# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/804e3dfa-8a79-40b6-b866-09502bd018cc/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 Th6CBr14 / Cmce (64) / materials id 28168](https://mdr.nims.go.jp/datasets/d8780221-2fd8-4486-a2dd-b3e0f31e41e3)

## 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: "Cmce"  number: 64  Hall_symbol: "-C 2bc 2"primitive_matrix:- [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]- [ -0.500000000000000,  0.500000000000000,  0.000000000000000 ]- [  0.000000000000000,  0.000000000000000,  1.000000000000000 ]supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     7.920512100000000,    -7.099065810000000,     0.000000000000000 ] # a  - [     7.920512100000000,     7.099065810000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    13.044152100000000 ] # c  points:  - symbol: C  # 1    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 12.010700  - symbol: C  # 2    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 12.010700  - symbol: Br # 3    coordinates: [  0.906237270000000,  0.593762730000000,  0.750000000000000 ]    mass: 79.904000  - symbol: Br # 4    coordinates: [  0.593762730000000,  0.906237270000000,  0.250000000000000 ]    mass: 79.904000  - symbol: Br # 5    coordinates: [  0.093762730000000,  0.406237270000000,  0.250000000000000 ]    mass: 79.904000  - symbol: Br # 6    coordinates: [  0.406237270000000,  0.093762730000000,  0.750000000000000 ]    mass: 79.904000  - symbol: Br # 7    coordinates: [  0.124599750000000,  0.621474090000000,  0.009081930000000 ]    mass: 79.904000  - symbol: Br # 8    coordinates: [  0.375400250000000,  0.878525910000000,  0.509081930000000 ]    mass: 79.904000  - symbol: Br # 9    coordinates: [  0.878525910000000,  0.375400250000000,  0.490918070000000 ]    mass: 79.904000  - symbol: Br # 10    coordinates: [  0.621474090000000,  0.124599750000000,  0.990918070000000 ]    mass: 79.904000  - symbol: Br # 11    coordinates: [  0.875400250000000,  0.378525910000000,  0.990918070000000 ]    mass: 79.904000  - symbol: Br # 12    coordinates: [  0.624599750000000,  0.121474090000000,  0.490918070000000 ]    mass: 79.904000  - symbol: Br # 13    coordinates: [  0.283202360000000,  0.462361160000000,  0.747827000000000 ]    mass: 79.904000  - symbol: Br # 14    coordinates: [  0.216797640000000,  0.037638840000000,  0.247827000000000 ]    mass: 79.904000  - symbol: Br # 15    coordinates: [  0.037638840000000,  0.216797640000000,  0.752173000000000 ]    mass: 79.904000  - symbol: Br # 16    coordinates: [  0.462361160000000,  0.283202360000000,  0.252173000000000 ]    mass: 79.904000  - symbol: Br # 17    coordinates: [  0.716797640000000,  0.537638840000000,  0.252173000000000 ]    mass: 79.904000  - symbol: Br # 18    coordinates: [  0.783202360000000,  0.962361160000000,  0.752173000000000 ]    mass: 79.904000  - symbol: Br # 19    coordinates: [  0.962361160000000,  0.783202360000000,  0.247827000000000 ]    mass: 79.904000  - symbol: Br # 20    coordinates: [  0.537638840000000,  0.716797640000000,  0.747827000000000 ]    mass: 79.904000  - symbol: Br # 21    coordinates: [  0.158631870000000,  0.841368130000000,  0.767132270000000 ]    mass: 79.904000  - symbol: Br # 22    coordinates: [  0.341368130000000,  0.658631870000000,  0.267132270000000 ]    mass: 79.904000  - symbol: Br # 23    coordinates: [  0.658631870000000,  0.341368130000000,  0.732867730000000 ]    mass: 79.904000  - symbol: Br # 24    coordinates: [  0.841368130000000,  0.158631870000000,  0.232867730000000 ]    mass: 79.904000  - symbol: Br # 25    coordinates: [  0.243744200000000,  0.243744200000000,  0.000000000000000 ]    mass: 79.904000  - symbol: Br # 26    coordinates: [  0.256255800000000,  0.256255800000000,  0.500000000000000 ]    mass: 79.904000  - symbol: Br # 27    coordinates: [  0.756255800000000,  0.756255800000000,  0.000000000000000 ]    mass: 79.904000  - symbol: Br # 28    coordinates: [  0.743744200000000,  0.743744200000000,  0.500000000000000 ]    mass: 79.904000  - symbol: Br # 29    coordinates: [  0.378525910000000,  0.875400250000000,  0.009081930000000 ]    mass: 79.904000  - symbol: Br # 30    coordinates: [  0.121474090000000,  0.624599750000000,  0.509081930000000 ]    mass: 79.904000  - symbol: Th # 31    coordinates: [  0.649425090000000,  0.350574910000000,  0.107688310000000 ]    mass: 232.038060  - symbol: Th # 32    coordinates: [  0.850574910000000,  0.149425090000000,  0.607688310000000 ]    mass: 232.038060  - symbol: Th # 33    coordinates: [  0.149425090000000,  0.850574910000000,  0.392311690000000 ]    mass: 232.038060  - symbol: Th # 34    coordinates: [  0.350574910000000,  0.649425090000000,  0.892311690000000 ]    mass: 232.038060  - symbol: Th # 35    coordinates: [  0.688357870000000,  0.545517810000000,  0.882479600000000 ]    mass: 232.038060  - symbol: Th # 36    coordinates: [  0.811642130000000,  0.954482190000000,  0.382479600000000 ]    mass: 232.038060  - symbol: Th # 37    coordinates: [  0.954482190000000,  0.811642130000000,  0.617520400000000 ]    mass: 232.038060  - symbol: Th # 38    coordinates: [  0.545517810000000,  0.688357870000000,  0.117520400000000 ]    mass: 232.038060  - symbol: Th # 39    coordinates: [  0.311642130000000,  0.454482190000000,  0.117520400000000 ]    mass: 232.038060  - symbol: Th # 40    coordinates: [  0.188357870000000,  0.045517810000000,  0.617520400000000 ]    mass: 232.038060  - symbol: Th # 41    coordinates: [  0.045517810000000,  0.188357870000000,  0.382479600000000 ]    mass: 232.038060  - symbol: Th # 42    coordinates: [  0.454482190000000,  0.311642130000000,  0.882479600000000 ]    mass: 232.038060  reciprocal_lattice: # without 2pi  - [     0.063127231381920,    -0.070431802350062,     0.000000000000000 ] # a*  - [     0.063127231381920,     0.070431802350062,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.076662706194602 ] # c*unit_cell:  lattice:  - [    15.841024200000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    14.198131620000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    13.044152100000000 ] # c  points:  - symbol: C  # 1    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 12.010700    reduced_to: 1  - symbol: C  # 2    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 12.010700    reduced_to: 2  - symbol: C  # 3    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 12.010700    reduced_to: 1  - symbol: C  # 4    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 12.010700    reduced_to: 2  - symbol: Br # 5    coordinates: [  0.250000000000000,  0.343762730000000,  0.750000000000000 ]    mass: 79.904000    reduced_to: 5  - symbol: Br # 6    coordinates: [  0.250000000000000,  0.656237270000000,  0.250000000000000 ]    mass: 79.904000    reduced_to: 6  - symbol: Br # 7    coordinates: [  0.750000000000000,  0.656237270000000,  0.250000000000000 ]    mass: 79.904000    reduced_to: 7  - symbol: Br # 8    coordinates: [  0.750000000000000,  0.343762730000000,  0.750000000000000 ]    mass: 79.904000    reduced_to: 8  - symbol: Br # 9    coordinates: [  0.873036920000000,  0.748437170000000,  0.009081930000000 ]    mass: 79.904000    reduced_to: 9  - symbol: Br # 10    coordinates: [  0.126963080000000,  0.751562830000000,  0.509081930000000 ]    mass: 79.904000    reduced_to: 10  - symbol: Br # 11    coordinates: [  0.126963080000000,  0.248437170000000,  0.490918070000000 ]    mass: 79.904000    reduced_to: 11  - symbol: Br # 12    coordinates: [  0.873036920000000,  0.251562830000000,  0.990918070000000 ]    mass: 79.904000    reduced_to: 12  - symbol: Br # 13    coordinates: [  0.126963080000000,  0.251562830000000,  0.990918070000000 ]    mass: 79.904000    reduced_to: 13  - symbol: Br # 14    coordinates: [  0.873036920000000,  0.248437170000000,  0.490918070000000 ]    mass: 79.904000    reduced_to: 14  - symbol: Br # 15    coordinates: [  0.872781760000000,  0.589579400000000,  0.747827000000000 ]    mass: 79.904000    reduced_to: 15  - symbol: Br # 16    coordinates: [  0.627218240000000,  0.410420600000000,  0.247827000000000 ]    mass: 79.904000    reduced_to: 16  - symbol: Br # 17    coordinates: [  0.627218240000000,  0.589579400000000,  0.752173000000000 ]    mass: 79.904000    reduced_to: 17  - symbol: Br # 18    coordinates: [  0.872781760000000,  0.410420600000000,  0.252173000000000 ]    mass: 79.904000    reduced_to: 18  - symbol: Br # 19    coordinates: [  0.127218240000000,  0.410420600000000,  0.252173000000000 ]    mass: 79.904000    reduced_to: 19  - symbol: Br # 20    coordinates: [  0.372781760000000,  0.589579400000000,  0.752173000000000 ]    mass: 79.904000    reduced_to: 20  - symbol: Br # 21    coordinates: [  0.372781760000000,  0.410420600000000,  0.247827000000000 ]    mass: 79.904000    reduced_to: 21  - symbol: Br # 22    coordinates: [  0.127218240000000,  0.589579400000000,  0.747827000000000 ]    mass: 79.904000    reduced_to: 22  - symbol: Br # 23    coordinates: [  0.000000000000000,  0.841368130000000,  0.767132270000000 ]    mass: 79.904000    reduced_to: 23  - symbol: Br # 24    coordinates: [  0.000000000000000,  0.658631870000000,  0.267132270000000 ]    mass: 79.904000    reduced_to: 24  - symbol: Br # 25    coordinates: [  0.000000000000000,  0.341368130000000,  0.732867730000000 ]    mass: 79.904000    reduced_to: 25  - symbol: Br # 26    coordinates: [  0.000000000000000,  0.158631870000000,  0.232867730000000 ]    mass: 79.904000    reduced_to: 26  - symbol: Br # 27    coordinates: [  0.743744200000000,  0.500000000000000,  0.000000000000000 ]    mass: 79.904000    reduced_to: 27  - symbol: Br # 28    coordinates: [  0.756255800000000,  0.500000000000000,  0.500000000000000 ]    mass: 79.904000    reduced_to: 28  - symbol: Br # 29    coordinates: [  0.256255800000000,  0.500000000000000,  0.000000000000000 ]    mass: 79.904000    reduced_to: 29  - symbol: Br # 30    coordinates: [  0.243744200000000,  0.500000000000000,  0.500000000000000 ]    mass: 79.904000    reduced_to: 30  - symbol: Br # 31    coordinates: [  0.126963080000000,  0.748437170000000,  0.009081930000000 ]    mass: 79.904000    reduced_to: 31  - symbol: Br # 32    coordinates: [  0.873036920000000,  0.751562830000000,  0.509081930000000 ]    mass: 79.904000    reduced_to: 32  - symbol: Br # 33    coordinates: [  0.750000000000000,  0.843762730000000,  0.750000000000000 ]    mass: 79.904000    reduced_to: 5  - symbol: Br # 34    coordinates: [  0.750000000000000,  0.156237270000000,  0.250000000000000 ]    mass: 79.904000    reduced_to: 6  - symbol: Br # 35    coordinates: [  0.250000000000000,  0.156237270000000,  0.250000000000000 ]    mass: 79.904000    reduced_to: 7  - symbol: Br # 36    coordinates: [  0.250000000000000,  0.843762730000000,  0.750000000000000 ]    mass: 79.904000    reduced_to: 8  - symbol: Br # 37    coordinates: [  0.373036920000000,  0.248437170000000,  0.009081930000000 ]    mass: 79.904000    reduced_to: 9  - symbol: Br # 38    coordinates: [  0.626963080000000,  0.251562830000000,  0.509081930000000 ]    mass: 79.904000    reduced_to: 10  - symbol: Br # 39    coordinates: [  0.626963080000000,  0.748437170000000,  0.490918070000000 ]    mass: 79.904000    reduced_to: 11  - symbol: Br # 40    coordinates: [  0.373036920000000,  0.751562830000000,  0.990918070000000 ]    mass: 79.904000    reduced_to: 12  - symbol: Br # 41    coordinates: [  0.626963080000000,  0.751562830000000,  0.990918070000000 ]    mass: 79.904000    reduced_to: 13  - symbol: Br # 42    coordinates: [  0.373036920000000,  0.748437170000000,  0.490918070000000 ]    mass: 79.904000    reduced_to: 14  - symbol: Br # 43    coordinates: [  0.372781760000000,  0.089579400000000,  0.747827000000000 ]    mass: 79.904000    reduced_to: 15  - symbol: Br # 44    coordinates: [  0.127218240000000,  0.910420600000000,  0.247827000000000 ]    mass: 79.904000    reduced_to: 16  - symbol: Br # 45    coordinates: [  0.127218240000000,  0.089579400000000,  0.752173000000000 ]    mass: 79.904000    reduced_to: 17  - symbol: Br # 46    coordinates: [  0.372781760000000,  0.910420600000000,  0.252173000000000 ]    mass: 79.904000    reduced_to: 18  - symbol: Br # 47    coordinates: [  0.627218240000000,  0.910420600000000,  0.252173000000000 ]    mass: 79.904000    reduced_to: 19  - symbol: Br # 48    coordinates: [  0.872781760000000,  0.089579400000000,  0.752173000000000 ]    mass: 79.904000    reduced_to: 20  - symbol: Br # 49    coordinates: [  0.872781760000000,  0.910420600000000,  0.247827000000000 ]    mass: 79.904000    reduced_to: 21  - symbol: Br # 50    coordinates: [  0.627218240000000,  0.089579400000000,  0.747827000000000 ]    mass: 79.904000    reduced_to: 22  - symbol: Br # 51    coordinates: [  0.500000000000000,  0.341368130000000,  0.767132270000000 ]    mass: 79.904000    reduced_to: 23  - symbol: Br # 52    coordinates: [  0.500000000000000,  0.158631870000000,  0.267132270000000 ]    mass: 79.904000    reduced_to: 24  - symbol: Br # 53    coordinates: [  0.500000000000000,  0.841368130000000,  0.732867730000000 ]    mass: 79.904000    reduced_to: 25  - symbol: Br # 54    coordinates: [  0.500000000000000,  0.658631870000000,  0.232867730000000 ]    mass: 79.904000    reduced_to: 26  - symbol: Br # 55    coordinates: [  0.243744200000000,  0.000000000000000,  0.000000000000000 ]    mass: 79.904000    reduced_to: 27  - symbol: Br # 56    coordinates: [  0.256255800000000,  0.000000000000000,  0.500000000000000 ]    mass: 79.904000    reduced_to: 28  - symbol: Br # 57    coordinates: [  0.756255800000000,  0.000000000000000,  0.000000000000000 ]    mass: 79.904000    reduced_to: 29  - symbol: Br # 58    coordinates: [  0.743744200000000,  0.000000000000000,  0.500000000000000 ]    mass: 79.904000    reduced_to: 30  - symbol: Br # 59    coordinates: [  0.626963080000000,  0.248437170000000,  0.009081930000000 ]    mass: 79.904000    reduced_to: 31  - symbol: Br # 60    coordinates: [  0.373036920000000,  0.251562830000000,  0.509081930000000 ]    mass: 79.904000    reduced_to: 32  - symbol: Th # 61    coordinates: [  0.000000000000000,  0.350574910000000,  0.107688310000000 ]    mass: 232.038060    reduced_to: 61  - symbol: Th # 62    coordinates: [  0.000000000000000,  0.149425090000000,  0.607688310000000 ]    mass: 232.038060    reduced_to: 62  - symbol: Th # 63    coordinates: [  0.000000000000000,  0.850574910000000,  0.392311690000000 ]    mass: 232.038060    reduced_to: 63  - symbol: Th # 64    coordinates: [  0.000000000000000,  0.649425090000000,  0.892311690000000 ]    mass: 232.038060    reduced_to: 64  - symbol: Th # 65    coordinates: [  0.116937840000000,  0.428579970000000,  0.882479600000000 ]    mass: 232.038060    reduced_to: 65  - symbol: Th # 66    coordinates: [  0.383062160000000,  0.571420030000000,  0.382479600000000 ]    mass: 232.038060    reduced_to: 66  - symbol: Th # 67    coordinates: [  0.383062160000000,  0.428579970000000,  0.617520400000000 ]    mass: 232.038060    reduced_to: 67  - symbol: Th # 68    coordinates: [  0.116937840000000,  0.571420030000000,  0.117520400000000 ]    mass: 232.038060    reduced_to: 68  - symbol: Th # 69    coordinates: [  0.883062160000000,  0.571420030000000,  0.117520400000000 ]    mass: 232.038060    reduced_to: 69  - symbol: Th # 70    coordinates: [  0.616937840000000,  0.428579970000000,  0.617520400000000 ]    mass: 232.038060    reduced_to: 70  - symbol: Th # 71    coordinates: [  0.616937840000000,  0.571420030000000,  0.382479600000000 ]    mass: 232.038060    reduced_to: 71  - symbol: Th # 72    coordinates: [  0.883062160000000,  0.428579970000000,  0.882479600000000 ]    mass: 232.038060    reduced_to: 72  - symbol: Th # 73    coordinates: [  0.500000000000000,  0.850574910000000,  0.107688310000000 ]    mass: 232.038060    reduced_to: 61  - symbol: Th # 74    coordinates: [  0.500000000000000,  0.649425090000000,  0.607688310000000 ]    mass: 232.038060    reduced_to: 62  - symbol: Th # 75    coordinates: [  0.500000000000000,  0.350574910000000,  0.392311690000000 ]    mass: 232.038060    reduced_to: 63  - symbol: Th # 76    coordinates: [  0.500000000000000,  0.149425090000000,  0.892311690000000 ]    mass: 232.038060    reduced_to: 64  - symbol: Th # 77    coordinates: [  0.616937840000000,  0.928579970000000,  0.882479600000000 ]    mass: 232.038060    reduced_to: 65  - symbol: Th # 78    coordinates: [  0.883062160000000,  0.071420030000000,  0.382479600000000 ]    mass: 232.038060    reduced_to: 66  - symbol: Th # 79    coordinates: [  0.883062160000000,  0.928579970000000,  0.617520400000000 ]    mass: 232.038060    reduced_to: 67  - symbol: Th # 80    coordinates: [  0.616937840000000,  0.071420030000000,  0.117520400000000 ]    mass: 232.038060    reduced_to: 68  - symbol: Th # 81    coordinates: [  0.383062160000000,  0.071420030000000,  0.117520400000000 ]    mass: 232.038060    reduced_to: 69  - symbol: Th # 82    coordinates: [  0.116937840000000,  0.928579970000000,  0.617520400000000 ]    mass: 232.038060    reduced_to: 70  - symbol: Th # 83    coordinates: [  0.116937840000000,  0.071420030000000,  0.382479600000000 ]    mass: 232.038060    reduced_to: 71  - symbol: Th # 84    coordinates: [  0.383062160000000,  0.928579970000000,  0.882479600000000 ]    mass: 232.038060    reduced_to: 72supercell:  lattice:  - [    15.841024200000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    14.198131620000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    13.044152100000000 ] # c  points:  - symbol: C  # 1    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 12.010700    reduced_to: 1  - symbol: C  # 2    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 12.010700    reduced_to: 2  - 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