P)  - [ -0.334970200000000, -0.358896680000000, -0.183335780000000 ]  - [ -0.576796110000000,  0.450392880000000,  0.042044860000000 ]  - [ -0.322218260000000,  0.106503580000000,  0.431020980000000 ]- # 8 (P)  - [ -0.334970200000000,  0.358896680000000, -0.183335780000000 ]  - [  0.576796110000000,  0.450392880000000, -0.042044860000000 ]  - [ -0.322218260000000, -0.106503580000000,  0.431020980000000 ]- # 9 (P)  - [ -0.334970200000000, -0.358896680000000, -0.183335780000000 ]  - [ -0.576796110000000,  0.450392880000000,  0.042044860000000 ]  - [ -0.322218260000000,  0.106503580000000,  0.431020980000000 ]- # 10 (P)  - [ -0.334970200000000,  0.358896680000000, -0.183335780000000 ]  - [  0.576796110000000,  0.450392880000000, -0.042044860000000 ]  - [ -0.322218260000000, -0.106503580000000,  0.431020980000000 ]dielectric_constant:  - [ 10.147136170000000,  0.000000000000000, -0.504366140000000 ]  - [  0.000000000000000, 13.024474350000000,  0.000000000000000 ]  - [ -0.504364340000000,  0.000000000000000, 10.947651860000001 ]displacements:- atom:    1  displacement:    [   0.0099999967978398,  0.0000000000000000, -0.0000080026991112 ]  forces:  - [  -0.0427624200000000, -0.0211749500000000,  0.0015378000000000 ]  - [   0.0016243700000000,  0.0000466600000000, -0.0000586100000000 ]  - [  -0.0006171400000000, -0.0000671900000000, -0.0002433200000000 ]  - [   0.0007649200000000, -0.0002170600000000,  0.0003648900000000 ]  - [  -0.0006173100000000, -0.0000674600000000, -0.0002439600000000 ]  - [   0.0007655400000000, -0.0002162300000000,  0.0003646600000000 ]  - [  -0.0006324700000000, -0.0002570000000000, -0.0000466900000000 ]  - [   0.0005863900000000,  0.0002663100000000, -0.0001192600000000 ]  - [  -0.0003422400000000, -0.0000326900000000, -0.0000205400000000 ]  - [   0.0003589300000000,  0.0000544100000000,  0.0000611100000000 ]  - [  -0.0003419800000000, -0.0000330300000000, -0.0000206100000000 ]  - [   0.0003590600000000,  0.0000542000000000,  0.0000609100000000 ]  - [  -0.0016916800000000,  0.0000113200000000,  0.0003749900000000 ]  - [   0.0007909500000000, -0.0001314700000000, -0.0000696100000000 ]  - [  -0.0003321200000000, -0.0000143900000000, -0.0000853500000000 ]  - [   0.0003599600000000,  0.0000215300000000,  0.0000596400000000 ]  - [  -0.0016919100000000,  0.0008950100000000, -0.0006527000000000 ]  - [   0.0007923100000000, -0.0002731100000000,  0.0003371300000000 ]  - [  -0.0016935300000000,  0.0008974000000000, -0.0006569100000000 ]  - [   0.0007904800000000, -0.0002735700000000,  0.0003361500000000 ]  - [  -0.0003323100000000, -0.0000141400000000, -0.0000853600000000 ]  - [   0.0003598500000000,  0.0000219800000000,  0.0000594600000000 ]  - [  -0.0016921700000000,  0.0000108200000000,  0.0003752700000000 ]  - [   0.0007911000000000, -0.0001305900000000, -0.0000704400000000 ]  - [   0.0038822400000000, -0.0082064900000000, -0.0176173500000000 ]  - [   0.0039620500000000, -0.0081082900000000, -0.0175535200000000 ]  - [   0.0042625400000000, -0.0080941900000000, -0.0178601700000000 ]  - [   0.0038877900000000, -0.0082188500000000, -0.0176492700000000 ]  - [   0.0041097000000000, -0.0081197800000000, -0.0176879600000000 ]  - [   0.0036649900000000, -0.0085094800000000, -0.0171889400000000 ]  - [   0.0036301200000000, -0.0088285700000000, -0.0176535500000000 ]  - [   0.0015377100000000, -0.0081049200000000, -0.0180320600000000 ]  - [   0.0039177100000000, -0.0080676200000000, -0.0175505700000000 ]  - [   0.0039074300000000, -0.0081811100000000, -0.0176917300000000 ]  - [   0.0037897900000000, -0.0079702200000000, -0.0172674900000000 ]  - [   0.0080310300000000, -0.0035420200000000, -0.0107971700000000 ]  - [  -0.0038845000000000, -0.0079240200000000,  0.0172377400000000 ]  - [  -0.0042636000000000, -0.0083310900000000,  0.0182675400000000 ]  - [  -0.0041139000000000, -0.0082606400000000,  0.0176241600000000 ]  - [  -0.0039094600000000, -0.0082454600000000,  0.0176589100000000 ]  - [  -0.0039311200000000, -0.0081763400000000,  0.0175617600000000 ]  - [  -0.0039390500000000, -0.0082499000000000,  0.0177488700000000 ]  - [   0.0053075200000000, -0.0015552300000000,  0.0078798500000000 ]  - [  -0.0038036200000000, -0.0071964700000000,  0.0175993500000000 ]  - [  -0.0040478700000000, -0.0082426800000000,  0.0177444100000000 ]  - [  -0.0038784100000000, -0.0081890900000000,  0.0175110500000000 ]  - [  -0.0041089500000000, -0.0082685400000000,  0.0176385200000000 ]  - [  -0.0040922700000000, -0.0081843300000000,  0.0178481900000000 ]  - [   0.0001274100000000,  0.0129306700000000,  0.0246115700000000 ]  - [  -0.0040737700000000,  0.0084389700000000,  0.0180547000000000 ]  - [  -0.0039593300000000,  0.0082276200000000,  0.0176307600000000 ]  - [  -0.0039468400000000,  0.0083423200000000,  0.0177714800000000 ]  - [  -0.0063404900000000,  0.0083067700000000,  0.0172863200000000 ]  - [  -0.0042435700000000,  0.0075688200000000,  0.0176679200000000 ]  - [  -0.0041983800000000,  0.0078994400000000,  0.0181351500000000 ]  - [  -0.0037537800000000,  0.0082897300000000,  0.0176365100000000 ]  - [  -0.0039768600000000,  0.0081915600000000,  0.0176736200000000 ]  - [  -0.0036044200000000,  0.0083157200000000,  0.0174628200000000 ]  - [  -0.0039009000000000,  0.0083019800000000,  0.0177697000000000 ]  - [  -0.0039814800000000,  0.0082041200000000,  0.0177055500000000 ]  - [   0.0037778300000000,  0.0082291300000000, -0.0174769400000000 ]  - [   0.0037573000000000,  0.0081399300000000, -0.0176849900000000 ]  - [   0.0039865700000000,  0.0082220400000000, -0.0178120900000000 ]  - [   0.0038172100000000,  0.0081678100000000, -0.0175770900000000 ]  - [   0.0040746500000000,  0.0092084200000000, -0.0177155700000000 ]  - [   0.0130144500000000,  0.0146937100000000, -0.0271568900000000 ]  - [   0.0039251300000000,  0.0081590900000000, -0.0175749500000000 ]  - [   0.0039343200000000,  0.0082321400000000, -0.0177607700000000 ]  - [   0.0039547700000000,  0.0081637500000000, -0.0176627300000000 ]  - [   0.0037514900000000,  0.0081478600000000, -0.0176989900000000 ]  - [   0.0035996700000000,  0.0080781900000000, -0.0170564200000000 ]  - [   0.0039775800000000,  0.0084844500000000, -0.0180835100000000 ]  - [   0.0012054200000000,  0.0153726800000000, -0.0091616800000000 ]  - [   0.0010643400000000,  0.0134008000000000, -0.0122942400000000 ]  - [  -0.0002981900000000,  0.0159829000000000, -0.0108076600000000 ]  - [  -0.0000119000000000,  0.0159151300000000, -0.0106059300000000 ]  - [   0.0010143100000000,  0.0164855000000000, -0.0112436700000000 ]  - [  -0.0003892700000000,  0.0160755900000000, -0.0104911000000000 ]  - [  -0.0001834600000000,  0.0164883200000000, -0.0109256900000000 ]  - [  -0.0002801000000000,  0.0157682300000000, -0.0104647400000000 ]  - [  -0.0002230900000000,  0.0158047800000000, -0.0108675400000000 ]  - [  -0.0008774400000000,  0.0162328000000000, -0.0106421700000000 ]  - [  -0.0001521600000000,  0.0159869500000000, -0.0107636500000000 ]  - [   0.0000148400000000,  0.0159523100000000, -0.0107497200000000 ]  - [   0.0012626200000000,  0.0182242400000000,  0.0100088800000000 ]  - [  -0.0005124000000000,  0.0167626200000000,  0.0093991500000000 ]  - [   0.0000503500000000,  0.0158800800000000,  0.0107874400000000 ]  - [   0.0002722300000000,  0.0159810800000000,  0.0105895500000000 ]  - [   0.0072043200000000,  0.0109113300000000,  0.0141165900000000 ]  - [   0.0023551400000000,  0.0178368400000000,  0.0114597500000000 ]  - [   0.0002643700000000,  0.0164092700000000,  0.0107395400000000 ]  - [   0.0001911500000000,  0.0159145900000000,  0.0106291100000000 ]  - [   0.0001464700000000,  0.0159445400000000,  0.0107763100000000 ]  - [   0.0001114000000000,  0.0159979500000000,  0.0105098700000000 ]  - [   0.0000027200000000,  0.0159520900000000,  0.0106002900000000 ]  - [   0.0002200800000000,  0.0158567600000000,  0.0107165600000000 ]  - [   0.0003675900000000, -0.0159662200000000,  0.0106248600000000 ]  - [   0.0002025000000000, -0.0159298000000000,  0.0106112100000000 ]  - [  -0.0005268400000000, -0.0156837200000000,  0.0107316800000000 ]  - [   0.0001309600000000, -0.0161118800000000,  0.0105070800000000 ]  - [   0.0000753200000000, -0.0161470200000000,  0.0109095600000000 ]  - [   0.0001687800000000, -0.0154230200000000,  0.0104517500000000 ]  - [  -0.0000335400000000, -0.0158446900000000,  0.0108868800000000 ]  - [   0.0013631400000000, -0.0154340800000000,  0.0101319000000000 ]  - [   0.0003421900000000, -0.0160010100000000,  0.0107686500000000 ]  - [   0.0000547700000000, -0.0159319600000000,  0.0105670800000000 ]  - [   0.0014281300000000, -0.0185058100000000,  0.0090714000000000 ]  - [   0.0015541500000000, -0.0165557100000000,  0.0121996800000000 ]  - [  -0.0001361700000000, -0.0160588600000000, -0.0106590000000000 ]  - [  -0.0003535100000000, -0.0159647600000000, -0.0107750600000000 ]  - [  -0.0002427800000000, -0.0159185100000000, -0.0108640700000000 ]  - [  -0.0002080100000000, -0.0159717000000000, -0.0105987300000000 ]  - [  -0.0001636700000000, -0.0160020200000000, -0.0107449600000000 ]  - [  -0.0000903900000000, -0.0155064800000000, -0.0106357700000000 ]  - [   0.0020179100000000, -0.0140662800000000, -0.0099366400000000 ]  - [   0.0066985300000000, -0.0208272400000000, -0.0073138900000000 ]  - [  -0.0000812700000000, -0.0159361300000000, -0.0107853400000000 ]  - [  -0.0003018000000000, -0.0160378100000000, -0.0105868500000000 ]  - [  -0.0008575500000000, -0.0151597900000000, -0.0119748200000000 ]  - [   0.0009068300000000, -0.0136985500000000, -0.0113762600000000 ]- atom:    1  displacement:    [   0.0000000000000000,  0.0100000000000000,  0.0000000000000000 ]  forces:  - [  -0.0211804400000000, -0.0459866900000000, -0.0074088000000000 ]  - [   0.0000474100000000, -0.0006759500000000,  0.0004528600000000 ]  - [  -0.0000676600000000,  0.0005881000000000,  0.0000439400000000 ]  - [  -0.0002170600000000,  0.0005357400000000, -0.0003351600000000 ]  - [  -0.0000669100000000,  0.0005850100000000,  0.0000444200000000 ]  - [  -0.0002164700000000,  0.0005367700000000, -0.0003347400000000 ]  - [  -0.0002567100000000, -0.0002108900000000, -0.0000225500000000 ]  - [   0.0002660400000000,  0.0002095200000000, -0.0001339600000000 ]  - [  -0.0000327500000000,  0.0000477300000000, -0.0000145700000000 ]  - [   0.0000539900000000,  0.0000119100000000, -0.0000156700000000 ]  - [  -0.0000326400000000,  0.0000473800000000, -0.0000145900000000 ]  - [   0.0000545200000000,  0.0000107100000000, -0.0000160000000000 ]  - [  -0.0008941900000000,  0.0001220300000000,  0.0007235000000000 ]  - [   0.0002733700000000,  0.0002776800000000,  0.0002065000000000 ]  - [   0.0000139200000000,  0.0002126700000000,  0.0000078200000000 ]  - [  -0.0000217900000000,  0.0001952700000000,  0.0000494300000000 ]  - [  -0.0000140000000000,  0.0001210100000000, -0.0006114700000000 ]  - [   0.0001311000000000,  0.0002756100000000, -0.0003311500000000 ]  - [  -0.0000091000000000,  0.0001207200000000, -0.0006131000000000 ]  - [   0.0001299400000000,  0.0002782600000000, -0.0003338300000000 ]  - [   0.0000136900000000,  0.0002124100000000,  0.0000072500000000 ]  - [  -0.0000218500000000,  0.0001951400000000,  0.0000488300000000 ]  - [  -0.0008975200000000,  0.0001199600000000,  0.0007228500000000 ]  - [   0.0002728400000000,  0.0002765500000000,  0.0002049800000000 ]  - [   0.0039698800000000, -0.0082208000000000, -0.0176458800000000 ]  - [   0.0039863400000000, -0.0081226900000000, -0.0176257700000000 ]  - [   0.0037292400000000, -0.0083588000000000, -0.0175349400000000 ]  - [   0.0038972600000000, -0.0082719100000000, -0.0176372600000000 ]  - [   0.0041340400000000, -0.0081616300000000, -0.0175769600000000 ]  - [   0.0039479200000000, -0.0081266200000000, -0.0176008200000000 ]  - [   0.0037755000000000, -0.0083571600000000, -0.0175256500000000 ]  - [   0.0049910900000000, -0.0079964600000000, -0.0176577600000000 ]  - [   0.0040014700000000, -0.0086005700000000, -0.0176923000000000 ]  - [   0.0040065400000000, -0.0083779100000000, -0.0176155100000000 ]  - [   0.0036849700000000, -0.0078350900000000, -0.0177629200000000 ]  - [   0.0102865500000000,  0.0036911600000000, -0.0059259900000000 ]  - [  -0.0039190300000000, -0.0080095600000000,  0.0174192800000000 ]  - [  -0.0043472300000000, -0.0083818600000000,  0.0182214300000000 ]  - [  -0.0040529800000000, -0.0082915700000000,  0.0175341700000000 ]  - [  -0.0039157400000000, -0.0082161700000000,  0.0175444100000000 ]  - [  -0.0039356500000000, -0.0082253200000000,  0.0178473100000000 ]  - [  -0.0039473000000000, -0.0082208300000000,  0.0177606400000000 ]  - [   0.0032353900000000, -0.0013298600000000,  0.0097342800000000 ]  - [  -0.0027118100000000, -0.0093774500000000,  0.0185349800000000 ]  - [  -0.0039969700000000, -0.0084411100000000,  0.0177279000000000 ]  - [  -0.0039415600000000, -0.0083447800000000,  0.0177704400000000 ]  - [  -0.0037105200000000, -0.0080517000000000,  0.0176143900000000 ]  - [  -0.0040094800000000, -0.0082708900000000,  0.0176656600000000 ]  - [   0.0025912400000000,  0.0202337300000000,  0.0297144900000000 ]  - [  -0.0041772200000000,  0.0085719100000000,  0.0175602400000000 ]  - [  -0.0038589500000000,  0.0080301200000000,  0.0177075700000000 ]  - [  -0.0038623900000000,  0.0078092400000000,  0.0176306500000000 ]  - [  -0.0028617800000000,  0.0084052400000000,  0.0176708900000000 ]  - [  -0.0040946400000000,  0.0080445600000000,  0.0177949700000000 ]  - [  -0.0039154400000000,  0.0082835100000000,  0.0177202700000000 ]  - [  -0.0037324600000000,  0.0082466100000000,  0.0177475500000000 ]  - [  -0.0039676100000000,  0.0081383100000000,  0.0176863600000000 ]  - [  -0.0041358900000000,  0.0080514000000000,  0.0177876400000000 ]  - [  -0.0038775700000000,  0.0082869700000000,  0.0176975200000000 ]  - [  -0.0038953200000000,  0.0081893600000000,  0.0176774000000000 ]  - [   0.0038635900000000,  0.0081490600000000, -0.0176595700000000 ]  - [   0.0041541600000000,  0.0083567200000000, -0.0177107300000000 ]  - [   0.0039235100000000,  0.0080648600000000, -0.0175527700000000 ]  - [   0.0038672800000000,  0.0079692300000000, -0.0175943000000000 ]  - [   0.0051445000000000,  0.0070466900000000, -0.0167921300000000 ]  - [   0.0110076800000000,  0.0151019600000000, -0.0255017900000000 ]  - [   0.0039178100000000,  0.0081882000000000, -0.0175635600000000 ]  - [   0.0039298100000000,  0.0081834800000000, -0.0174754800000000 ]  - [   0.0039490100000000,  0.0081934200000000, -0.0177773600000000 ]  - 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