# Fileset [phono3py_mlp_eval_fc3_disp.yaml.xz](https://mdr.nims.go.jp/filesets/f2d0087c-605f-42bf-bd9c-23d6be7510dc/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 RbLi7(SiO4)2 / C2/m (12) / materials id 554752](https://mdr.nims.go.jp/datasets/08166264-48e7-40c3-adf0-92e96f2bfeaf) ## 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: - 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symbol: Li # 50 coordinates: [ 0.432706146772975, 0.750000000000000, 0.709481500808881 ] mass: 6.941000 reduced_to: 21 - symbol: Li # 51 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 23 - symbol: Li # 52 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 23 - symbol: Li # 53 coordinates: [ 0.184075320406962, 0.128395452613113, 0.135388238155956 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 54 coordinates: [ 0.184075320406962, 0.628395452613113, 0.135388238155956 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 55 coordinates: [ 0.356069573816677, 0.000000000000000, 0.134613835642901 ] mass: 6.941000 reduced_to: 27 - symbol: Li # 56 coordinates: [ 0.356069573816677, 0.500000000000000, 0.134613835642901 ] mass: 6.941000 reduced_to: 27 - symbol: Li # 57 coordinates: [ 0.315924679593038, 0.121604547386887, 0.864611761844044 ] mass: 6.941000 reduced_to: 29 - symbol: Li # 58 coordinates: [ 0.315924679593038, 0.621604547386887, 0.864611761844044 ] mass: 6.941000 reduced_to: 29 - symbol: Li # 59 coordinates: [ 0.315924679593038, 0.378395452613114, 0.864611761844044 ] mass: 6.941000 reduced_to: 31 - symbol: Li # 60 coordinates: [ 0.315924679593038, 0.878395452613113, 0.864611761844044 ] mass: 6.941000 reduced_to: 31 - symbol: Li # 61 coordinates: [ 0.143930426183323, 0.250000000000000, 0.865386164357099 ] mass: 6.941000 reduced_to: 33 - symbol: Li # 62 coordinates: [ 0.143930426183323, 0.750000000000000, 0.865386164357099 ] mass: 6.941000 reduced_to: 33 - symbol: Li # 63 coordinates: [ 0.500000000000000, 0.250000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 35 - symbol: Li # 64 coordinates: [ 0.500000000000000, 0.750000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 35 - symbol: Si # 65 coordinates: [ 0.570457697796576, 0.000000000000000, 0.293619604051362 ] mass: 28.085500 reduced_to: 65 - symbol: Si # 66 coordinates: [ 0.570457697796576, 0.500000000000000, 0.293619604051362 ] mass: 28.085500 reduced_to: 65 - symbol: Si # 67 coordinates: [ 0.929542302203424, 0.250000000000000, 0.706380395948638 ] mass: 28.085500 reduced_to: 67 - symbol: Si # 68 coordinates: [ 0.929542302203424, 0.750000000000000, 0.706380395948638 ] mass: 28.085500 reduced_to: 67 - symbol: Si # 69 coordinates: [ 0.646904195146629, 0.250000000000000, 0.860467096629467 ] mass: 28.085500 reduced_to: 69 - symbol: Si # 70 coordinates: [ 0.646904195146629, 0.750000000000000, 0.860467096629467 ] mass: 28.085500 reduced_to: 69 - symbol: Si # 71 coordinates: [ 0.853095804853371, 0.000000000000000, 0.139532903370533 ] mass: 28.085500 reduced_to: 71 - symbol: Si # 72 coordinates: [ 0.853095804853371, 0.500000000000000, 0.139532903370533 ] mass: 28.085500 reduced_to: 71 - symbol: Si # 73 coordinates: [ 0.070457697796576, 0.250000000000000, 0.293619604051362 ] mass: 28.085500 reduced_to: 65 - symbol: Si # 74 coordinates: [ 0.070457697796576, 0.750000000000000, 0.293619604051362 ] mass: 28.085500 reduced_to: 65 - symbol: Si # 75 coordinates: [ 0.429542302203424, 0.000000000000000, 0.706380395948638 ] mass: 28.085500 reduced_to: 67 - symbol: Si # 76 coordinates: [ 0.429542302203424, 0.500000000000000, 0.706380395948638 ] mass: 28.085500 reduced_to: 67 - symbol: Si # 77 coordinates: [ 0.146904195146629, 0.000000000000000, 0.860467096629467 ] mass: 28.085500 reduced_to: 69 - symbol: Si # 78 coordinates: [ 0.146904195146629, 0.500000000000000, 0.860467096629467 ] mass: 28.085500 reduced_to: 69 - symbol: Si # 79 coordinates: [ 0.353095804853371, 0.250000000000000, 0.139532903370533 ] mass: 28.085500 reduced_to: 71 - symbol: Si # 80 coordinates: [ 0.353095804853371, 0.750000000000000, 0.139532903370533 ] mass: 28.085500 reduced_to: 71 - symbol: O # 81 coordinates: [ 0.628107825346751, 0.250000000000000, 0.070208500479093 ] mass: 15.999400 reduced_to: 81 - symbol: O # 82 coordinates: [ 0.628107825346751, 0.750000000000000, 0.070208500479093 ] mass: 15.999400 reduced_to: 81 - symbol: O # 83 coordinates: [ 0.900538259948364, 0.359012731519600, 0.605964042153368 ] mass: 15.999400 reduced_to: 83 - symbol: O # 84 coordinates: [ 0.900538259948364, 0.859012731519600, 0.605964042153368 ] mass: 15.999400 reduced_to: 83 - symbol: O # 85 coordinates: [ 0.551688901103874, 0.250000000000000, 0.763690770933510 ] mass: 15.999400 reduced_to: 85 - symbol: O # 86 coordinates: [ 0.551688901103874, 0.750000000000000, 0.763690770933510 ] mass: 15.999400 reduced_to: 85 - symbol: O # 87 coordinates: [ 0.533457043588107, 0.000000000000000, 0.748652356374822 ] mass: 15.999400 reduced_to: 87 - symbol: O # 88 coordinates: [ 0.533457043588107, 0.500000000000000, 0.748652356374822 ] mass: 15.999400 reduced_to: 87 - symbol: O # 89 coordinates: [ 0.803497905494162, 0.109137900507223, 0.196187605527475 ] mass: 15.999400 reduced_to: 89 - symbol: O # 90 coordinates: [ 0.803497905494162, 0.609137900507223, 0.196187605527475 ] mass: 15.999400 reduced_to: 89 - symbol: O # 91 coordinates: [ 0.883910521668616, 0.250000000000000, 0.898595425214317 ] mass: 15.999400 reduced_to: 91 - symbol: O # 92 coordinates: [ 0.883910521668616, 0.750000000000000, 0.898595425214317 ] mass: 15.999400 reduced_to: 91 - symbol: O # 93 coordinates: [ 0.948311098896126, 0.000000000000000, 0.236309229066490 ] mass: 15.999400 reduced_to: 93 - symbol: O # 94 coordinates: [ 0.948311098896126, 0.500000000000000, 0.236309229066490 ] mass: 15.999400 reduced_to: 93 - symbol: O # 95 coordinates: [ 0.871892174653249, 0.000000000000000, 0.929791499520907 ] mass: 15.999400 reduced_to: 95 - symbol: O # 96 coordinates: [ 0.871892174653249, 0.500000000000000, 0.929791499520907 ] mass: 15.999400 reduced_to: 95 - symbol: O # 97 coordinates: [ 0.696502094505838, 0.359137900507223, 0.803812394472525 ] mass: 15.999400 reduced_to: 97 - symbol: O # 98 coordinates: [ 0.696502094505838, 0.859137900507223, 0.803812394472525 ] mass: 15.999400 reduced_to: 97 - symbol: O # 99 coordinates: [ 0.599461740051636, 0.109012731519600, 0.394035957846632 ] mass: 15.999400 reduced_to: 99 - symbol: O # 100 coordinates: [ 0.599461740051636, 0.609012731519600, 0.394035957846632 ] mass: 15.999400 reduced_to: 99 - symbol: O # 101 coordinates: [ 0.616089478331384, 0.000000000000000, 0.101404574785683 ] mass: 15.999400 reduced_to: 101 - symbol: O # 102 coordinates: [ 0.616089478331384, 0.500000000000000, 0.101404574785683 ] mass: 15.999400 reduced_to: 101 - symbol: O # 103 coordinates: [ 0.599461740051636, 0.390987268480400, 0.394035957846632 ] mass: 15.999400 reduced_to: 103 - symbol: O # 104 coordinates: [ 0.599461740051636, 0.890987268480400, 0.394035957846632 ] mass: 15.999400 reduced_to: 103 - symbol: O # 105 coordinates: [ 0.900538259948364, 0.140987268480400, 0.605964042153368 ] mass: 15.999400 reduced_to: 105 - symbol: O # 106 coordinates: [ 0.900538259948364, 0.640987268480400, 0.605964042153368 ] mass: 15.999400 reduced_to: 105 - symbol: O # 107 coordinates: [ 0.696502094505838, 0.140862099492777, 0.803812394472525 ] mass: 15.999400 reduced_to: 107 - symbol: O # 108 coordinates: [ 0.696502094505838, 0.640862099492777, 0.803812394472525 ] mass: 15.999400 reduced_to: 107 - symbol: O # 109 coordinates: [ 0.803497905494162, 0.390862099492777, 0.196187605527475 ] mass: 15.999400 reduced_to: 109 - symbol: O # 110 coordinates: [ 0.803497905494162, 0.890862099492777, 0.196187605527475 ] mass: 15.999400 reduced_to: 109 - symbol: O # 111 coordinates: [ 0.966542956411893, 0.250000000000000, 0.251347643625178 ] mass: 15.999400 reduced_to: 111 - symbol: O # 112 coordinates: [ 0.966542956411893, 0.750000000000000, 0.251347643625178 ] mass: 15.999400 reduced_to: 111 - symbol: O # 113 coordinates: [ 0.128107825346751, 0.000000000000000, 0.070208500479093 ] mass: 15.999400 reduced_to: 81 - symbol: O # 114 coordinates: [ 0.128107825346751, 0.500000000000000, 0.070208500479093 ] mass: 15.999400 reduced_to: 81 - symbol: O # 115 coordinates: [ 0.400538259948364, 0.109012731519600, 0.605964042153368 ] mass: 15.999400 reduced_to: 83 - symbol: O # 116 coordinates: [ 0.400538259948364, 0.609012731519600, 0.605964042153368 ] mass: 15.999400 reduced_to: 83 - symbol: O # 117 coordinates: [ 0.051688901103874, 0.000000000000000, 0.763690770933510 ] mass: 15.999400 reduced_to: 85 - symbol: O # 118 coordinates: [ 0.051688901103874, 0.500000000000000, 0.763690770933510 ] mass: 15.999400 reduced_to: 85 - symbol: O # 119 coordinates: [ 0.033457043588107, 0.250000000000000, 0.748652356374822 ] mass: 15.999400 reduced_to: 87 - symbol: O # 120 coordinates: [ 0.033457043588107, 0.750000000000000, 0.748652356374822 ] mass: 15.999400 reduced_to: 87 - symbol: O # 121 coordinates: [ 0.303497905494162, 0.359137900507223, 0.196187605527475 ] mass: 15.999400 reduced_to: 89 - symbol: O # 122 coordinates: [ 0.303497905494162, 0.859137900507223, 0.196187605527475 ] mass: 15.999400 reduced_to: 89 - symbol: O # 123 coordinates: [ 0.383910521668616, 0.000000000000000, 0.898595425214317 ] mass: 15.999400 reduced_to: 91 - symbol: O # 124 coordinates: [ 0.383910521668616, 0.500000000000000, 0.898595425214317 ] mass: 15.999400 reduced_to: 91 - symbol: O # 125 coordinates: [ 0.448311098896126, 0.250000000000000, 0.236309229066490 ] mass: 15.999400 reduced_to: 93 - symbol: O # 126 coordinates: [ 0.448311098896126, 0.750000000000000, 0.236309229066490 ] mass: 15.999400 reduced_to: 93 - symbol: O # 127 coordinates: [ 0.371892174653249, 0.250000000000000, 0.929791499520907 ] mass: 15.999400 reduced_to: 95 - symbol: O # 128 coordinates: [ 0.371892174653249, 0.750000000000000, 0.929791499520907 ] mass: 15.999400 reduced_to: 95 - symbol: O # 129 coordinates: [ 0.196502094505838, 0.109137900507223, 0.803812394472525 ] mass: 15.999400 reduced_to: 97 - symbol: O # 130 coordinates: [ 0.196502094505838, 0.609137900507223, 0.803812394472525 ] mass: 15.999400 reduced_to: 97 - symbol: O # 131 coordinates: [ 0.099461740051636, 0.359012731519600, 0.394035957846632 ] mass: 15.999400 reduced_to: 99 - symbol: O # 132 coordinates: [ 0.099461740051636, 0.859012731519600, 0.394035957846632 ] mass: 15.999400 reduced_to: 99 - symbol: O # 133 coordinates: [ 0.116089478331384, 0.250000000000000, 0.101404574785683 ] mass: 15.999400 reduced_to: 101 - symbol: O # 134 coordinates: [ 0.116089478331384, 0.750000000000000, 0.101404574785683 ] mass: 15.999400 reduced_to: 101 - symbol: O # 135 coordinates: [ 0.099461740051636, 0.140987268480400, 0.394035957846632 ] mass: 15.999400 reduced_to: 103 - symbol: O # 136 coordinates: [ 0.099461740051636, 0.640987268480400, 0.394035957846632 ] mass: 15.999400 reduced_to: 103 - symbol: O # 137 coordinates: [ 0.400538259948364, 0.390987268480400, 0.605964042153368 ] mass: 15.999400 reduced_to: 105 - symbol: O # 138 coordinates: [ 0.400538259948364, 0.890987268480400, 0.605964042153368 ] mass: 15.999400 reduced_to: 105 - symbol: O # 139 coordinates: [ 0.196502094505838, 0.390862099492777, 0.803812394472525 ] mass: 15.999400 reduced_to: 107 - symbol: O # 140 coordinates: [ 0.196502094505838, 0.890862099492777, 0.803812394472525 ] mass: 15.999400 reduced_to: 107 - symbol: O # 141 coordinates: [ 0.303497905494162, 0.140862099492777, 0.196187605527475 ] mass: 15.999400 reduced_to: 109 - symbol: O # 142 coordinates: [ 0.303497905494162, 0.640862099492777, 0.196187605527475 ] mass: 15.999400 reduced_to: 109 - symbol: O # 143 coordinates: [ 0.466542956411893, 0.000000000000000, 0.251347643625178 ] mass: 15.999400 reduced_to: 111 - symbol: O # 144 coordinates: [ 0.466542956411893, 0.500000000000000, 0.251347643625178 ] mass: 15.999400 reduced_to: 111nac: born_effective_charge: - # 1 (Rb) - [ 1.298333709722222, 0.000000000000000, -0.024414400277778 ] - [ 0.000000000000000, 1.226424630555556, 0.000000000000000 ] - [ 0.038276259722222, 0.000000000000000, 1.291410960277778 ] - # 2 (Rb) - [ 1.298333709722222, 0.000000000000000, -0.024414400277778 ] - [ 0.000000000000000, 1.226424630555556, 0.000000000000000 ] - [ 0.038276259722222, 0.000000000000000, 1.291410960277778 ] - # 3 (Li) - [ 1.005777989722222, -0.142334550000000, 0.010965099722222 ] - [ -0.120137020000000, 0.924590880555556, -0.143411070000000 ] - [ 0.017717799722222, -0.103683230000000, 1.026910930277778 ] - # 4 (Li) - [ 1.005777989722222, 0.142334550000000, 0.010965099722222 ] - [ 0.120137020000000, 0.924590880555556, 0.143411070000000 ] - [ 0.017717799722222, 0.103683230000000, 1.026910930277778 ] - # 5 (Li) - [ 1.005777989722222, 0.142334550000000, 0.010965099722222 ] - [ 0.120137020000000, 0.924590880555556, 0.143411070000000 ] - [ 0.017717799722222, 0.103683230000000, 1.026910930277778 ] - # 6 (Li) - [ 1.037234839722222, 0.000000000000000, 0.001607709722222 ] - [ 0.000000000000000, 1.140348920555556, 0.000000000000000 ] - [ -0.019299470277778, 0.000000000000000, 0.978910770277778 ] - # 7 (Li) - [ 1.024749989722222, 0.020581700000000, -0.021328900277778 ] - [ -0.018583260000000, 0.926248980555556, -0.146845490000000 ] - [ -0.017062020277778, -0.151139060000000, 1.011488480277778 ] - # 8 (Li) - [ 1.005777989722222, -0.142334550000000, 0.010965099722222 ] - [ -0.120137020000000, 0.924590880555556, -0.143411070000000 ] - [ 0.017717799722222, -0.103683230000000, 1.026910930277778 ] - # 9 (Li) - [ 1.037234839722222, 0.000000000000000, 0.001607709722222 ] - [ 0.000000000000000, 1.140348920555556, 0.000000000000000 ] - [ -0.019299470277778, 0.000000000000000, 0.978910770277778 ] - # 10 (Li) - [ 0.967729719722222, 0.000000000000000, 0.158437149722222 ] - [ 0.000000000000000, 0.776239320555556, 0.000000000000000 ] - [ 0.117159579722222, 0.000000000000000, 1.207368150277778 ] - # 11 (Li) - [ 1.024749989722222, -0.020581700000000, -0.021328900277778 ] - [ 0.018583260000000, 0.926248980555556, 0.146845490000000 ] - [ -0.017062020277778, 0.151139060000000, 1.011488480277778 ] - # 12 (Li) - [ 0.999252369722222, 0.000000000000000, 0.038453879722222 ] - [ 0.000000000000000, 1.110682560555556, 0.000000000000000 ] - [ 0.033330329722222, 0.000000000000000, 1.040516320277778 ] - # 13 (Li) - [ 1.024749989722222, -0.020581700000000, -0.021328900277778 ] - [ 0.018583260000000, 0.926248980555556, 0.146845490000000 ] - [ -0.017062020277778, 0.151139060000000, 1.011488480277778 ] - # 14 (Li) - [ 1.024749989722222, 0.020581700000000, -0.021328900277778 ] - [ -0.018583260000000, 0.926248980555556, -0.146845490000000 ] - [ -0.017062020277778, -0.151139060000000, 1.011488480277778 ] - # 15 (Li) - [ 0.999252369722222, 0.000000000000000, 0.038453879722222 ] - [ 0.000000000000000, 1.110682560555556, 0.000000000000000 ] - [ 0.033330329722222, 0.000000000000000, 1.040516320277778 ] - # 16 (Li) - [ 1.223697349722222, 0.000000000000000, -0.121923080277778 ] - [ 0.000000000000000, 0.807439240555556, 0.000000000000000 ] - [ -0.155388110277778, 0.000000000000000, 0.975270420277778 ] - # 17 (Si) - [ 2.606247759722222, 0.000000000000000, 0.041172929722222 ] - [ 0.000000000000000, 2.683388430555556, 0.000000000000000 ] - [ -0.017651630277778, 0.000000000000000, 2.706118990277778 ] - # 18 (Si) - [ 2.606247759722222, 0.000000000000000, 0.041172929722222 ] - [ 0.000000000000000, 2.683388430555556, 0.000000000000000 ] - [ -0.017651630277778, 0.000000000000000, 2.706118990277778 ] - # 19 (Si) - [ 2.650451579722222, 0.000000000000000, -0.015194010277778 ] - [ 0.000000000000000, 2.768233200555556, 0.000000000000000 ] - [ -0.102721380277778, 0.000000000000000, 2.546213840277778 ] - # 20 (Si) - [ 2.650451579722222, 0.000000000000000, -0.015194010277778 ] - [ 0.000000000000000, 2.768233200555556, 0.000000000000000 ] - [ -0.102721380277778, 0.000000000000000, 2.546213840277778 ] - # 21 (O) - [ -1.438231550277778, 0.000000000000000, 0.153470899722222 ] - [ 0.000000000000000, -1.417774979444444, 0.000000000000000 ] - [ 0.238263629722222, 0.000000000000000, -2.194895079722222 ] - # 22 (O) - [ -1.579890490277778, 0.206517620000000, -0.075623930277778 ] - [ 0.186314730000000, -1.959903899444445, 0.265535620000000 ] - [ -0.095024010277778, 0.294871290000000, -1.674890819722222 ] - # 23 (O) - [ -2.091151410277778, 0.000000000000000, -0.283939650277778 ] - [ 0.000000000000000, -1.413332249444444, 0.000000000000000 ] - [ -0.286264600277778, 0.000000000000000, -1.491224719722222 ] - # 24 (O) - [ -2.179124520277778, 0.000000000000000, -0.233636150277778 ] - [ 0.000000000000000, -1.356024929444444, 0.000000000000000 ] - [ -0.145925290277778, 0.000000000000000, -1.490130169722222 ] - # 25 (O) - [ -1.675806250277778, 0.297207740000000, 0.096952009722222 ] - [ 0.270310960000000, -1.978880939444444, -0.155896040000000 ] - [ 0.095576679722222, -0.159545680000000, -1.559921509722222 ] - # 26 (O) - [ -1.528388790277778, 0.000000000000000, 0.282293199722222 ] - [ 0.000000000000000, -1.357894909444445, 0.000000000000000 ] - [ 0.278689519722222, 0.000000000000000, -2.085414359722222 ] - # 27 (O) - [ -2.091151410277778, 0.000000000000000, -0.283939650277778 ] - [ 0.000000000000000, -1.413332249444444, 0.000000000000000 ] - [ -0.286264600277778, 0.000000000000000, -1.491224719722222 ] - # 28 (O) - [ -1.438231550277778, 0.000000000000000, 0.153470899722222 ] - [ 0.000000000000000, -1.417774979444444, 0.000000000000000 ] - [ 0.238263629722222, 0.000000000000000, -2.194895079722222 ] - # 29 (O) - [ -1.675806250277778, -0.297207740000000, 0.096952009722222 ] - [ -0.270310960000000, -1.978880939444444, 0.155896040000000 ] - [ 0.095576679722222, 0.159545680000000, -1.559921509722222 ] - # 30 (O) - [ -1.579890490277778, -0.206517620000000, -0.075623930277778 ] - [ -0.186314730000000, -1.959903899444445, -0.265535620000000 ] - [ -0.095024010277778, -0.294871290000000, -1.674890819722222 ] - # 31 (O) - [ -1.528388790277778, 0.000000000000000, 0.282293199722222 ] - [ 0.000000000000000, -1.357894909444445, 0.000000000000000 ] - [ 0.278689519722222, 0.000000000000000, -2.085414359722222 ] - # 32 (O) - [ -1.579890490277778, 0.206517620000000, -0.075623930277778 ] - [ 0.186314730000000, -1.959903899444445, 0.265535620000000 ] - [ -0.095024010277778, 0.294871290000000, -1.674890819722222 ] - # 33 (O) - [ -1.579890490277778, -0.206517620000000, -0.075623930277778 ] - [ -0.186314730000000, -1.959903899444445, -0.265535620000000 ] - 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