# Fileset [phono3py_mlp_eval_fc3_disp.yaml.xz](https://mdr.nims.go.jp/filesets/37cdb42c-f200-4248-91e7-f83e09cb04c1/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 Ba2Mg3H10 / C2/m (12) / materials id 733604](https://mdr.nims.go.jp/datasets/d1d43d99-d7a7-4e85-a3e2-f51e7bd25811) ## Fulltext phono3py: version: "3.21.0" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_group: type: "C2/m" number: 12 Hall_symbol: "-C 2y"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 8.898814375138789, -2.897549170000000, 0.000000000000000 ] # a - 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symbol: H # 69 coordinates: [ 0.523166152158336, 0.000000000000000, 0.186533483720529 ] mass: 1.007940 reduced_to: 69 - symbol: H # 70 coordinates: [ 0.523166152158336, 0.500000000000000, 0.186533483720529 ] mass: 1.007940 reduced_to: 69 - symbol: H # 71 coordinates: [ 0.976833847841664, 0.250000000000000, 0.813466516279471 ] mass: 1.007940 reduced_to: 71 - symbol: H # 72 coordinates: [ 0.976833847841664, 0.750000000000000, 0.813466516279471 ] mass: 1.007940 reduced_to: 71 - symbol: H # 73 coordinates: [ 0.000000000000000, 0.111560811190426, 0.500000000000000 ] mass: 1.007940 reduced_to: 73 - symbol: H # 74 coordinates: [ 0.000000000000000, 0.611560811190426, 0.500000000000000 ] mass: 1.007940 reduced_to: 73 - symbol: H # 75 coordinates: [ 0.000000000000000, 0.388439188809574, 0.500000000000000 ] mass: 1.007940 reduced_to: 75 - symbol: H # 76 coordinates: [ 0.000000000000000, 0.888439188809574, 0.500000000000000 ] mass: 1.007940 reduced_to: 75 - symbol: H # 77 coordinates: [ 0.750000000000000, 0.375000000000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 77 - symbol: H # 78 coordinates: [ 0.750000000000000, 0.875000000000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 77 - symbol: H # 79 coordinates: [ 0.750000000000000, 0.125000000000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 79 - symbol: H # 80 coordinates: [ 0.750000000000000, 0.625000000000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 79 - symbol: H # 81 coordinates: [ 0.110564697811338, 0.132962625403578, 0.019571312149049 ] mass: 1.007940 reduced_to: 41 - symbol: H # 82 coordinates: [ 0.110564697811338, 0.632962625403578, 0.019571312149049 ] mass: 1.007940 reduced_to: 41 - symbol: H # 83 coordinates: [ 0.110564697811338, 0.367037374596422, 0.019571312149049 ] mass: 1.007940 reduced_to: 43 - symbol: H # 84 coordinates: [ 0.110564697811338, 0.867037374596422, 0.019571312149049 ] mass: 1.007940 reduced_to: 43 - symbol: H # 85 coordinates: [ 0.389435302188662, 0.117037374596422, 0.980428687850951 ] mass: 1.007940 reduced_to: 45 - symbol: H # 86 coordinates: [ 0.389435302188662, 0.617037374596422, 0.980428687850951 ] mass: 1.007940 reduced_to: 45 - symbol: H # 87 coordinates: [ 0.389435302188662, 0.382962625403578, 0.980428687850951 ] mass: 1.007940 reduced_to: 47 - symbol: H # 88 coordinates: [ 0.389435302188662, 0.882962625403578, 0.980428687850951 ] mass: 1.007940 reduced_to: 47 - symbol: H # 89 coordinates: [ 0.151245957841254, 0.119222697393597, 0.485549455450814 ] mass: 1.007940 reduced_to: 49 - symbol: H # 90 coordinates: [ 0.151245957841254, 0.619222697393596, 0.485549455450814 ] mass: 1.007940 reduced_to: 49 - symbol: H # 91 coordinates: [ 0.151245957841254, 0.380777302606404, 0.485549455450814 ] mass: 1.007940 reduced_to: 51 - symbol: H # 92 coordinates: [ 0.151245957841254, 0.880777302606404, 0.485549455450814 ] mass: 1.007940 reduced_to: 51 - symbol: H # 93 coordinates: [ 0.348754042158746, 0.130777302606403, 0.514450544549186 ] mass: 1.007940 reduced_to: 53 - symbol: H # 94 coordinates: [ 0.348754042158746, 0.630777302606404, 0.514450544549186 ] mass: 1.007940 reduced_to: 53 - symbol: H # 95 coordinates: [ 0.348754042158746, 0.369222697393596, 0.514450544549186 ] mass: 1.007940 reduced_to: 55 - symbol: H # 96 coordinates: [ 0.348754042158746, 0.869222697393596, 0.514450544549186 ] mass: 1.007940 reduced_to: 55 - symbol: H # 97 coordinates: [ 0.021249517610819, 0.000000000000000, 0.175637067287375 ] mass: 1.007940 reduced_to: 57 - symbol: H # 98 coordinates: [ 0.021249517610819, 0.500000000000000, 0.175637067287375 ] mass: 1.007940 reduced_to: 57 - symbol: H # 99 coordinates: [ 0.478750482389181, 0.250000000000000, 0.824362932712625 ] mass: 1.007940 reduced_to: 59 - symbol: H # 100 coordinates: [ 0.478750482389181, 0.750000000000000, 0.824362932712625 ] mass: 1.007940 reduced_to: 59 - symbol: H # 101 coordinates: [ 0.133761541595488, 0.000000000000000, 0.742966441345112 ] mass: 1.007940 reduced_to: 61 - symbol: H # 102 coordinates: [ 0.133761541595488, 0.500000000000000, 0.742966441345112 ] mass: 1.007940 reduced_to: 61 - symbol: H # 103 coordinates: [ 0.366238458404512, 0.250000000000000, 0.257033558654888 ] mass: 1.007940 reduced_to: 63 - symbol: H # 104 coordinates: [ 0.366238458404512, 0.750000000000000, 0.257033558654888 ] mass: 1.007940 reduced_to: 63 - symbol: H # 105 coordinates: [ 0.233167799651008, 0.000000000000000, 0.279589532163810 ] mass: 1.007940 reduced_to: 65 - symbol: H # 106 coordinates: [ 0.233167799651008, 0.500000000000000, 0.279589532163810 ] mass: 1.007940 reduced_to: 65 - symbol: H # 107 coordinates: [ 0.266832200348992, 0.250000000000000, 0.720410467836190 ] mass: 1.007940 reduced_to: 67 - symbol: H # 108 coordinates: [ 0.266832200348992, 0.750000000000000, 0.720410467836190 ] mass: 1.007940 reduced_to: 67 - symbol: H # 109 coordinates: [ 0.023166152158336, 0.250000000000000, 0.186533483720529 ] mass: 1.007940 reduced_to: 69 - symbol: H # 110 coordinates: [ 0.023166152158336, 0.750000000000000, 0.186533483720529 ] mass: 1.007940 reduced_to: 69 - symbol: H # 111 coordinates: [ 0.476833847841664, 0.000000000000000, 0.813466516279471 ] mass: 1.007940 reduced_to: 71 - symbol: H # 112 coordinates: [ 0.476833847841664, 0.500000000000000, 0.813466516279471 ] mass: 1.007940 reduced_to: 71 - symbol: H # 113 coordinates: [ 0.500000000000000, 0.361560811190426, 0.500000000000000 ] mass: 1.007940 reduced_to: 73 - symbol: H # 114 coordinates: [ 0.500000000000000, 0.861560811190426, 0.500000000000000 ] mass: 1.007940 reduced_to: 73 - symbol: H # 115 coordinates: [ 0.500000000000000, 0.138439188809574, 0.500000000000000 ] mass: 1.007940 reduced_to: 75 - symbol: H # 116 coordinates: [ 0.500000000000000, 0.638439188809574, 0.500000000000000 ] mass: 1.007940 reduced_to: 75 - symbol: H # 117 coordinates: [ 0.250000000000000, 0.125000000000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 77 - symbol: H # 118 coordinates: [ 0.250000000000000, 0.625000000000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 77 - symbol: H # 119 coordinates: [ 0.250000000000000, 0.375000000000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 79 - symbol: H # 120 coordinates: [ 0.250000000000000, 0.875000000000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 79nac: born_effective_charge: - # 1 (Ba) - [ 2.388247040000000, 0.000000000000000, -0.072502680666667 ] - [ 0.000000000000000, 2.376580380000000, 0.000000000000000 ] - [ -0.048234700666667, 0.000000000000000, 2.435237370666667 ] - # 2 (Ba) - [ 2.388247040000000, 0.000000000000000, -0.072502680666667 ] - [ 0.000000000000000, 2.376580380000000, 0.000000000000000 ] - [ -0.048234700666667, 0.000000000000000, 2.435237370666667 ] - # 3 (Ba) - [ 2.265298989999999, 0.000000000000000, -0.033383400666667 ] - [ 0.000000000000000, 2.523606500000000, 0.000000000000000 ] - [ -0.078758260666667, 0.000000000000000, 2.208818000666667 ] - # 4 (Ba) - [ 2.265298989999999, 0.000000000000000, -0.033383400666667 ] - [ 0.000000000000000, 2.523606500000000, 0.000000000000000 ] - [ -0.078758260666667, 0.000000000000000, 2.208818000666667 ] - # 5 (Mg) - [ 1.903514080000000, 0.000000000000000, 0.109869829333333 ] - [ 0.000000000000000, 1.727676520000000, 0.000000000000000 ] - [ 0.149759609333333, 0.000000000000000, 2.039394780666667 ] - # 6 (Mg) - [ 1.903514080000000, 0.000000000000000, 0.109869829333333 ] - [ 0.000000000000000, 1.727676520000000, 0.000000000000000 ] - [ 0.149759609333333, 0.000000000000000, 2.039394780666667 ] - # 7 (Mg) - [ 1.657829790000000, 0.000000000000000, 0.013717219333333 ] - [ 0.000000000000000, 1.863805060000000, 0.000000000000000 ] - [ 0.051321179333333, 0.000000000000000, 1.733613130666666 ] - # 8 (Mg) - [ 1.657829790000000, 0.000000000000000, 0.013717219333333 ] - [ 0.000000000000000, 1.863805060000000, 0.000000000000000 ] - [ 0.051321179333333, 0.000000000000000, 1.733613130666666 ] - # 9 (Mg) - [ 1.924342320000000, 0.000000000000000, -0.031090830666667 ] - [ 0.000000000000000, 1.895473930000000, 0.000000000000000 ] - [ -0.039768730666667, 0.000000000000000, 1.525790140666667 ] - # 10 (Mg) - [ 1.924342320000000, 0.000000000000000, -0.031090830666667 ] - [ 0.000000000000000, 1.895473930000000, 0.000000000000000 ] - [ -0.039768730666667, 0.000000000000000, 1.525790140666667 ] - # 11 (H) - [ -1.107219860000000, 0.028417320000000, -0.008480660666667 ] - [ 0.011140650000000, -0.955790100000000, 0.011551860000000 ] - [ -0.022994260666667, -0.017391560000000, -0.890285169333333 ] - # 12 (H) - [ -1.107219860000000, -0.028417320000000, -0.008480660666667 ] - [ -0.011140650000000, -0.955790100000000, -0.011551860000000 ] - [ -0.022994260666667, 0.017391560000000, -0.890285169333333 ] - # 13 (H) - [ -1.107219860000000, 0.028417320000000, -0.008480660666667 ] - [ 0.011140650000000, -0.955790100000000, 0.011551860000000 ] - [ -0.022994260666667, -0.017391560000000, -0.890285169333333 ] - # 14 (H) - [ -1.107219860000000, -0.028417320000000, -0.008480660666667 ] - [ -0.011140650000000, -0.955790100000000, -0.011551860000000 ] - [ -0.022994260666667, 0.017391560000000, -0.890285169333333 ] - # 15 (H) - [ -1.055807640000000, -0.018994130000000, 0.050055889333333 ] - [ -0.059833140000000, -1.021059900000000, 0.012261310000000 ] - [ 0.064664169333333, 0.057826910000000, -0.974690579333333 ] - # 16 (H) - [ -1.055807640000000, 0.018994130000000, 0.050055889333333 ] - [ 0.059833140000000, -1.021059900000000, -0.012261310000000 ] - [ 0.064664169333333, -0.057826910000000, -0.974690579333333 ] - # 17 (H) - [ -1.055807640000000, -0.018994130000000, 0.050055889333333 ] - [ -0.059833140000000, -1.021059900000000, 0.012261310000000 ] - [ 0.064664169333333, 0.057826910000000, -0.974690579333333 ] - # 18 (H) - [ -1.055807640000000, 0.018994130000000, 0.050055889333333 ] - [ 0.059833140000000, -1.021059900000000, -0.012261310000000 ] - [ 0.064664169333333, -0.057826910000000, -0.974690579333333 ] - # 19 (H) - [ -0.795368300000000, 0.000000000000000, -0.003459900666667 ] - [ 0.000000000000000, -0.970649390000000, 0.000000000000000 ] - [ -0.000553430666667, 0.000000000000000, -1.167116159333333 ] - # 20 (H) - [ -0.795368300000000, 0.000000000000000, -0.003459900666667 ] - [ 0.000000000000000, -0.970649390000000, 0.000000000000000 ] - [ -0.000553430666667, 0.000000000000000, -1.167116159333333 ] - # 21 (H) - [ -0.878054780000000, 0.000000000000000, -0.021492680666667 ] - [ 0.000000000000000, -1.143878800000000, 0.000000000000000 ] - [ -0.024323250666667, 0.000000000000000, -1.123828669333333 ] - # 22 (H) - [ -0.878054780000000, 0.000000000000000, -0.021492680666667 ] - [ 0.000000000000000, -1.143878800000000, 0.000000000000000 ] - [ -0.024323250666667, 0.000000000000000, -1.123828669333333 ] - # 23 (H) - [ -0.916457720000000, 0.000000000000000, 0.029627509333333 ] - [ 0.000000000000000, -1.151237080000000, 0.000000000000000 ] - [ 0.058428049333333, 0.000000000000000, -1.097143839333333 ] - # 24 (H) - [ -0.916457720000000, 0.000000000000000, 0.029627509333333 ] - [ 0.000000000000000, -1.151237080000000, 0.000000000000000 ] - [ 0.058428049333333, 0.000000000000000, -1.097143839333333 ] - # 25 (H) - [ -1.095149030000000, 0.000000000000000, 0.029794949333333 ] - [ 0.000000000000000, -0.963939020000000, 0.000000000000000 ] - [ 0.037523249333333, 0.000000000000000, -0.918648569333333 ] - # 26 (H) - [ -1.095149030000000, 0.000000000000000, 0.029794949333333 ] - [ 0.000000000000000, -0.963939020000000, 0.000000000000000 ] - [ 0.037523249333333, 0.000000000000000, -0.918648569333333 ] - # 27 (H) - [ -1.067959690000000, 0.000000000000000, -0.104428950666667 ] - [ 0.000000000000000, -1.049859070000000, 0.000000000000000 ] - [ -0.165935110666667, 0.000000000000000, -0.859403019333334 ] - # 28 (H) - [ -1.067959690000000, 0.000000000000000, -0.104428950666667 ] - [ 0.000000000000000, -1.049859070000000, 0.000000000000000 ] - [ -0.165935110666667, 0.000000000000000, -0.859403019333334 ] - # 29 (H) - [ -1.060187700000000, -0.011898550000000, 0.000198479333333 ] - [ -0.018367380000000, -1.153879030000000, 0.044087280000000 ] - [ -0.022798420666667, 0.007585460000000, -1.046761669333334 ] - # 30 (H) - [ -1.060187700000000, 0.011898550000000, 0.000198479333333 ] - [ 0.018367380000000, -1.153879030000000, -0.044087280000000 ] - [ -0.022798420666667, -0.007585460000000, -1.046761669333334 ] dielectric_constant: - [ 4.807224790000000, 0.000000000000000, -0.030268300000000 ] - [ 0.000000000000000, 4.869454430000000, 0.000000000000000 ] - [ -0.030273470000000, 0.000000000000000, 4.745094760000000 ] 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: - [ 0.0083797562654591, 0.0054570765920499, 0.0000000000000000 ] - [ -0.0083797562654591, -0.0054570765920499, 0.0000000000000000 ] - [ -0.0037201246237471, 0.0000000000000000, 0.0092822773490017 ] - [ 0.0037201246237471, 0.0000000000000000, -0.0092822773490017 ] displacement_ids: [ 79, 80, 81, 82 ] - atom: 2 pair_distance: 5.79509834 displacements: - [ 0.0083797562654591, 0.0054570765920499, 0.0000000000000000 ] - [ -0.0083797562654591, -0.0054570765920499, 0.0000000000000000 ] - [ -0.0037201246237471, 0.0000000000000000, 0.0092822773490017 ] - [ 0.0037201246237471, 0.0000000000000000, -0.0092822773490017 ] displacement_ids: [ 83, 84, 85, 86 ] - atom: 3 pair_distance: 4.01869449 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - [ -0.0037201246237471, 0.0000000000000000, 0.0092822773490017 ] - [ 0.0037201246237471, 0.0000000000000000, -0.0092822773490017 ] displacement_ids: [ 87, 88, 89, 90, 91, 92 ] - atom: 5 pair_distance: 4.19591566 displacements: - [ 0.0083797562654591, 0.0054570765920499, 0.0000000000000000 ] - [ -0.0083797562654591, -0.0054570765920499, 0.0000000000000000 ] - [ -0.0037201246237471, 0.0000000000000000, 0.0092822773490017 ] - [ 0.0037201246237471, 0.0000000000000000, -0.0092822773490017 ] displacement_ids: [ 93, 94, 95, 96 ] - atom: 6 pair_distance: 7.15463996 displacements: - [ 0.0083797562654591, 0.0054570765920499, 0.0000000000000000 ] - [ -0.0083797562654591, -0.0054570765920499, 0.0000000000000000 ] - [ -0.0037201246237471, 0.0000000000000000, 0.0092822773490017 ] - [ 0.0037201246237471, 0.0000000000000000, -0.0092822773490017 ] displacement_ids: [ 97, 98, 99, 100 ] - atom: 7 pair_distance: 4.24493758 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - [ -0.0037201246237471, 0.0000000000000000, 0.0092822773490017 ] - [ 0.0037201246237471, 0.0000000000000000, -0.0092822773490017 ] displacement_ids: [ 101, 102, 103, 104, 105, 106 ] - atom: 9 pair_distance: 9.35866916 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - [ -0.0037201246237471, 0.0000000000000000, 0.0092822773490017 ] - [ 0.0037201246237471, 0.0000000000000000, -0.0092822773490017 ] displacement_ids: [ 107, 108, 109, 110, 111, 112 ] - atom: 11 pair_distance: 7.38548684 displacements: - [ 0.0083797562654591, 0.0054570765920499, 0.0000000000000000 ] - [ -0.0083797562654591, -0.0054570765920499, 0.0000000000000000 ] - [ -0.0037201246237471, 0.0000000000000000, 0.0092822773490017 ] - [ 0.0037201246237471, 0.0000000000000000, -0.0092822773490017 ] displacement_ids: [ 113, 114, 115, 116 ] - atom: 12 pair_distance: 9.38768239 displacements: - [ 0.0083797562654591, 0.0054570765920499, 0.0000000000000000 ] - [ -0.0083797562654591, -0.0054570765920499, 0.0000000000000000 ] - [ -0.0037201246237471, 0.0000000000000000, 0.0092822773490017 ] - [ 0.0037201246237471, 0.0000000000000000, -0.0092822773490017 ] displacement_ids: [ 117, 118, 119, 120 ] - atom: 13 pair_distance: 7.22383982 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - [ -0.0037201246237471, 0.0000000000000000, 0.0092822773490017 ] - [ 0.0037201246237471, 0.0000000000000000, -0.0092822773490017 ] displacement_ids: [ 121, 122, 123, 124, 125, 126 ] - atom: 15 pair_distance: 5.80846540 displacements: - 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