# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/5b578cdd-a4f0-4e21-a999-98c0aa168d30/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 K2SiP2 / Ibam (72) / materials id 8235](https://mdr.nims.go.jp/datasets/749676c2-3320-4468-9c6c-13974502517d) ## 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: "Ibam" number: 72 Hall_symbol: "-I 2 2c"primitive_matrix:- [ -0.500000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, -0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, -0.500000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 3 ]primitive_cell: lattice: - [ -3.417039200000000, 6.454429540000000, 3.045580030000000 ] # a - [ 3.417039200000000, -6.454429540000000, 3.045580030000000 ] # b - [ 3.417039200000000, 6.454429540000000, -3.045580030000000 ] # c points: - symbol: Si # 1 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 28.085500 - symbol: Si # 2 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 28.085500 - symbol: P # 3 coordinates: [ 0.597605900000000, 0.835764730000000, 0.433370630000000 ] mass: 30.973762 - symbol: P # 4 coordinates: [ 0.902394100000000, 0.335764730000000, 0.238158830000000 ] mass: 30.973762 - symbol: P # 5 coordinates: [ 0.097605900000000, 0.664235270000000, 0.761841170000000 ] mass: 30.973762 - symbol: P # 6 coordinates: [ 0.402394100000000, 0.164235270000000, 0.566629370000000 ] mass: 30.973762 - symbol: K # 7 coordinates: [ 0.145819780000000, 0.160567560000000, 0.306387340000000 ] mass: 39.098300 - symbol: K # 8 coordinates: [ 0.854180220000000, 0.839432440000000, 0.693612660000000 ] mass: 39.098300 - symbol: K # 9 coordinates: [ 0.354180220000000, 0.660567560000000, 0.014747780000000 ] mass: 39.098300 - symbol: K # 10 coordinates: [ 0.645819780000000, 0.339432440000000, 0.985252220000000 ] mass: 39.098300 reciprocal_lattice: # without 2pi - [ 0.000000000000000, 0.077466179915878, 0.164172339940120 ] # a* - [ 0.146325508937679, 0.000000000000000, 0.164172339940120 ] # b* - [ 0.146325508937679, 0.077466179915878, 0.000000000000000 ] # c*unit_cell: lattice: - [ 6.834078400000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 12.908859079999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.091160060000000 ] # c points: - symbol: Si # 1 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 2 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 28.085500 reduced_to: 2 - symbol: Si # 3 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 4 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 28.085500 reduced_to: 2 - symbol: P # 5 coordinates: [ 0.835764730000000, 0.597605900000000, 0.000000000000000 ] mass: 30.973762 reduced_to: 5 - symbol: P # 6 coordinates: [ 0.335764730000000, 0.902394100000000, 0.000000000000000 ] mass: 30.973762 reduced_to: 6 - symbol: P # 7 coordinates: [ 0.164235270000000, 0.597605900000000, 0.500000000000000 ] mass: 30.973762 reduced_to: 7 - symbol: P # 8 coordinates: [ 0.664235270000000, 0.902394100000000, 0.500000000000000 ] mass: 30.973762 reduced_to: 8 - symbol: P # 9 coordinates: [ 0.335764730000000, 0.097605900000000, 0.500000000000000 ] mass: 30.973762 reduced_to: 5 - symbol: P # 10 coordinates: [ 0.835764730000000, 0.402394100000000, 0.500000000000000 ] mass: 30.973762 reduced_to: 6 - symbol: P # 11 coordinates: [ 0.664235270000000, 0.097605900000000, 0.000000000000000 ] mass: 30.973762 reduced_to: 7 - symbol: P # 12 coordinates: [ 0.164235270000000, 0.402394100000000, 0.000000000000000 ] mass: 30.973762 reduced_to: 8 - symbol: K # 13 coordinates: [ 0.660567560000000, 0.645819780000000, 0.500000000000000 ] mass: 39.098300 reduced_to: 13 - symbol: K # 14 coordinates: [ 0.839432440000000, 0.854180220000000, 0.000000000000000 ] mass: 39.098300 reduced_to: 14 - symbol: K # 15 coordinates: [ 0.160567560000000, 0.854180220000000, 0.500000000000000 ] mass: 39.098300 reduced_to: 15 - symbol: K # 16 coordinates: [ 0.339432440000000, 0.645819780000000, 0.000000000000000 ] mass: 39.098300 reduced_to: 16 - symbol: K # 17 coordinates: [ 0.160567560000000, 0.145819780000000, 0.000000000000000 ] mass: 39.098300 reduced_to: 13 - symbol: K # 18 coordinates: [ 0.339432440000000, 0.354180220000000, 0.500000000000000 ] mass: 39.098300 reduced_to: 14 - symbol: K # 19 coordinates: [ 0.660567560000000, 0.354180220000000, 0.000000000000000 ] mass: 39.098300 reduced_to: 15 - symbol: K # 20 coordinates: [ 0.839432440000000, 0.145819780000000, 0.500000000000000 ] mass: 39.098300 reduced_to: 16supercell: lattice: - [ 13.668156800000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 12.908859079999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 18.273480180000000 ] # c points: - symbol: Si # 1 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 2 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.583333333333333 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.583333333333333 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 5 coordinates: [ 0.000000000000000, 0.500000000000000, 0.916666666666667 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 6 coordinates: [ 0.500000000000000, 0.500000000000000, 0.916666666666667 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 7 coordinates: [ 0.000000000000000, 0.500000000000000, 0.083333333333333 ] mass: 28.085500 reduced_to: 7 - symbol: Si # 8 coordinates: [ 0.500000000000000, 0.500000000000000, 0.083333333333333 ] mass: 28.085500 reduced_to: 7 - symbol: Si # 9 coordinates: [ 0.000000000000000, 0.500000000000000, 0.416666666666667 ] mass: 28.085500 reduced_to: 7 - symbol: Si # 10 coordinates: [ 0.500000000000000, 0.500000000000000, 0.416666666666667 ] mass: 28.085500 reduced_to: 7 - symbol: Si # 11 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 28.085500 reduced_to: 7 - symbol: Si # 12 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 28.085500 reduced_to: 7 - symbol: Si # 13 coordinates: [ 0.250000000000000, 0.000000000000000, 0.083333333333333 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 14 coordinates: [ 0.750000000000000, 0.000000000000000, 0.083333333333333 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 15 coordinates: [ 0.250000000000000, 0.000000000000000, 0.416666666666667 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 16 coordinates: [ 0.750000000000000, 0.000000000000000, 0.416666666666667 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 17 coordinates: [ 0.250000000000000, 0.000000000000000, 0.750000000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 18 coordinates: [ 0.750000000000000, 0.000000000000000, 0.750000000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 19 coordinates: [ 0.250000000000000, 0.000000000000000, 0.250000000000000 ] mass: 28.085500 reduced_to: 7 - symbol: Si # 20 coordinates: [ 0.750000000000000, 0.000000000000000, 0.250000000000000 ] mass: 28.085500 reduced_to: 7 - symbol: Si # 21 coordinates: [ 0.250000000000000, 0.000000000000000, 0.583333333333333 ] mass: 28.085500 reduced_to: 7 - symbol: Si # 22 coordinates: [ 0.750000000000000, 0.000000000000000, 0.583333333333333 ] mass: 28.085500 reduced_to: 7 - symbol: Si # 23 coordinates: [ 0.250000000000000, 0.000000000000000, 0.916666666666667 ] mass: 28.085500 reduced_to: 7 - symbol: Si # 24 coordinates: [ 0.750000000000000, 0.000000000000000, 0.916666666666667 ] mass: 28.085500 reduced_to: 7 - symbol: P # 25 coordinates: [ 0.417882365000000, 0.597605900000000, 0.000000000000000 ] mass: 30.973762 reduced_to: 25 - symbol: P # 26 coordinates: [ 0.917882365000000, 0.597605900000000, 0.000000000000000 ] mass: 30.973762 reduced_to: 25 - symbol: P # 27 coordinates: [ 0.417882365000000, 0.597605900000000, 0.333333333333333 ] mass: 30.973762 reduced_to: 25 - symbol: P # 28 coordinates: [ 0.917882365000000, 0.597605900000000, 0.333333333333333 ] mass: 30.973762 reduced_to: 25 - symbol: P # 29 coordinates: [ 0.417882365000000, 0.597605900000000, 0.666666666666667 ] mass: 30.973762 reduced_to: 25 - symbol: P # 30 coordinates: [ 0.917882365000000, 0.597605900000000, 0.666666666666667 ] mass: 30.973762 reduced_to: 25 - symbol: P # 31 coordinates: [ 0.167882365000000, 0.902394100000000, 0.000000000000000 ] mass: 30.973762 reduced_to: 31 - symbol: P # 32 coordinates: [ 0.667882365000000, 0.902394100000000, 0.000000000000000 ] mass: 30.973762 reduced_to: 31 - symbol: P # 33 coordinates: [ 0.167882365000000, 0.902394100000000, 0.333333333333333 ] mass: 30.973762 reduced_to: 31 - symbol: P # 34 coordinates: [ 0.667882365000000, 0.902394100000000, 0.333333333333333 ] mass: 30.973762 reduced_to: 31 - symbol: P # 35 coordinates: [ 0.167882365000000, 0.902394100000000, 0.666666666666667 ] mass: 30.973762 reduced_to: 31 - symbol: P # 36 coordinates: [ 0.667882365000000, 0.902394100000000, 0.666666666666667 ] mass: 30.973762 reduced_to: 31 - symbol: P # 37 coordinates: [ 0.082117635000000, 0.597605900000000, 0.166666666666667 ] mass: 30.973762 reduced_to: 37 - symbol: P # 38 coordinates: [ 0.582117635000000, 0.597605900000000, 0.166666666666667 ] mass: 30.973762 reduced_to: 37 - symbol: P # 39 coordinates: [ 0.082117635000000, 0.597605900000000, 0.500000000000000 ] mass: 30.973762 reduced_to: 37 - symbol: P # 40 coordinates: [ 0.582117635000000, 0.597605900000000, 0.500000000000000 ] mass: 30.973762 reduced_to: 37 - symbol: P # 41 coordinates: [ 0.082117635000000, 0.597605900000000, 0.833333333333333 ] mass: 30.973762 reduced_to: 37 - symbol: P # 42 coordinates: [ 0.582117635000000, 0.597605900000000, 0.833333333333333 ] mass: 30.973762 reduced_to: 37 - symbol: P # 43 coordinates: [ 0.332117635000000, 0.902394100000000, 0.166666666666667 ] mass: 30.973762 reduced_to: 43 - symbol: P # 44 coordinates: [ 0.832117635000000, 0.902394100000000, 0.166666666666667 ] mass: 30.973762 reduced_to: 43 - symbol: P # 45 coordinates: [ 0.332117635000000, 0.902394100000000, 0.500000000000000 ] mass: 30.973762 reduced_to: 43 - symbol: P # 46 coordinates: [ 0.832117635000000, 0.902394100000000, 0.500000000000000 ] mass: 30.973762 reduced_to: 43 - symbol: P # 47 coordinates: [ 0.332117635000000, 0.902394100000000, 0.833333333333333 ] mass: 30.973762 reduced_to: 43 - symbol: P # 48 coordinates: [ 0.832117635000000, 0.902394100000000, 0.833333333333333 ] mass: 30.973762 reduced_to: 43 - symbol: P # 49 coordinates: [ 0.167882365000000, 0.097605900000000, 0.166666666666667 ] mass: 30.973762 reduced_to: 25 - symbol: P # 50 coordinates: [ 0.667882365000000, 0.097605900000000, 0.166666666666667 ] mass: 30.973762 reduced_to: 25 - symbol: P # 51 coordinates: [ 0.167882365000000, 0.097605900000000, 0.500000000000000 ] mass: 30.973762 reduced_to: 25 - symbol: P # 52 coordinates: [ 0.667882365000000, 0.097605900000000, 0.500000000000000 ] mass: 30.973762 reduced_to: 25 - symbol: P # 53 coordinates: [ 0.167882365000000, 0.097605900000000, 0.833333333333333 ] mass: 30.973762 reduced_to: 25 - symbol: P # 54 coordinates: [ 0.667882365000000, 0.097605900000000, 0.833333333333333 ] mass: 30.973762 reduced_to: 25 - symbol: P # 55 coordinates: [ 0.417882365000000, 0.402394100000000, 0.166666666666667 ] mass: 30.973762 reduced_to: 31 - symbol: P # 56 coordinates: [ 0.917882365000000, 0.402394100000000, 0.166666666666667 ] mass: 30.973762 reduced_to: 31 - symbol: P # 57 coordinates: [ 0.417882365000000, 0.402394100000000, 0.500000000000000 ] mass: 30.973762 reduced_to: 31 - symbol: P # 58 coordinates: [ 0.917882365000000, 0.402394100000000, 0.500000000000000 ] mass: 30.973762 reduced_to: 31 - symbol: P # 59 coordinates: [ 0.417882365000000, 0.402394100000000, 0.833333333333333 ] mass: 30.973762 reduced_to: 31 - symbol: P # 60 coordinates: [ 0.917882365000000, 0.402394100000000, 0.833333333333333 ] mass: 30.973762 reduced_to: 31 - symbol: P # 61 coordinates: [ 0.332117635000000, 0.097605900000000, 0.000000000000000 ] mass: 30.973762 reduced_to: 37 - symbol: P # 62 coordinates: [ 0.832117635000000, 0.097605900000000, 0.000000000000000 ] mass: 30.973762 reduced_to: 37 - symbol: P # 63 coordinates: [ 0.332117635000000, 0.097605900000000, 0.333333333333333 ] mass: 30.973762 reduced_to: 37 - symbol: P # 64 coordinates: [ 0.832117635000000, 0.097605900000000, 0.333333333333333 ] mass: 30.973762 reduced_to: 37 - symbol: P # 65 coordinates: [ 0.332117635000000, 0.097605900000000, 0.666666666666667 ] mass: 30.973762 reduced_to: 37 - symbol: P # 66 coordinates: [ 0.832117635000000, 0.097605900000000, 0.666666666666667 ] mass: 30.973762 reduced_to: 37 - symbol: P # 67 coordinates: [ 0.082117635000000, 0.402394100000000, 0.000000000000000 ] mass: 30.973762 reduced_to: 43 - symbol: P # 68 coordinates: [ 0.582117635000000, 0.402394100000000, 0.000000000000000 ] mass: 30.973762 reduced_to: 43 - symbol: P # 69 coordinates: [ 0.082117635000000, 0.402394100000000, 0.333333333333333 ] mass: 30.973762 reduced_to: 43 - symbol: P # 70 coordinates: [ 0.582117635000000, 0.402394100000000, 0.333333333333333 ] mass: 30.973762 reduced_to: 43 - symbol: P # 71 coordinates: [ 0.082117635000000, 0.402394100000000, 0.666666666666667 ] mass: 30.973762 reduced_to: 43 - symbol: P # 72 coordinates: [ 0.582117635000000, 0.402394100000000, 0.666666666666667 ] mass: 30.973762 reduced_to: 43 - symbol: K # 73 coordinates: [ 0.330283780000000, 0.645819780000000, 0.166666666666667 ] mass: 39.098300 reduced_to: 73 - symbol: K # 74 coordinates: [ 0.830283780000000, 0.645819780000000, 0.166666666666667 ] mass: 39.098300 reduced_to: 73 - symbol: K # 75 coordinates: [ 0.330283780000000, 0.645819780000000, 0.500000000000000 ] mass: 39.098300 reduced_to: 73 - symbol: K # 76 coordinates: [ 0.830283780000000, 0.645819780000000, 0.500000000000000 ] mass: 39.098300 reduced_to: 73 - symbol: K # 77 coordinates: [ 0.330283780000000, 0.645819780000000, 0.833333333333333 ] mass: 39.098300 reduced_to: 73 - symbol: K # 78 coordinates: [ 0.830283780000000, 0.645819780000000, 0.833333333333333 ] mass: 39.098300 reduced_to: 73 - symbol: K # 79 coordinates: [ 0.419716220000000, 0.854180220000000, 0.000000000000000 ] mass: 39.098300 reduced_to: 79 - symbol: K # 80 coordinates: [ 0.919716220000000, 0.854180220000000, 0.000000000000000 ] mass: 39.098300 reduced_to: 79 - symbol: K # 81 coordinates: [ 0.419716220000000, 0.854180220000000, 0.333333333333333 ] mass: 39.098300 reduced_to: 79 - symbol: K # 82 coordinates: [ 0.919716220000000, 0.854180220000000, 0.333333333333333 ] mass: 39.098300 reduced_to: 79 - symbol: K # 83 coordinates: [ 0.419716220000000, 0.854180220000000, 0.666666666666667 ] mass: 39.098300 reduced_to: 79 - symbol: K # 84 coordinates: [ 0.919716220000000, 0.854180220000000, 0.666666666666667 ] mass: 39.098300 reduced_to: 79 - symbol: K # 85 coordinates: [ 0.080283780000000, 0.854180220000000, 0.166666666666667 ] mass: 39.098300 reduced_to: 85 - symbol: K # 86 coordinates: [ 0.580283780000000, 0.854180220000000, 0.166666666666667 ] mass: 39.098300 reduced_to: 85 - symbol: K # 87 coordinates: [ 0.080283780000000, 0.854180220000000, 0.500000000000000 ] mass: 39.098300 reduced_to: 85 - symbol: K # 88 coordinates: [ 0.580283780000000, 0.854180220000000, 0.500000000000000 ] mass: 39.098300 reduced_to: 85 - symbol: K # 89 coordinates: [ 0.080283780000000, 0.854180220000000, 0.833333333333333 ] mass: 39.098300 reduced_to: 85 - symbol: K # 90 coordinates: [ 0.580283780000000, 0.854180220000000, 0.833333333333333 ] mass: 39.098300 reduced_to: 85 - symbol: K # 91 coordinates: [ 0.169716220000000, 0.645819780000000, 0.000000000000000 ] mass: 39.098300 reduced_to: 91 - symbol: K # 92 coordinates: [ 0.669716220000000, 0.645819780000000, 0.000000000000000 ] mass: 39.098300 reduced_to: 91 - symbol: K # 93 coordinates: [ 0.169716220000000, 0.645819780000000, 0.333333333333333 ] mass: 39.098300 reduced_to: 91 - symbol: K # 94 coordinates: [ 0.669716220000000, 0.645819780000000, 0.333333333333333 ] mass: 39.098300 reduced_to: 91 - symbol: K # 95 coordinates: [ 0.169716220000000, 0.645819780000000, 0.666666666666667 ] mass: 39.098300 reduced_to: 91 - symbol: K # 96 coordinates: [ 0.669716220000000, 0.645819780000000, 0.666666666666667 ] mass: 39.098300 reduced_to: 91 - symbol: K # 97 coordinates: [ 0.080283780000000, 0.145819780000000, 0.000000000000000 ] mass: 39.098300 reduced_to: 73 - symbol: K # 98 coordinates: [ 0.580283780000000, 0.145819780000000, 0.000000000000000 ] mass: 39.098300 reduced_to: 73 - symbol: K # 99 coordinates: [ 0.080283780000000, 0.145819780000000, 0.333333333333333 ] mass: 39.098300 reduced_to: 73 - symbol: K # 100 coordinates: [ 0.580283780000000, 0.145819780000000, 0.333333333333333 ] mass: 39.098300 reduced_to: 73 - symbol: K # 101 coordinates: [ 0.080283780000000, 0.145819780000000, 0.666666666666667 ] mass: 39.098300 reduced_to: 73 - symbol: K # 102 coordinates: [ 0.580283780000000, 0.145819780000000, 0.666666666666667 ] mass: 39.098300 reduced_to: 73 - symbol: K # 103 coordinates: [ 0.169716220000000, 0.354180220000000, 0.166666666666667 ] mass: 39.098300 reduced_to: 79 - symbol: K # 104 coordinates: [ 0.669716220000000, 0.354180220000000, 0.166666666666667 ] mass: 39.098300 reduced_to: 79 - symbol: K # 105 coordinates: [ 0.169716220000000, 0.354180220000000, 0.500000000000000 ] mass: 39.098300 reduced_to: 79 - symbol: K # 106 coordinates: [ 0.669716220000000, 0.354180220000000, 0.500000000000000 ] mass: 39.098300 reduced_to: 79 - symbol: K # 107 coordinates: [ 0.169716220000000, 0.354180220000000, 0.833333333333333 ] mass: 39.098300 reduced_to: 79 - symbol: K # 108 coordinates: [ 0.669716220000000, 0.354180220000000, 0.833333333333333 ] mass: 39.098300 reduced_to: 79 - symbol: K # 109 coordinates: [ 0.330283780000000, 0.354180220000000, 0.000000000000000 ] mass: 39.098300 reduced_to: 85 - symbol: K # 110 coordinates: [ 0.830283780000000, 0.354180220000000, 0.000000000000000 ] mass: 39.098300 reduced_to: 85 - symbol: K # 111 coordinates: [ 0.330283780000000, 0.354180220000000, 0.333333333333333 ] mass: 39.098300 reduced_to: 85 - symbol: K # 112 coordinates: [ 0.830283780000000, 0.354180220000000, 0.333333333333333 ] mass: 39.098300 reduced_to: 85 - symbol: K # 113 coordinates: [ 0.330283780000000, 0.354180220000000, 0.666666666666667 ] mass: 39.098300 reduced_to: 85 - symbol: K # 114 coordinates: [ 0.830283780000000, 0.354180220000000, 0.666666666666667 ] mass: 39.098300 reduced_to: 85 - symbol: K # 115 coordinates: [ 0.419716220000000, 0.145819780000000, 0.166666666666667 ] mass: 39.098300 reduced_to: 91 - symbol: K # 116 coordinates: [ 0.919716220000000, 0.145819780000000, 0.166666666666667 ] mass: 39.098300 reduced_to: 91 - symbol: K # 117 coordinates: [ 0.419716220000000, 0.145819780000000, 0.500000000000000 ] mass: 39.098300 reduced_to: 91 - symbol: K # 118 coordinates: [ 0.919716220000000, 0.145819780000000, 0.500000000000000 ] mass: 39.098300 reduced_to: 91 - symbol: K # 119 coordinates: [ 0.419716220000000, 0.145819780000000, 0.833333333333333 ] mass: 39.098300 reduced_to: 91 - symbol: K # 120 coordinates: [ 0.919716220000000, 0.145819780000000, 0.833333333333333 ] mass: 39.098300 reduced_to: 91born_effective_charge:- # 1 (Si) - [ 0.590324240000000, -0.000000000000000, -0.000000000000000 ] - [ -0.000000000000000, 0.800691890000000, -0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, 4.136689800000000 ]- # 2 (Si) - [ 0.590324240000000, -0.000000000000000, -0.000000000000000 ] - [ -0.000000000000000, 0.800691890000000, -0.000000000000000 ] - [ -0.000000000000001, 0.000000000000001, 4.136689800000000 ]- # 3 (P) - [ -1.526217970000000, 0.462219120000000, 0.000000000000000 ] - [ 0.532790580000000, -1.556760400000000, 0.000000000000000 ] - 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