# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/dee8b7c1-bcfb-407b-af7a-5f9f9012d223/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 Mg3Al14O24 / Cm (8) / materials id 39003](https://mdr.nims.go.jp/datasets/77c1c3dd-99cc-4177-9f9f-1b49d4ccb4b0)

## 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: "Cm"  number: 8  Hall_symbol: "C -2y"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:  - [     9.309980440000000,    -2.849121530000000,     0.006712260000000 ] # a  - [     9.309980440000000,     2.849121530000000,     0.006712260000000 ] # b  - [    -3.348596250000000,     0.000000000000000,     7.306067340000000 ] # c  points:  - symbol: Al # 1    coordinates: [  0.670174780000000,  0.670174780000000,  0.164584290000000 ]    mass: 26.981539  - symbol: Al # 2    coordinates: [  0.167252770000000,  0.167252770000000,  0.666722070000000 ]    mass: 26.981539  - symbol: Al # 3    coordinates: [  0.995617300000000,  0.995617300000000,  0.500738080000000 ]    mass: 26.981539  - symbol: Al # 4    coordinates: [  0.834658750000000,  0.331121990000000,  0.830886660000000 ]    mass: 26.981539  - symbol: Al # 5    coordinates: [  0.498815090000000,  0.498815090000000,  0.003403220000000 ]    mass: 26.981539  - symbol: Al # 6    coordinates: [  0.334793710000000,  0.334793710000000,  0.837661300000000 ]    mass: 26.981539  - symbol: Al # 7    coordinates: [  0.247194380000000,  0.247194380000000,  0.126164160000000 ]    mass: 26.981539  - symbol: Al # 8    coordinates: [  0.159037240000000,  0.668189900000000,  0.173662090000000 ]    mass: 26.981539  - symbol: Al # 9    coordinates: [  0.331121990000000,  0.834658750000000,  0.830886660000000 ]    mass: 26.981539  - symbol: Al # 10    coordinates: [  0.668189900000000,  0.159037240000000,  0.173662090000000 ]    mass: 26.981539  - symbol: Al # 11    coordinates: [  0.510884380000000,  0.995074780000000,  0.488648770000000 ]    mass: 26.981539  - symbol: Al # 12    coordinates: [  0.418794580000000,  0.418794580000000,  0.539309340000000 ]    mass: 26.981539  - symbol: Al # 13    coordinates: [  0.995074780000000,  0.510884380000000,  0.488648770000000 ]    mass: 26.981539  - symbol: Al # 14    coordinates: [  0.753593800000000,  0.753593800000000,  0.872396320000000 ]    mass: 26.981539  - symbol: Mg # 15    coordinates: [  0.579840440000000,  0.579840440000000,  0.456244510000000 ]    mass: 24.305000  - symbol: Mg # 16    coordinates: [  0.914375240000000,  0.914375240000000,  0.794197000000000 ]    mass: 24.305000  - symbol: Mg # 17    coordinates: [  0.087064570000000,  0.087064570000000,  0.211340660000000 ]    mass: 24.305000  - symbol: O  # 18    coordinates: [  0.673285900000000,  0.673285900000000,  0.403623430000000 ]    mass: 15.999400  - symbol: O  # 19    coordinates: [  0.307614620000000,  0.864862000000000,  0.602979490000000 ]    mass: 15.999400  - symbol: O  # 20    coordinates: [  0.479957340000000,  0.021883880000000,  0.749306090000000 ]    mass: 15.999400  - symbol: O  # 21    coordinates: [  0.180442790000000,  0.180442790000000,  0.450971020000000 ]    mass: 15.999400  - symbol: O  # 22    coordinates: [  0.009561280000000,  0.009561280000000,  0.749555850000000 ]    mass: 15.999400  - symbol: O  # 23    coordinates: [  0.162573860000000,  0.162573860000000,  0.906253330000000 ]    mass: 15.999400  - symbol: O  # 24    coordinates: [  0.021883880000000,  0.479957340000000,  0.749306090000000 ]    mass: 15.999400  - symbol: O  # 25    coordinates: [  0.864862000000000,  0.307614620000000,  0.602979490000000 ]    mass: 15.999400  - symbol: O  # 26    coordinates: [  0.801756570000000,  0.361752370000000,  0.060452430000000 ]    mass: 15.999400  - symbol: O  # 27    coordinates: [  0.635061010000000,  0.196411090000000,  0.932468400000000 ]    mass: 15.999400  - symbol: O  # 28    coordinates: [  0.663260770000000,  0.663260770000000,  0.911886730000000 ]    mass: 15.999400  - symbol: O  # 29    coordinates: [  0.505155200000000,  0.505155200000000,  0.758973310000000 ]    mass: 15.999400  - symbol: O  # 30    coordinates: [  0.488684040000000,  0.488684040000000,  0.223889780000000 ]    mass: 15.999400  - symbol: O  # 31    coordinates: [  0.335090310000000,  0.335090310000000,  0.084635590000000 ]    mass: 15.999400  - symbol: O  # 32    coordinates: [  0.361752370000000,  0.801756570000000,  0.060452430000000 ]    mass: 15.999400  - symbol: O  # 33    coordinates: [  0.196411090000000,  0.635061010000000,  0.932468400000000 ]    mass: 15.999400  - symbol: O  # 34    coordinates: [  0.176788370000000,  0.673799610000000,  0.417446030000000 ]    mass: 15.999400  - symbol: O  # 35    coordinates: [  0.992176340000000,  0.487131380000000,  0.246111180000000 ]    mass: 15.999400  - symbol: O  # 36    coordinates: [  0.990508150000000,  0.990508150000000,  0.258095040000000 ]    mass: 15.999400  - symbol: O  # 37    coordinates: [  0.840156560000000,  0.840156560000000,  0.075663370000000 ]    mass: 15.999400  - symbol: O  # 38    coordinates: [  0.819909120000000,  0.819909120000000,  0.578445000000000 ]    mass: 15.999400  - symbol: O  # 39    coordinates: [  0.673799610000000,  0.176788370000000,  0.417446030000000 ]    mass: 15.999400  - symbol: O  # 40    coordinates: [  0.487131380000000,  0.992176340000000,  0.246111180000000 ]    mass: 15.999400  - symbol: O  # 41    coordinates: [  0.331110450000000,  0.331110450000000,  0.587797050000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [     0.053688064687752,    -0.175492689495769,     0.024606897762752 ] # a*  - [     0.053688064687752,     0.175492689495769,     0.024606897762752 ] # b*  - [    -0.000098649035743,     0.000000000000000,     0.136827326889769 ] # c*unit_cell:  lattice:  - [    18.619960880000001,     0.000000000000000,     0.013424520000000 ] # a  - [     0.000000000000000,     5.698243060000000,     0.000000000000000 ] # b  - [    -3.348596250000000,     0.000000000000000,     7.306067340000000 ] # c  points:  - symbol: Al # 1    coordinates: [  0.670174780000000,  0.000000000000000,  0.164584290000000 ]    mass: 26.981539    reduced_to: 1  - symbol: Al # 2    coordinates: [  0.667252770000000,  0.500000000000000,  0.666722070000000 ]    mass: 26.981539    reduced_to: 2  - symbol: Al # 3    coordinates: [  0.495617300000000,  0.500000000000000,  0.500738080000000 ]    mass: 26.981539    reduced_to: 3  - symbol: Al # 4    coordinates: [  0.582890370000000,  0.748231620000000,  0.830886660000000 ]    mass: 26.981539    reduced_to: 4  - symbol: Al # 5    coordinates: [  0.498815090000000,  0.000000000000000,  0.003403220000000 ]    mass: 26.981539    reduced_to: 5  - symbol: Al # 6    coordinates: [  0.334793710000000,  0.000000000000000,  0.837661300000000 ]    mass: 26.981539    reduced_to: 6  - symbol: Al # 7    coordinates: [  0.747194380000000,  0.500000000000000,  0.126164160000000 ]    mass: 26.981539    reduced_to: 7  - symbol: Al # 8    coordinates: [  0.413613570000000,  0.254576330000000,  0.173662090000000 ]    mass: 26.981539    reduced_to: 8  - symbol: Al # 9    coordinates: [  0.582890370000000,  0.251768380000000,  0.830886660000000 ]    mass: 26.981539    reduced_to: 9  - symbol: Al # 10    coordinates: [  0.413613570000000,  0.745423670000000,  0.173662090000000 ]    mass: 26.981539    reduced_to: 10  - symbol: Al # 11    coordinates: [  0.252979580000000,  0.742095200000000,  0.488648770000000 ]    mass: 26.981539    reduced_to: 11  - symbol: Al # 12    coordinates: [  0.418794580000000,  0.000000000000000,  0.539309340000000 ]    mass: 26.981539    reduced_to: 12  - symbol: Al # 13    coordinates: [  0.252979580000000,  0.257904800000000,  0.488648770000000 ]    mass: 26.981539    reduced_to: 13  - symbol: Al # 14    coordinates: [  0.253593800000000,  0.500000000000000,  0.872396320000000 ]    mass: 26.981539    reduced_to: 14  - symbol: Al # 15    coordinates: [  0.170174780000000,  0.500000000000000,  0.164584290000000 ]    mass: 26.981539    reduced_to: 1  - symbol: Al # 16    coordinates: [  0.167252770000000,  0.000000000000000,  0.666722070000000 ]    mass: 26.981539    reduced_to: 2  - symbol: Al # 17    coordinates: [  0.995617300000000,  0.000000000000000,  0.500738080000000 ]    mass: 26.981539    reduced_to: 3  - symbol: Al # 18    coordinates: [  0.082890370000000,  0.248231620000000,  0.830886660000000 ]    mass: 26.981539    reduced_to: 4  - symbol: Al # 19    coordinates: [  0.998815090000000,  0.500000000000000,  0.003403220000000 ]    mass: 26.981539    reduced_to: 5  - symbol: Al # 20    coordinates: [  0.834793710000000,  0.500000000000000,  0.837661300000000 ]    mass: 26.981539    reduced_to: 6  - symbol: Al # 21    coordinates: [  0.247194380000000,  0.000000000000000,  0.126164160000000 ]    mass: 26.981539    reduced_to: 7  - symbol: Al # 22    coordinates: [  0.913613570000000,  0.754576330000000,  0.173662090000000 ]    mass: 26.981539    reduced_to: 8  - symbol: Al # 23    coordinates: [  0.082890370000000,  0.751768380000000,  0.830886660000000 ]    mass: 26.981539    reduced_to: 9  - symbol: Al # 24    coordinates: [  0.913613570000000,  0.245423670000000,  0.173662090000000 ]    mass: 26.981539    reduced_to: 10  - symbol: Al # 25    coordinates: [  0.752979580000000,  0.242095200000000,  0.488648770000000 ]    mass: 26.981539    reduced_to: 11  - symbol: Al # 26    coordinates: [  0.918794580000000,  0.500000000000000,  0.539309340000000 ]    mass: 26.981539    reduced_to: 12  - symbol: Al # 27    coordinates: [  0.752979580000000,  0.757904800000000,  0.488648770000000 ]    mass: 26.981539    reduced_to: 13  - symbol: Al # 28    coordinates: [  0.753593800000000,  0.000000000000000,  0.872396320000000 ]    mass: 26.981539    reduced_to: 14  - symbol: Mg # 29    coordinates: [  0.579840440000000,  0.000000000000000,  0.456244510000000 ]    mass: 24.305000    reduced_to: 29  - symbol: Mg # 30    coordinates: [  0.414375240000000,  0.500000000000000,  0.794197000000000 ]    mass: 24.305000    reduced_to: 30  - symbol: Mg # 31    coordinates: [  0.587064570000000,  0.500000000000000,  0.211340660000000 ]    mass: 24.305000    reduced_to: 31  - symbol: Mg # 32    coordinates: [  0.079840440000000,  0.500000000000000,  0.456244510000000 ]    mass: 24.305000    reduced_to: 29  - symbol: Mg # 33    coordinates: [  0.914375240000000,  0.000000000000000,  0.794197000000000 ]    mass: 24.305000    reduced_to: 30  - symbol: Mg # 34    coordinates: [  0.087064570000000,  0.000000000000000,  0.211340660000000 ]    mass: 24.305000    reduced_to: 31  - symbol: O  # 35    coordinates: [  0.673285900000000,  0.000000000000000,  0.403623430000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.586238310000000,  0.278623690000000,  0.602979490000000 ]    mass: 15.999400    reduced_to: 36  - symbol: O  # 37    coordinates: [  0.250920610000000,  0.770963270000000,  0.749306090000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.680442790000000,  0.500000000000000,  0.450971020000000 ]    mass: 15.999400    reduced_to: 38  - symbol: O  # 39    coordinates: [  0.509561280000000,  0.500000000000000,  0.749555850000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 40    coordinates: [  0.662573860000000,  0.500000000000000,  0.906253330000000 ]    mass: 15.999400    reduced_to: 40  - symbol: O  # 41    coordinates: [  0.250920610000000,  0.229036730000000,  0.749306090000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.586238310000000,  0.721376310000000,  0.602979490000000 ]    mass: 15.999400    reduced_to: 42  - symbol: O  # 43    coordinates: [  0.581754470000000,  0.779997900000000,  0.060452430000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 44    coordinates: [  0.415736050000000,  0.780675040000000,  0.932468400000000 ]    mass: 15.999400    reduced_to: 44  - symbol: O  # 45    coordinates: [  0.663260770000000,  0.000000000000000,  0.911886730000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 46    coordinates: [  0.505155200000000,  0.000000000000000,  0.758973310000000 ]    mass: 15.999400    reduced_to: 46  - symbol: O  # 47    coordinates: [  0.488684040000000,  0.000000000000000,  0.223889780000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 48    coordinates: [  0.335090310000000,  0.000000000000000,  0.084635590000000 ]    mass: 15.999400    reduced_to: 48  - symbol: O  # 49    coordinates: [  0.581754470000000,  0.220002100000000,  0.060452430000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 50    coordinates: [  0.415736050000000,  0.219324960000000,  0.932468400000000 ]    mass: 15.999400    reduced_to: 50  - symbol: O  # 51    coordinates: [  0.425293990000000,  0.248505620000000,  0.417446030000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 52    coordinates: [  0.739653860000000,  0.747477520000000,  0.246111180000000 ]    mass: 15.999400    reduced_to: 52  - symbol: O  # 53    coordinates: [  0.490508150000000,  0.500000000000000,  0.258095040000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 54    coordinates: [  0.340156560000000,  0.500000000000000,  0.075663370000000 ]    mass: 15.999400    reduced_to: 54  - symbol: O  # 55    coordinates: [  0.319909120000000,  0.500000000000000,  0.578445000000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 56    coordinates: [  0.425293990000000,  0.751494380000000,  0.417446030000000 ]    mass: 15.999400    reduced_to: 56  - symbol: O  # 57    coordinates: [  0.739653860000000,  0.252522480000000,  0.246111180000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 58    coordinates: [  0.331110450000000,  0.000000000000000,  0.587797050000000 ]    mass: 15.999400    reduced_to: 58  - symbol: O  # 59    coordinates: [  0.173285900000000,  0.500000000000000,  0.403623430000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 60    coordinates: [  0.086238310000000,  0.778623690000000,  0.602979490000000 ]    mass: 15.999400    reduced_to: 36  - symbol: O  # 61    coordinates: [  0.750920610000000,  0.270963270000000,  0.749306090000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 62    coordinates: [  0.180442790000000,  0.000000000000000,  0.450971020000000 ]    mass: 15.999400    reduced_to: 38  - symbol: O  # 63    coordinates: [  0.009561280000000,  0.000000000000000,  0.749555850000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 64    coordinates: [  0.162573860000000,  0.000000000000000,  0.906253330000000 ]    mass: 15.999400    reduced_to: 40  - symbol: O  # 65    coordinates: [  0.750920610000000,  0.729036730000000,  0.749306090000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 66    coordinates: [  0.086238310000000,  0.221376310000000,  0.602979490000000 ]    mass: 15.999400    reduced_to: 42  - symbol: O  # 67    coordinates: [  0.081754470000000,  0.279997900000000,  0.060452430000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 68    coordinates: [  0.915736050000000,  0.280675040000000,  0.932468400000000 ]    mass: 15.999400    reduced_to: 44  - symbol: O  # 69    coordinates: [  0.163260770000000,  0.500000000000000,  0.911886730000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 70    coordinates: [  0.005155200000000,  0.500000000000000,  0.758973310000000 ]    mass: 15.999400    reduced_to: 46  - symbol: O  # 71    coordinates: [  0.988684040000000,  0.500000000000000,  0.223889780000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 72    coordinates: [  0.835090310000000,  0.500000000000000,  0.084635590000000 ]    mass: 15.999400    reduced_to: 48  - symbol: O  # 73    coordinates: [  0.081754470000000,  0.720002100000000,  0.060452430000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 74    coordinates: [  0.915736050000000,  0.719324960000000,  0.932468400000000 ]    mass: 15.999400    reduced_to: 50  - symbol: O  # 75    coordinates: [  0.925293990000000,  0.748505620000000,  0.417446030000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 76    coordinates: [  0.239653860000000,  0.247477520000000,  0.246111180000000 ]    mass: 15.999400    reduced_to: 52  - symbol: O  # 77    coordinates: [  0.990508150000000,  0.000000000000000,  0.258095040000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 78    coordinates: [  0.840156560000000,  0.000000000000000,  0.075663370000000 ]    mass: 15.999400    reduced_to: 54  - symbol: O  # 79    coordinates: [  0.819909120000000,  0.000000000000000,  0.578445000000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 80    coordinates: [  0.925293990000000,  0.251494380000000,  0.417446030000000 ]    mass: 15.999400    reduced_to: 56  - symbol: O  # 81    coordinates: [  0.239653860000000,  0.752522480000000,  0.246111180000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 82    coordinates: [  0.831110450000000,  0.500000000000000,  0.587797050000000 ]    mass: 15.999400    reduced_to: 58supercell:  lattice:  - [    18.619960880000001,     0.000000000000000,     0.013424520000000 ] # a  - [     0.000000000000000,     5.698243060000000,     0.000000000000000 ] # b  - [    -3.348596250000000,     0.000000000000000,     7.306067340000000 ] # c  points:  - symbol: Al # 1    coordinates: [  0.670174780000000,  0.000000000000000,  0.164584290000000 ]    mass: 26.981539    reduced_to: 1  - symbol: Al # 2    coordinates: [  0.667252770000000,  0.500000000000000,  0.666722070000000 ]    mass: 26.981539    reduced_to: 2  - symbol: Al # 3    coordinates: [  0.495617300000000,  0.500000000000000,  0.500738080000000 ]    mass: 26.981539    reduced_to: 3  - symbol: Al # 4    coordinates: [  0.582890370000000,  0.748231620000000,  0.830886660000000 ]    mass: 26.981539    reduced_to: 4  - symbol: Al # 5    coordinates: [  0.498815090000000,  0.000000000000000,  0.003403220000000 ]    mass: 26.981539    reduced_to: 5  - symbol: Al # 6    coordinates: [  0.334793710000000,  0.000000000000000,  0.837661300000000 ]    mass: 26.981539    reduced_to: 6  - symbol: Al # 7    coordinates: [  0.747194380000000,  0.500000000000000,  0.126164160000000 ]    mass: 26.981539    reduced_to: 7  - symbol: Al # 8    coordinates: [  0.413613570000000,  0.254576330000000,  0.173662090000000 ]    mass: 26.981539    reduced_to: 8  - symbol: Al # 9    coordinates: [  0.582890370000000,  0.251768380000000,  0.830886660000000 ]    mass: 26.981539    reduced_to: 9  - symbol: Al # 10    coordinates: [  0.413613570000000,  0.745423670000000,  0.173662090000000 ]    mass: 26.981539    reduced_to: 10  - symbol: Al # 11    coordinates: [  0.252979580000000,  0.742095200000000,  0.488648770000000 ]    mass: 26.981539    reduced_to: 11  - symbol: Al # 12    coordinates: [  0.418794580000000,  0.000000000000000,  0.539309340000000 ]    mass: 26.981539    reduced_to: 12  - symbol: Al # 13    coordinates: [  0.252979580000000,  0.257904800000000,  0.488648770000000 ]    mass: 26.981539    reduced_to: 13  - 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