# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/f35918ee-12f8-41d5-bf5c-087aae219d0a/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 Tm2TeO6 / P321 (150) / materials id 772191](https://mdr.nims.go.jp/datasets/274e707c-83b4-41d0-a9ec-994ad8feb5e4) ## 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: "P321" number: 150 Hall_symbol: "P 3 2\""supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 8.951534490000000, 0.000000000000000, 0.000000000000000 ] # a - [ -4.475767250000000, 7.752256270000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.088723500000000 ] # c points: - symbol: Tm # 1 coordinates: [ 0.000000000000000, 0.379981750000000, 0.000000000000000 ] mass: 168.934210 - symbol: Tm # 2 coordinates: [ 0.000000000000000, 0.716787480000000, 0.500000000000000 ] mass: 168.934210 - symbol: Tm # 3 coordinates: [ 0.379981750000000, 0.000000000000000, 0.000000000000000 ] mass: 168.934210 - symbol: Tm # 4 coordinates: [ 0.283212520000000, 0.283212520000000, 0.500000000000000 ] mass: 168.934210 - symbol: Tm # 5 coordinates: [ 0.716787480000000, 0.000000000000000, 0.500000000000000 ] mass: 168.934210 - symbol: Tm # 6 coordinates: [ 0.620018250000000, 0.620018250000000, 0.000000000000000 ] mass: 168.934210 - symbol: Te # 7 coordinates: [ 0.333333330000000, 0.666666670000000, 0.503810570000000 ] mass: 127.600000 - symbol: Te # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 127.600000 - symbol: Te # 9 coordinates: [ 0.666666670000000, 0.333333330000000, 0.496189430000000 ] mass: 127.600000 - symbol: O # 10 coordinates: [ 0.078673250000000, 0.203287030000000, 0.214616560000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.225970620000000, 0.461111310000000, 0.721938930000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.129695200000000, 0.587022630000000, 0.287108960000000 ] mass: 15.999400 - symbol: O # 13 coordinates: [ 0.412977370000000, 0.542672560000000, 0.287108960000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.235140700000000, 0.774029380000000, 0.721938930000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.124613800000000, 0.921326750000000, 0.214616560000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.203287030000000, 0.078673250000000, 0.785383440000000 ] mass: 15.999400 - symbol: O # 17 coordinates: [ 0.538888690000000, 0.764859300000000, 0.721938930000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.457327440000000, 0.870304800000000, 0.287108960000000 ] mass: 15.999400 - symbol: O # 19 coordinates: [ 0.796712970000000, 0.875386200000000, 0.214616560000000 ] mass: 15.999400 - symbol: O # 20 coordinates: [ 0.461111310000000, 0.225970620000000, 0.278061070000000 ] mass: 15.999400 - symbol: O # 21 coordinates: [ 0.587022630000000, 0.129695200000000, 0.712891040000000 ] mass: 15.999400 - symbol: O # 22 coordinates: [ 0.542672560000000, 0.412977370000000, 0.712891040000000 ] mass: 15.999400 - symbol: O # 23 coordinates: [ 0.774029380000000, 0.235140700000000, 0.278061070000000 ] mass: 15.999400 - symbol: O # 24 coordinates: [ 0.921326750000000, 0.124613800000000, 0.785383440000000 ] mass: 15.999400 - symbol: O # 25 coordinates: [ 0.764859300000000, 0.538888690000000, 0.278061070000000 ] mass: 15.999400 - symbol: O # 26 coordinates: [ 0.870304800000000, 0.457327440000000, 0.712891040000000 ] mass: 15.999400 - symbol: O # 27 coordinates: [ 0.875386200000000, 0.796712970000000, 0.785383440000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.111712690278647, 0.064497351886248, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.128994703628393, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.196512936888789 ] # c*unit_cell: lattice: - [ 8.951534490000000, 0.000000000000000, 0.000000000000000 ] # a - [ -4.475767250000000, 7.752256270000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.088723500000000 ] # c points: - symbol: Tm # 1 coordinates: [ 0.000000000000000, 0.379981750000000, 0.000000000000000 ] mass: 168.934210 reduced_to: 1 - symbol: Tm # 2 coordinates: [ 0.000000000000000, 0.716787480000000, 0.500000000000000 ] mass: 168.934210 reduced_to: 2 - symbol: Tm # 3 coordinates: [ 0.379981750000000, 0.000000000000000, 0.000000000000000 ] mass: 168.934210 reduced_to: 3 - symbol: Tm # 4 coordinates: [ 0.283212520000000, 0.283212520000000, 0.500000000000000 ] mass: 168.934210 reduced_to: 4 - symbol: Tm # 5 coordinates: [ 0.716787480000000, 0.000000000000000, 0.500000000000000 ] mass: 168.934210 reduced_to: 5 - symbol: Tm # 6 coordinates: [ 0.620018250000000, 0.620018250000000, 0.000000000000000 ] mass: 168.934210 reduced_to: 6 - symbol: Te # 7 coordinates: [ 0.333333330000000, 0.666666670000000, 0.503810570000000 ] mass: 127.600000 reduced_to: 7 - symbol: Te # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 127.600000 reduced_to: 8 - symbol: Te # 9 coordinates: [ 0.666666670000000, 0.333333330000000, 0.496189430000000 ] mass: 127.600000 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.078673250000000, 0.203287030000000, 0.214616560000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.225970620000000, 0.461111310000000, 0.721938930000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.129695200000000, 0.587022630000000, 0.287108960000000 ] mass: 15.999400 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.412977370000000, 0.542672560000000, 0.287108960000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.235140700000000, 0.774029380000000, 0.721938930000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 15 coordinates: [ 0.124613800000000, 0.921326750000000, 0.214616560000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.203287030000000, 0.078673250000000, 0.785383440000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 17 coordinates: [ 0.538888690000000, 0.764859300000000, 0.721938930000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.457327440000000, 0.870304800000000, 0.287108960000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 19 coordinates: [ 0.796712970000000, 0.875386200000000, 0.214616560000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.461111310000000, 0.225970620000000, 0.278061070000000 ] mass: 15.999400 reduced_to: 20 - symbol: O # 21 coordinates: [ 0.587022630000000, 0.129695200000000, 0.712891040000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.542672560000000, 0.412977370000000, 0.712891040000000 ] mass: 15.999400 reduced_to: 22 - symbol: O # 23 coordinates: [ 0.774029380000000, 0.235140700000000, 0.278061070000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 24 coordinates: [ 0.921326750000000, 0.124613800000000, 0.785383440000000 ] mass: 15.999400 reduced_to: 24 - symbol: O # 25 coordinates: [ 0.764859300000000, 0.538888690000000, 0.278061070000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.870304800000000, 0.457327440000000, 0.712891040000000 ] mass: 15.999400 reduced_to: 26 - symbol: O # 27 coordinates: [ 0.875386200000000, 0.796712970000000, 0.785383440000000 ] mass: 15.999400 reduced_to: 27supercell: lattice: - [ 8.951534490000000, 0.000000000000000, 0.000000000000000 ] # a - [ -4.475767250000000, 7.752256270000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.177447000000001 ] # c points: - symbol: Tm # 1 coordinates: [ 0.000000000000000, 0.379981750000000, 0.000000000000000 ] mass: 168.934210 reduced_to: 1 - symbol: Tm # 2 coordinates: [ 0.000000000000000, 0.379981750000000, 0.500000000000000 ] mass: 168.934210 reduced_to: 1 - symbol: Tm # 3 coordinates: [ 0.000000000000000, 0.716787480000000, 0.250000000000000 ] mass: 168.934210 reduced_to: 3 - symbol: Tm # 4 coordinates: [ 0.000000000000000, 0.716787480000000, 0.750000000000000 ] mass: 168.934210 reduced_to: 3 - symbol: Tm # 5 coordinates: [ 0.379981750000000, 0.000000000000000, 0.000000000000000 ] mass: 168.934210 reduced_to: 5 - symbol: Tm # 6 coordinates: [ 0.379981750000000, 0.000000000000000, 0.500000000000000 ] mass: 168.934210 reduced_to: 5 - symbol: Tm # 7 coordinates: [ 0.283212520000000, 0.283212520000000, 0.250000000000000 ] mass: 168.934210 reduced_to: 7 - symbol: Tm # 8 coordinates: [ 0.283212520000000, 0.283212520000000, 0.750000000000000 ] mass: 168.934210 reduced_to: 7 - symbol: Tm # 9 coordinates: [ 0.716787480000000, 0.000000000000000, 0.250000000000000 ] mass: 168.934210 reduced_to: 9 - symbol: Tm # 10 coordinates: [ 0.716787480000000, 0.000000000000000, 0.750000000000000 ] mass: 168.934210 reduced_to: 9 - symbol: Tm # 11 coordinates: [ 0.620018250000000, 0.620018250000000, 0.000000000000000 ] mass: 168.934210 reduced_to: 11 - symbol: Tm # 12 coordinates: [ 0.620018250000000, 0.620018250000000, 0.500000000000000 ] mass: 168.934210 reduced_to: 11 - symbol: Te # 13 coordinates: [ 0.333333330000000, 0.666666670000000, 0.251905285000000 ] mass: 127.600000 reduced_to: 13 - symbol: Te # 14 coordinates: [ 0.333333330000000, 0.666666670000000, 0.751905285000000 ] mass: 127.600000 reduced_to: 13 - symbol: Te # 15 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 127.600000 reduced_to: 15 - symbol: Te # 16 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 127.600000 reduced_to: 15 - symbol: Te # 17 coordinates: [ 0.666666670000000, 0.333333330000000, 0.248094715000000 ] mass: 127.600000 reduced_to: 17 - symbol: Te # 18 coordinates: [ 0.666666670000000, 0.333333330000000, 0.748094715000000 ] mass: 127.600000 reduced_to: 17 - symbol: O # 19 coordinates: [ 0.078673250000000, 0.203287030000000, 0.107308280000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.078673250000000, 0.203287030000000, 0.607308280000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 21 coordinates: [ 0.225970620000000, 0.461111310000000, 0.360969465000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.225970620000000, 0.461111310000000, 0.860969465000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 23 coordinates: [ 0.129695200000000, 0.587022630000000, 0.143554480000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 24 coordinates: [ 0.129695200000000, 0.587022630000000, 0.643554480000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 25 coordinates: [ 0.412977370000000, 0.542672560000000, 0.143554480000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.412977370000000, 0.542672560000000, 0.643554480000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 27 coordinates: [ 0.235140700000000, 0.774029380000000, 0.360969465000000 ] mass: 15.999400 reduced_to: 27 - symbol: O # 28 coordinates: [ 0.235140700000000, 0.774029380000000, 0.860969465000000 ] mass: 15.999400 reduced_to: 27 - symbol: O # 29 coordinates: [ 0.124613800000000, 0.921326750000000, 0.107308280000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 30 coordinates: [ 0.124613800000000, 0.921326750000000, 0.607308280000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 31 coordinates: [ 0.203287030000000, 0.078673250000000, 0.392691720000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 32 coordinates: [ 0.203287030000000, 0.078673250000000, 0.892691720000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 33 coordinates: [ 0.538888690000000, 0.764859300000000, 0.360969465000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.538888690000000, 0.764859300000000, 0.860969465000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 35 coordinates: [ 0.457327440000000, 0.870304800000000, 0.143554480000000 ] mass: 15.999400 reduced_to: 35 - symbol: O # 36 coordinates: [ 0.457327440000000, 0.870304800000000, 0.643554480000000 ] mass: 15.999400 reduced_to: 35 - symbol: O # 37 coordinates: [ 0.796712970000000, 0.875386200000000, 0.107308280000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.796712970000000, 0.875386200000000, 0.607308280000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 39 coordinates: [ 0.461111310000000, 0.225970620000000, 0.139030535000000 ] mass: 15.999400 reduced_to: 39 - symbol: O # 40 coordinates: [ 0.461111310000000, 0.225970620000000, 0.639030535000000 ] mass: 15.999400 reduced_to: 39 - symbol: O # 41 coordinates: [ 0.587022630000000, 0.129695200000000, 0.356445520000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.587022630000000, 0.129695200000000, 0.856445520000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 43 coordinates: [ 0.542672560000000, 0.412977370000000, 0.356445520000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 44 coordinates: [ 0.542672560000000, 0.412977370000000, 0.856445520000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 45 coordinates: [ 0.774029380000000, 0.235140700000000, 0.139030535000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 46 coordinates: [ 0.774029380000000, 0.235140700000000, 0.639030535000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 47 coordinates: [ 0.921326750000000, 0.124613800000000, 0.392691720000000 ] mass: 15.999400 reduced_to: 47 - symbol: O # 48 coordinates: [ 0.921326750000000, 0.124613800000000, 0.892691720000000 ] mass: 15.999400 reduced_to: 47 - symbol: O # 49 coordinates: [ 0.764859300000000, 0.538888690000000, 0.139030535000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.764859300000000, 0.538888690000000, 0.639030535000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 51 coordinates: [ 0.870304800000000, 0.457327440000000, 0.356445520000000 ] mass: 15.999400 reduced_to: 51 - symbol: O # 52 coordinates: [ 0.870304800000000, 0.457327440000000, 0.856445520000000 ] mass: 15.999400 reduced_to: 51 - symbol: O # 53 coordinates: [ 0.875386200000000, 0.796712970000000, 0.392691720000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 54 coordinates: [ 0.875386200000000, 0.796712970000000, 0.892691720000000 ] mass: 15.999400 reduced_to: 53born_effective_charge:- # 1 (Tm) - [ 3.899145820000001, 0.074592150000000, -0.009027400000000 ] - [ 0.074592150000000, 3.813014220000000, -0.005211970000000 ] - [ -0.317333190000000, -0.183212400000000, 4.316697200000000 ]- # 2 (Tm) - [ 3.931783200000000, -0.048008010000000, -0.005569750000000 ] - [ -0.048008010000000, 3.987218070000000, -0.003215690000000 ] - [ -0.362165030000000, -0.209096080000000, 3.461541050000000 ]- # 3 (Tm) - [ 3.769948423177100, 0.000000001929104, 0.000000001581974 ] - [ 0.000000001739496, 3.942211616822900, 0.010423942728415 ] - [ 0.000000002110025, 0.366424804064013, 4.316697200000000 ]- # 4 (Tm) - [ 3.931783196254863, 0.048008007822973, 0.005569744227156 ] - [ 0.048008007852514, 3.987218073745137, -0.003215699991674 ] - [ 0.362165032341893, -0.209096076410897, 3.461541050000000 ]- # 5 (Tm) - [ 4.014935508745137, 0.000000002101240, 0.000000005772844 ] - [ 0.000000002223273, 3.904065761254863, 0.006431389991674 ] - [ -0.000000002341892, 0.418192156410897, 3.461541050000000 ]- # 6 (Tm) - [ 3.899145816822899, -0.074592151811350, 0.009027398418026 ] - [ -0.074592151857250, 3.813014223177101, -0.005211972728415 ] - [ 0.317333187889976, -0.183212404064013, 4.316697200000000 ]- # 7 (Te) - [ 5.236929130000000, -0.210977860000000, 0.000000000000000 ] - [ 0.210977850000000, 5.236929130000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.630466950000000 ]- # 8 (Te) - [ 4.966494860000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 4.966494860000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.844539820000000 ]- # 9 (Te) - [ 5.236929134290197, 0.210977852569160, 0.000000000000000 ] - [ -0.210977857430840, 5.236929125709803, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.630466950000000 ]- # 10 (O) - [ -2.007379030000000, 0.131367650000000, -0.586351460000000 ] - [ 0.041888390000000, -2.256125480000000, -0.475026410000000 ] - [ -0.526044260000000, -0.405033300000000, -2.128604410000000 ]- # 11 (O) - [ -2.022966950000000, 0.225551580000000, 0.606044710000000 ] - [ 0.023648940000000, -2.368570270000000, 0.406709360000000 ] - [ 0.630713520000000, 0.415651150000000, -2.009228790000000 ]- # 12 (O) - [ -2.263540960000000, -0.119751200000000, -0.253131070000000 ] - [ -0.173772800000000, -2.043782340000000, -0.809975910000000 ] - [ -0.172292130000000, -0.825468590000000, -2.102198200000000 ]- # 13 (O) - [ -2.225821615332745, 0.195550073716153, 0.828025249264118 ] - [ 0.141528473861818, -2.081501684667255, 0.185770018311562 ] - [ 0.801022834172331, 0.263524933109746, -2.102198200000000 ]- # 14 (O) - [ -2.390076430589262, 0.188301817651720, 0.049198282324212 ] - [ -0.013600822833292, -2.001460789410738, -0.728204794542741 ] - [ 0.044607695419885, -0.754039505978445, -2.009228790000000 ]- # 15 (O) - [ -2.268960933548791, 0.109135992587397, -0.118209208137722 ] - [ 0.019656732243130, -1.994543576451209, 0.745308464718880 ] - [ -0.087746997526434, 0.658084342831140, -2.128604410000000 ]- # 16 (O) - [ -2.268960933408011, -0.109135992587397, 0.118209208137722 ] - [ -0.019656732597114, -1.994543576591989, 0.745308464871364 ] - [ 0.087746996677540, 0.658084342831140, -2.128604410000000 ]- # 17 (O) - [ -2.174262449606071, -0.110999437306449, -0.655242992324212 ] - [ -0.312902077605160, -2.217274770393929, 0.321495434542741 ] - [ -0.675321215419886, 0.338388355978445, -2.009228790000000 ]- # 18 (O) - [ -1.971622374719519, 0.005233525991042, -0.574894179264118 ] - [ -0.048788073593944, -2.335700925280481, 0.624205891688438 ] - [ -0.628730704172331, 0.561943656890254, -2.102198200000000 ]- # 19 (O) - [ -2.118916801537777, -0.106284752327413, 0.704560668137722 ] - [ -0.195764012544410, -2.144587708462223, -0.270282054718880 ] - [ 0.613791257526434, -0.253051042831140, -2.128604410000000 ]- # 20 (O) - [ -2.390076430346362, -0.188301817651720, -0.049198282324212 ] - [ 0.013600822331999, -2.001460789653637, -0.728204794606204 ] - [ -0.044607694447214, -0.754039505978445, -2.009228790000000 ]- # 21 (O) - [ -1.971622374712767, -0.005233525991042, 0.574894179264118 ] - [ 0.048788074063586, -2.335700925287232, 0.624205892430021 ] - [ 0.628730703447454, 0.561943656890254, -2.102198200000000 ]- # 22 (O) - [ -2.263540960154473, 0.119751200000000, 0.253131070000000 ] - [ 0.173772799716523, -2.043782339845527, -0.809975909673474 ] - [ 0.172292131064811, -0.825468590000000, -2.102198200000000 ]- # 23 (O) - [ -2.174262449749254, 0.110999437306448, 0.655242992324212 ] - 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