# Fileset [phono3py_mlp_eval_fc3_disp.yaml.xz](https://mdr.nims.go.jp/filesets/b40f550e-ee80-48a6-a0f6-72f88ac4a052/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 Sr(AsO3)2 / P6_3/mcm (193) / materials id 983061](https://mdr.nims.go.jp/datasets/02abbd94-814b-4bfd-8a86-4a6bca6a17dc) ## Fulltext phono3py: version: "3.21.0" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_group: type: "P6_3/mcm" number: 193 Hall_symbol: "-P 6c 2"primitive_matrix:- [ 1.000000000000000, 0.000000000000000, 0.000000000000000 ]- [ 0.000000000000000, 1.000000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 4.885877341639066, 0.000000000000000, 0.000000000000000 ] # a - [ -2.442938670819533, 4.231293897634211, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.870693520000000 ] # c points: - symbol: Sr # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 87.620000 - symbol: Sr # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 87.620000 - symbol: As # 3 coordinates: [ 0.333333333333333, 0.666666666666667, 0.000000000000000 ] mass: 74.921600 - symbol: As # 4 coordinates: [ 0.666666666666667, 0.333333333333333, 0.000000000000000 ] mass: 74.921600 - symbol: As # 5 coordinates: [ 0.333333333333333, 0.666666666666667, 0.500000000000000 ] mass: 74.921600 - symbol: As # 6 coordinates: [ 0.666666666666667, 0.333333333333333, 0.500000000000000 ] mass: 74.921600 - symbol: O # 7 coordinates: [ 0.000000000000000, 0.382692663349649, 0.903692664560725 ] mass: 15.999400 - symbol: O # 8 coordinates: [ 0.382692663349649, 0.000000000000000, 0.903692664560725 ] mass: 15.999400 - symbol: O # 9 coordinates: [ 0.617307336650351, 0.617307336650351, 0.903692664560725 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.000000000000000, 0.382692663349649, 0.596307335439275 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.382692663349649, 0.000000000000000, 0.596307335439275 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.617307336650351, 0.617307336650351, 0.596307335439275 ] mass: 15.999400 - symbol: O # 13 coordinates: [ 0.617307336650351, 0.000000000000000, 0.403692664560725 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.000000000000000, 0.617307336650351, 0.403692664560725 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.382692663349649, 0.382692663349649, 0.403692664560725 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.000000000000000, 0.617307336650351, 0.096307335439275 ] mass: 15.999400 - symbol: O # 17 coordinates: [ 0.617307336650351, 0.000000000000000, 0.096307335439275 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.382692663349649, 0.382692663349649, 0.096307335439275 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.204671531861365, 0.118167164015612, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.236334328031224, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.091990451037939 ] # c*unit_cell: lattice: - [ 4.885877341639066, 0.000000000000000, 0.000000000000000 ] # a - [ -2.442938670819533, 4.231293897634211, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.870693520000000 ] # c points: - symbol: Sr # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 87.620000 reduced_to: 2 - symbol: As # 3 coordinates: [ 0.333333333333333, 0.666666666666667, 0.000000000000000 ] mass: 74.921600 reduced_to: 3 - symbol: As # 4 coordinates: [ 0.666666666666667, 0.333333333333333, 0.000000000000000 ] mass: 74.921600 reduced_to: 4 - symbol: As # 5 coordinates: [ 0.333333333333333, 0.666666666666667, 0.500000000000000 ] mass: 74.921600 reduced_to: 5 - symbol: As # 6 coordinates: [ 0.666666666666667, 0.333333333333333, 0.500000000000000 ] mass: 74.921600 reduced_to: 6 - symbol: O # 7 coordinates: [ 0.000000000000000, 0.382692663349649, 0.903692664560725 ] mass: 15.999400 reduced_to: 7 - symbol: O # 8 coordinates: [ 0.382692663349649, 0.000000000000000, 0.903692664560725 ] mass: 15.999400 reduced_to: 8 - symbol: O # 9 coordinates: [ 0.617307336650351, 0.617307336650351, 0.903692664560725 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.000000000000000, 0.382692663349649, 0.596307335439275 ] mass: 15.999400 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.382692663349649, 0.000000000000000, 0.596307335439275 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.617307336650351, 0.617307336650351, 0.596307335439275 ] mass: 15.999400 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.617307336650351, 0.000000000000000, 0.403692664560725 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.000000000000000, 0.617307336650351, 0.403692664560725 ] mass: 15.999400 reduced_to: 14 - symbol: O # 15 coordinates: [ 0.382692663349649, 0.382692663349649, 0.403692664560725 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.000000000000000, 0.617307336650351, 0.096307335439275 ] mass: 15.999400 reduced_to: 16 - symbol: O # 17 coordinates: [ 0.617307336650351, 0.000000000000000, 0.096307335439275 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.382692663349649, 0.382692663349649, 0.096307335439275 ] mass: 15.999400 reduced_to: 18supercell: lattice: - [ 9.771754683278132, 0.000000000000000, 0.000000000000000 ] # a - [ -4.885877341639066, 8.462587795268423, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.870693520000000 ] # c points: - symbol: Sr # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 87.620000 reduced_to: 5 - symbol: Sr # 6 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 87.620000 reduced_to: 5 - symbol: Sr # 7 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 87.620000 reduced_to: 5 - symbol: Sr # 8 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 87.620000 reduced_to: 5 - symbol: As # 9 coordinates: [ 0.166666666666666, 0.333333333333333, 0.000000000000000 ] mass: 74.921600 reduced_to: 9 - symbol: As # 10 coordinates: [ 0.666666666666667, 0.333333333333333, 0.000000000000000 ] mass: 74.921600 reduced_to: 9 - symbol: As # 11 coordinates: [ 0.166666666666666, 0.833333333333333, 0.000000000000000 ] mass: 74.921600 reduced_to: 9 - symbol: As # 12 coordinates: [ 0.666666666666667, 0.833333333333333, 0.000000000000000 ] mass: 74.921600 reduced_to: 9 - symbol: As # 13 coordinates: [ 0.333333333333333, 0.166666666666666, 0.000000000000000 ] mass: 74.921600 reduced_to: 13 - symbol: As # 14 coordinates: [ 0.833333333333333, 0.166666666666666, 0.000000000000000 ] mass: 74.921600 reduced_to: 13 - symbol: As # 15 coordinates: [ 0.333333333333333, 0.666666666666667, 0.000000000000000 ] mass: 74.921600 reduced_to: 13 - symbol: As # 16 coordinates: [ 0.833333333333333, 0.666666666666667, 0.000000000000000 ] mass: 74.921600 reduced_to: 13 - symbol: As # 17 coordinates: [ 0.166666666666666, 0.333333333333333, 0.500000000000000 ] mass: 74.921600 reduced_to: 17 - symbol: As # 18 coordinates: [ 0.666666666666667, 0.333333333333333, 0.500000000000000 ] mass: 74.921600 reduced_to: 17 - symbol: As # 19 coordinates: [ 0.166666666666666, 0.833333333333333, 0.500000000000000 ] mass: 74.921600 reduced_to: 17 - symbol: As # 20 coordinates: [ 0.666666666666667, 0.833333333333333, 0.500000000000000 ] mass: 74.921600 reduced_to: 17 - symbol: As # 21 coordinates: [ 0.333333333333333, 0.166666666666666, 0.500000000000000 ] mass: 74.921600 reduced_to: 21 - symbol: As # 22 coordinates: [ 0.833333333333333, 0.166666666666666, 0.500000000000000 ] mass: 74.921600 reduced_to: 21 - symbol: As # 23 coordinates: [ 0.333333333333333, 0.666666666666667, 0.500000000000000 ] mass: 74.921600 reduced_to: 21 - symbol: As # 24 coordinates: [ 0.833333333333333, 0.666666666666667, 0.500000000000000 ] mass: 74.921600 reduced_to: 21 - symbol: O # 25 coordinates: [ 0.000000000000000, 0.191346331674825, 0.903692664560725 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.500000000000000, 0.191346331674825, 0.903692664560725 ] mass: 15.999400 reduced_to: 25 - symbol: O # 27 coordinates: [ 0.000000000000000, 0.691346331674825, 0.903692664560725 ] mass: 15.999400 reduced_to: 25 - symbol: O # 28 coordinates: [ 0.500000000000000, 0.691346331674825, 0.903692664560725 ] mass: 15.999400 reduced_to: 25 - symbol: O # 29 coordinates: [ 0.191346331674825, 0.000000000000000, 0.903692664560725 ] mass: 15.999400 reduced_to: 29 - symbol: O # 30 coordinates: [ 0.691346331674825, 0.000000000000000, 0.903692664560725 ] mass: 15.999400 reduced_to: 29 - symbol: O # 31 coordinates: [ 0.191346331674825, 0.500000000000000, 0.903692664560725 ] mass: 15.999400 reduced_to: 29 - symbol: O # 32 coordinates: [ 0.691346331674825, 0.500000000000000, 0.903692664560725 ] mass: 15.999400 reduced_to: 29 - symbol: O # 33 coordinates: [ 0.308653668325175, 0.308653668325175, 0.903692664560725 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.808653668325175, 0.308653668325175, 0.903692664560725 ] mass: 15.999400 reduced_to: 33 - symbol: O # 35 coordinates: [ 0.308653668325175, 0.808653668325175, 0.903692664560725 ] mass: 15.999400 reduced_to: 33 - symbol: O # 36 coordinates: [ 0.808653668325175, 0.808653668325175, 0.903692664560725 ] mass: 15.999400 reduced_to: 33 - symbol: O # 37 coordinates: [ 0.000000000000000, 0.191346331674825, 0.596307335439275 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.500000000000000, 0.191346331674825, 0.596307335439275 ] mass: 15.999400 reduced_to: 37 - symbol: O # 39 coordinates: [ 0.000000000000000, 0.691346331674825, 0.596307335439275 ] mass: 15.999400 reduced_to: 37 - symbol: O # 40 coordinates: [ 0.500000000000000, 0.691346331674825, 0.596307335439275 ] mass: 15.999400 reduced_to: 37 - symbol: O # 41 coordinates: [ 0.191346331674825, 0.000000000000000, 0.596307335439275 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.691346331674825, 0.000000000000000, 0.596307335439275 ] mass: 15.999400 reduced_to: 41 - symbol: O # 43 coordinates: [ 0.191346331674825, 0.500000000000000, 0.596307335439275 ] mass: 15.999400 reduced_to: 41 - symbol: O # 44 coordinates: [ 0.691346331674825, 0.500000000000000, 0.596307335439275 ] mass: 15.999400 reduced_to: 41 - symbol: O # 45 coordinates: [ 0.308653668325175, 0.308653668325175, 0.596307335439275 ] mass: 15.999400 reduced_to: 45 - symbol: O # 46 coordinates: [ 0.808653668325175, 0.308653668325175, 0.596307335439275 ] mass: 15.999400 reduced_to: 45 - symbol: O # 47 coordinates: [ 0.308653668325175, 0.808653668325175, 0.596307335439275 ] mass: 15.999400 reduced_to: 45 - symbol: O # 48 coordinates: [ 0.808653668325175, 0.808653668325175, 0.596307335439275 ] mass: 15.999400 reduced_to: 45 - symbol: O # 49 coordinates: [ 0.308653668325175, 0.000000000000000, 0.403692664560725 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.808653668325175, 0.000000000000000, 0.403692664560725 ] mass: 15.999400 reduced_to: 49 - symbol: O # 51 coordinates: [ 0.308653668325175, 0.500000000000000, 0.403692664560725 ] mass: 15.999400 reduced_to: 49 - symbol: O # 52 coordinates: [ 0.808653668325175, 0.500000000000000, 0.403692664560725 ] mass: 15.999400 reduced_to: 49 - symbol: O # 53 coordinates: [ 0.000000000000000, 0.308653668325175, 0.403692664560725 ] mass: 15.999400 reduced_to: 53 - symbol: O # 54 coordinates: [ 0.500000000000000, 0.308653668325175, 0.403692664560725 ] mass: 15.999400 reduced_to: 53 - symbol: O # 55 coordinates: [ 0.000000000000000, 0.808653668325175, 0.403692664560725 ] mass: 15.999400 reduced_to: 53 - symbol: O # 56 coordinates: [ 0.500000000000000, 0.808653668325175, 0.403692664560725 ] mass: 15.999400 reduced_to: 53 - symbol: O # 57 coordinates: [ 0.191346331674825, 0.191346331674825, 0.403692664560725 ] mass: 15.999400 reduced_to: 57 - symbol: O # 58 coordinates: [ 0.691346331674825, 0.191346331674825, 0.403692664560725 ] mass: 15.999400 reduced_to: 57 - symbol: O # 59 coordinates: [ 0.191346331674825, 0.691346331674825, 0.403692664560725 ] mass: 15.999400 reduced_to: 57 - symbol: O # 60 coordinates: [ 0.691346331674825, 0.691346331674825, 0.403692664560725 ] mass: 15.999400 reduced_to: 57 - symbol: O # 61 coordinates: [ 0.000000000000000, 0.308653668325175, 0.096307335439275 ] mass: 15.999400 reduced_to: 61 - symbol: O # 62 coordinates: [ 0.500000000000000, 0.308653668325175, 0.096307335439275 ] mass: 15.999400 reduced_to: 61 - symbol: O # 63 coordinates: [ 0.000000000000000, 0.808653668325175, 0.096307335439275 ] mass: 15.999400 reduced_to: 61 - symbol: O # 64 coordinates: [ 0.500000000000000, 0.808653668325175, 0.096307335439275 ] mass: 15.999400 reduced_to: 61 - symbol: O # 65 coordinates: [ 0.308653668325175, 0.000000000000000, 0.096307335439275 ] mass: 15.999400 reduced_to: 65 - symbol: O # 66 coordinates: [ 0.808653668325175, 0.000000000000000, 0.096307335439275 ] mass: 15.999400 reduced_to: 65 - symbol: O # 67 coordinates: [ 0.308653668325175, 0.500000000000000, 0.096307335439275 ] mass: 15.999400 reduced_to: 65 - symbol: O # 68 coordinates: [ 0.808653668325175, 0.500000000000000, 0.096307335439275 ] mass: 15.999400 reduced_to: 65 - symbol: O # 69 coordinates: [ 0.191346331674825, 0.191346331674825, 0.096307335439275 ] mass: 15.999400 reduced_to: 69 - symbol: O # 70 coordinates: [ 0.691346331674825, 0.191346331674825, 0.096307335439275 ] mass: 15.999400 reduced_to: 69 - symbol: O # 71 coordinates: [ 0.191346331674825, 0.691346331674825, 0.096307335439275 ] mass: 15.999400 reduced_to: 69 - symbol: O # 72 coordinates: [ 0.691346331674825, 0.691346331674825, 0.096307335439275 ] mass: 15.999400 reduced_to: 69nac: born_effective_charge: - # 1 (Sr) - [ 2.423594671111111, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 2.423594671111111, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.538405320000000 ] - # 2 (Sr) - [ 2.423594671111111, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 2.423594671111111, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.538405320000000 ] - # 3 (As) - [ 4.789074491111111, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 4.789074491111112, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.670872730000001 ] - # 4 (As) - [ 4.789074491111111, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 4.789074491111112, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.670872730000001 ] - # 5 (As) - [ 4.789074491111111, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 4.789074491111112, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.670872730000001 ] - # 6 (As) - [ 4.789074491111111, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 4.789074491111112, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.670872730000001 ] - # 7 (O) - [ -2.210720978226234, -0.364476091147757, 0.147187932014693 ] - [ -0.364476091147755, -1.789860239551543, -0.254936976510445 ] - [ 0.197324107156026, -0.341775379152408, -1.480025130000000 ] - # 8 (O) - [ -1.579429870214206, -0.000000000000010, -0.294375864029392 ] - [ 0.000000000000000, -2.421151347563572, 0.000000000000000 ] - [ -0.394648214312051, 0.000000000000005, -1.480025130000000 ] - # 9 (O) - [ -2.210720978226226, 0.364476091147768, 0.147187932014699 ] - [ 0.364476091147755, -1.789860239551553, 0.254936976510444 ] - [ 0.197324107156026, 0.341775379152403, -1.480025130000000 ] - # 10 (O) - [ -2.210720978226234, -0.364476091147757, -0.147187932014693 ] - [ -0.364476091147755, -1.789860239551543, 0.254936976510445 ] - [ -0.197324107156026, 0.341775379152408, -1.480025130000000 ] - # 11 (O) - [ -1.579429870214206, -0.000000000000010, 0.294375864029392 ] - [ 0.000000000000000, -2.421151347563572, 0.000000000000000 ] - [ 0.394648214312051, -0.000000000000005, -1.480025130000000 ] - # 12 (O) - [ -2.210720978226226, 0.364476091147768, -0.147187932014699 ] - [ 0.364476091147755, -1.789860239551553, -0.254936976510444 ] - [ -0.197324107156026, -0.341775379152403, -1.480025130000000 ] - # 13 (O) - [ -1.579429870214206, -0.000000000000010, 0.294375864029392 ] - [ 0.000000000000000, -2.421151347563572, 0.000000000000000 ] - [ 0.394648214312051, -0.000000000000005, -1.480025130000000 ] - # 14 (O) - [ -2.210720978226234, -0.364476091147757, -0.147187932014693 ] - [ -0.364476091147755, -1.789860239551543, 0.254936976510445 ] - [ -0.197324107156026, 0.341775379152408, -1.480025130000000 ] - # 15 (O) - [ -2.210720978226226, 0.364476091147768, -0.147187932014699 ] - [ 0.364476091147755, -1.789860239551553, -0.254936976510444 ] - [ -0.197324107156026, -0.341775379152403, -1.480025130000000 ] - # 16 (O) - [ -2.210720978226234, -0.364476091147757, 0.147187932014693 ] - [ -0.364476091147755, -1.789860239551543, -0.254936976510445 ] - [ 0.197324107156026, -0.341775379152408, -1.480025130000000 ] - # 17 (O) - [ -1.579429870214206, -0.000000000000010, -0.294375864029392 ] - [ 0.000000000000000, -2.421151347563572, 0.000000000000000 ] - [ -0.394648214312051, 0.000000000000005, -1.480025130000000 ] - # 18 (O) - [ -2.210720978226226, 0.364476091147768, 0.147187932014699 ] - [ 0.364476091147755, -1.789860239551553, 0.254936976510444 ] - [ 0.197324107156026, 0.341775379152403, -1.480025130000000 ] dielectric_constant: - [ 3.686711410000000, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.686711410000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.076415570000000 ] unit_conversion_factor: 14.399652displacement_pairs:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] displacement_id: 1 paired_with: - atom: 1 pair_distance: 0.00000000 displacements: - [ -0.0033425798770824, 0.0057895181754641, 0.0074369778177224 ] - [ 0.0033425798770824, -0.0057895181754641, -0.0074369778177224 ] displacement_ids: [ 13, 14 ] - atom: 2 pair_distance: 4.88587734 displacements: - [ -0.0033425798770824, 0.0057895181754641, 0.0074369778177224 ] - [ 0.0033425798770824, -0.0057895181754641, -0.0074369778177224 ] displacement_ids: [ 15, 16 ] - 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