# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/9a54620e-ff07-463f-8cd8-034aee395242/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 Si3N4 / P31c (159) / materials id 2245](https://mdr.nims.go.jp/datasets/c539a9e3-6d1d-48ea-84bb-03790095ffbf) ## 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: "P31c" number: 159 Hall_symbol: "P 3 -2c"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 7.773573500000000, 0.000000000000000, 0.000000000000000 ] # a - [ -3.886786750000000, 6.732112130000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.634727040000000 ] # c points: - symbol: N # 1 coordinates: [ 0.610522770000000, 0.954756950000000, 0.433113560000000 ] mass: 14.006700 - symbol: N # 2 coordinates: [ 0.045243050000000, 0.655765820000000, 0.433113560000000 ] mass: 14.006700 - symbol: N # 3 coordinates: [ 0.344234180000000, 0.389477230000000, 0.433113560000000 ] mass: 14.006700 - symbol: N # 4 coordinates: [ 0.954756950000000, 0.610522770000000, 0.933113560000000 ] mass: 14.006700 - symbol: N # 5 coordinates: [ 0.655765820000000, 0.045243050000000, 0.933113560000000 ] mass: 14.006700 - symbol: N # 6 coordinates: [ 0.389477230000000, 0.344234180000000, 0.933113560000000 ] mass: 14.006700 - symbol: N # 7 coordinates: [ 0.319082160000000, 0.004013340000000, 0.699285210000000 ] mass: 14.006700 - symbol: N # 8 coordinates: [ 0.995986660000000, 0.315068820000000, 0.699285210000000 ] mass: 14.006700 - symbol: N # 9 coordinates: [ 0.684931180000000, 0.680917840000000, 0.699285210000000 ] mass: 14.006700 - symbol: N # 10 coordinates: [ 0.004013340000000, 0.319082160000000, 0.199285210000000 ] mass: 14.006700 - symbol: N # 11 coordinates: [ 0.315068820000000, 0.995986660000000, 0.199285210000000 ] mass: 14.006700 - symbol: N # 12 coordinates: [ 0.680917840000000, 0.684931180000000, 0.199285210000000 ] mass: 14.006700 - symbol: N # 13 coordinates: [ 0.666666670000000, 0.333333330000000, 0.604005840000000 ] mass: 14.006700 - symbol: N # 14 coordinates: [ 0.333333330000000, 0.666666670000000, 0.104005840000000 ] mass: 14.006700 - symbol: N # 15 coordinates: [ 0.000000000000000, 0.000000000000000, 0.453808200000000 ] mass: 14.006700 - symbol: N # 16 coordinates: [ 0.000000000000000, 0.000000000000000, 0.953808200000000 ] mass: 14.006700 - symbol: Si # 17 coordinates: [ 0.511709710000000, 0.429240620000000, 0.660367860000000 ] mass: 28.085500 - symbol: Si # 18 coordinates: [ 0.570759380000000, 0.082469100000000, 0.660367860000000 ] mass: 28.085500 - symbol: Si # 19 coordinates: [ 0.917530900000000, 0.488290290000000, 0.660367860000000 ] mass: 28.085500 - symbol: Si # 20 coordinates: [ 0.429240620000000, 0.511709710000000, 0.160367860000000 ] mass: 28.085500 - symbol: Si # 21 coordinates: [ 0.082469100000000, 0.570759380000000, 0.160367860000000 ] mass: 28.085500 - symbol: Si # 22 coordinates: [ 0.488290290000000, 0.917530900000000, 0.160367860000000 ] mass: 28.085500 - symbol: Si # 23 coordinates: [ 0.167512920000000, 0.914084230000000, 0.452995360000000 ] mass: 28.085500 - symbol: Si # 24 coordinates: [ 0.085915770000000, 0.253428690000000, 0.452995360000000 ] mass: 28.085500 - symbol: Si # 25 coordinates: [ 0.746571310000000, 0.832487080000000, 0.452995360000000 ] mass: 28.085500 - symbol: Si # 26 coordinates: [ 0.914084230000000, 0.167512920000000, 0.952995360000000 ] mass: 28.085500 - symbol: Si # 27 coordinates: [ 0.253428690000000, 0.085915770000000, 0.952995360000000 ] mass: 28.085500 - symbol: Si # 28 coordinates: [ 0.832487080000000, 0.746571310000000, 0.952995360000000 ] mass: 28.085500 reciprocal_lattice: # without 2pi - [ 0.128640965445300, 0.074270896019672, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.148541792039343, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.177470885972145 ] # c*unit_cell: lattice: - [ 7.773573500000000, 0.000000000000000, 0.000000000000000 ] # a - [ -3.886786750000000, 6.732112130000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.634727040000000 ] # c points: - symbol: N # 1 coordinates: [ 0.610522770000000, 0.954756950000000, 0.433113560000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 2 coordinates: [ 0.045243050000000, 0.655765820000000, 0.433113560000000 ] mass: 14.006700 reduced_to: 2 - symbol: N # 3 coordinates: [ 0.344234180000000, 0.389477230000000, 0.433113560000000 ] mass: 14.006700 reduced_to: 3 - symbol: N # 4 coordinates: [ 0.954756950000000, 0.610522770000000, 0.933113560000000 ] mass: 14.006700 reduced_to: 4 - symbol: N # 5 coordinates: [ 0.655765820000000, 0.045243050000000, 0.933113560000000 ] mass: 14.006700 reduced_to: 5 - symbol: N # 6 coordinates: [ 0.389477230000000, 0.344234180000000, 0.933113560000000 ] mass: 14.006700 reduced_to: 6 - symbol: N # 7 coordinates: [ 0.319082160000000, 0.004013340000000, 0.699285210000000 ] mass: 14.006700 reduced_to: 7 - symbol: N # 8 coordinates: [ 0.995986660000000, 0.315068820000000, 0.699285210000000 ] mass: 14.006700 reduced_to: 8 - symbol: N # 9 coordinates: [ 0.684931180000000, 0.680917840000000, 0.699285210000000 ] mass: 14.006700 reduced_to: 9 - symbol: N # 10 coordinates: [ 0.004013340000000, 0.319082160000000, 0.199285210000000 ] mass: 14.006700 reduced_to: 10 - symbol: N # 11 coordinates: [ 0.315068820000000, 0.995986660000000, 0.199285210000000 ] mass: 14.006700 reduced_to: 11 - symbol: N # 12 coordinates: [ 0.680917840000000, 0.684931180000000, 0.199285210000000 ] mass: 14.006700 reduced_to: 12 - symbol: N # 13 coordinates: [ 0.666666670000000, 0.333333330000000, 0.604005840000000 ] mass: 14.006700 reduced_to: 13 - symbol: N # 14 coordinates: [ 0.333333330000000, 0.666666670000000, 0.104005840000000 ] mass: 14.006700 reduced_to: 14 - symbol: N # 15 coordinates: [ 0.000000000000000, 0.000000000000000, 0.453808200000000 ] mass: 14.006700 reduced_to: 15 - symbol: N # 16 coordinates: [ 0.000000000000000, 0.000000000000000, 0.953808200000000 ] mass: 14.006700 reduced_to: 16 - symbol: Si # 17 coordinates: [ 0.511709710000000, 0.429240620000000, 0.660367860000000 ] mass: 28.085500 reduced_to: 17 - symbol: Si # 18 coordinates: [ 0.570759380000000, 0.082469100000000, 0.660367860000000 ] mass: 28.085500 reduced_to: 18 - symbol: Si # 19 coordinates: [ 0.917530900000000, 0.488290290000000, 0.660367860000000 ] mass: 28.085500 reduced_to: 19 - symbol: Si # 20 coordinates: [ 0.429240620000000, 0.511709710000000, 0.160367860000000 ] mass: 28.085500 reduced_to: 20 - symbol: Si # 21 coordinates: [ 0.082469100000000, 0.570759380000000, 0.160367860000000 ] mass: 28.085500 reduced_to: 21 - symbol: Si # 22 coordinates: [ 0.488290290000000, 0.917530900000000, 0.160367860000000 ] mass: 28.085500 reduced_to: 22 - symbol: Si # 23 coordinates: [ 0.167512920000000, 0.914084230000000, 0.452995360000000 ] mass: 28.085500 reduced_to: 23 - symbol: Si # 24 coordinates: [ 0.085915770000000, 0.253428690000000, 0.452995360000000 ] mass: 28.085500 reduced_to: 24 - symbol: Si # 25 coordinates: [ 0.746571310000000, 0.832487080000000, 0.452995360000000 ] mass: 28.085500 reduced_to: 25 - symbol: Si # 26 coordinates: [ 0.914084230000000, 0.167512920000000, 0.952995360000000 ] mass: 28.085500 reduced_to: 26 - symbol: Si # 27 coordinates: [ 0.253428690000000, 0.085915770000000, 0.952995360000000 ] mass: 28.085500 reduced_to: 27 - symbol: Si # 28 coordinates: [ 0.832487080000000, 0.746571310000000, 0.952995360000000 ] mass: 28.085500 reduced_to: 28supercell: lattice: - [ 7.773573500000000, 0.000000000000000, 0.000000000000000 ] # a - [ -3.886786750000000, 6.732112130000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.269454079999999 ] # c points: - symbol: N # 1 coordinates: [ 0.610522770000000, 0.954756950000000, 0.216556780000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 2 coordinates: [ 0.610522770000000, 0.954756950000000, 0.716556780000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 3 coordinates: [ 0.045243050000000, 0.655765820000000, 0.216556780000000 ] mass: 14.006700 reduced_to: 3 - symbol: N # 4 coordinates: [ 0.045243050000000, 0.655765820000000, 0.716556780000000 ] mass: 14.006700 reduced_to: 3 - symbol: N # 5 coordinates: [ 0.344234180000000, 0.389477230000000, 0.216556780000000 ] mass: 14.006700 reduced_to: 5 - symbol: N # 6 coordinates: [ 0.344234180000000, 0.389477230000000, 0.716556780000000 ] mass: 14.006700 reduced_to: 5 - symbol: N # 7 coordinates: [ 0.954756950000000, 0.610522770000000, 0.466556780000000 ] mass: 14.006700 reduced_to: 7 - symbol: N # 8 coordinates: [ 0.954756950000000, 0.610522770000000, 0.966556780000000 ] mass: 14.006700 reduced_to: 7 - symbol: N # 9 coordinates: [ 0.655765820000000, 0.045243050000000, 0.466556780000000 ] mass: 14.006700 reduced_to: 9 - symbol: N # 10 coordinates: [ 0.655765820000000, 0.045243050000000, 0.966556780000000 ] mass: 14.006700 reduced_to: 9 - symbol: N # 11 coordinates: [ 0.389477230000000, 0.344234180000000, 0.466556780000000 ] mass: 14.006700 reduced_to: 11 - symbol: N # 12 coordinates: [ 0.389477230000000, 0.344234180000000, 0.966556780000000 ] mass: 14.006700 reduced_to: 11 - symbol: N # 13 coordinates: [ 0.319082160000000, 0.004013340000000, 0.349642605000000 ] mass: 14.006700 reduced_to: 13 - symbol: N # 14 coordinates: [ 0.319082160000000, 0.004013340000000, 0.849642605000000 ] mass: 14.006700 reduced_to: 13 - symbol: N # 15 coordinates: [ 0.995986660000000, 0.315068820000000, 0.349642605000000 ] mass: 14.006700 reduced_to: 15 - symbol: N # 16 coordinates: [ 0.995986660000000, 0.315068820000000, 0.849642605000000 ] mass: 14.006700 reduced_to: 15 - symbol: N # 17 coordinates: [ 0.684931180000000, 0.680917840000000, 0.349642605000000 ] mass: 14.006700 reduced_to: 17 - symbol: N # 18 coordinates: [ 0.684931180000000, 0.680917840000000, 0.849642605000000 ] mass: 14.006700 reduced_to: 17 - symbol: N # 19 coordinates: [ 0.004013340000000, 0.319082160000000, 0.099642605000000 ] mass: 14.006700 reduced_to: 19 - symbol: N # 20 coordinates: [ 0.004013340000000, 0.319082160000000, 0.599642605000000 ] mass: 14.006700 reduced_to: 19 - symbol: N # 21 coordinates: [ 0.315068820000000, 0.995986660000000, 0.099642605000000 ] mass: 14.006700 reduced_to: 21 - symbol: N # 22 coordinates: [ 0.315068820000000, 0.995986660000000, 0.599642605000000 ] mass: 14.006700 reduced_to: 21 - symbol: N # 23 coordinates: [ 0.680917840000000, 0.684931180000000, 0.099642605000000 ] mass: 14.006700 reduced_to: 23 - symbol: N # 24 coordinates: [ 0.680917840000000, 0.684931180000000, 0.599642605000000 ] mass: 14.006700 reduced_to: 23 - symbol: N # 25 coordinates: [ 0.666666670000000, 0.333333330000000, 0.302002920000000 ] mass: 14.006700 reduced_to: 25 - symbol: N # 26 coordinates: [ 0.666666670000000, 0.333333330000000, 0.802002920000000 ] mass: 14.006700 reduced_to: 25 - symbol: N # 27 coordinates: [ 0.333333330000000, 0.666666670000000, 0.052002920000000 ] mass: 14.006700 reduced_to: 27 - symbol: N # 28 coordinates: [ 0.333333330000000, 0.666666670000000, 0.552002920000000 ] mass: 14.006700 reduced_to: 27 - symbol: N # 29 coordinates: [ 0.000000000000000, 0.000000000000000, 0.226904100000000 ] mass: 14.006700 reduced_to: 29 - symbol: N # 30 coordinates: [ 0.000000000000000, 0.000000000000000, 0.726904100000000 ] mass: 14.006700 reduced_to: 29 - symbol: N # 31 coordinates: [ 0.000000000000000, 0.000000000000000, 0.476904100000000 ] mass: 14.006700 reduced_to: 31 - symbol: N # 32 coordinates: [ 0.000000000000000, 0.000000000000000, 0.976904100000000 ] mass: 14.006700 reduced_to: 31 - symbol: Si # 33 coordinates: [ 0.511709710000000, 0.429240620000000, 0.330183930000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 34 coordinates: [ 0.511709710000000, 0.429240620000000, 0.830183930000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 35 coordinates: [ 0.570759380000000, 0.082469100000000, 0.330183930000000 ] mass: 28.085500 reduced_to: 35 - symbol: Si # 36 coordinates: [ 0.570759380000000, 0.082469100000000, 0.830183930000000 ] mass: 28.085500 reduced_to: 35 - symbol: Si # 37 coordinates: [ 0.917530900000000, 0.488290290000000, 0.330183930000000 ] mass: 28.085500 reduced_to: 37 - symbol: Si # 38 coordinates: [ 0.917530900000000, 0.488290290000000, 0.830183930000000 ] mass: 28.085500 reduced_to: 37 - symbol: Si # 39 coordinates: [ 0.429240620000000, 0.511709710000000, 0.080183930000000 ] mass: 28.085500 reduced_to: 39 - symbol: Si # 40 coordinates: [ 0.429240620000000, 0.511709710000000, 0.580183930000000 ] mass: 28.085500 reduced_to: 39 - symbol: Si # 41 coordinates: [ 0.082469100000000, 0.570759380000000, 0.080183930000000 ] mass: 28.085500 reduced_to: 41 - symbol: Si # 42 coordinates: [ 0.082469100000000, 0.570759380000000, 0.580183930000000 ] mass: 28.085500 reduced_to: 41 - symbol: Si # 43 coordinates: [ 0.488290290000000, 0.917530900000000, 0.080183930000000 ] mass: 28.085500 reduced_to: 43 - symbol: Si # 44 coordinates: [ 0.488290290000000, 0.917530900000000, 0.580183930000000 ] mass: 28.085500 reduced_to: 43 - symbol: Si # 45 coordinates: [ 0.167512920000000, 0.914084230000000, 0.226497680000000 ] mass: 28.085500 reduced_to: 45 - symbol: Si # 46 coordinates: [ 0.167512920000000, 0.914084230000000, 0.726497680000000 ] mass: 28.085500 reduced_to: 45 - symbol: Si # 47 coordinates: [ 0.085915770000000, 0.253428690000000, 0.226497680000000 ] mass: 28.085500 reduced_to: 47 - symbol: Si # 48 coordinates: [ 0.085915770000000, 0.253428690000000, 0.726497680000000 ] mass: 28.085500 reduced_to: 47 - symbol: Si # 49 coordinates: [ 0.746571310000000, 0.832487080000000, 0.226497680000000 ] mass: 28.085500 reduced_to: 49 - symbol: Si # 50 coordinates: [ 0.746571310000000, 0.832487080000000, 0.726497680000000 ] mass: 28.085500 reduced_to: 49 - symbol: Si # 51 coordinates: [ 0.914084230000000, 0.167512920000000, 0.476497680000000 ] mass: 28.085500 reduced_to: 51 - symbol: Si # 52 coordinates: [ 0.914084230000000, 0.167512920000000, 0.976497680000000 ] mass: 28.085500 reduced_to: 51 - symbol: Si # 53 coordinates: [ 0.253428690000000, 0.085915770000000, 0.476497680000000 ] mass: 28.085500 reduced_to: 53 - symbol: Si # 54 coordinates: [ 0.253428690000000, 0.085915770000000, 0.976497680000000 ] mass: 28.085500 reduced_to: 53 - symbol: Si # 55 coordinates: [ 0.832487080000000, 0.746571310000000, 0.476497680000000 ] mass: 28.085500 reduced_to: 55 - symbol: Si # 56 coordinates: [ 0.832487080000000, 0.746571310000000, 0.976497680000000 ] mass: 28.085500 reduced_to: 55born_effective_charge:- # 1 (N) - [ -2.752486870000000, 0.522794990000000, -0.154982640000000 ] - [ 0.483014240000000, -2.019809100000000, -0.560240530000000 ] - [ -0.073290630000000, -0.512146310000000, -2.727527270000000 ]- # 2 (N) - [ -1.767450370231651, 0.085696848254793, 0.562673851268358 ] - [ 0.045916098360558, -3.004845599768348, 0.145901361630660 ] - [ 0.480177029860799, 0.192601607552955, -2.727527270000000 ]- # 3 (N) - [ -2.638506714768349, -0.548820713430106, -0.407691211268358 ] - [ -0.588601463170806, -2.133789255231651, 0.414339168369340 ] - [ -0.406886399860799, 0.319544702447045, -2.727527270000000 ]- # 4 (N) - [ -2.638506714768349, 0.548820713430106, -0.407691211268358 ] - [ 0.588601463170806, -2.133789255231651, -0.414339168369340 ] - [ -0.406886399860799, -0.319544702447045, -2.727527270000000 ]- # 5 (N) - [ -2.752486870000000, -0.522794990000000, -0.154982640000000 ] - [ -0.483014240000000, -2.019809100000000, 0.560240530000000 ] - [ -0.073290630000000, 0.512146310000000, -2.727527270000000 ]- # 6 (N) - [ -1.767450370231651, -0.085696848254793, 0.562673851268358 ] - [ -0.045916098360558, -3.004845599768348, -0.145901361630660 ] - [ 0.480177029860799, -0.192601607552955, -2.727527270000000 ]- # 7 (N) - [ -2.781594570000000, -0.210940240000000, 0.069023230000000 ] - [ -0.308326560000000, -1.960238070000000, -0.462930570000000 ] - [ 0.047268070000000, -0.421796930000000, -2.816404080000000 ]- # 8 (N) - [ -2.390426315076029, 0.534167657380721, 0.366398018856915 ] - [ 0.436781337200426, -2.351406324923972, 0.291241155624024 ] - [ 0.341652821574092, 0.251833814412814, -2.816404080000000 ]- # 9 (N) - [ -1.940728074923971, -0.177147937268812, -0.435421248856915 ] - [ -0.274534257276989, -2.801104565076029, 0.171689414375976 ] - [ -0.388920891574092, 0.169963115587186, -2.816404080000000 ]- # 10 (N) - [ -1.940728074923971, 0.177147937268812, -0.435421248856915 ] - [ 0.274534257276989, -2.801104565076029, -0.171689414375976 ] - [ -0.388920891574092, -0.169963115587186, -2.816404080000000 ]- # 11 (N) - [ -2.781594570000000, 0.210940240000000, 0.069023230000000 ] - [ 0.308326560000000, -1.960238070000000, 0.462930570000000 ] - [ 0.047268070000000, 0.421796930000000, -2.816404080000000 ]- # 12 (N) - [ -2.390426315076029, -0.534167657380721, 0.366398018856915 ] - [ -0.436781337200426, -2.351406324923972, -0.291241155624024 ] - [ 0.341652821574092, -0.251833814412814, -2.816404080000000 ]- # 13 (N) - [ -2.923184240000000, -0.068029000000000, 0.000000000000000 ] - [ 0.068029010000000, -2.923184240000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.514605320000000 ]- # 14 (N) - [ -2.923184244337255, 0.068029007512346, 0.000000000000000 ] - [ -0.068029002487654, -2.923184235662745, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.514605320000000 ]- # 15 (N) - [ -2.881281720000000, 0.079440240000000, 0.000000000000000 ] - [ -0.079440250000000, -2.881281720000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.710316250000000 ]- # 16 (N) - [ -2.881281715661550, -0.079440247514417, 0.000000000000000 ] - [ 0.079440242485583, -2.881281724338451, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.710316250000000 ]- # 17 (Si) - [ 3.399494020000001, 0.330204830000000, 0.095309560000000 ] - [ 0.175907000000000, 3.357482610000000, -0.073845510000000 ] - [ 0.260549820000000, -0.163699320000000, 3.246645700000000 ]- # 18 (Si) - [ 3.587138313459832, -0.067570516688526, 0.016297307623155 ] - [ -0.221868346592276, 3.169838316540169, 0.119463255173531 ] - [ 0.011492859685086, 0.307492423098762, 3.246645700000000 ]- # 19 (Si) - [ 3.148832611540168, -0.031187568375320, -0.111606867623155 ] - [ -0.185485398287873, 3.608144018459832, -0.045617745173531 ] - [ -0.272042679685086, -0.143793103098762, 3.246645700000000 ]- # 20 (Si) - [ 3.148832611540168, 0.031187568375320, -0.111606867623155 ] - [ 0.185485398287873, 3.608144018459832, 0.045617745173531 ] - [ -0.272042679685086, 0.143793103098762, 3.246645700000000 ]- # 21 (Si) - 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