# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/4b53146a-6396-4fe3-9fff-03ba8776ae84/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 Zn4P6N12O / I-43m (217) / materials id 557537](https://mdr.nims.go.jp/datasets/ddc903b8-f71a-4f91-b8b1-cd8e099c3167) ## 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: "I-43m" number: 217 Hall_symbol: "I -4 2 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: - [ -4.011717185000000, 4.011717185000000, 4.011717185000000 ] # a - [ 4.011717185000000, -4.011717185000000, 4.011717185000000 ] # b - [ 4.011717185000000, 4.011717185000000, -4.011717185000000 ] # c points: - symbol: Zn # 1 coordinates: [ 0.296591780000000, 0.296591780000000, 0.296591780000000 ] mass: 65.380000 - symbol: Zn # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.703408220000000 ] mass: 65.380000 - symbol: Zn # 3 coordinates: [ 0.703408220000000, 0.000000000000000, 0.000000000000000 ] mass: 65.380000 - symbol: Zn # 4 coordinates: [ 0.000000000000000, 0.703408220000000, 0.000000000000000 ] mass: 65.380000 - symbol: P # 5 coordinates: [ 0.500000000000000, 0.750000000000000, 0.250000000000000 ] mass: 30.973762 - symbol: P # 6 coordinates: [ 0.500000000000000, 0.250000000000000, 0.750000000000000 ] mass: 30.973762 - symbol: P # 7 coordinates: [ 0.750000000000000, 0.500000000000000, 0.250000000000000 ] mass: 30.973762 - symbol: P # 8 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 30.973762 - symbol: P # 9 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 30.973762 - symbol: P # 10 coordinates: [ 0.250000000000000, 0.500000000000000, 0.750000000000000 ] mass: 30.973762 - symbol: N # 11 coordinates: [ 0.725685160000000, 0.263112370000000, 0.263112370000000 ] mass: 14.006700 - symbol: N # 12 coordinates: [ 0.000000000000000, 0.462572790000000, 0.736887630000000 ] mass: 14.006700 - symbol: N # 13 coordinates: [ 0.537427210000000, 0.537427210000000, 0.274314840000000 ] mass: 14.006700 - symbol: N # 14 coordinates: [ 0.537427210000000, 0.274314840000000, 0.537427210000000 ] mass: 14.006700 - symbol: N # 15 coordinates: [ 0.736887630000000, 0.000000000000000, 0.462572790000000 ] mass: 14.006700 - symbol: N # 16 coordinates: [ 0.000000000000000, 0.736887630000000, 0.462572790000000 ] mass: 14.006700 - symbol: N # 17 coordinates: [ 0.263112370000000, 0.725685160000000, 0.263112370000000 ] mass: 14.006700 - symbol: N # 18 coordinates: [ 0.462572790000000, 0.000000000000000, 0.736887630000000 ] mass: 14.006700 - symbol: N # 19 coordinates: [ 0.462572790000000, 0.736887630000000, 0.000000000000000 ] mass: 14.006700 - symbol: N # 20 coordinates: [ 0.263112370000000, 0.263112370000000, 0.725685160000000 ] mass: 14.006700 - symbol: N # 21 coordinates: [ 0.736887630000000, 0.462572790000000, 0.000000000000000 ] mass: 14.006700 - symbol: N # 22 coordinates: [ 0.274314840000000, 0.537427210000000, 0.537427210000000 ] mass: 14.006700 - symbol: O # 23 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.000000000000000, 0.124634907433037, 0.124634907433037 ] # a* - [ 0.124634907433037, 0.000000000000000, 0.124634907433037 ] # b* - [ 0.124634907433037, 0.124634907433037, 0.000000000000000 ] # c*unit_cell: lattice: - [ 8.023434370000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.023434370000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.023434370000000 ] # c points: - symbol: Zn # 1 coordinates: [ 0.148295890000000, 0.148295890000000, 0.148295890000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 2 coordinates: [ 0.351704110000000, 0.351704110000000, 0.648295890000000 ] mass: 65.380000 reduced_to: 2 - symbol: Zn # 3 coordinates: [ 0.148295890000000, 0.851704110000000, 0.851704110000000 ] mass: 65.380000 reduced_to: 3 - symbol: Zn # 4 coordinates: [ 0.351704110000000, 0.648295890000000, 0.351704110000000 ] mass: 65.380000 reduced_to: 4 - symbol: Zn # 5 coordinates: [ 0.648295890000000, 0.648295890000000, 0.648295890000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 6 coordinates: [ 0.851704110000000, 0.851704110000000, 0.148295890000000 ] mass: 65.380000 reduced_to: 2 - symbol: Zn # 7 coordinates: [ 0.648295890000000, 0.351704110000000, 0.351704110000000 ] mass: 65.380000 reduced_to: 3 - symbol: Zn # 8 coordinates: [ 0.851704110000000, 0.148295890000000, 0.851704110000000 ] mass: 65.380000 reduced_to: 4 - symbol: P # 9 coordinates: [ 0.250000000000000, 0.000000000000000, 0.500000000000000 ] mass: 30.973762 reduced_to: 9 - symbol: P # 10 coordinates: [ 0.250000000000000, 0.500000000000000, 0.000000000000000 ] mass: 30.973762 reduced_to: 10 - symbol: P # 11 coordinates: [ 0.000000000000000, 0.250000000000000, 0.500000000000000 ] mass: 30.973762 reduced_to: 11 - symbol: P # 12 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 30.973762 reduced_to: 12 - symbol: P # 13 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 30.973762 reduced_to: 13 - symbol: P # 14 coordinates: [ 0.500000000000000, 0.250000000000000, 0.000000000000000 ] mass: 30.973762 reduced_to: 14 - symbol: P # 15 coordinates: [ 0.750000000000000, 0.500000000000000, 0.000000000000000 ] mass: 30.973762 reduced_to: 9 - symbol: P # 16 coordinates: [ 0.750000000000000, 0.000000000000000, 0.500000000000000 ] mass: 30.973762 reduced_to: 10 - symbol: P # 17 coordinates: [ 0.500000000000000, 0.750000000000000, 0.000000000000000 ] mass: 30.973762 reduced_to: 11 - symbol: P # 18 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 30.973762 reduced_to: 12 - symbol: P # 19 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 30.973762 reduced_to: 13 - symbol: P # 20 coordinates: [ 0.000000000000000, 0.750000000000000, 0.500000000000000 ] mass: 30.973762 reduced_to: 14 - symbol: N # 21 coordinates: [ 0.900269790000000, 0.362842580000000, 0.362842580000000 ] mass: 14.006700 reduced_to: 21 - symbol: N # 22 coordinates: [ 0.599730210000000, 0.137157420000000, 0.862842580000000 ] mass: 14.006700 reduced_to: 22 - symbol: N # 23 coordinates: [ 0.137157420000000, 0.137157420000000, 0.400269790000000 ] mass: 14.006700 reduced_to: 23 - symbol: N # 24 coordinates: [ 0.137157420000000, 0.400269790000000, 0.137157420000000 ] mass: 14.006700 reduced_to: 24 - symbol: N # 25 coordinates: [ 0.862842580000000, 0.599730210000000, 0.137157420000000 ] mass: 14.006700 reduced_to: 25 - symbol: N # 26 coordinates: [ 0.599730210000000, 0.862842580000000, 0.137157420000000 ] mass: 14.006700 reduced_to: 26 - symbol: N # 27 coordinates: [ 0.362842580000000, 0.900269790000000, 0.362842580000000 ] mass: 14.006700 reduced_to: 27 - symbol: N # 28 coordinates: [ 0.137157420000000, 0.599730210000000, 0.862842580000000 ] mass: 14.006700 reduced_to: 28 - symbol: N # 29 coordinates: [ 0.137157420000000, 0.862842580000000, 0.599730210000000 ] mass: 14.006700 reduced_to: 29 - symbol: N # 30 coordinates: [ 0.362842580000000, 0.362842580000000, 0.900269790000000 ] mass: 14.006700 reduced_to: 30 - symbol: N # 31 coordinates: [ 0.862842580000000, 0.137157420000000, 0.599730210000000 ] mass: 14.006700 reduced_to: 31 - symbol: N # 32 coordinates: [ 0.400269790000000, 0.137157420000000, 0.137157420000000 ] mass: 14.006700 reduced_to: 32 - symbol: N # 33 coordinates: [ 0.400269790000000, 0.862842580000000, 0.862842580000000 ] mass: 14.006700 reduced_to: 21 - symbol: N # 34 coordinates: [ 0.099730210000000, 0.637157420000000, 0.362842580000000 ] mass: 14.006700 reduced_to: 22 - symbol: N # 35 coordinates: [ 0.637157420000000, 0.637157420000000, 0.900269790000000 ] mass: 14.006700 reduced_to: 23 - symbol: N # 36 coordinates: [ 0.637157420000000, 0.900269790000000, 0.637157420000000 ] mass: 14.006700 reduced_to: 24 - symbol: N # 37 coordinates: [ 0.362842580000000, 0.099730210000000, 0.637157420000000 ] mass: 14.006700 reduced_to: 25 - symbol: N # 38 coordinates: [ 0.099730210000000, 0.362842580000000, 0.637157420000000 ] mass: 14.006700 reduced_to: 26 - symbol: N # 39 coordinates: [ 0.862842580000000, 0.400269790000000, 0.862842580000000 ] mass: 14.006700 reduced_to: 27 - symbol: N # 40 coordinates: [ 0.637157420000000, 0.099730210000000, 0.362842580000000 ] mass: 14.006700 reduced_to: 28 - symbol: N # 41 coordinates: [ 0.637157420000000, 0.362842580000000, 0.099730210000000 ] mass: 14.006700 reduced_to: 29 - symbol: N # 42 coordinates: [ 0.862842580000000, 0.862842580000000, 0.400269790000000 ] mass: 14.006700 reduced_to: 30 - symbol: N # 43 coordinates: [ 0.362842580000000, 0.637157420000000, 0.099730210000000 ] mass: 14.006700 reduced_to: 31 - symbol: N # 44 coordinates: [ 0.900269790000000, 0.637157420000000, 0.637157420000000 ] mass: 14.006700 reduced_to: 32 - symbol: O # 45 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 46 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 45supercell: lattice: - [ 8.023434370000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.023434370000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.023434370000000 ] # c points: - symbol: Zn # 1 coordinates: [ 0.148295890000000, 0.148295890000000, 0.148295890000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 2 coordinates: [ 0.351704110000000, 0.351704110000000, 0.648295890000000 ] mass: 65.380000 reduced_to: 2 - symbol: Zn # 3 coordinates: [ 0.148295890000000, 0.851704110000000, 0.851704110000000 ] mass: 65.380000 reduced_to: 3 - symbol: Zn # 4 coordinates: [ 0.351704110000000, 0.648295890000000, 0.351704110000000 ] mass: 65.380000 reduced_to: 4 - symbol: Zn # 5 coordinates: [ 0.648295890000000, 0.648295890000000, 0.648295890000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 6 coordinates: [ 0.851704110000000, 0.851704110000000, 0.148295890000000 ] mass: 65.380000 reduced_to: 2 - symbol: Zn # 7 coordinates: [ 0.648295890000000, 0.351704110000000, 0.351704110000000 ] mass: 65.380000 reduced_to: 3 - symbol: Zn # 8 coordinates: [ 0.851704110000000, 0.148295890000000, 0.851704110000000 ] mass: 65.380000 reduced_to: 4 - symbol: P # 9 coordinates: [ 0.250000000000000, 0.000000000000000, 0.500000000000000 ] mass: 30.973762 reduced_to: 9 - symbol: P # 10 coordinates: [ 0.250000000000000, 0.500000000000000, 0.000000000000000 ] mass: 30.973762 reduced_to: 10 - symbol: P # 11 coordinates: [ 0.000000000000000, 0.250000000000000, 0.500000000000000 ] mass: 30.973762 reduced_to: 11 - symbol: P # 12 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 30.973762 reduced_to: 12 - symbol: P # 13 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 30.973762 reduced_to: 13 - symbol: P # 14 coordinates: [ 0.500000000000000, 0.250000000000000, 0.000000000000000 ] mass: 30.973762 reduced_to: 14 - symbol: P # 15 coordinates: [ 0.750000000000000, 0.500000000000000, 0.000000000000000 ] mass: 30.973762 reduced_to: 9 - symbol: P # 16 coordinates: [ 0.750000000000000, 0.000000000000000, 0.500000000000000 ] mass: 30.973762 reduced_to: 10 - symbol: P # 17 coordinates: [ 0.500000000000000, 0.750000000000000, 0.000000000000000 ] mass: 30.973762 reduced_to: 11 - symbol: P # 18 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 30.973762 reduced_to: 12 - symbol: P # 19 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 30.973762 reduced_to: 13 - symbol: P # 20 coordinates: [ 0.000000000000000, 0.750000000000000, 0.500000000000000 ] mass: 30.973762 reduced_to: 14 - symbol: N # 21 coordinates: [ 0.900269790000000, 0.362842580000000, 0.362842580000000 ] mass: 14.006700 reduced_to: 21 - symbol: N # 22 coordinates: [ 0.599730210000000, 0.137157420000000, 0.862842580000000 ] mass: 14.006700 reduced_to: 22 - symbol: N # 23 coordinates: [ 0.137157420000000, 0.137157420000000, 0.400269790000000 ] mass: 14.006700 reduced_to: 23 - symbol: N # 24 coordinates: [ 0.137157420000000, 0.400269790000000, 0.137157420000000 ] mass: 14.006700 reduced_to: 24 - symbol: N # 25 coordinates: [ 0.862842580000000, 0.599730210000000, 0.137157420000000 ] mass: 14.006700 reduced_to: 25 - 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