# Fileset [phono3py_mlp_eval_fc3_disp.yaml.xz](https://mdr.nims.go.jp/filesets/92a8dfcc-73be-423c-9ba1-6bed60fc3836/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 Cs3Ge4Au / Pmmn (59) / materials id 510341](https://mdr.nims.go.jp/datasets/5056aaa6-5e5f-4184-9654-41374035d429) ## Fulltext phono3py: version: "3.21.0" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_group: type: "Pmmn" number: 59 Hall_symbol: "P 2 2ab -1ab"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, 1, 0 ]- [ 0, 0, 3 ]primitive_cell: lattice: - [ 7.089774100000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 12.918263219999998, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.109424489999999 ] # c points: - symbol: Au # 1 coordinates: [ 0.000000000000000, 0.500000000000000, 0.302062184970845 ] mass: 196.966569 - symbol: Au # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.697937815029155 ] mass: 196.966569 - symbol: Ge # 3 coordinates: [ 0.307777890917017, 0.000000000000000, 0.064439076231350 ] mass: 72.640000 - symbol: Ge # 4 coordinates: [ 0.692222109082983, 0.000000000000000, 0.064439076231350 ] mass: 72.640000 - symbol: Ge # 5 coordinates: [ 0.807777890917017, 0.500000000000000, 0.935560923768650 ] mass: 72.640000 - symbol: Ge # 6 coordinates: [ 0.192222109082983, 0.500000000000000, 0.935560923768650 ] mass: 72.640000 - symbol: Ge # 7 coordinates: [ 0.000000000000000, 0.393885558776909, 0.665852380572730 ] mass: 72.640000 - symbol: Ge # 8 coordinates: [ 0.000000000000000, 0.606114441223091, 0.665852380572730 ] mass: 72.640000 - symbol: Ge # 9 coordinates: [ 0.500000000000000, 0.106114441223091, 0.334147619427270 ] mass: 72.640000 - symbol: Ge # 10 coordinates: [ 0.500000000000000, 0.893885558776909, 0.334147619427270 ] mass: 72.640000 - symbol: Cs # 11 coordinates: [ 0.000000000000000, 0.766088400931029, 0.156450590045435 ] mass: 132.905452 - symbol: Cs # 12 coordinates: [ 0.000000000000000, 0.233911599068971, 0.156450590045435 ] mass: 132.905452 - symbol: Cs # 13 coordinates: [ 0.500000000000000, 0.733911599068971, 0.843549409954565 ] mass: 132.905452 - symbol: Cs # 14 coordinates: [ 0.500000000000000, 0.266088400931029, 0.843549409954565 ] mass: 132.905452 - symbol: Cs # 15 coordinates: [ 0.000000000000000, 0.000000000000000, 0.566131818837319 ] mass: 132.905452 - symbol: Cs # 16 coordinates: [ 0.500000000000000, 0.500000000000000, 0.433868181162681 ] mass: 132.905452 reciprocal_lattice: # without 2pi - [ 0.141048217601179, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.077409786669450, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.163681538520824 ] # c*unit_cell: lattice: - [ 7.089774100000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 12.918263219999998, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.109424489999999 ] # c points: - symbol: Au # 1 coordinates: [ 0.000000000000000, 0.500000000000000, 0.302062184970845 ] mass: 196.966569 reduced_to: 1 - symbol: Au # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.697937815029155 ] mass: 196.966569 reduced_to: 2 - symbol: Ge # 3 coordinates: [ 0.307777890917017, 0.000000000000000, 0.064439076231350 ] mass: 72.640000 reduced_to: 3 - symbol: Ge # 4 coordinates: [ 0.692222109082983, 0.000000000000000, 0.064439076231350 ] mass: 72.640000 reduced_to: 4 - symbol: Ge # 5 coordinates: [ 0.807777890917017, 0.500000000000000, 0.935560923768650 ] mass: 72.640000 reduced_to: 5 - symbol: Ge # 6 coordinates: [ 0.192222109082983, 0.500000000000000, 0.935560923768650 ] mass: 72.640000 reduced_to: 6 - symbol: Ge # 7 coordinates: [ 0.000000000000000, 0.393885558776909, 0.665852380572730 ] mass: 72.640000 reduced_to: 7 - symbol: Ge # 8 coordinates: [ 0.000000000000000, 0.606114441223091, 0.665852380572730 ] mass: 72.640000 reduced_to: 8 - symbol: Ge # 9 coordinates: [ 0.500000000000000, 0.106114441223091, 0.334147619427270 ] mass: 72.640000 reduced_to: 9 - symbol: Ge # 10 coordinates: [ 0.500000000000000, 0.893885558776909, 0.334147619427270 ] mass: 72.640000 reduced_to: 10 - symbol: Cs # 11 coordinates: [ 0.000000000000000, 0.766088400931029, 0.156450590045435 ] mass: 132.905452 reduced_to: 11 - symbol: Cs # 12 coordinates: [ 0.000000000000000, 0.233911599068971, 0.156450590045435 ] mass: 132.905452 reduced_to: 12 - symbol: Cs # 13 coordinates: [ 0.500000000000000, 0.733911599068971, 0.843549409954565 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 14 coordinates: [ 0.500000000000000, 0.266088400931029, 0.843549409954565 ] mass: 132.905452 reduced_to: 14 - symbol: Cs # 15 coordinates: [ 0.000000000000000, 0.000000000000000, 0.566131818837319 ] mass: 132.905452 reduced_to: 15 - symbol: Cs # 16 coordinates: [ 0.500000000000000, 0.500000000000000, 0.433868181162681 ] mass: 132.905452 reduced_to: 16supercell: lattice: - [ 14.179548199999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 12.918263219999998, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 18.328273469999999 ] # c points: - symbol: Au # 1 coordinates: [ 0.000000000000000, 0.500000000000000, 0.100687394990282 ] mass: 196.966569 reduced_to: 1 - symbol: Au # 2 coordinates: [ 0.500000000000000, 0.500000000000000, 0.100687394990282 ] mass: 196.966569 reduced_to: 1 - symbol: Au # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.434020728323615 ] mass: 196.966569 reduced_to: 1 - symbol: Au # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.434020728323615 ] mass: 196.966569 reduced_to: 1 - symbol: Au # 5 coordinates: [ 0.000000000000000, 0.500000000000000, 0.767354061656948 ] mass: 196.966569 reduced_to: 1 - symbol: Au # 6 coordinates: [ 0.500000000000000, 0.500000000000000, 0.767354061656948 ] mass: 196.966569 reduced_to: 1 - symbol: Au # 7 coordinates: [ 0.250000000000000, 0.000000000000000, 0.232645938343052 ] mass: 196.966569 reduced_to: 7 - symbol: Au # 8 coordinates: [ 0.750000000000000, 0.000000000000000, 0.232645938343052 ] mass: 196.966569 reduced_to: 7 - symbol: Au # 9 coordinates: [ 0.250000000000000, 0.000000000000000, 0.565979271676385 ] mass: 196.966569 reduced_to: 7 - symbol: Au # 10 coordinates: [ 0.750000000000000, 0.000000000000000, 0.565979271676385 ] mass: 196.966569 reduced_to: 7 - symbol: Au # 11 coordinates: [ 0.250000000000000, 0.000000000000000, 0.899312605009718 ] mass: 196.966569 reduced_to: 7 - symbol: Au # 12 coordinates: [ 0.750000000000000, 0.000000000000000, 0.899312605009718 ] mass: 196.966569 reduced_to: 7 - symbol: Ge # 13 coordinates: [ 0.153888945458509, 0.000000000000000, 0.021479692077117 ] mass: 72.640000 reduced_to: 13 - symbol: Ge # 14 coordinates: [ 0.653888945458509, 0.000000000000000, 0.021479692077117 ] mass: 72.640000 reduced_to: 13 - symbol: Ge # 15 coordinates: [ 0.153888945458509, 0.000000000000000, 0.354813025410450 ] mass: 72.640000 reduced_to: 13 - symbol: Ge # 16 coordinates: [ 0.653888945458509, 0.000000000000000, 0.354813025410450 ] mass: 72.640000 reduced_to: 13 - symbol: Ge # 17 coordinates: [ 0.153888945458509, 0.000000000000000, 0.688146358743783 ] mass: 72.640000 reduced_to: 13 - symbol: Ge # 18 coordinates: [ 0.653888945458509, 0.000000000000000, 0.688146358743783 ] mass: 72.640000 reduced_to: 13 - symbol: Ge # 19 coordinates: [ 0.346111054541491, 0.000000000000000, 0.021479692077117 ] mass: 72.640000 reduced_to: 19 - symbol: Ge # 20 coordinates: [ 0.846111054541491, 0.000000000000000, 0.021479692077117 ] mass: 72.640000 reduced_to: 19 - symbol: Ge # 21 coordinates: [ 0.346111054541491, 0.000000000000000, 0.354813025410450 ] mass: 72.640000 reduced_to: 19 - symbol: Ge # 22 coordinates: [ 0.846111054541491, 0.000000000000000, 0.354813025410450 ] mass: 72.640000 reduced_to: 19 - symbol: Ge # 23 coordinates: [ 0.346111054541491, 0.000000000000000, 0.688146358743783 ] mass: 72.640000 reduced_to: 19 - symbol: Ge # 24 coordinates: [ 0.846111054541491, 0.000000000000000, 0.688146358743783 ] mass: 72.640000 reduced_to: 19 - symbol: Ge # 25 coordinates: [ 0.403888945458509, 0.500000000000000, 0.311853641256217 ] mass: 72.640000 reduced_to: 25 - symbol: Ge # 26 coordinates: [ 0.903888945458509, 0.500000000000000, 0.311853641256217 ] mass: 72.640000 reduced_to: 25 - symbol: Ge # 27 coordinates: [ 0.403888945458509, 0.500000000000000, 0.645186974589550 ] mass: 72.640000 reduced_to: 25 - symbol: Ge # 28 coordinates: [ 0.903888945458509, 0.500000000000000, 0.645186974589550 ] mass: 72.640000 reduced_to: 25 - symbol: Ge # 29 coordinates: [ 0.403888945458509, 0.500000000000000, 0.978520307922883 ] mass: 72.640000 reduced_to: 25 - symbol: Ge # 30 coordinates: [ 0.903888945458509, 0.500000000000000, 0.978520307922883 ] mass: 72.640000 reduced_to: 25 - symbol: Ge # 31 coordinates: [ 0.096111054541492, 0.500000000000000, 0.311853641256217 ] mass: 72.640000 reduced_to: 31 - symbol: Ge # 32 coordinates: [ 0.596111054541491, 0.500000000000000, 0.311853641256217 ] mass: 72.640000 reduced_to: 31 - symbol: Ge # 33 coordinates: [ 0.096111054541492, 0.500000000000000, 0.645186974589550 ] mass: 72.640000 reduced_to: 31 - symbol: Ge # 34 coordinates: [ 0.596111054541491, 0.500000000000000, 0.645186974589550 ] mass: 72.640000 reduced_to: 31 - symbol: Ge # 35 coordinates: [ 0.096111054541492, 0.500000000000000, 0.978520307922883 ] mass: 72.640000 reduced_to: 31 - symbol: Ge # 36 coordinates: [ 0.596111054541491, 0.500000000000000, 0.978520307922883 ] mass: 72.640000 reduced_to: 31 - symbol: Ge # 37 coordinates: [ 0.000000000000000, 0.393885558776909, 0.221950793524243 ] mass: 72.640000 reduced_to: 37 - symbol: Ge # 38 coordinates: [ 0.500000000000000, 0.393885558776909, 0.221950793524243 ] mass: 72.640000 reduced_to: 37 - symbol: Ge # 39 coordinates: [ 0.000000000000000, 0.393885558776909, 0.555284126857577 ] mass: 72.640000 reduced_to: 37 - symbol: Ge # 40 coordinates: [ 0.500000000000000, 0.393885558776909, 0.555284126857577 ] mass: 72.640000 reduced_to: 37 - symbol: Ge # 41 coordinates: [ 0.000000000000000, 0.393885558776909, 0.888617460190910 ] mass: 72.640000 reduced_to: 37 - symbol: Ge # 42 coordinates: [ 0.500000000000000, 0.393885558776909, 0.888617460190910 ] mass: 72.640000 reduced_to: 37 - symbol: Ge # 43 coordinates: [ 0.000000000000000, 0.606114441223091, 0.221950793524243 ] mass: 72.640000 reduced_to: 43 - symbol: Ge # 44 coordinates: [ 0.500000000000000, 0.606114441223091, 0.221950793524243 ] mass: 72.640000 reduced_to: 43 - symbol: Ge # 45 coordinates: [ 0.000000000000000, 0.606114441223091, 0.555284126857577 ] mass: 72.640000 reduced_to: 43 - symbol: Ge # 46 coordinates: [ 0.500000000000000, 0.606114441223091, 0.555284126857577 ] mass: 72.640000 reduced_to: 43 - symbol: Ge # 47 coordinates: [ 0.000000000000000, 0.606114441223091, 0.888617460190910 ] mass: 72.640000 reduced_to: 43 - symbol: Ge # 48 coordinates: [ 0.500000000000000, 0.606114441223091, 0.888617460190910 ] mass: 72.640000 reduced_to: 43 - symbol: Ge # 49 coordinates: [ 0.250000000000000, 0.106114441223091, 0.111382539809090 ] mass: 72.640000 reduced_to: 49 - symbol: Ge # 50 coordinates: [ 0.750000000000000, 0.106114441223091, 0.111382539809090 ] mass: 72.640000 reduced_to: 49 - symbol: Ge # 51 coordinates: [ 0.250000000000000, 0.106114441223091, 0.444715873142423 ] mass: 72.640000 reduced_to: 49 - symbol: Ge # 52 coordinates: [ 0.750000000000000, 0.106114441223091, 0.444715873142423 ] mass: 72.640000 reduced_to: 49 - symbol: Ge # 53 coordinates: [ 0.250000000000000, 0.106114441223091, 0.778049206475757 ] mass: 72.640000 reduced_to: 49 - symbol: Ge # 54 coordinates: [ 0.750000000000000, 0.106114441223091, 0.778049206475757 ] mass: 72.640000 reduced_to: 49 - symbol: Ge # 55 coordinates: [ 0.250000000000000, 0.893885558776909, 0.111382539809090 ] mass: 72.640000 reduced_to: 55 - symbol: Ge # 56 coordinates: [ 0.750000000000000, 0.893885558776909, 0.111382539809090 ] mass: 72.640000 reduced_to: 55 - symbol: Ge # 57 coordinates: [ 0.250000000000000, 0.893885558776909, 0.444715873142423 ] mass: 72.640000 reduced_to: 55 - symbol: Ge # 58 coordinates: [ 0.750000000000000, 0.893885558776909, 0.444715873142423 ] mass: 72.640000 reduced_to: 55 - symbol: Ge # 59 coordinates: [ 0.250000000000000, 0.893885558776909, 0.778049206475757 ] mass: 72.640000 reduced_to: 55 - symbol: Ge # 60 coordinates: [ 0.750000000000000, 0.893885558776909, 0.778049206475757 ] mass: 72.640000 reduced_to: 55 - symbol: Cs # 61 coordinates: [ 0.000000000000000, 0.766088400931029, 0.052150196681812 ] mass: 132.905452 reduced_to: 61 - symbol: Cs # 62 coordinates: [ 0.500000000000000, 0.766088400931029, 0.052150196681812 ] mass: 132.905452 reduced_to: 61 - symbol: Cs # 63 coordinates: [ 0.000000000000000, 0.766088400931029, 0.385483530015145 ] mass: 132.905452 reduced_to: 61 - symbol: Cs # 64 coordinates: [ 0.500000000000000, 0.766088400931029, 0.385483530015145 ] mass: 132.905452 reduced_to: 61 - symbol: Cs # 65 coordinates: [ 0.000000000000000, 0.766088400931029, 0.718816863348478 ] mass: 132.905452 reduced_to: 61 - symbol: Cs # 66 coordinates: [ 0.500000000000000, 0.766088400931029, 0.718816863348478 ] mass: 132.905452 reduced_to: 61 - symbol: Cs # 67 coordinates: [ 0.000000000000000, 0.233911599068971, 0.052150196681812 ] mass: 132.905452 reduced_to: 67 - symbol: Cs # 68 coordinates: [ 0.500000000000000, 0.233911599068971, 0.052150196681812 ] mass: 132.905452 reduced_to: 67 - symbol: Cs # 69 coordinates: [ 0.000000000000000, 0.233911599068971, 0.385483530015145 ] mass: 132.905452 reduced_to: 67 - symbol: Cs # 70 coordinates: [ 0.500000000000000, 0.233911599068971, 0.385483530015145 ] mass: 132.905452 reduced_to: 67 - symbol: Cs # 71 coordinates: [ 0.000000000000000, 0.233911599068971, 0.718816863348478 ] mass: 132.905452 reduced_to: 67 - symbol: Cs # 72 coordinates: [ 0.500000000000000, 0.233911599068971, 0.718816863348478 ] mass: 132.905452 reduced_to: 67 - symbol: Cs # 73 coordinates: [ 0.250000000000000, 0.733911599068971, 0.281183136651522 ] mass: 132.905452 reduced_to: 73 - symbol: Cs # 74 coordinates: [ 0.750000000000000, 0.733911599068971, 0.281183136651522 ] mass: 132.905452 reduced_to: 73 - symbol: Cs # 75 coordinates: [ 0.250000000000000, 0.733911599068971, 0.614516469984855 ] mass: 132.905452 reduced_to: 73 - symbol: Cs # 76 coordinates: [ 0.750000000000000, 0.733911599068971, 0.614516469984855 ] mass: 132.905452 reduced_to: 73 - symbol: Cs # 77 coordinates: [ 0.250000000000000, 0.733911599068971, 0.947849803318188 ] mass: 132.905452 reduced_to: 73 - symbol: Cs # 78 coordinates: [ 0.750000000000000, 0.733911599068971, 0.947849803318188 ] mass: 132.905452 reduced_to: 73 - symbol: Cs # 79 coordinates: [ 0.250000000000000, 0.266088400931029, 0.281183136651522 ] mass: 132.905452 reduced_to: 79 - symbol: Cs # 80 coordinates: [ 0.750000000000000, 0.266088400931029, 0.281183136651522 ] mass: 132.905452 reduced_to: 79 - symbol: Cs # 81 coordinates: [ 0.250000000000000, 0.266088400931029, 0.614516469984855 ] mass: 132.905452 reduced_to: 79 - symbol: Cs # 82 coordinates: [ 0.750000000000000, 0.266088400931029, 0.614516469984855 ] mass: 132.905452 reduced_to: 79 - symbol: Cs # 83 coordinates: [ 0.250000000000000, 0.266088400931029, 0.947849803318188 ] mass: 132.905452 reduced_to: 79 - symbol: Cs # 84 coordinates: [ 0.750000000000000, 0.266088400931029, 0.947849803318188 ] mass: 132.905452 reduced_to: 79 - symbol: Cs # 85 coordinates: [ 0.000000000000000, 0.000000000000000, 0.188710606279106 ] mass: 132.905452 reduced_to: 85 - symbol: Cs # 86 coordinates: [ 0.500000000000000, 0.000000000000000, 0.188710606279106 ] mass: 132.905452 reduced_to: 85 - symbol: Cs # 87 coordinates: [ 0.000000000000000, 0.000000000000000, 0.522043939612440 ] mass: 132.905452 reduced_to: 85 - symbol: Cs # 88 coordinates: [ 0.500000000000000, 0.000000000000000, 0.522043939612440 ] mass: 132.905452 reduced_to: 85 - symbol: Cs # 89 coordinates: [ 0.000000000000000, 0.000000000000000, 0.855377272945773 ] mass: 132.905452 reduced_to: 85 - symbol: Cs # 90 coordinates: [ 0.500000000000000, 0.000000000000000, 0.855377272945773 ] mass: 132.905452 reduced_to: 85 - symbol: Cs # 91 coordinates: [ 0.250000000000000, 0.500000000000000, 0.144622727054227 ] mass: 132.905452 reduced_to: 91 - symbol: Cs # 92 coordinates: [ 0.750000000000000, 0.500000000000000, 0.144622727054227 ] mass: 132.905452 reduced_to: 91 - symbol: Cs # 93 coordinates: [ 0.250000000000000, 0.500000000000000, 0.477956060387560 ] mass: 132.905452 reduced_to: 91 - symbol: Cs # 94 coordinates: [ 0.750000000000000, 0.500000000000000, 0.477956060387560 ] mass: 132.905452 reduced_to: 91 - symbol: Cs # 95 coordinates: [ 0.250000000000000, 0.500000000000000, 0.811289393720894 ] mass: 132.905452 reduced_to: 91 - symbol: Cs # 96 coordinates: [ 0.750000000000000, 0.500000000000000, 0.811289393720894 ] mass: 132.905452 reduced_to: 91nac: born_effective_charge: - # 1 (Au) - [ -0.607850661250000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.757763988750000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.893339761250000 ] - # 2 (Au) - [ -0.607850661250000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.757763988750000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.893339761250000 ] - # 3 (Ge) - [ -1.030048361250000, 0.000000000000000, 0.217469590000000 ] - [ 0.000000000000000, -0.675061348750000, 0.000000000000000 ] - [ -0.143585860000000, 0.000000000000000, -1.355601448750000 ] - # 4 (Ge) - [ -1.030048361250000, 0.000000000000000, -0.217469590000000 ] - [ 0.000000000000000, -0.675061348750000, 0.000000000000000 ] - [ 0.143585860000000, 0.000000000000000, -1.355601448750000 ] - # 5 (Ge) - [ -1.030048361250000, 0.000000000000000, -0.217469590000000 ] - [ 0.000000000000000, -0.675061348750000, 0.000000000000000 ] - [ 0.143585860000000, 0.000000000000000, -1.355601448750000 ] - # 6 (Ge) - [ -1.030048361250000, 0.000000000000000, 0.217469590000000 ] - [ 0.000000000000000, -0.675061348750000, 0.000000000000000 ] - [ -0.143585860000000, 0.000000000000000, -1.355601448750000 ] - # 7 (Ge) - [ -0.747373991250000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.009526378750000, 0.078822260000000 ] - [ 0.000000000000000, -0.371076520000000, -1.231048218750000 ] - # 8 (Ge) - [ -0.747373991250000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.009526378750000, -0.078822260000000 ] - [ 0.000000000000000, 0.371076520000000, -1.231048218750000 ] - # 9 (Ge) - [ -0.747373991250000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.009526378750000, 0.078822260000000 ] - [ 0.000000000000000, -0.371076520000000, -1.231048218750000 ] - # 10 (Ge) - [ -0.747373991250000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.009526378750000, -0.078822260000000 ] - [ 0.000000000000000, 0.371076520000000, -1.231048218750000 ] - # 11 (Cs) - [ 0.993832128750000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.601230671250000, 0.092788250000000 ] - [ 0.000000000000000, 0.143994310000000, 0.829717651250000 ] - # 12 (Cs) - [ 0.993832128750000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.601230671250000, -0.092788250000000 ] - [ 0.000000000000000, -0.143994310000000, 0.829717651250000 ] - # 13 (Cs) - [ 0.993832128750000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.601230671250000, 0.092788250000000 ] - [ 0.000000000000000, 0.143994310000000, 0.829717651250000 ] - # 14 (Cs) - [ 0.993832128750000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.601230671250000, -0.092788250000000 ] - [ 0.000000000000000, -0.143994310000000, 0.829717651250000 ] - # 15 (Cs) - [ 2.175031108749999, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.924478101250000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.620524271250000 ] - # 16 (Cs) - 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