# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/09848ec7-5de3-4eb6-8544-416f9c8d440b/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 Be3P2 / Ia-3 (206) / materials id 567841](https://mdr.nims.go.jp/datasets/b3540833-86a0-48de-afbc-9f1fe3234b00)

## Fulltext

phonopy:  version: 2.17.1  frequency_unit_conversion_factor: 15.633302  symmetry_tolerance: 1.00000e-05  configuration:    save_params: ".true."physical_unit:  atomic_mass: "AMU"  length: "angstrom"  force_constants: "eV/angstrom^2"space_group:  type: "Ia-3"  number: 206  Hall_symbol: "-I 2b 2c 3"primitive_matrix:- [ -0.500000000000000,  0.500000000000000,  0.500000000000000 ]- [  0.500000000000000, -0.500000000000000,  0.500000000000000 ]- [  0.500000000000000,  0.500000000000000, -0.500000000000000 ]supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [    -5.069259435000000,     5.069259435000000,     5.069259435000000 ] # a  - [     5.069259435000000,    -5.069259435000000,     5.069259435000000 ] # b  - [     5.069259435000000,     5.069259435000000,    -5.069259435000000 ] # c  points:  - symbol: Be # 1    coordinates: [  0.996257850000000,  0.504237500000000,  0.248934670000000 ]    mass: 9.012182  - symbol: Be # 2    coordinates: [  0.503742150000000,  0.752676820000000,  0.507979650000000 ]    mass: 9.012182  - symbol: Be # 3    coordinates: [  0.995762500000000,  0.992020350000000,  0.744697170000000 ]    mass: 9.012182  - symbol: Be # 4    coordinates: [  0.755302830000000,  0.747323180000000,  0.251065330000000 ]    mass: 9.012182  - symbol: Be # 5    coordinates: [  0.255302830000000,  0.004237500000000,  0.007979650000000 ]    mass: 9.012182  - symbol: Be # 6    coordinates: [  0.507979650000000,  0.503742150000000,  0.752676820000000 ]    mass: 9.012182  - symbol: Be # 7    coordinates: [  0.748934670000000,  0.244697170000000,  0.252676820000000 ]    mass: 9.012182  - symbol: Be # 8    coordinates: [  0.247323180000000,  0.492020350000000,  0.496257850000000 ]    mass: 9.012182  - symbol: Be # 9    coordinates: [  0.251065330000000,  0.755302830000000,  0.747323180000000 ]    mass: 9.012182  - symbol: Be # 10    coordinates: [  0.495762500000000,  0.751065330000000,  0.003742150000000 ]    mass: 9.012182  - symbol: Be # 11    coordinates: [  0.004237500000000,  0.007979650000000,  0.255302830000000 ]    mass: 9.012182  - symbol: Be # 12    coordinates: [  0.751065330000000,  0.003742150000000,  0.495762500000000 ]    mass: 9.012182  - symbol: Be # 13    coordinates: [  0.244697170000000,  0.252676820000000,  0.748934670000000 ]    mass: 9.012182  - symbol: Be # 14    coordinates: [  0.504237500000000,  0.248934670000000,  0.996257850000000 ]    mass: 9.012182  - symbol: Be # 15    coordinates: [  0.747323180000000,  0.251065330000000,  0.755302830000000 ]    mass: 9.012182  - symbol: Be # 16    coordinates: [  0.252676820000000,  0.748934670000000,  0.244697170000000 ]    mass: 9.012182  - symbol: Be # 17    coordinates: [  0.003742150000000,  0.495762500000000,  0.751065330000000 ]    mass: 9.012182  - symbol: Be # 18    coordinates: [  0.992020350000000,  0.744697170000000,  0.995762500000000 ]    mass: 9.012182  - symbol: Be # 19    coordinates: [  0.744697170000000,  0.995762500000000,  0.992020350000000 ]    mass: 9.012182  - symbol: Be # 20    coordinates: [  0.248934670000000,  0.996257850000000,  0.504237500000000 ]    mass: 9.012182  - symbol: Be # 21    coordinates: [  0.752676820000000,  0.507979650000000,  0.503742150000000 ]    mass: 9.012182  - symbol: Be # 22    coordinates: [  0.492020350000000,  0.496257850000000,  0.247323180000000 ]    mass: 9.012182  - symbol: Be # 23    coordinates: [  0.496257850000000,  0.247323180000000,  0.492020350000000 ]    mass: 9.012182  - symbol: Be # 24    coordinates: [  0.007979650000000,  0.255302830000000,  0.004237500000000 ]    mass: 9.012182  - symbol: P  # 25    coordinates: [  0.250000000000000,  0.245256620000000,  0.995256620000000 ]    mass: 30.973762  - symbol: P  # 26    coordinates: [  0.250000000000000,  0.745256620000000,  0.495256620000000 ]    mass: 30.973762  - symbol: P  # 27    coordinates: [  0.745256620000000,  0.495256620000000,  0.250000000000000 ]    mass: 30.973762  - symbol: P  # 28    coordinates: [  0.750000000000000,  0.754743380000000,  0.004743380000000 ]    mass: 30.973762  - symbol: P  # 29    coordinates: [  0.495256620000000,  0.250000000000000,  0.745256620000000 ]    mass: 30.973762  - symbol: P  # 30    coordinates: [  0.245256620000000,  0.995256620000000,  0.250000000000000 ]    mass: 30.973762  - symbol: P  # 31    coordinates: [  0.995256620000000,  0.250000000000000,  0.245256620000000 ]    mass: 30.973762  - symbol: P  # 32    coordinates: [  0.254743380000000,  0.504743380000000,  0.750000000000000 ]    mass: 30.973762  - symbol: P  # 33    coordinates: [  0.004743380000000,  0.750000000000000,  0.754743380000000 ]    mass: 30.973762  - symbol: P  # 34    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 30.973762  - symbol: P  # 35    coordinates: [  0.754743380000000,  0.004743380000000,  0.750000000000000 ]    mass: 30.973762  - symbol: P  # 36    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 30.973762  - symbol: P  # 37    coordinates: [  0.504743380000000,  0.750000000000000,  0.254743380000000 ]    mass: 30.973762  - symbol: P  # 38    coordinates: [  0.750000000000000,  0.254743380000000,  0.504743380000000 ]    mass: 30.973762  - symbol: P  # 39    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 30.973762  - symbol: P  # 40    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 30.973762  reciprocal_lattice: # without 2pi  - [     0.000000000000000,     0.098633736625871,     0.098633736625871 ] # a*  - [     0.098633736625871,     0.000000000000000,     0.098633736625871 ] # b*  - [     0.098633736625871,     0.098633736625871,     0.000000000000000 ] # c*unit_cell:  lattice:  - [    10.138518870000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    10.138518870000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    10.138518870000000 ] # c  points:  - symbol: Be # 1    coordinates: [  0.878457160000000,  0.370477510000000,  0.625780340000000 ]    mass: 9.012182    reduced_to: 1  - symbol: Be # 2    coordinates: [  0.378457160000000,  0.129522490000000,  0.374219660000000 ]    mass: 9.012182    reduced_to: 2  - symbol: Be # 3    coordinates: [  0.370477510000000,  0.374219660000000,  0.621542840000000 ]    mass: 9.012182    reduced_to: 3  - symbol: Be # 4    coordinates: [  0.121542840000000,  0.129522490000000,  0.625780340000000 ]    mass: 9.012182    reduced_to: 4  - symbol: Be # 5    coordinates: [  0.878457160000000,  0.129522490000000,  0.125780340000000 ]    mass: 9.012182    reduced_to: 5  - symbol: Be # 6    coordinates: [  0.374219660000000,  0.378457160000000,  0.129522490000000 ]    mass: 9.012182    reduced_to: 6  - symbol: Be # 7    coordinates: [  0.874219660000000,  0.378457160000000,  0.370477510000000 ]    mass: 9.012182    reduced_to: 7  - symbol: Be # 8    coordinates: [  0.370477510000000,  0.125780340000000,  0.121542840000000 ]    mass: 9.012182    reduced_to: 8  - symbol: Be # 9    coordinates: [  0.625780340000000,  0.121542840000000,  0.129522490000000 ]    mass: 9.012182    reduced_to: 9  - symbol: Be # 10    coordinates: [  0.129522490000000,  0.874219660000000,  0.621542840000000 ]    mass: 9.012182    reduced_to: 10  - symbol: Be # 11    coordinates: [  0.129522490000000,  0.125780340000000,  0.878457160000000 ]    mass: 9.012182    reduced_to: 11  - symbol: Be # 12    coordinates: [  0.874219660000000,  0.621542840000000,  0.129522490000000 ]    mass: 9.012182    reduced_to: 12  - symbol: Be # 13    coordinates: [  0.378457160000000,  0.370477510000000,  0.874219660000000 ]    mass: 9.012182    reduced_to: 13  - symbol: Be # 14    coordinates: [  0.370477510000000,  0.625780340000000,  0.878457160000000 ]    mass: 9.012182    reduced_to: 14  - symbol: Be # 15    coordinates: [  0.129522490000000,  0.625780340000000,  0.121542840000000 ]    mass: 9.012182    reduced_to: 15  - symbol: Be # 16    coordinates: [  0.370477510000000,  0.874219660000000,  0.378457160000000 ]    mass: 9.012182    reduced_to: 16  - symbol: Be # 17    coordinates: [  0.621542840000000,  0.129522490000000,  0.874219660000000 ]    mass: 9.012182    reduced_to: 17  - symbol: Be # 18    coordinates: [  0.374219660000000,  0.621542840000000,  0.370477510000000 ]    mass: 9.012182    reduced_to: 18  - symbol: Be # 19    coordinates: [  0.621542840000000,  0.370477510000000,  0.374219660000000 ]    mass: 9.012182    reduced_to: 19  - symbol: Be # 20    coordinates: [  0.625780340000000,  0.878457160000000,  0.370477510000000 ]    mass: 9.012182    reduced_to: 20  - symbol: Be # 21    coordinates: [  0.129522490000000,  0.374219660000000,  0.378457160000000 ]    mass: 9.012182    reduced_to: 21  - symbol: Be # 22    coordinates: [  0.125780340000000,  0.121542840000000,  0.370477510000000 ]    mass: 9.012182    reduced_to: 22  - symbol: Be # 23    coordinates: [  0.121542840000000,  0.370477510000000,  0.125780340000000 ]    mass: 9.012182    reduced_to: 23  - symbol: Be # 24    coordinates: [  0.125780340000000,  0.878457160000000,  0.129522490000000 ]    mass: 9.012182    reduced_to: 24  - symbol: Be # 25    coordinates: [  0.378457160000000,  0.870477510000000,  0.125780340000000 ]    mass: 9.012182    reduced_to: 1  - symbol: Be # 26    coordinates: [  0.878457160000000,  0.629522490000000,  0.874219660000000 ]    mass: 9.012182    reduced_to: 2  - symbol: Be # 27    coordinates: [  0.870477510000000,  0.874219660000000,  0.121542840000000 ]    mass: 9.012182    reduced_to: 3  - symbol: Be # 28    coordinates: [  0.621542840000000,  0.629522490000000,  0.125780340000000 ]    mass: 9.012182    reduced_to: 4  - symbol: Be # 29    coordinates: [  0.378457160000000,  0.629522490000000,  0.625780340000000 ]    mass: 9.012182    reduced_to: 5  - symbol: Be # 30    coordinates: [  0.874219660000000,  0.878457160000000,  0.629522490000000 ]    mass: 9.012182    reduced_to: 6  - symbol: Be # 31    coordinates: [  0.374219660000000,  0.878457160000000,  0.870477510000000 ]    mass: 9.012182    reduced_to: 7  - symbol: Be # 32    coordinates: [  0.870477510000000,  0.625780340000000,  0.621542840000000 ]    mass: 9.012182    reduced_to: 8  - symbol: Be # 33    coordinates: [  0.125780340000000,  0.621542840000000,  0.629522490000000 ]    mass: 9.012182    reduced_to: 9  - symbol: Be # 34    coordinates: [  0.629522490000000,  0.374219660000000,  0.121542840000000 ]    mass: 9.012182    reduced_to: 10  - symbol: Be # 35    coordinates: [  0.629522490000000,  0.625780340000000,  0.378457160000000 ]    mass: 9.012182    reduced_to: 11  - symbol: Be # 36    coordinates: [  0.374219660000000,  0.121542840000000,  0.629522490000000 ]    mass: 9.012182    reduced_to: 12  - symbol: Be # 37    coordinates: [  0.878457160000000,  0.870477510000000,  0.374219660000000 ]    mass: 9.012182    reduced_to: 13  - symbol: Be # 38    coordinates: [  0.870477510000000,  0.125780340000000,  0.378457160000000 ]    mass: 9.012182    reduced_to: 14  - symbol: Be # 39    coordinates: [  0.629522490000000,  0.125780340000000,  0.621542840000000 ]    mass: 9.012182    reduced_to: 15  - symbol: Be # 40    coordinates: [  0.870477510000000,  0.374219660000000,  0.878457160000000 ]    mass: 9.012182    reduced_to: 16  - symbol: Be # 41    coordinates: [  0.121542840000000,  0.629522490000000,  0.374219660000000 ]    mass: 9.012182    reduced_to: 17  - symbol: Be # 42    coordinates: [  0.874219660000000,  0.121542840000000,  0.870477510000000 ]    mass: 9.012182    reduced_to: 18  - symbol: Be # 43    coordinates: [  0.121542840000000,  0.870477510000000,  0.874219660000000 ]    mass: 9.012182    reduced_to: 19  - symbol: Be # 44    coordinates: [  0.125780340000000,  0.378457160000000,  0.870477510000000 ]    mass: 9.012182    reduced_to: 20  - symbol: Be # 45    coordinates: [  0.629522490000000,  0.874219660000000,  0.878457160000000 ]    mass: 9.012182    reduced_to: 21  - symbol: Be # 46    coordinates: [  0.625780340000000,  0.621542840000000,  0.870477510000000 ]    mass: 9.012182    reduced_to: 22  - symbol: Be # 47    coordinates: [  0.621542840000000,  0.870477510000000,  0.625780340000000 ]    mass: 9.012182    reduced_to: 23  - symbol: Be # 48    coordinates: [  0.625780340000000,  0.378457160000000,  0.629522490000000 ]    mass: 9.012182    reduced_to: 24  - symbol: P  # 49    coordinates: [  0.495256620000000,  0.500000000000000,  0.750000000000000 ]    mass: 30.973762    reduced_to: 49  - symbol: P  # 50    coordinates: [  0.495256620000000,  0.000000000000000,  0.250000000000000 ]    mass: 30.973762    reduced_to: 50  - symbol: P  # 51    coordinates: [  0.000000000000000,  0.250000000000000,  0.495256620000000 ]    mass: 30.973762    reduced_to: 51  - symbol: P  # 52    coordinates: [  0.004743380000000,  0.000000000000000,  0.750000000000000 ]    mass: 30.973762    reduced_to: 52  - symbol: P  # 53    coordinates: [  0.250000000000000,  0.495256620000000,  0.000000000000000 ]    mass: 30.973762    reduced_to: 53  - symbol: P  # 54    coordinates: [  0.500000000000000,  0.750000000000000,  0.495256620000000 ]    mass: 30.973762    reduced_to: 54  - symbol: P  # 55    coordinates: [  0.750000000000000,  0.495256620000000,  0.500000000000000 ]    mass: 30.973762    reduced_to: 55  - symbol: P  # 56    coordinates: [  0.500000000000000,  0.250000000000000,  0.004743380000000 ]    mass: 30.973762    reduced_to: 56  - symbol: P  # 57    coordinates: [  0.750000000000000,  0.004743380000000,  0.000000000000000 ]    mass: 30.973762    reduced_to: 57  - symbol: P  # 58    coordinates: [  0.250000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 30.973762    reduced_to: 58  - symbol: P  # 59    coordinates: [  0.000000000000000,  0.750000000000000,  0.004743380000000 ]    mass: 30.973762    reduced_to: 59  - symbol: P  # 60    coordinates: [  0.750000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 30.973762    reduced_to: 60  - symbol: P  # 61    coordinates: [  0.250000000000000,  0.004743380000000,  0.500000000000000 ]    mass: 30.973762    reduced_to: 61  - symbol: P  # 62    coordinates: [  0.004743380000000,  0.500000000000000,  0.250000000000000 ]    mass: 30.973762    reduced_to: 62  - symbol: P  # 63    coordinates: [  0.750000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 30.973762    reduced_to: 63  - symbol: P  # 64    coordinates: [  0.250000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 30.973762    reduced_to: 64  - symbol: P  # 65    coordinates: [  0.995256620000000,  0.000000000000000,  0.250000000000000 ]    mass: 30.973762    reduced_to: 49  - symbol: P  # 66    coordinates: [  0.995256620000000,  0.500000000000000,  0.750000000000000 ]    mass: 30.973762    reduced_to: 50  - symbol: P  # 67    coordinates: [  0.500000000000000,  0.750000000000000,  0.995256620000000 ]    mass: 30.973762    reduced_to: 51  - symbol: P  # 68    coordinates: [  0.504743380000000,  0.500000000000000,  0.250000000000000 ]    mass: 30.973762    reduced_to: 52  - symbol: P  # 69    coordinates: [  0.750000000000000,  0.995256620000000,  0.500000000000000 ]    mass: 30.973762    reduced_to: 53  - symbol: P  # 70    coordinates: [  0.000000000000000,  0.250000000000000,  0.995256620000000 ]    mass: 30.973762    reduced_to: 54  - symbol: P  # 71    coordinates: [  0.250000000000000,  0.995256620000000,  0.000000000000000 ]    mass: 30.973762    reduced_to: 55  - symbol: P  # 72    coordinates: [  0.000000000000000,  0.750000000000000,  0.504743380000000 ]    mass: 30.973762    reduced_to: 56  - symbol: P  # 73    coordinates: [  0.250000000000000,  0.504743380000000,  0.500000000000000 ]    mass: 30.973762    reduced_to: 57  - symbol: P  # 74    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 30.973762    reduced_to: 58  - symbol: P  # 75    coordinates: [  0.500000000000000,  0.250000000000000,  0.504743380000000 ]    mass: 30.973762    reduced_to: 59  - symbol: P  # 76    coordinates: [  0.250000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 30.973762    reduced_to: 60  - symbol: P  # 77    coordinates: [  0.750000000000000,  0.504743380000000,  0.000000000000000 ]    mass: 30.973762    reduced_to: 61  - symbol: P  # 78    coordinates: [  0.504743380000000,  0.000000000000000,  0.750000000000000 ]    mass: 30.973762    reduced_to: 62  - symbol: P  # 79    coordinates: [  0.250000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 30.973762    reduced_to: 63  - symbol: P  # 80    coordinates: [  0.750000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 30.973762    reduced_to: 64supercell:  lattice:  - [    10.138518870000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    10.138518870000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    10.138518870000000 ] # c  points:  - symbol: Be # 1    coordinates: [  0.878457160000000,  0.370477510000000,  0.625780340000000 ]    mass: 9.012182    reduced_to: 1  - symbol: Be # 2    coordinates: [  0.378457160000000,  0.129522490000000,  0.374219660000000 ]    mass: 9.012182    reduced_to: 2  - symbol: Be # 3    coordinates: [  0.370477510000000,  0.374219660000000,  0.621542840000000 ]    mass: 9.012182    reduced_to: 3  - symbol: Be # 4    coordinates: [  0.121542840000000,  0.129522490000000,  0.625780340000000 ]    mass: 9.012182    reduced_to: 4  - symbol: Be # 5    coordinates: [  0.878457160000000,  0.129522490000000,  0.125780340000000 ]    mass: 9.012182    reduced_to: 5  - symbol: Be # 6    coordinates: [  0.374219660000000,  0.378457160000000,  0.129522490000000 ]    mass: 9.012182    reduced_to: 6  - symbol: Be # 7    coordinates: [  0.874219660000000,  0.378457160000000,  0.370477510000000 ]    mass: 9.012182    reduced_to: 7  - symbol: Be # 8    coordinates: [  0.370477510000000,  0.125780340000000,  0.121542840000000 ]    mass: 9.012182    reduced_to: 8  - symbol: Be # 9    coordinates: [  0.625780340000000,  0.121542840000000,  0.129522490000000 ]    mass: 9.012182    reduced_to: 9  - symbol: Be # 10    coordinates: [  0.129522490000000,  0.874219660000000,  0.621542840000000 ]    mass: 9.012182    reduced_to: 10  - symbol: Be # 11    coordinates: [  0.129522490000000,  0.125780340000000,  0.878457160000000 ]    mass: 9.012182    reduced_to: 11  - symbol: Be # 12    coordinates: [  0.874219660000000,  0.621542840000000,  0.129522490000000 ]    mass: 9.012182    reduced_to: 12  - symbol: Be # 13    coordinates: [  0.378457160000000,  0.370477510000000,  0.874219660000000 ]    mass: 9.012182    reduced_to: 13  - symbol: Be # 14    coordinates: [  0.370477510000000,  0.625780340000000,  0.878457160000000 ]    mass: 9.012182    reduced_to: 14  - symbol: Be # 15    coordinates: [  0.129522490000000,  0.625780340000000,  0.121542840000000 ]    mass: 9.012182    reduced_to: 15  - symbol: Be # 16    coordinates: [  0.370477510000000,  0.874219660000000,  0.378457160000000 ]    mass: 9.012182    reduced_to: 16  - 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