# Fileset [phonopy_training_dataset.yaml.xz](https://mdr.nims.go.jp/filesets/b3a50b08-c019-49cf-8159-1afc3c27a0e7/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 [First-principles lattice thermal conductivity calculation for Zn4P6SN12 / I-43m (217) / materials id 15833](https://mdr.nims.go.jp/datasets/14a4b61a-af2e-4699-834a-59a0f2ad592c) ## Fulltext phonopy: version: "2.24.2" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_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: - [ -4.086971000000000, 4.086971000000000, 4.086971000000000 ] # a - [ 4.086971000000000, -4.086971000000000, 4.086971000000000 ] # b - [ 4.086971000000000, 4.086971000000000, -4.086971000000000 ] # c points: - symbol: N # 1 coordinates: [ 0.000000000000000, 0.268785390000003, 0.548485529999993 ] mass: 14.006700 - symbol: N # 2 coordinates: [ 0.279700139999990, 0.731214609999997, 0.731214609999997 ] mass: 14.006700 - symbol: N # 3 coordinates: [ 0.451514470000007, 0.720299860000010, 0.451514470000007 ] mass: 14.006700 - symbol: N # 4 coordinates: [ 0.451514470000007, 0.451514470000007, 0.720299860000010 ] mass: 14.006700 - symbol: N # 5 coordinates: [ 0.548485529999993, 0.000000000000000, 0.268785390000003 ] mass: 14.006700 - symbol: N # 6 coordinates: [ 0.731214609999997, 0.279700139999990, 0.731214609999997 ] mass: 14.006700 - symbol: N # 7 coordinates: [ 0.731214609999997, 0.731214609999997, 0.279700139999990 ] mass: 14.006700 - symbol: N # 8 coordinates: [ 0.548485529999993, 0.268785390000003, 0.000000000000000 ] mass: 14.006700 - symbol: N # 9 coordinates: [ 0.000000000000000, 0.548485529999993, 0.268785390000003 ] mass: 14.006700 - symbol: N # 10 coordinates: [ 0.268785390000003, 0.548485529999993, 0.000000000000000 ] mass: 14.006700 - symbol: N # 11 coordinates: [ 0.720299860000010, 0.451514470000007, 0.451514470000007 ] mass: 14.006700 - symbol: N # 12 coordinates: [ 0.268785390000003, 0.000000000000000, 0.548485529999993 ] mass: 14.006700 - symbol: P # 13 coordinates: [ 0.500000000000000, 0.750000000000000, 0.250000000000000 ] mass: 30.973762 - symbol: P # 14 coordinates: [ 0.500000000000000, 0.250000000000000, 0.750000000000000 ] mass: 30.973762 - symbol: P # 15 coordinates: [ 0.750000000000000, 0.500000000000000, 0.250000000000000 ] mass: 30.973762 - symbol: P # 16 coordinates: [ 0.250000000000000, 0.500000000000000, 0.750000000000000 ] mass: 30.973762 - symbol: P # 17 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 30.973762 - symbol: P # 18 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 30.973762 - symbol: S # 19 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 32.065000 - symbol: Zn # 20 coordinates: [ 0.000000000000000, 0.330405439999990, 0.000000000000000 ] mass: 65.380000 - symbol: Zn # 21 coordinates: [ 0.330405439999990, 0.000000000000000, 0.000000000000000 ] mass: 65.380000 - symbol: Zn # 22 coordinates: [ 0.000000000000000, 0.000000000000000, 0.330405439999990 ] mass: 65.380000 - symbol: Zn # 23 coordinates: [ 0.669594560000010, 0.669594560000010, 0.669594560000010 ] mass: 65.380000 reciprocal_lattice: # without 2pi - [ -0.000000000000000, 0.122339992135985, 0.122339992135985 ] # a* - [ 0.122339992135985, 0.000000000000000, 0.122339992135985 ] # b* - [ 0.122339992135985, 0.122339992135985, 0.000000000000000 ] # c*unit_cell: lattice: - [ 8.173942000000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.173942000000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.173942000000000 ] # c points: - symbol: N # 1 coordinates: [ 0.408635459999998, 0.139850069999995, 0.860149930000005 ] mass: 14.006700 reduced_to: 1 - symbol: N # 2 coordinates: [ 0.591364540000002, 0.139850069999995, 0.139850069999995 ] mass: 14.006700 reduced_to: 2 - symbol: N # 3 coordinates: [ 0.860149930000005, 0.591364540000002, 0.860149930000005 ] mass: 14.006700 reduced_to: 3 - symbol: N # 4 coordinates: [ 0.360149930000005, 0.360149930000005, 0.091364540000002 ] mass: 14.006700 reduced_to: 4 - symbol: N # 5 coordinates: [ 0.360149930000005, 0.908635459999998, 0.639850069999995 ] mass: 14.006700 reduced_to: 5 - symbol: N # 6 coordinates: [ 0.139850069999995, 0.591364540000002, 0.139850069999995 ] mass: 14.006700 reduced_to: 6 - symbol: N # 7 coordinates: [ 0.139850069999995, 0.139850069999995, 0.591364540000002 ] mass: 14.006700 reduced_to: 7 - symbol: N # 8 coordinates: [ 0.860149930000005, 0.139850069999995, 0.408635459999998 ] mass: 14.006700 reduced_to: 8 - symbol: N # 9 coordinates: [ 0.908635459999998, 0.360149930000005, 0.639850069999995 ] mass: 14.006700 reduced_to: 9 - symbol: N # 10 coordinates: [ 0.139850069999995, 0.860149930000005, 0.408635459999998 ] mass: 14.006700 reduced_to: 10 - symbol: N # 11 coordinates: [ 0.591364540000002, 0.860149930000005, 0.860149930000005 ] mass: 14.006700 reduced_to: 11 - symbol: N # 12 coordinates: [ 0.139850069999995, 0.408635459999998, 0.860149930000005 ] mass: 14.006700 reduced_to: 12 - symbol: N # 13 coordinates: [ 0.908635459999998, 0.639850069999995, 0.360149930000005 ] mass: 14.006700 reduced_to: 1 - symbol: N # 14 coordinates: [ 0.091364540000002, 0.639850069999995, 0.639850069999995 ] mass: 14.006700 reduced_to: 2 - symbol: N # 15 coordinates: [ 0.360149930000005, 0.091364540000002, 0.360149930000005 ] mass: 14.006700 reduced_to: 3 - symbol: N # 16 coordinates: [ 0.860149930000005, 0.860149930000005, 0.591364540000002 ] mass: 14.006700 reduced_to: 4 - symbol: N # 17 coordinates: [ 0.860149930000005, 0.408635459999998, 0.139850069999995 ] mass: 14.006700 reduced_to: 5 - symbol: N # 18 coordinates: [ 0.639850069999995, 0.091364540000002, 0.639850069999995 ] mass: 14.006700 reduced_to: 6 - symbol: N # 19 coordinates: [ 0.639850069999995, 0.639850069999995, 0.091364540000002 ] mass: 14.006700 reduced_to: 7 - symbol: N # 20 coordinates: [ 0.360149930000005, 0.639850069999995, 0.908635459999998 ] mass: 14.006700 reduced_to: 8 - symbol: N # 21 coordinates: [ 0.408635459999998, 0.860149930000005, 0.139850069999995 ] mass: 14.006700 reduced_to: 9 - symbol: N # 22 coordinates: [ 0.639850069999995, 0.360149930000005, 0.908635459999998 ] mass: 14.006700 reduced_to: 10 - symbol: N # 23 coordinates: [ 0.091364540000002, 0.360149930000005, 0.360149930000005 ] mass: 14.006700 reduced_to: 11 - symbol: N # 24 coordinates: [ 0.639850069999995, 0.908635459999998, 0.360149930000005 ] mass: 14.006700 reduced_to: 12 - symbol: P # 25 coordinates: [ 0.250000000000000, 0.000000000000000, 0.500000000000000 ] mass: 30.973762 reduced_to: 25 - symbol: P # 26 coordinates: [ 0.250000000000000, 0.500000000000000, 0.000000000000000 ] mass: 30.973762 reduced_to: 26 - symbol: P # 27 coordinates: [ 0.000000000000000, 0.250000000000000, 0.500000000000000 ] mass: 30.973762 reduced_to: 27 - symbol: P # 28 coordinates: [ 0.500000000000000, 0.250000000000000, 0.000000000000000 ] mass: 30.973762 reduced_to: 28 - symbol: P # 29 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 30.973762 reduced_to: 29 - symbol: P # 30 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 30.973762 reduced_to: 30 - symbol: P # 31 coordinates: [ 0.750000000000000, 0.500000000000000, 0.000000000000000 ] mass: 30.973762 reduced_to: 25 - symbol: P # 32 coordinates: [ 0.750000000000000, 0.000000000000000, 0.500000000000000 ] mass: 30.973762 reduced_to: 26 - symbol: P # 33 coordinates: [ 0.500000000000000, 0.750000000000000, 0.000000000000000 ] mass: 30.973762 reduced_to: 27 - symbol: P # 34 coordinates: [ 0.000000000000000, 0.750000000000000, 0.500000000000000 ] mass: 30.973762 reduced_to: 28 - symbol: P # 35 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 30.973762 reduced_to: 29 - symbol: P # 36 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 30.973762 reduced_to: 30 - symbol: S # 37 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 38 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 32.065000 reduced_to: 37 - symbol: Zn # 39 coordinates: [ 0.665202719999995, 0.334797280000005, 0.665202719999995 ] mass: 65.380000 reduced_to: 39 - symbol: Zn # 40 coordinates: [ 0.334797280000005, 0.665202719999995, 0.665202719999995 ] mass: 65.380000 reduced_to: 40 - symbol: Zn # 41 coordinates: [ 0.165202719999995, 0.165202719999995, 0.834797280000005 ] mass: 65.380000 reduced_to: 41 - symbol: Zn # 42 coordinates: [ 0.334797280000005, 0.334797280000005, 0.334797280000005 ] mass: 65.380000 reduced_to: 42 - symbol: Zn # 43 coordinates: [ 0.165202719999995, 0.834797280000005, 0.165202719999995 ] mass: 65.380000 reduced_to: 39 - symbol: Zn # 44 coordinates: [ 0.834797280000005, 0.165202719999995, 0.165202719999995 ] mass: 65.380000 reduced_to: 40 - symbol: Zn # 45 coordinates: [ 0.665202719999995, 0.665202719999995, 0.334797280000005 ] mass: 65.380000 reduced_to: 41 - symbol: Zn # 46 coordinates: [ 0.834797280000005, 0.834797280000005, 0.834797280000005 ] mass: 65.380000 reduced_to: 42supercell: lattice: - [ 8.173942000000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.173942000000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.173942000000000 ] # c points: - symbol: N # 1 coordinates: [ 0.408635459999998, 0.139850069999995, 0.860149930000005 ] mass: 14.006700 reduced_to: 1 - symbol: N # 2 coordinates: [ 0.591364540000002, 0.139850069999995, 0.139850069999995 ] mass: 14.006700 reduced_to: 2 - symbol: N # 3 coordinates: [ 0.860149930000005, 0.591364540000002, 0.860149930000005 ] mass: 14.006700 reduced_to: 3 - symbol: N # 4 coordinates: [ 0.360149930000005, 0.360149930000005, 0.091364540000002 ] mass: 14.006700 reduced_to: 4 - symbol: N # 5 coordinates: [ 0.360149930000005, 0.908635459999998, 0.639850069999995 ] mass: 14.006700 reduced_to: 5 - symbol: N # 6 coordinates: [ 0.139850069999995, 0.591364540000002, 0.139850069999995 ] mass: 14.006700 reduced_to: 6 - symbol: N # 7 coordinates: [ 0.139850069999995, 0.139850069999995, 0.591364540000002 ] mass: 14.006700 reduced_to: 7 - symbol: N # 8 coordinates: [ 0.860149930000005, 0.139850069999995, 0.408635459999998 ] mass: 14.006700 reduced_to: 8 - symbol: N # 9 coordinates: [ 0.908635459999998, 0.360149930000005, 0.639850069999995 ] mass: 14.006700 reduced_to: 9 - symbol: N # 10 coordinates: [ 0.139850069999995, 0.860149930000005, 0.408635459999998 ] mass: 14.006700 reduced_to: 10 - symbol: N # 11 coordinates: [ 0.591364540000002, 0.860149930000005, 0.860149930000005 ] mass: 14.006700 reduced_to: 11 - symbol: N # 12 coordinates: [ 0.139850069999995, 0.408635459999998, 0.860149930000005 ] mass: 14.006700 reduced_to: 12 - symbol: N # 13 coordinates: [ 0.908635459999998, 0.639850069999995, 0.360149930000005 ] mass: 14.006700 reduced_to: 1 - symbol: N # 14 coordinates: [ 0.091364540000002, 0.639850069999995, 0.639850069999995 ] mass: 14.006700 reduced_to: 2 - symbol: N # 15 coordinates: [ 0.360149930000005, 0.091364540000002, 0.360149930000005 ] mass: 14.006700 reduced_to: 3 - symbol: N # 16 coordinates: [ 0.860149930000005, 0.860149930000005, 0.591364540000002 ] mass: 14.006700 reduced_to: 4 - symbol: N # 17 coordinates: [ 0.860149930000005, 0.408635459999998, 0.139850069999995 ] mass: 14.006700 reduced_to: 5 - symbol: N # 18 coordinates: [ 0.639850069999995, 0.091364540000002, 0.639850069999995 ] mass: 14.006700 reduced_to: 6 - symbol: N # 19 coordinates: [ 0.639850069999995, 0.639850069999995, 0.091364540000002 ] mass: 14.006700 reduced_to: 7 - symbol: N # 20 coordinates: [ 0.360149930000005, 0.639850069999995, 0.908635459999998 ] mass: 14.006700 reduced_to: 8 - symbol: N # 21 coordinates: [ 0.408635459999998, 0.860149930000005, 0.139850069999995 ] mass: 14.006700 reduced_to: 9 - symbol: N # 22 coordinates: [ 0.639850069999995, 0.360149930000005, 0.908635459999998 ] mass: 14.006700 reduced_to: 10 - symbol: N # 23 coordinates: [ 0.091364540000002, 0.360149930000005, 0.360149930000005 ] mass: 14.006700 reduced_to: 11 - symbol: N # 24 coordinates: [ 0.639850069999995, 0.908635459999998, 0.360149930000005 ] mass: 14.006700 reduced_to: 12 - symbol: P # 25 coordinates: [ 0.250000000000000, 0.000000000000000, 0.500000000000000 ] mass: 30.973762 reduced_to: 25 - symbol: P # 26 coordinates: [ 0.250000000000000, 0.500000000000000, 0.000000000000000 ] mass: 30.973762 reduced_to: 26 - symbol: P # 27 coordinates: [ 0.000000000000000, 0.250000000000000, 0.500000000000000 ] mass: 30.973762 reduced_to: 27 - symbol: P # 28 coordinates: [ 0.500000000000000, 0.250000000000000, 0.000000000000000 ] mass: 30.973762 reduced_to: 28 - symbol: P # 29 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 30.973762 reduced_to: 29 - symbol: P # 30 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 30.973762 reduced_to: 30 - symbol: P # 31 coordinates: [ 0.750000000000000, 0.500000000000000, 0.000000000000000 ] mass: 30.973762 reduced_to: 25 - symbol: P # 32 coordinates: [ 0.750000000000000, 0.000000000000000, 0.500000000000000 ] mass: 30.973762 reduced_to: 26 - symbol: P # 33 coordinates: [ 0.500000000000000, 0.750000000000000, 0.000000000000000 ] mass: 30.973762 reduced_to: 27 - symbol: P # 34 coordinates: [ 0.000000000000000, 0.750000000000000, 0.500000000000000 ] mass: 30.973762 reduced_to: 28 - symbol: P # 35 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 30.973762 reduced_to: 29 - symbol: P # 36 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 30.973762 reduced_to: 30 - symbol: S # 37 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 38 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 32.065000 reduced_to: 37 - symbol: Zn # 39 coordinates: [ 0.665202719999995, 0.334797280000005, 0.665202719999995 ] mass: 65.380000 reduced_to: 39 - symbol: Zn # 40 coordinates: [ 0.334797280000005, 0.665202719999995, 0.665202719999995 ] mass: 65.380000 reduced_to: 40 - symbol: Zn # 41 coordinates: [ 0.165202719999995, 0.165202719999995, 0.834797280000005 ] mass: 65.380000 reduced_to: 41 - symbol: Zn # 42 coordinates: [ 0.334797280000005, 0.334797280000005, 0.334797280000005 ] mass: 65.380000 reduced_to: 42 - symbol: Zn # 43 coordinates: [ 0.165202719999995, 0.834797280000005, 0.165202719999995 ] mass: 65.380000 reduced_to: 39 - symbol: Zn # 44 coordinates: [ 0.834797280000005, 0.165202719999995, 0.165202719999995 ] mass: 65.380000 reduced_to: 40 - symbol: Zn # 45 coordinates: [ 0.665202719999995, 0.665202719999995, 0.334797280000005 ] mass: 65.380000 reduced_to: 41 - symbol: Zn # 46 coordinates: [ 0.834797280000005, 0.834797280000005, 0.834797280000005 ] mass: 65.380000 reduced_to: 42nac: born_effective_charge: - # 1 (N) - [ -2.331484969130435, 0.068362610000000, -0.068362610000000 ] - [ 0.195124610000000, -2.561882489130435, -1.026739990000001 ] - [ -0.195124610000000, -1.026739990000001, -2.561882489130435 ] - # 2 (N) - [ -2.331484969130435, -0.068362610000000, -0.068362610000000 ] - [ -0.195124610000000, -2.561882489130435, 1.026739990000001 ] - [ -0.195124610000000, 1.026739990000001, -2.561882489130435 ] - # 3 (N) - [ -2.561882489130435, 0.195124610000000, 1.026739990000001 ] - [ 0.068362610000000, -2.331484969130435, 0.068362610000000 ] - [ 1.026739990000001, 0.195124610000000, -2.561882489130435 ] - # 4 (N) - [ -2.561882489130435, 1.026739990000001, 0.195124610000000 ] - [ 1.026739990000001, -2.561882489130435, 0.195124610000000 ] - [ 0.068362610000000, 0.068362610000000, -2.331484969130435 ] - # 5 (N) - [ -2.561882489130435, -0.195124610000000, -1.026739990000001 ] - [ -0.068362610000000, -2.331484969130435, 0.068362610000000 ] - [ -1.026739990000001, 0.195124610000000, -2.561882489130435 ] - # 6 (N) - [ -2.561882489130435, -0.195124610000000, 1.026739990000001 ] - [ -0.068362610000000, -2.331484969130435, -0.068362610000000 ] - [ 1.026739990000001, -0.195124610000000, -2.561882489130435 ] - # 7 (N) - [ -2.561882489130435, 1.026739990000001, -0.195124610000000 ] - [ 1.026739990000001, -2.561882489130435, -0.195124610000000 ] - [ -0.068362610000000, -0.068362610000000, -2.331484969130435 ] - # 8 (N) - [ -2.561882489130435, -1.026739990000001, -0.195124610000000 ] - [ -1.026739990000001, -2.561882489130435, 0.195124610000000 ] - [ -0.068362610000000, 0.068362610000000, -2.331484969130435 ] - # 9 (N) - [ -2.331484969130435, -0.068362610000000, 0.068362610000000 ] - [ -0.195124610000000, -2.561882489130435, -1.026739990000001 ] - [ 0.195124610000000, -1.026739990000001, -2.561882489130435 ] - # 10 (N) - [ -2.561882489130435, -1.026739990000001, 0.195124610000000 ] - [ -1.026739990000001, -2.561882489130435, -0.195124610000000 ] - [ 0.068362610000000, -0.068362610000000, -2.331484969130435 ] - # 11 (N) - [ -2.331484969130435, 0.068362610000000, 0.068362610000000 ] - [ 0.195124610000000, -2.561882489130435, 1.026739990000001 ] - [ 0.195124610000000, 1.026739990000001, -2.561882489130435 ] - # 12 (N) - [ -2.561882489130435, 0.195124610000000, -1.026739990000001 ] - [ 0.068362610000000, -2.331484969130435, -0.068362610000000 ] - [ -1.026739990000001, -0.195124610000000, -2.561882489130435 ] - # 13 (P) - [ 4.242253880869562, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 3.633780930869567, 0.244921980000000 ] - [ 0.000000000000000, -0.244921980000000, 3.633780930869567 ] - # 14 (P) - [ 4.242253880869562, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 3.633780930869567, -0.244921980000000 ] - [ 0.000000000000000, 0.244921980000000, 3.633780930869567 ] - # 15 (P) - [ 3.633780930869567, 0.000000000000000, 0.244921980000000 ] - [ -0.000000000000000, 4.242253880869562, -0.000000000000000 ] - [ -0.244921980000000, 0.000000000000000, 3.633780930869567 ] - # 16 (P) - [ 3.633780930869567, 0.000000000000000, -0.244921980000000 ] - [ -0.000000000000000, 4.242253880869562, -0.000000000000000 ] - [ 0.244921980000000, 0.000000000000000, 3.633780930869567 ] - # 17 (P) - [ 3.633780930869567, 0.244921980000000, 0.000000000000000 ] - [ -0.244921980000000, 3.633780930869567, -0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.242253880869562 ] - # 18 (P) - [ 3.633780930869567, -0.244921980000000, 0.000000000000000 ] - [ 0.244921980000000, 3.633780930869567, -0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.242253880869562 ] - # 19 (S) - [ -1.436821219130433, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, -1.436821219130433, -0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.436821219130433 ] - # 20 (Zn) - [ 2.059547380869565, -0.119673420000000, 0.119673420000000 ] - [ -0.119673420000000, 2.059547380869565, -0.119673420000000 ] - [ 0.119673420000000, -0.119673420000000, 2.059547380869565 ] - # 21 (Zn) - [ 2.059547380869565, -0.119673420000000, -0.119673420000000 ] - [ -0.119673420000000, 2.059547380869565, 0.119673420000000 ] - [ -0.119673420000000, 0.119673420000000, 2.059547380869565 ] - # 22 (Zn) - [ 2.059547380869565, 0.119673420000000, -0.119673420000000 ] - [ 0.119673420000000, 2.059547380869565, -0.119673420000000 ] - [ -0.119673420000000, -0.119673420000000, 2.059547380869565 ] - # 23 (Zn) - [ 2.059547380869565, 0.119673420000000, 0.119673420000000 ] - [ 0.119673420000000, 2.059547380869565, 0.119673420000000 ] - [ 0.119673420000000, 0.119673420000000, 2.059547380869565 ] dielectric_constant: - [ 4.539997490000001, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 4.539997490000001, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.539997490000001 ] unit_conversion_factor: 14.399652dataset: displacements: - # 1 - [ -0.0122243678108621, 0.0150020740982644, 0.0229238435777019 ] - [ 0.0008088340401719, -0.0182590673237916, -0.0237897509016111 ] - [ -0.0077644076730920, -0.0289742903844398, -0.0004521838168176 ] - [ 0.0078259197429396, 0.0269130337447000, 0.0106978313145097 ] - [ -0.0062014701020789, 0.0006024264669421, -0.0293458489556010 ] - [ -0.0070865111030479, 0.0241569442400356, -0.0163163539239069 ] - [ 0.0073869754215222, -0.0290761609318035, -0.0000972604220177 ] - [ -0.0058371977493043, 0.0289198253711554, 0.0054379061170079 ] - [ 0.0049613125822821, 0.0238904758974596, 0.0174536683494844 ] - [ -0.0277332257757435, -0.0110902179520476, -0.0028062882688199 ] - [ 0.0088066141270841, 0.0267149679575093, 0.0104285202519771 ] - [ 0.0155824733535617, -0.0056660484909056, 0.0250016483193458 ] - 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[ 0.5255827400000000, -0.2591104300000000, 0.2976151000000000 ] - # 17 - [ 0.0324469500000000, -1.1987135600000001, -1.4202737299999999 ] - [ -0.4423092000000000, -0.1012142700000000, 0.3522034300000000 ] - [ 0.1551780700000000, 0.2839618400000000, -0.4257699200000000 ] - [ -0.8493107800000000, 0.8161212400000001, 0.5266734000000000 ] - [ -0.3527859100000000, 0.5153144500000000, -0.5098041999999999 ] - [ 0.8646050900000000, -0.3909748900000000, -1.1351169100000000 ] - [ -0.3303832500000000, 0.3596593500000000, 0.3528017500000000 ] - [ 1.0073568600000000, 0.9383094300000000, -0.0195789000000000 ] - [ 0.1182293500000000, -1.2512110200000000, -0.7830105900000001 ] - [ 1.2036198700000000, 0.9220751900000000, -0.6957318000000000 ] - [ -0.1885698800000000, -1.5042444099999999, 1.6382657400000000 ] - [ 0.8394201700000000, -0.8636184500000000, 0.7938138100000000 ] - [ 1.1160373099999998, -0.4663943800000000, -0.2377494600000000 ] - [ 0.7399436800000000, 0.1901578200000000, 0.0728435900000000 ] - 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[ -0.9116896900000000, 1.0165513200000000, 1.2144398700000001 ] - [ 1.6116235699999999, -0.8451443300000000, -0.0830273600000000 ] - [ 0.0548872800000000, -1.1309621500000000, -1.8708334900000001 ] - [ -0.5412043300000000, 1.4161689800000001, -0.9588963200000000 ] - [ -2.0158045100000002, -1.4778020300000001, 1.2657526600000000 ] - [ -0.6033924100000000, 1.0421173400000001, 0.0267047300000000 ] - [ 0.0811240400000000, 0.2286829500000000, 0.1947518000000000 ] - [ -0.2435310400000000, -0.0035476000000000, 0.0956006100000000 ] - [ 0.0191817600000000, 0.3111164800000000, 0.0522086700000000 ] - [ 0.1362232300000000, -0.0068872700000000, -0.1763308500000000 ] - [ -0.2680689900000000, 0.1872493900000000, 0.2588226600000000 ] - [ -0.0492525300000000, -0.0547403300000000, -0.0886412400000000 ] - [ 0.0210981200000000, -0.0512674900000000, 0.0771326600000000 ] - [ 0.1129016600000000, -0.3336619200000000, 0.1356189800000000 ] - [ -0.2279800100000000, 0.1559057800000000, -0.0935954400000000 ] - [ -0.4013468100000000, -0.1762706200000000, -0.0483781300000000 ] - # 102 - [ 0.4663851800000000, -0.2407206700000000, -0.0822535900000000 ] - [ -0.0797944300000000, 0.0910228000000000, 0.3958566000000000 ] - [ 0.5758421900000000, -0.5005813800000000, -0.2357427200000000 ] - [ 0.8831421000000000, -1.0287743700000000, 0.3214921800000000 ] - [ -1.5731991299999999, 0.0668175500000000, -1.6474357700000000 ] - [ -1.0146958000000001, 0.8838738399999999, 0.9433743600000001 ] - [ -0.1255975700000000, 0.3264922300000000, 0.3966445400000000 ] - [ -0.0168631500000000, -0.0884421100000000, 0.6350602000000000 ] - [ 0.1643703400000000, -0.3233142400000000, -0.4690105200000000 ] - [ 1.0406537400000000, 0.7347015600000001, -0.8728512300000000 ] - [ -0.6815019299999999, 0.1932550800000000, 0.0785189500000000 ] - [ -1.2661104900000000, 0.4444141400000000, -0.7648996700000000 ] - [ -1.1196640000000002, -0.4870534300000000, -0.9107616900000001 ] - [ -0.6718629600000000, -0.3057927700000000, 0.5417085200000000 ] - [ 1.0073948300000002, -0.6070409600000000, -0.9816501600000000 ] - [ 0.7281345299999999, -0.6455795400000000, -0.6535396600000000 ] - [ 0.8461914600000000, -0.8272599200000000, 1.1354577900000000 ] - [ 0.0597561400000000, 0.5287062699999999, 0.0736188200000000 ] - [ 1.0239189500000001, -0.5197491700000001, 0.5919147899999999 ] - [ -0.2944368300000000, 0.3453433700000000, -0.0091597100000000 ] - [ -0.1754266500000000, 0.2996884000000000, 0.6154154600000000 ] - [ 0.6977239700000000, 0.4113240600000000, 0.6397634500000000 ] - [ 0.1136593800000000, 0.2968042900000000, -0.6762721899999999 ] - [ 0.6215267200000000, -0.4855066500000000, 0.5462064599999999 ] - [ 0.9582505900000000, -0.4086864300000000, 1.0791160500000001 ] - [ 1.5298180200000000, -0.0348482600000000, -1.1426671499999999 ] - [ -1.3476582399999999, -0.5053217700000000, 0.8004286700000001 ] - [ -0.8974865700000000, 0.6585573500000000, -1.3949049499999999 ] - [ 0.3525703100000000, 0.7088436699999999, 1.7280340500000000 ] - [ 1.2886231099999998, 0.1420527000000000, -0.5867447300000000 ] - [ -2.8025103700000003, 0.6550103600000000, -0.9447993800000000 ] - [ 0.6045765000000001, -0.0483774600000000, -0.9635268000000000 ] - [ 0.1409875200000000, -0.7682474800000001, -1.7432420000000002 ] - [ -1.0044571200000001, -0.1033457200000000, 2.1663062200000001 ] - [ 0.7795131199999999, 0.2777397500000000, 0.4436359300000000 ] - [ -1.3315084200000000, 0.6333355800000000, 0.7871174800000000 ] - [ 0.2320348700000000, -0.1871232800000000, 0.1615319400000000 ] - [ -0.1414448700000000, -0.0654131000000000, 0.2355675500000000 ] - [ -0.1378248300000000, 0.0934405800000000, -0.0814032200000000 ] - [ 0.1442453200000000, -0.3728491200000000, 0.3822694100000000 ] - [ 0.1767498600000000, -0.2580331300000000, 0.0124085100000000 ] - [ 0.1391311400000000, 0.2399655200000000, 0.0245900400000000 ] - [ -0.2275231200000000, 0.0846927600000000, -0.2951909000000000 ] - [ 0.2375454100000000, 0.0469545700000000, -0.0031806400000000 ] - [ 0.1828364800000000, 0.1413399700000000, -0.2255614600000000 ] - [ -0.0860153200000000, 0.5076845200000001, -0.0512398500000000 ] - # 103 - [ -1.0077397299999999, -1.0184681000000000, -1.1586484500000001 ] - [ -0.3717971700000000, -0.7338535200000000, 0.4577680500000000 ] - [ -0.3906695100000000, 0.7405903500000001, 0.2081450300000000 ] - [ -0.0503184900000000, 0.1788716600000000, -0.6119071900000000 ] - [ 0.0704444700000000, 1.0354866700000001, -0.3536612200000000 ] - [ 0.8591131900000000, 0.5331757699999999, -0.7898513100000000 ] - [ 0.1091022100000000, 0.1296599600000000, -0.2748183400000000 ] - [ 1.2186893599999999, 0.9972845400000000, -0.4726235000000000 ] - [ 0.5655856200000000, 1.1733540199999999, 1.2839047500000000 ] - [ 0.5236055500000000, 0.6451711500000000, -0.5339694600000000 ] - [ 0.2240545600000000, -0.0152930400000000, 0.3441759800000000 ] - [ -0.3858151400000000, -0.8953405400000001, -0.7373165100000000 ] - [ 1.0793628499999999, 0.6187294200000000, 0.6417278799999999 ] - [ 0.6201289400000000, -0.6623939700000000, 0.6966237100000000 ] - [ 0.7770019499999999, -0.7639553800000000, -0.6012496300000000 ] - [ -0.3727510400000000, 0.4074808700000001, 0.3781832500000000 ] - [ 0.3875377100000000, 1.0913918999999999, 0.0086834700000000 ] - [ -0.1104374700000000, -0.2912230900000000, -0.3084432200000000 ] - [ 0.7631376100000000, -0.8103799400000000, -0.2641959100000000 ] - [ -1.1371630300000000, -1.3420974100000000, -0.4804724600000000 ] - [ -0.2741114400000000, 0.5800850800000000, 0.1656195100000000 ] - [ -0.0029756200000000, 0.6910012099999999, 0.5284183600000000 ] - [ -0.1201697800000000, -0.6971027900000000, 1.0818273300000001 ] - [ -0.4503485700000000, 0.2611187400000000, -0.1625532900000000 ] - [ 0.7540562500000000, -1.1855453899999999, 0.6473709700000000 ] - [ 0.4395093900000000, 1.1465837100000000, 1.2549784100000001 ] - [ -0.5233614900000000, -0.3341261500000000, -1.8281742699999999 ] - [ 1.4304663400000002, 1.2286489800000000, 1.1951327400000000 ] - [ -0.7247420400000000, -0.4547051800000000, -0.7101898999999999 ] - [ -0.3253769100000000, 0.0341484000000000, -1.3862027800000001 ] - [ -0.4501452100000000, -1.2945027400000000, 1.0285020499999999 ] - [ -0.1367820800000000, -0.2018647200000000, 1.1967383999999999 ] - [ 0.8995624700000000, 0.8549279200000000, 0.4903769400000000 ] - [ -1.3923452700000001, -1.2168997499999998, -0.8618449900000000 ] - [ -1.8218646800000000, -0.7072839599999999, -0.4224464300000000 ] - [ -0.5350800500000000, 0.6248484000000000, 0.1266248000000000 ] - [ 0.0707798200000000, 0.0857000800000000, 0.1222777400000000 ] - [ 0.1397656100000000, -0.1778774900000000, 0.2297063100000000 ] - [ -0.3486183400000000, 0.1566040000000000, -0.1876379600000000 ] - [ 0.0802409900000000, -0.0449233100000000, 0.1072324700000000 ] - [ 0.1974894700000000, -0.0657085800000000, 0.5089536000000000 ] - [ 0.0303994300000000, 0.2746312900000000, -0.1296913500000000 ] - [ 0.1043188400000000, -0.1437923200000000, -0.1853074200000000 ] - [ -0.1302802900000000, -0.0157985000000000, 0.0191751800000000 ] - [ -0.1563610400000000, -0.2488195100000000, -0.2680306800000000 ] - [ -0.1250982300000000, -0.1675387600000000, 0.0070893600000000 ] - # 104 - [ -0.6815088800000001, 0.6533919899999999, 0.7554894800000000 ] - [ 0.1270162900000000, 0.4514329200000000, -0.6265335000000000 ] - [ -0.1036379100000000, 0.0392942400000000, 0.3860353000000000 ] - [ 0.1780841300000000, -0.2104067800000000, -0.0249551300000000 ] - [ -0.2348354100000000, 0.8620694000000000, -0.3316846700000000 ] - [ -0.4910116200000000, -0.0440938900000000, 0.4073461800000000 ] - [ -0.7698477000000000, 0.6502513500000000, 0.5497100899999999 ] - [ 0.4259475500000000, 0.0425118400000000, 0.7556224000000000 ] - [ -0.2049526900000000, -1.4169044700000000, -0.9516027500000001 ] - [ 1.7755597700000001, 1.6868100699999999, -0.9224838500000000 ] - [ 0.0479170000000000, -1.7377210199999999, 1.6084926799999999 ] - [ -0.6009815500000000, 0.0989535900000000, -0.1353673600000000 ] - [ 0.1788011900000000, -1.0442473299999999, -1.3000782399999999 ] - [ -0.1439845000000000, -1.3533797399999998, 1.3158016100000001 ] - [ 0.2319241900000000, -0.4639748900000000, 0.1623051200000000 ] - [ -0.0773351500000000, 0.1454155200000000, 0.5255031099999999 ] - [ -0.3780674300000000, 0.9491830700000000, -0.7491952399999999 ] - [ 0.8395791499999999, 0.2151212400000000, -0.9292574100000000 ] - [ -0.4260918600000000, 0.4401516900000000, -0.3794766900000000 ] - [ 1.2482401999999999, 0.8966130200000000, 0.1830796800000000 ] - [ -0.4621561500000000, 0.0320520400000000, 0.7132081299999999 ] - [ 1.5414123300000000, 1.5854837200000000, -0.3106215600000000 ] - [ -0.3116733400000000, 0.7454431300000001, -0.3206072800000000 ] - [ -1.1706162000000000, -0.8312752000000000, -1.2882541299999999 ] - [ 0.9316527600000000, -1.7966698799999998, -0.5343756200000001 ] - [ 0.5557563299999999, -1.1530641300000000, -0.0688185600000000 ] - [ -0.8122965500000000, -0.0123950200000000, -1.0423458299999999 ] - [ -1.8478590399999999, -1.1458335900000001, 1.3121584799999999 ] - [ -0.1899347000000000, 0.4944592700000000, -1.3323533000000001 ] - [ 1.3640475699999999, 2.1189495700000003, 0.0012575400000000 ] - [ 0.8550761600000001, -1.6469087599999999, -0.2300150000000000 ] - [ 0.5768420300000000, 1.0927445900000001, 2.1815005400000000 ] - [ -0.3361644100000000, -0.0044701400000000, -1.7817273100000002 ] - [ -1.6377641300000001, -0.6695742400000001, 0.7148557799999999 ] - [ -0.0188572700000000, 0.2227453200000000, 1.6349094899999999 ] - [ -0.3493369000000000, 1.1554503700000001, -0.0240840900000000 ] - [ 0.0718487600000000, 0.1817560900000000, 0.3025853200000000 ] - [ -0.0981475400000000, 0.0069989000000000, 0.2805126500000000 ] - [ -0.1312177900000000, -0.4954008100000000, -0.1491830400000000 ] - [ -0.2040159200000000, -0.2653650000000000, -0.2196078400000000 ] - [ 0.4810857600000000, -0.0003293700000000, 0.2821210200000000 ] - [ -0.0287204700000000, -0.1240900600000000, -0.3460379300000000 ] - [ -0.0738632000000000, 0.0071628100000000, 0.1973892500000000 ] - [ -0.1124350900000000, -0.3840106900000000, -0.1581287100000000 ] - [ 0.4972819400000000, -0.0327544100000000, 0.5314939300000000 ] - [ -0.0307597400000000, 0.0584236500000000, -0.6445827100000000 ] - # 105 - [ -0.5595882900000001, -0.2049136000000000, -0.0519809100000000 ] - [ 0.4857503600000000, -0.7266779900000000, 1.2487829500000001 ] - [ 0.8323653600000001, 0.2891051600000000, -0.9275269300000000 ] - [ 0.8753614000000000, -1.3387365700000000, 0.9200303599999999 ] - [ -0.2911350900000000, -0.0027462500000000, -0.6719266899999999 ] - [ -0.1810900900000000, -0.5161271600000000, -0.1627839500000000 ] - [ 0.0113054300000000, -0.4317651200000000, 0.2301312800000000 ] - [ 0.0083116000000000, 0.2106791500000000, -0.8250025700000000 ] - [ -0.3130949700000000, 0.7925154600000001, 1.1615798300000000 ] - [ 0.5660612699999999, 0.0015430200000000, -0.4547201900000000 ] - [ 0.3133699200000000, 0.5721169600000000, -0.6770344800000000 ] - [ -0.3828705000000000, -0.9639535000000000, -0.4007183500000000 ] - [ 0.0044350100000000, -0.3930426400000000, -0.4904288500000000 ] - [ 0.0979937600000000, -0.2464945000000000, 0.0790876900000000 ] - [ 0.2252280200000000, -0.9791606100000000, 0.5048007200000000 ] - [ -0.8731937300000000, 1.0421443399999999, -0.1882747000000000 ] - [ 0.7564321000000001, 0.1478975500000000, 0.9451065900000001 ] - [ -0.4017572600000000, 0.3446865400000000, 0.0066505800000000 ] - [ -0.0394774800000000, 0.3214714300000000, 0.3553673600000000 ] - [ -0.4817619300000000, -0.3563362900000000, 0.6100106600000000 ] - [ -0.6277656300000000, -0.3706900900000000, -0.3431372600000000 ] - [ 0.5392100900000000, 0.3969279900000000, 0.9974838600000000 ] - [ -0.3416154900000000, 0.9042643100000001, -0.6717865599999999 ] - [ 0.6124478000000000, 0.3168796700000000, 1.0569508000000001 ] - [ -0.3206873900000000, 1.1840493600000002, -0.6816470200000001 ] - [ -0.0760653400000000, 1.9668771500000000, -0.6103730600000000 ] - [ 1.0334871100000000, -0.1837977800000000, -1.0230857600000001 ] - [ -0.4900034400000000, 0.8481417000000001, -1.8737894300000000 ] - [ 0.4448836400000000, 0.0993500700000000, 1.8580441999999999 ] - [ -0.2481022200000000, 1.0353717100000002, -0.0777658300000000 ] - [ -1.6102292899999999, -1.0082778999999999, -1.0399460199999999 ] - [ 0.6661401400000000, -2.1191666599999999, -0.0526689900000000 ] - [ 0.1954738100000000, 0.0081524700000000, 0.3813474500000000 ] - [ -0.7512065200000000, -0.3139299300000000, 1.0905125899999999 ] - [ 0.5240128199999999, -1.2230649000000000, 0.5372190900000000 ] - [ -0.2344197800000000, 0.9259778400000001, -0.5963696199999999 ] - [ -0.1140973400000000, 0.0631274000000000, 0.3405753600000000 ] - [ -0.0459448400000000, 0.0320518700000000, -0.4045373500000000 ] - [ -0.1152435100000000, -0.1839516200000000, 0.1507646700000000 ] - [ -0.0067706200000000, -0.1831206900000000, 0.0868071000000000 ] - [ 0.4831531900000000, 0.2175167300000000, -0.2273634100000000 ] - [ -0.0981126100000000, 0.3325731400000000, 0.0954945400000000 ] - [ 0.3043046300000000, 0.1369857300000000, 0.1560880800000000 ] - [ 0.0228494400000000, 0.0569150400000000, 0.2138728200000000 ] - [ -0.1961396300000000, -0.2206207200000000, -0.1371341500000000 ] - [ -0.2022038800000000, -0.2807473100000000, -0.4367064800000000 ] - # 106 - [ -0.7679806200000000, 0.4749952800000000, -0.3580876800000000 ] - [ 0.2583863300000000, -0.4145207700000000, 0.5212353100000000 ] - [ -0.1139323400000000, 0.1675229900000000, 0.0041476200000000 ] - [ 0.1612996200000000, -0.2354390800000000, 0.4001211800000000 ] - [ 1.0974724400000000, 0.7213590599999999, 1.1148666400000000 ] - [ -0.7517139100000001, 0.3851714500000000, 0.7351855400000000 ] - [ -0.4167813400000000, 0.7913139400000000, 1.3425772300000001 ] - [ 0.2935978000000000, 0.1179725500000000, 1.3732334399999999 ] - [ 0.2365906500000000, -1.1434289100000001, -0.6898431800000000 ] - [ -0.8566372000000000, -0.5921702700000000, 0.9325383200000000 ] - [ -0.4290522000000000, 0.1442354100000000, 0.0662820200000000 ] - [ -0.8105281799999999, -0.9025784000000000, -1.2930909199999998 ] - [ -0.5348316700000000, 0.9400507800000000, 0.6505312900000000 ] - [ 0.3659703100000000, -0.3101046500000000, -0.1037867400000000 ] - [ -0.7357745700000000, 0.5610307700000000, 1.3008383000000001 ] - [ 0.3315295400000000, -0.3575781900000000, -0.7426069900000000 ] - 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[ -1.3160936399999998, 0.8936917599999999, 1.0246673899999998 ] - [ 0.6607616199999999, 1.5291330900000000, -0.0495824100000000 ] - [ 1.4125768600000002, -1.9485329500000002, 0.0261840600000000 ] - [ -0.2423327800000000, 1.0810266100000001, -1.6007933900000000 ] - [ -0.0532283400000000, -0.2765782800000000, 0.1065745200000000 ] - [ -0.0939440200000000, -0.0293715800000000, -0.0722455100000000 ] - [ -0.2147721100000000, 0.0781004700000000, 0.0548542000000000 ] - [ -0.2260141300000000, 0.0116720400000000, 0.1422149800000000 ] - [ 0.0198658500000000, 0.1151684100000000, 0.1332378900000000 ] - [ 0.2092768300000000, -0.3364324500000000, -0.1833896000000000 ] - [ 0.1794163300000000, 0.3251924400000000, 0.0110763100000000 ] - [ -0.3153179800000000, -0.1868547500000000, -0.3849019000000000 ] - [ -0.2430610800000000, 0.1636409200000000, -0.1712113000000000 ] - [ 0.4458303400000000, 0.0973016300000000, 0.0322920300000000 ] - # 107 - [ -0.5326188400000000, -0.2902681100000000, -0.5949798199999999 ] - 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