# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/eb7c9d0c-6e0a-47c2-910e-5515f568365c/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 InTeCl / P2_1/c (14) / materials id 504630](https://mdr.nims.go.jp/datasets/c807435a-cff6-43c0-8157-82225d5a5465) ## 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: "P2_1/c" number: 14 Hall_symbol: "-P 2ybc"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 7.400783940000000, 0.000000000000000, -0.046183420000000 ] # a - [ 0.000000000000000, 14.150422310000000, 0.000000000000000 ] # b - [ -0.385626810000000, 0.000000000000000, 6.998451610000000 ] # c points: - symbol: In # 1 coordinates: [ 0.794114550000000, 0.024123050000000, 0.628868860000000 ] mass: 114.818000 - symbol: In # 2 coordinates: [ 0.205885450000000, 0.524123050000000, 0.871131140000000 ] mass: 114.818000 - symbol: In # 3 coordinates: [ 0.205885450000000, 0.975876950000000, 0.371131140000000 ] mass: 114.818000 - symbol: In # 4 coordinates: [ 0.794114550000000, 0.475876950000000, 0.128868860000000 ] mass: 114.818000 - symbol: In # 5 coordinates: [ 0.821032300000000, 0.310701160000000, 0.634453400000000 ] mass: 114.818000 - symbol: In # 6 coordinates: [ 0.178967700000000, 0.810701160000000, 0.865546600000000 ] mass: 114.818000 - symbol: In # 7 coordinates: [ 0.178967700000000, 0.689298840000000, 0.365546600000000 ] mass: 114.818000 - symbol: In # 8 coordinates: [ 0.821032300000000, 0.189298840000000, 0.134453400000000 ] mass: 114.818000 - symbol: Te # 9 coordinates: [ 0.160253920000000, 0.002490650000000, 0.766961190000000 ] mass: 127.600000 - symbol: Te # 10 coordinates: [ 0.839746080000000, 0.502490650000000, 0.733038810000000 ] mass: 127.600000 - symbol: Te # 11 coordinates: [ 0.839746080000000, 0.997509350000000, 0.233038810000000 ] mass: 127.600000 - symbol: Te # 12 coordinates: [ 0.160253920000000, 0.497509350000000, 0.266961190000000 ] mass: 127.600000 - symbol: Te # 13 coordinates: [ 0.599471390000000, 0.171627130000000, 0.776862360000000 ] mass: 127.600000 - symbol: Te # 14 coordinates: [ 0.400528610000000, 0.671627130000000, 0.723137640000000 ] mass: 127.600000 - symbol: Te # 15 coordinates: [ 0.400528610000000, 0.828372870000000, 0.223137640000000 ] mass: 127.600000 - symbol: Te # 16 coordinates: [ 0.599471390000000, 0.328372870000000, 0.276862360000000 ] mass: 127.600000 - symbol: Cl # 17 coordinates: [ 0.062538390000000, 0.232535030000000, 0.470311290000000 ] mass: 35.453000 - symbol: Cl # 18 coordinates: [ 0.937461610000000, 0.732535030000000, 0.029688710000000 ] mass: 35.453000 - symbol: Cl # 19 coordinates: [ 0.937461610000000, 0.767464970000000, 0.529688710000000 ] mass: 35.453000 - symbol: Cl # 20 coordinates: [ 0.062538390000000, 0.267464970000000, 0.970311290000000 ] mass: 35.453000 - symbol: Cl # 21 coordinates: [ 0.391972110000000, 0.396377980000000, 0.767388840000000 ] mass: 35.453000 - symbol: Cl # 22 coordinates: [ 0.608027890000000, 0.896377980000000, 0.732611160000000 ] mass: 35.453000 - symbol: Cl # 23 coordinates: [ 0.608027890000000, 0.603622020000000, 0.232611160000000 ] mass: 35.453000 - symbol: Cl # 24 coordinates: [ 0.391972110000000, 0.103622020000000, 0.267388840000000 ] mass: 35.453000 reciprocal_lattice: # without 2pi - [ 0.135167298494550, 0.000000000000000, 0.007447952352816 ] # a* - [ 0.000000000000000, 0.070669268951309, 0.000000000000000 ] # b* - [ 0.000891981321657, 0.000000000000000, 0.142937899360806 ] # c*unit_cell: lattice: - [ 7.400783940000000, 0.000000000000000, -0.046183420000000 ] # a - [ 0.000000000000000, 14.150422310000000, 0.000000000000000 ] # b - [ -0.385626810000000, 0.000000000000000, 6.998451610000000 ] # c points: - symbol: In # 1 coordinates: [ 0.794114550000000, 0.024123050000000, 0.628868860000000 ] mass: 114.818000 reduced_to: 1 - symbol: In # 2 coordinates: [ 0.205885450000000, 0.524123050000000, 0.871131140000000 ] mass: 114.818000 reduced_to: 2 - symbol: In # 3 coordinates: [ 0.205885450000000, 0.975876950000000, 0.371131140000000 ] mass: 114.818000 reduced_to: 3 - symbol: In # 4 coordinates: [ 0.794114550000000, 0.475876950000000, 0.128868860000000 ] mass: 114.818000 reduced_to: 4 - symbol: In # 5 coordinates: [ 0.821032300000000, 0.310701160000000, 0.634453400000000 ] mass: 114.818000 reduced_to: 5 - symbol: In # 6 coordinates: [ 0.178967700000000, 0.810701160000000, 0.865546600000000 ] mass: 114.818000 reduced_to: 6 - symbol: In # 7 coordinates: [ 0.178967700000000, 0.689298840000000, 0.365546600000000 ] mass: 114.818000 reduced_to: 7 - symbol: In # 8 coordinates: [ 0.821032300000000, 0.189298840000000, 0.134453400000000 ] mass: 114.818000 reduced_to: 8 - symbol: Te # 9 coordinates: [ 0.160253920000000, 0.002490650000000, 0.766961190000000 ] mass: 127.600000 reduced_to: 9 - symbol: Te # 10 coordinates: [ 0.839746080000000, 0.502490650000000, 0.733038810000000 ] mass: 127.600000 reduced_to: 10 - symbol: Te # 11 coordinates: [ 0.839746080000000, 0.997509350000000, 0.233038810000000 ] mass: 127.600000 reduced_to: 11 - symbol: Te # 12 coordinates: [ 0.160253920000000, 0.497509350000000, 0.266961190000000 ] mass: 127.600000 reduced_to: 12 - symbol: Te # 13 coordinates: [ 0.599471390000000, 0.171627130000000, 0.776862360000000 ] mass: 127.600000 reduced_to: 13 - symbol: Te # 14 coordinates: [ 0.400528610000000, 0.671627130000000, 0.723137640000000 ] mass: 127.600000 reduced_to: 14 - symbol: Te # 15 coordinates: [ 0.400528610000000, 0.828372870000000, 0.223137640000000 ] mass: 127.600000 reduced_to: 15 - symbol: Te # 16 coordinates: [ 0.599471390000000, 0.328372870000000, 0.276862360000000 ] mass: 127.600000 reduced_to: 16 - symbol: Cl # 17 coordinates: [ 0.062538390000000, 0.232535030000000, 0.470311290000000 ] mass: 35.453000 reduced_to: 17 - symbol: Cl # 18 coordinates: [ 0.937461610000000, 0.732535030000000, 0.029688710000000 ] mass: 35.453000 reduced_to: 18 - symbol: Cl # 19 coordinates: [ 0.937461610000000, 0.767464970000000, 0.529688710000000 ] mass: 35.453000 reduced_to: 19 - symbol: Cl # 20 coordinates: [ 0.062538390000000, 0.267464970000000, 0.970311290000000 ] mass: 35.453000 reduced_to: 20 - symbol: Cl # 21 coordinates: [ 0.391972110000000, 0.396377980000000, 0.767388840000000 ] mass: 35.453000 reduced_to: 21 - symbol: Cl # 22 coordinates: [ 0.608027890000000, 0.896377980000000, 0.732611160000000 ] mass: 35.453000 reduced_to: 22 - symbol: Cl # 23 coordinates: [ 0.608027890000000, 0.603622020000000, 0.232611160000000 ] mass: 35.453000 reduced_to: 23 - symbol: Cl # 24 coordinates: [ 0.391972110000000, 0.103622020000000, 0.267388840000000 ] mass: 35.453000 reduced_to: 24supercell: lattice: - [ 14.801567880000000, 0.000000000000000, -0.092366840000000 ] # a - [ 0.000000000000000, 14.150422310000000, 0.000000000000000 ] # b - [ -0.771253620000000, 0.000000000000000, 13.996903220000000 ] # c points: - symbol: In # 1 coordinates: [ 0.397057275000000, 0.024123050000000, 0.314434430000000 ] mass: 114.818000 reduced_to: 1 - symbol: In # 2 coordinates: [ 0.897057275000000, 0.024123050000000, 0.314434430000000 ] mass: 114.818000 reduced_to: 1 - symbol: In # 3 coordinates: [ 0.397057275000000, 0.024123050000000, 0.814434430000000 ] mass: 114.818000 reduced_to: 1 - symbol: In # 4 coordinates: [ 0.897057275000000, 0.024123050000000, 0.814434430000000 ] mass: 114.818000 reduced_to: 1 - symbol: In # 5 coordinates: [ 0.102942725000000, 0.524123050000000, 0.435565570000000 ] mass: 114.818000 reduced_to: 5 - symbol: In # 6 coordinates: [ 0.602942725000000, 0.524123050000000, 0.435565570000000 ] mass: 114.818000 reduced_to: 5 - symbol: In # 7 coordinates: [ 0.102942725000000, 0.524123050000000, 0.935565570000000 ] mass: 114.818000 reduced_to: 5 - symbol: In # 8 coordinates: [ 0.602942725000000, 0.524123050000000, 0.935565570000000 ] mass: 114.818000 reduced_to: 5 - symbol: In # 9 coordinates: [ 0.102942725000000, 0.975876950000000, 0.185565570000000 ] mass: 114.818000 reduced_to: 9 - symbol: In # 10 coordinates: [ 0.602942725000000, 0.975876950000000, 0.185565570000000 ] mass: 114.818000 reduced_to: 9 - symbol: In # 11 coordinates: [ 0.102942725000000, 0.975876950000000, 0.685565570000000 ] mass: 114.818000 reduced_to: 9 - symbol: In # 12 coordinates: [ 0.602942725000000, 0.975876950000000, 0.685565570000000 ] mass: 114.818000 reduced_to: 9 - symbol: In # 13 coordinates: [ 0.397057275000000, 0.475876950000000, 0.064434430000000 ] mass: 114.818000 reduced_to: 13 - symbol: In # 14 coordinates: [ 0.897057275000000, 0.475876950000000, 0.064434430000000 ] mass: 114.818000 reduced_to: 13 - symbol: In # 15 coordinates: [ 0.397057275000000, 0.475876950000000, 0.564434430000000 ] mass: 114.818000 reduced_to: 13 - symbol: In # 16 coordinates: [ 0.897057275000000, 0.475876950000000, 0.564434430000000 ] mass: 114.818000 reduced_to: 13 - symbol: In # 17 coordinates: [ 0.410516150000000, 0.310701160000000, 0.317226700000000 ] mass: 114.818000 reduced_to: 17 - symbol: In # 18 coordinates: [ 0.910516150000000, 0.310701160000000, 0.317226700000000 ] mass: 114.818000 reduced_to: 17 - symbol: In # 19 coordinates: [ 0.410516150000000, 0.310701160000000, 0.817226700000000 ] mass: 114.818000 reduced_to: 17 - symbol: In # 20 coordinates: [ 0.910516150000000, 0.310701160000000, 0.817226700000000 ] mass: 114.818000 reduced_to: 17 - symbol: In # 21 coordinates: [ 0.089483850000000, 0.810701160000000, 0.432773300000000 ] mass: 114.818000 reduced_to: 21 - symbol: In # 22 coordinates: [ 0.589483850000000, 0.810701160000000, 0.432773300000000 ] mass: 114.818000 reduced_to: 21 - symbol: In # 23 coordinates: [ 0.089483850000000, 0.810701160000000, 0.932773300000000 ] mass: 114.818000 reduced_to: 21 - symbol: In # 24 coordinates: [ 0.589483850000000, 0.810701160000000, 0.932773300000000 ] mass: 114.818000 reduced_to: 21 - symbol: In # 25 coordinates: [ 0.089483850000000, 0.689298840000000, 0.182773300000000 ] mass: 114.818000 reduced_to: 25 - symbol: In # 26 coordinates: [ 0.589483850000000, 0.689298840000000, 0.182773300000000 ] mass: 114.818000 reduced_to: 25 - symbol: In # 27 coordinates: [ 0.089483850000000, 0.689298840000000, 0.682773300000000 ] mass: 114.818000 reduced_to: 25 - symbol: In # 28 coordinates: [ 0.589483850000000, 0.689298840000000, 0.682773300000000 ] mass: 114.818000 reduced_to: 25 - symbol: In # 29 coordinates: [ 0.410516150000000, 0.189298840000000, 0.067226700000000 ] mass: 114.818000 reduced_to: 29 - symbol: In # 30 coordinates: [ 0.910516150000000, 0.189298840000000, 0.067226700000000 ] mass: 114.818000 reduced_to: 29 - symbol: In # 31 coordinates: [ 0.410516150000000, 0.189298840000000, 0.567226700000000 ] mass: 114.818000 reduced_to: 29 - symbol: In # 32 coordinates: [ 0.910516150000000, 0.189298840000000, 0.567226700000000 ] mass: 114.818000 reduced_to: 29 - symbol: Te # 33 coordinates: [ 0.080126960000000, 0.002490650000000, 0.383480595000000 ] mass: 127.600000 reduced_to: 33 - symbol: Te # 34 coordinates: [ 0.580126960000000, 0.002490650000000, 0.383480595000000 ] mass: 127.600000 reduced_to: 33 - symbol: Te # 35 coordinates: [ 0.080126960000000, 0.002490650000000, 0.883480595000000 ] mass: 127.600000 reduced_to: 33 - symbol: Te # 36 coordinates: [ 0.580126960000000, 0.002490650000000, 0.883480595000000 ] mass: 127.600000 reduced_to: 33 - symbol: Te # 37 coordinates: [ 0.419873040000000, 0.502490650000000, 0.366519405000000 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 38 coordinates: [ 0.919873040000000, 0.502490650000000, 0.366519405000000 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 39 coordinates: [ 0.419873040000000, 0.502490650000000, 0.866519405000000 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 40 coordinates: [ 0.919873040000000, 0.502490650000000, 0.866519405000000 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 41 coordinates: [ 0.419873040000000, 0.997509350000000, 0.116519405000000 ] mass: 127.600000 reduced_to: 41 - symbol: Te # 42 coordinates: [ 0.919873040000000, 0.997509350000000, 0.116519405000000 ] mass: 127.600000 reduced_to: 41 - symbol: Te # 43 coordinates: [ 0.419873040000000, 0.997509350000000, 0.616519405000000 ] mass: 127.600000 reduced_to: 41 - symbol: Te # 44 coordinates: [ 0.919873040000000, 0.997509350000000, 0.616519405000000 ] mass: 127.600000 reduced_to: 41 - symbol: Te # 45 coordinates: [ 0.080126960000000, 0.497509350000000, 0.133480595000000 ] mass: 127.600000 reduced_to: 45 - symbol: Te # 46 coordinates: [ 0.580126960000000, 0.497509350000000, 0.133480595000000 ] mass: 127.600000 reduced_to: 45 - symbol: Te # 47 coordinates: [ 0.080126960000000, 0.497509350000000, 0.633480595000000 ] mass: 127.600000 reduced_to: 45 - symbol: Te # 48 coordinates: [ 0.580126960000000, 0.497509350000000, 0.633480595000000 ] mass: 127.600000 reduced_to: 45 - symbol: Te # 49 coordinates: [ 0.299735695000000, 0.171627130000000, 0.388431180000000 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 50 coordinates: [ 0.799735695000000, 0.171627130000000, 0.388431180000000 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 51 coordinates: [ 0.299735695000000, 0.171627130000000, 0.888431180000000 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 52 coordinates: [ 0.799735695000000, 0.171627130000000, 0.888431180000000 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 53 coordinates: [ 0.200264305000000, 0.671627130000000, 0.361568820000000 ] mass: 127.600000 reduced_to: 53 - symbol: Te # 54 coordinates: [ 0.700264305000000, 0.671627130000000, 0.361568820000000 ] mass: 127.600000 reduced_to: 53 - symbol: Te # 55 coordinates: [ 0.200264305000000, 0.671627130000000, 0.861568820000000 ] mass: 127.600000 reduced_to: 53 - symbol: Te # 56 coordinates: [ 0.700264305000000, 0.671627130000000, 0.861568820000000 ] mass: 127.600000 reduced_to: 53 - symbol: Te # 57 coordinates: [ 0.200264305000000, 0.828372870000000, 0.111568820000000 ] mass: 127.600000 reduced_to: 57 - symbol: Te # 58 coordinates: [ 0.700264305000000, 0.828372870000000, 0.111568820000000 ] mass: 127.600000 reduced_to: 57 - symbol: Te # 59 coordinates: [ 0.200264305000000, 0.828372870000000, 0.611568820000000 ] mass: 127.600000 reduced_to: 57 - symbol: Te # 60 coordinates: [ 0.700264305000000, 0.828372870000000, 0.611568820000000 ] mass: 127.600000 reduced_to: 57 - symbol: Te # 61 coordinates: [ 0.299735695000000, 0.328372870000000, 0.138431180000000 ] mass: 127.600000 reduced_to: 61 - symbol: Te # 62 coordinates: [ 0.799735695000000, 0.328372870000000, 0.138431180000000 ] mass: 127.600000 reduced_to: 61 - symbol: Te # 63 coordinates: [ 0.299735695000000, 0.328372870000000, 0.638431180000000 ] mass: 127.600000 reduced_to: 61 - symbol: Te # 64 coordinates: [ 0.799735695000000, 0.328372870000000, 0.638431180000000 ] mass: 127.600000 reduced_to: 61 - symbol: Cl # 65 coordinates: [ 0.031269195000000, 0.232535030000000, 0.235155645000000 ] mass: 35.453000 reduced_to: 65 - symbol: Cl # 66 coordinates: [ 0.531269195000000, 0.232535030000000, 0.235155645000000 ] mass: 35.453000 reduced_to: 65 - symbol: Cl # 67 coordinates: [ 0.031269195000000, 0.232535030000000, 0.735155645000000 ] mass: 35.453000 reduced_to: 65 - symbol: Cl # 68 coordinates: [ 0.531269195000000, 0.232535030000000, 0.735155645000000 ] mass: 35.453000 reduced_to: 65 - symbol: Cl # 69 coordinates: [ 0.468730805000000, 0.732535030000000, 0.014844355000000 ] mass: 35.453000 reduced_to: 69 - symbol: Cl # 70 coordinates: [ 0.968730805000000, 0.732535030000000, 0.014844355000000 ] mass: 35.453000 reduced_to: 69 - symbol: Cl # 71 coordinates: [ 0.468730805000000, 0.732535030000000, 0.514844355000000 ] mass: 35.453000 reduced_to: 69 - symbol: Cl # 72 coordinates: [ 0.968730805000000, 0.732535030000000, 0.514844355000000 ] mass: 35.453000 reduced_to: 69 - symbol: Cl # 73 coordinates: [ 0.468730805000000, 0.767464970000000, 0.264844355000000 ] mass: 35.453000 reduced_to: 73 - symbol: Cl # 74 coordinates: [ 0.968730805000000, 0.767464970000000, 0.264844355000000 ] mass: 35.453000 reduced_to: 73 - symbol: Cl # 75 coordinates: [ 0.468730805000000, 0.767464970000000, 0.764844355000000 ] mass: 35.453000 reduced_to: 73 - symbol: Cl # 76 coordinates: [ 0.968730805000000, 0.767464970000000, 0.764844355000000 ] mass: 35.453000 reduced_to: 73 - symbol: Cl # 77 coordinates: [ 0.031269195000000, 0.267464970000000, 0.485155645000000 ] mass: 35.453000 reduced_to: 77 - symbol: Cl # 78 coordinates: [ 0.531269195000000, 0.267464970000000, 0.485155645000000 ] mass: 35.453000 reduced_to: 77 - symbol: Cl # 79 coordinates: [ 0.031269195000000, 0.267464970000000, 0.985155645000000 ] mass: 35.453000 reduced_to: 77 - symbol: Cl # 80 coordinates: [ 0.531269195000000, 0.267464970000000, 0.985155645000000 ] mass: 35.453000 reduced_to: 77 - symbol: Cl # 81 coordinates: [ 0.195986055000000, 0.396377980000000, 0.383694420000000 ] mass: 35.453000 reduced_to: 81 - symbol: Cl # 82 coordinates: [ 0.695986055000000, 0.396377980000000, 0.383694420000000 ] mass: 35.453000 reduced_to: 81 - symbol: Cl # 83 coordinates: [ 0.195986055000000, 0.396377980000000, 0.883694420000000 ] mass: 35.453000 reduced_to: 81 - symbol: Cl # 84 coordinates: [ 0.695986055000000, 0.396377980000000, 0.883694420000000 ] mass: 35.453000 reduced_to: 81 - symbol: Cl # 85 coordinates: [ 0.304013945000000, 0.896377980000000, 0.366305580000000 ] mass: 35.453000 reduced_to: 85 - symbol: Cl # 86 coordinates: [ 0.804013945000000, 0.896377980000000, 0.366305580000000 ] mass: 35.453000 reduced_to: 85 - symbol: Cl # 87 coordinates: [ 0.304013945000000, 0.896377980000000, 0.866305580000000 ] mass: 35.453000 reduced_to: 85 - symbol: Cl # 88 coordinates: [ 0.804013945000000, 0.896377980000000, 0.866305580000000 ] mass: 35.453000 reduced_to: 85 - symbol: Cl # 89 coordinates: [ 0.304013945000000, 0.603622020000000, 0.116305580000000 ] mass: 35.453000 reduced_to: 89 - symbol: Cl # 90 coordinates: [ 0.804013945000000, 0.603622020000000, 0.116305580000000 ] mass: 35.453000 reduced_to: 89 - symbol: Cl # 91 coordinates: [ 0.304013945000000, 0.603622020000000, 0.616305580000000 ] mass: 35.453000 reduced_to: 89 - symbol: Cl # 92 coordinates: [ 0.804013945000000, 0.603622020000000, 0.616305580000000 ] mass: 35.453000 reduced_to: 89 - symbol: Cl # 93 coordinates: [ 0.195986055000000, 0.103622020000000, 0.133694420000000 ] mass: 35.453000 reduced_to: 93 - symbol: Cl # 94 coordinates: [ 0.695986055000000, 0.103622020000000, 0.133694420000000 ] mass: 35.453000 reduced_to: 93 - symbol: Cl # 95 coordinates: [ 0.195986055000000, 0.103622020000000, 0.633694420000000 ] mass: 35.453000 reduced_to: 93 - symbol: Cl # 96 coordinates: [ 0.695986055000000, 0.103622020000000, 0.633694420000000 ] mass: 35.453000 reduced_to: 93born_effective_charge:- # 1 (In) - [ 2.658699530000000, 0.482248000000000, -0.291754200000000 ] - [ -0.709905310000000, 2.727329980000000, -0.195693710000000 ] - [ -0.412479710000000, 0.615580130000000, 2.711781630000000 ]- # 2 (In) - [ 2.658699530000000, -0.482248000000000, -0.291754200000000 ] - [ 0.709905310000000, 2.727329980000000, 0.195693710000000 ] - [ -0.412479710000000, -0.615580130000000, 2.711781630000000 ]- # 3 (In) - [ 2.658699530000000, 0.482248000000000, -0.291754200000000 ] - [ -0.709905310000000, 2.727329980000000, -0.195693710000000 ] - [ -0.412479710000000, 0.615580130000000, 2.711781630000000 ]- # 4 (In) - [ 2.658699530000000, -0.482248000000000, -0.291754200000000 ] - [ 0.709905310000000, 2.727329980000000, 0.195693710000000 ] - [ -0.412479710000000, -0.615580130000000, 2.711781630000000 ]- # 5 (In) - [ 1.669025130000000, 0.103661130000000, -0.040309570000000 ] - [ 0.064526410000000, 3.078092720000000, -0.195088760000000 ] - [ 0.551593260000000, 0.224644920000000, 3.669858390000000 ]- # 6 (In) - [ 1.669025130000001, -0.103661130000000, -0.040309570000000 ] - [ -0.064526410000000, 3.078092720000000, 0.195088760000000 ] - [ 0.551593260000000, -0.224644920000000, 3.669858390000001 ]- # 7 (In) - [ 1.669025130000001, 0.103661130000000, -0.040309570000000 ] - [ 0.064526410000000, 3.078092720000000, -0.195088760000000 ] - [ 0.551593260000000, 0.224644920000000, 3.669858390000001 ]- # 8 (In) - [ 1.669025130000001, -0.103661130000000, -0.040309570000000 ] - [ -0.064526410000000, 3.078092720000000, 0.195088760000000 ] - [ 0.551593260000000, -0.224644920000000, 3.669858390000001 ]- # 9 (Te) - [ -0.649340920000000, 0.383609000000000, -0.094996540000000 ] - [ 0.638432800000000, -0.916544180000000, 0.282798020000000 ] - [ -0.054764420000000, 0.205692950000000, -1.914331920000000 ]- # 10 (Te) - [ -0.649340920000000, -0.383609000000000, -0.094996540000000 ] - [ -0.638432800000000, -0.916544180000000, -0.282798020000000 ] - [ -0.054764420000000, -0.205692950000000, -1.914331920000000 ]- # 11 (Te) - [ -0.649340920000000, 0.383609000000000, -0.094996540000000 ] - [ 0.638432800000000, -0.916544180000000, 0.282798020000000 ] - [ -0.054764420000000, 0.205692950000000, -1.914331920000000 ]- # 12 (Te) - [ -0.649340920000000, -0.383609000000000, -0.094996540000000 ] - [ -0.638432800000000, -0.916544180000000, -0.282798020000000 ] - [ -0.054764420000000, -0.205692950000000, -1.914331920000000 ]- # 13 (Te) - [ -0.320267760000000, -0.017642250000000, 0.070532270000000 ] - [ 0.272214140000000, -1.508098530000000, -0.206797790000000 ] - [ -0.160729420000000, 0.016658060000000, -1.828029720000000 ]- # 14 (Te) - [ -0.320267760000000, 0.017642250000000, 0.070532270000000 ] - [ -0.272214140000000, -1.508098530000000, 0.206797790000000 ] - [ -0.160729420000000, -0.016658060000000, -1.828029720000000 ]- # 15 (Te) - [ -0.320267760000000, -0.017642250000000, 0.070532270000000 ] - [ 0.272214140000000, -1.508098530000000, -0.206797790000000 ] - [ -0.160729420000000, 0.016658060000000, -1.828029720000000 ]- # 16 (Te) - [ -0.320267760000000, 0.017642250000000, 0.070532270000000 ] - [ -0.272214140000000, -1.508098530000000, 0.206797790000000 ] - [ -0.160729420000000, -0.016658060000000, -1.828029720000000 ]- # 17 (Cl) - [ -1.193017370000000, 0.228502790000000, 0.039376980000000 ] - [ 0.233793950000000, -1.424608210000000, -0.142687980000000 ] - [ -0.109761800000000, -0.141677030000000, -1.470518030000000 ]- # 18 (Cl) - [ -1.193017370000000, -0.228502790000000, 0.039376980000000 ] - [ -0.233793950000000, -1.424608210000000, 0.142687980000000 ] - [ -0.109761800000000, 0.141677030000000, -1.470518030000000 ]- # 19 (Cl) - [ -1.193017370000000, 0.228502790000000, 0.039376980000000 ] - [ 0.233793950000000, -1.424608210000000, -0.142687980000000 ] - [ -0.109761800000000, -0.141677030000000, -1.470518030000000 ]- # 20 (Cl) - [ -1.193017370000000, -0.228502790000000, 0.039376980000000 ] - [ -0.233793950000000, -1.424608210000000, 0.142687980000000 ] - [ -0.109761800000000, 0.141677030000000, -1.470518030000000 ]- # 21 (Cl) - [ -2.165098600000000, 0.962389870000000, 0.317151040000000 ] - [ 0.780021740000000, -1.956171780000000, -0.289181020000000 ] - [ 0.186142100000000, -0.159819440000000, -1.168760370000000 ]- # 22 (Cl) - [ -2.165098600000000, -0.962389870000000, 0.317151040000000 ] - [ -0.780021740000000, -1.956171780000000, 0.289181020000000 ] - [ 0.186142100000000, 0.159819440000000, -1.168760370000000 ]- # 23 (Cl) - [ -2.165098600000000, 0.962389870000000, 0.317151040000000 ] - [ 0.780021740000000, -1.956171780000000, -0.289181020000000 ] - [ 0.186142100000000, -0.159819440000000, -1.168760370000000 ]- # 24 (Cl) - 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