# Fileset [phonopy_training_dataset.yaml.xz](https://mdr.nims.go.jp/filesets/1c8d2828-57cb-4844-93b3-02db20256309/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 Li2GeF6 / P321 (150) / materials id 5368](https://mdr.nims.go.jp/datasets/980de099-65da-422f-bff5-a63eb9a56a91) ## Fulltext phonopy: version: "2.24.2" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_group: type: "P321" number: 150 Hall_symbol: "P 3 2\""primitive_matrix:- [ 1.000000000000000, -0.000000000000000, 0.000000000000000 ]- [ 0.000000000000000, 1.000000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 8.397542070397588, 0.000000000000000, 0.000000000000000 ] # a - [ -4.198771035198794, 7.272484762312882, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 4.586405950000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.701643734999998, 0.000000000000000, 0.500000000000000 ] mass: 6.941000 - symbol: Li # 2 coordinates: [ 0.000000000000000, 0.366679275000011, 0.000000000000000 ] mass: 6.941000 - symbol: Li # 3 coordinates: [ 0.633320724999989, 0.633320724999989, 0.000000000000000 ] mass: 6.941000 - symbol: Li # 4 coordinates: [ 0.366679275000011, 0.000000000000000, 0.000000000000000 ] mass: 6.941000 - symbol: Li # 5 coordinates: [ 0.298356265000002, 0.298356265000002, 0.500000000000000 ] mass: 6.941000 - symbol: Li # 6 coordinates: [ 0.000000000000000, 0.701643734999998, 0.500000000000000 ] mass: 6.941000 - symbol: F # 7 coordinates: [ 0.890414433333340, 0.793892796666670, 0.778149599999996 ] mass: 18.998403 - symbol: F # 8 coordinates: [ 0.206107203333330, 0.096521636666670, 0.778149599999996 ] mass: 18.998403 - symbol: F # 9 coordinates: [ 0.903478363333330, 0.109585566666660, 0.778149599999996 ] mass: 18.998403 - symbol: F # 10 coordinates: [ 0.237317383333337, 0.776971316666676, 0.713205260000001 ] mass: 18.998403 - symbol: F # 11 coordinates: [ 0.539653933333338, 0.762682616666663, 0.713205260000001 ] mass: 18.998403 - symbol: F # 12 coordinates: [ 0.223028683333324, 0.460346066666662, 0.713205260000001 ] mass: 18.998403 - symbol: F # 13 coordinates: [ 0.460346066666662, 0.223028683333324, 0.286794739999999 ] mass: 18.998403 - symbol: F # 14 coordinates: [ 0.776971316666676, 0.237317383333337, 0.286794739999999 ] mass: 18.998403 - symbol: F # 15 coordinates: [ 0.762682616666663, 0.539653933333338, 0.286794739999999 ] mass: 18.998403 - symbol: F # 16 coordinates: [ 0.871996073333339, 0.451271126666676, 0.733159569999991 ] mass: 18.998403 - symbol: F # 17 coordinates: [ 0.579275053333337, 0.128003926666661, 0.733159569999991 ] mass: 18.998403 - symbol: F # 18 coordinates: [ 0.548728873333324, 0.420724946666663, 0.733159569999991 ] mass: 18.998403 - symbol: F # 19 coordinates: [ 0.420724946666663, 0.548728873333324, 0.266840430000009 ] mass: 18.998403 - symbol: F # 20 coordinates: [ 0.451271126666676, 0.871996073333339, 0.266840430000009 ] mass: 18.998403 - symbol: F # 21 coordinates: [ 0.128003926666661, 0.579275053333337, 0.266840430000009 ] mass: 18.998403 - symbol: F # 22 coordinates: [ 0.109585566666660, 0.903478363333330, 0.221850400000004 ] mass: 18.998403 - symbol: F # 23 coordinates: [ 0.793892796666670, 0.890414433333340, 0.221850400000004 ] mass: 18.998403 - symbol: F # 24 coordinates: [ 0.096521636666670, 0.206107203333330, 0.221850400000004 ] mass: 18.998403 - symbol: Ge # 25 coordinates: [ 0.333333333333333, 0.666666666666667, 0.490385070000007 ] mass: 72.640000 - symbol: Ge # 26 coordinates: [ 0.666666666666667, 0.333333333333333, 0.509614929999993 ] mass: 72.640000 - symbol: Ge # 27 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 72.640000 reciprocal_lattice: # without 2pi - [ 0.119082463846788, 0.068752292557707, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.137504585115414, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.218035649460990 ] # c*unit_cell: lattice: - [ 8.397542070397588, 0.000000000000000, 0.000000000000000 ] # a - [ -4.198771035198794, 7.272484762312882, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 4.586405950000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.701643734999998, 0.000000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.000000000000000, 0.366679275000011, 0.000000000000000 ] mass: 6.941000 reduced_to: 2 - symbol: Li # 3 coordinates: [ 0.633320724999989, 0.633320724999989, 0.000000000000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 4 coordinates: [ 0.366679275000011, 0.000000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 4 - symbol: Li # 5 coordinates: [ 0.298356265000002, 0.298356265000002, 0.500000000000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 6 coordinates: [ 0.000000000000000, 0.701643734999998, 0.500000000000000 ] mass: 6.941000 reduced_to: 6 - symbol: F # 7 coordinates: [ 0.890414433333340, 0.793892796666670, 0.778149599999996 ] mass: 18.998403 reduced_to: 7 - symbol: F # 8 coordinates: [ 0.206107203333330, 0.096521636666670, 0.778149599999996 ] mass: 18.998403 reduced_to: 8 - symbol: F # 9 coordinates: [ 0.903478363333330, 0.109585566666660, 0.778149599999996 ] mass: 18.998403 reduced_to: 9 - symbol: F # 10 coordinates: [ 0.237317383333337, 0.776971316666676, 0.713205260000001 ] mass: 18.998403 reduced_to: 10 - symbol: F # 11 coordinates: [ 0.539653933333338, 0.762682616666663, 0.713205260000001 ] mass: 18.998403 reduced_to: 11 - symbol: F # 12 coordinates: [ 0.223028683333324, 0.460346066666662, 0.713205260000001 ] mass: 18.998403 reduced_to: 12 - symbol: F # 13 coordinates: [ 0.460346066666662, 0.223028683333324, 0.286794739999999 ] mass: 18.998403 reduced_to: 13 - symbol: F # 14 coordinates: [ 0.776971316666676, 0.237317383333337, 0.286794739999999 ] mass: 18.998403 reduced_to: 14 - symbol: F # 15 coordinates: [ 0.762682616666663, 0.539653933333338, 0.286794739999999 ] mass: 18.998403 reduced_to: 15 - symbol: F # 16 coordinates: [ 0.871996073333339, 0.451271126666676, 0.733159569999991 ] mass: 18.998403 reduced_to: 16 - symbol: F # 17 coordinates: [ 0.579275053333337, 0.128003926666661, 0.733159569999991 ] mass: 18.998403 reduced_to: 17 - symbol: F # 18 coordinates: [ 0.548728873333324, 0.420724946666663, 0.733159569999991 ] mass: 18.998403 reduced_to: 18 - symbol: F # 19 coordinates: [ 0.420724946666663, 0.548728873333324, 0.266840430000009 ] mass: 18.998403 reduced_to: 19 - symbol: F # 20 coordinates: [ 0.451271126666676, 0.871996073333339, 0.266840430000009 ] mass: 18.998403 reduced_to: 20 - symbol: F # 21 coordinates: [ 0.128003926666661, 0.579275053333337, 0.266840430000009 ] mass: 18.998403 reduced_to: 21 - symbol: F # 22 coordinates: [ 0.109585566666660, 0.903478363333330, 0.221850400000004 ] mass: 18.998403 reduced_to: 22 - symbol: F # 23 coordinates: [ 0.793892796666670, 0.890414433333340, 0.221850400000004 ] mass: 18.998403 reduced_to: 23 - symbol: F # 24 coordinates: [ 0.096521636666670, 0.206107203333330, 0.221850400000004 ] mass: 18.998403 reduced_to: 24 - symbol: Ge # 25 coordinates: [ 0.333333333333333, 0.666666666666667, 0.490385070000007 ] mass: 72.640000 reduced_to: 25 - symbol: Ge # 26 coordinates: [ 0.666666666666667, 0.333333333333333, 0.509614929999993 ] mass: 72.640000 reduced_to: 26 - symbol: Ge # 27 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 72.640000 reduced_to: 27supercell: lattice: - [ 8.397542070397588, 0.000000000000000, 0.000000000000000 ] # a - [ -4.198771035198794, 7.272484762312882, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.172811899999999 ] # c points: - symbol: Li # 1 coordinates: [ 0.701643734999998, 0.000000000000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.701643734999998, 0.000000000000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 3 coordinates: [ 0.000000000000000, 0.366679275000011, 0.000000000000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 4 coordinates: [ 0.000000000000000, 0.366679275000011, 0.500000000000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 5 coordinates: [ 0.633320724999989, 0.633320724999989, 0.000000000000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 6 coordinates: [ 0.633320724999989, 0.633320724999989, 0.500000000000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 7 coordinates: [ 0.366679275000011, 0.000000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 8 coordinates: [ 0.366679275000011, 0.000000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 9 coordinates: [ 0.298356265000002, 0.298356265000002, 0.250000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 10 coordinates: [ 0.298356265000002, 0.298356265000002, 0.750000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 11 coordinates: [ 0.000000000000000, 0.701643734999998, 0.250000000000000 ] mass: 6.941000 reduced_to: 11 - symbol: Li # 12 coordinates: [ 0.000000000000000, 0.701643734999998, 0.750000000000000 ] mass: 6.941000 reduced_to: 11 - symbol: F # 13 coordinates: [ 0.890414433333340, 0.793892796666670, 0.389074799999998 ] mass: 18.998403 reduced_to: 13 - symbol: F # 14 coordinates: [ 0.890414433333340, 0.793892796666670, 0.889074799999998 ] mass: 18.998403 reduced_to: 13 - symbol: F # 15 coordinates: [ 0.206107203333330, 0.096521636666670, 0.389074799999998 ] mass: 18.998403 reduced_to: 15 - symbol: F # 16 coordinates: [ 0.206107203333330, 0.096521636666670, 0.889074799999998 ] mass: 18.998403 reduced_to: 15 - symbol: F # 17 coordinates: [ 0.903478363333330, 0.109585566666660, 0.389074799999998 ] mass: 18.998403 reduced_to: 17 - symbol: F # 18 coordinates: [ 0.903478363333330, 0.109585566666660, 0.889074799999998 ] mass: 18.998403 reduced_to: 17 - symbol: F # 19 coordinates: [ 0.237317383333337, 0.776971316666676, 0.356602630000000 ] mass: 18.998403 reduced_to: 19 - symbol: F # 20 coordinates: [ 0.237317383333337, 0.776971316666676, 0.856602630000000 ] mass: 18.998403 reduced_to: 19 - symbol: F # 21 coordinates: [ 0.539653933333338, 0.762682616666663, 0.356602630000000 ] mass: 18.998403 reduced_to: 21 - symbol: F # 22 coordinates: [ 0.539653933333338, 0.762682616666663, 0.856602630000000 ] mass: 18.998403 reduced_to: 21 - symbol: F # 23 coordinates: [ 0.223028683333324, 0.460346066666662, 0.356602630000000 ] mass: 18.998403 reduced_to: 23 - symbol: F # 24 coordinates: [ 0.223028683333324, 0.460346066666662, 0.856602630000000 ] mass: 18.998403 reduced_to: 23 - symbol: F # 25 coordinates: [ 0.460346066666662, 0.223028683333324, 0.143397369999999 ] mass: 18.998403 reduced_to: 25 - symbol: F # 26 coordinates: [ 0.460346066666662, 0.223028683333324, 0.643397370000000 ] mass: 18.998403 reduced_to: 25 - symbol: F # 27 coordinates: [ 0.776971316666676, 0.237317383333337, 0.143397369999999 ] mass: 18.998403 reduced_to: 27 - symbol: F # 28 coordinates: [ 0.776971316666676, 0.237317383333337, 0.643397370000000 ] mass: 18.998403 reduced_to: 27 - symbol: F # 29 coordinates: [ 0.762682616666663, 0.539653933333338, 0.143397369999999 ] mass: 18.998403 reduced_to: 29 - symbol: F # 30 coordinates: [ 0.762682616666663, 0.539653933333338, 0.643397370000000 ] mass: 18.998403 reduced_to: 29 - symbol: F # 31 coordinates: [ 0.871996073333339, 0.451271126666676, 0.366579784999995 ] mass: 18.998403 reduced_to: 31 - symbol: F # 32 coordinates: [ 0.871996073333339, 0.451271126666676, 0.866579784999995 ] mass: 18.998403 reduced_to: 31 - symbol: F # 33 coordinates: [ 0.579275053333337, 0.128003926666661, 0.366579784999995 ] mass: 18.998403 reduced_to: 33 - symbol: F # 34 coordinates: [ 0.579275053333337, 0.128003926666661, 0.866579784999995 ] mass: 18.998403 reduced_to: 33 - symbol: F # 35 coordinates: [ 0.548728873333324, 0.420724946666663, 0.366579784999995 ] mass: 18.998403 reduced_to: 35 - symbol: F # 36 coordinates: [ 0.548728873333324, 0.420724946666663, 0.866579784999995 ] mass: 18.998403 reduced_to: 35 - symbol: F # 37 coordinates: [ 0.420724946666663, 0.548728873333324, 0.133420215000005 ] mass: 18.998403 reduced_to: 37 - symbol: F # 38 coordinates: [ 0.420724946666663, 0.548728873333324, 0.633420215000005 ] mass: 18.998403 reduced_to: 37 - symbol: F # 39 coordinates: [ 0.451271126666676, 0.871996073333339, 0.133420215000005 ] mass: 18.998403 reduced_to: 39 - symbol: F # 40 coordinates: [ 0.451271126666676, 0.871996073333339, 0.633420215000005 ] mass: 18.998403 reduced_to: 39 - symbol: F # 41 coordinates: [ 0.128003926666661, 0.579275053333337, 0.133420215000005 ] mass: 18.998403 reduced_to: 41 - symbol: F # 42 coordinates: [ 0.128003926666661, 0.579275053333337, 0.633420215000005 ] mass: 18.998403 reduced_to: 41 - symbol: F # 43 coordinates: [ 0.109585566666660, 0.903478363333330, 0.110925200000002 ] mass: 18.998403 reduced_to: 43 - symbol: F # 44 coordinates: [ 0.109585566666660, 0.903478363333330, 0.610925200000002 ] mass: 18.998403 reduced_to: 43 - symbol: F # 45 coordinates: [ 0.793892796666670, 0.890414433333340, 0.110925200000002 ] mass: 18.998403 reduced_to: 45 - symbol: F # 46 coordinates: [ 0.793892796666670, 0.890414433333340, 0.610925200000002 ] mass: 18.998403 reduced_to: 45 - symbol: F # 47 coordinates: [ 0.096521636666670, 0.206107203333330, 0.110925200000002 ] mass: 18.998403 reduced_to: 47 - symbol: F # 48 coordinates: [ 0.096521636666670, 0.206107203333330, 0.610925200000002 ] mass: 18.998403 reduced_to: 47 - symbol: Ge # 49 coordinates: [ 0.333333333333333, 0.666666666666667, 0.245192535000003 ] mass: 72.640000 reduced_to: 49 - symbol: Ge # 50 coordinates: [ 0.333333333333333, 0.666666666666667, 0.745192535000003 ] mass: 72.640000 reduced_to: 49 - symbol: Ge # 51 coordinates: [ 0.666666666666667, 0.333333333333333, 0.254807464999997 ] mass: 72.640000 reduced_to: 51 - symbol: Ge # 52 coordinates: [ 0.666666666666667, 0.333333333333333, 0.754807464999997 ] mass: 72.640000 reduced_to: 51 - symbol: Ge # 53 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 72.640000 reduced_to: 53 - symbol: Ge # 54 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 72.640000 reduced_to: 53nac: born_effective_charge: - # 1 (Li) - [ 1.153029427794438, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.122675882575933, 0.000960374659054 ] - [ 0.000000000000000, 0.093435987774603, 1.001293349259259 ] - # 2 (Li) - [ 1.149600047616128, 0.013977951562986, 0.005785092942651 ] - [ 0.013977951562986, 1.133459699420909, 0.003340024967726 ] - [ -0.054138247219231, -0.031256731605478, 1.161980169259259 ] - # 3 (Li) - [ 1.149600047616128, -0.013977951562986, -0.005785092942651 ] - [ -0.013977951562986, 1.133459699420909, 0.003340024967726 ] - [ 0.054138247219231, -0.031256731605478, 1.161980169259259 ] - # 4 (Li) - [ 1.125389525323299, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.157670221713738, -0.006680049935453 ] - [ 0.000000000000000, 0.062513463210955, 1.161980169259259 ] - # 5 (Li) - [ 1.130264268880559, 0.013143470627072, 0.000831708851892 ] - [ 0.013143470627072, 1.145441041489811, -0.000480187329527 ] - [ 0.080917939040499, -0.046717993887302, 1.001293349259259 ] - # 6 (Li) - [ 1.130264268880559, -0.013143470627072, -0.000831708851892 ] - [ -0.013143470627072, 1.145441041489811, -0.000480187329527 ] - [ -0.080917939040499, -0.046717993887302, 1.001293349259259 ] - # 7 (F) - [ -0.776459810812277, -0.024112791775157, 0.083441780964036 ] - [ -0.010354678441824, -1.137734402150686, -0.270364280140938 ] - [ 0.088720978540083, -0.283767021110702, -0.938666720740741 ] - # 8 (F) - [ -1.062340606722128, -0.154698676032873, 0.192421444395926 ] - [ -0.140940562699540, -0.851853606240835, 0.207444842122341 ] - [ 0.201388959768062, 0.218718131819677, -0.938666720740741 ] - # 9 (F) - [ -1.032490901910039, 0.158174297808030, -0.275863225359962 ] - [ 0.171932411141364, -0.881703311052924, 0.062919438018597 ] - [ -0.290109938308145, 0.065048889291026, -0.938666720740741 ] - # 10 (F) - [ -1.057743773337622, 0.169922391617234, 0.173700957678045 ] - [ 0.150443441617235, -0.871781572958674, -0.212722018115332 ] - [ 0.185373492004456, -0.227515008035698, -0.909256730740741 ] - # 11 (F) - [ -1.056994598096221, -0.150875978144528, -0.271073150471193 ] - [ -0.170354928144528, -0.872530748200076, -0.044068432953207 ] - [ -0.289720522703363, -0.046780649246241, -0.909256730740741 ] - # 12 (F) - [ -0.779549648010602, 0.010172011527293, 0.097372192793148 ] - [ -0.009306938472707, -1.149975698285695, 0.256790451068538 ] - [ 0.104347030698907, 0.274295657281939, -0.909256730740741 ] - # 13 (F) - [ -1.057743773337622, -0.169922391617234, -0.173700957678045 ] - [ -0.150443441617235, -0.871781572958674, -0.212722018115332 ] - [ -0.185373492004456, -0.227515008035698, -0.909256730740741 ] - # 14 (F) - [ -1.056994598096221, 0.150875978144528, 0.271073150471193 ] - [ 0.170354928144528, -0.872530748200075, -0.044068432953207 ] - [ 0.289720522703363, -0.046780649246241, -0.909256730740741 ] - # 15 (F) - [ -0.779549648010601, -0.010172011527293, -0.097372192793148 ] - [ 0.009306938472707, -1.149975698285695, 0.256790451068538 ] - [ -0.104347030698907, 0.274295657281939, -0.909256730740741 ] - # 16 (F) - [ -1.037778539234259, -0.173016182424991, -0.267209317547436 ] - [ -0.171996709091658, -0.893160280395370, -0.070831152725517 ] - [ -0.278651861913897, -0.074547401624617, -0.917343460740741 ] - # 17 (F) - [ -0.779919880761821, 0.023121943209720, 0.072263081134085 ] - [ 0.024141416543053, -1.151018938867809, 0.266825633486741 ] - [ 0.074765987363908, 0.278593292041577, -0.917343460740741 ] - # 18 (F) - [ -1.078709809448364, 0.148365029215271, 0.194946236413351 ] - [ 0.149384502548605, -0.852229010181265, -0.195994480761224 ] - [ 0.203885874549989, -0.204045890416959, -0.917343460740741 ] - # 19 (F) - [ -1.037778539234259, 0.173016182424991, 0.267209317547436 ] - [ 0.171996709091658, -0.893160280395370, -0.070831152725517 ] - [ 0.278651861913897, -0.074547401624617, -0.917343460740741 ] - # 20 (F) - [ -0.779919880761821, -0.023121943209720, -0.072263081134085 ] - [ -0.024141416543053, -1.151018938867809, 0.266825633486741 ] - [ -0.074765987363908, 0.278593292041577, -0.917343460740741 ] - # 21 (F) - [ -1.078709809448364, -0.148365029215271, -0.194946236413351 ] - [ -0.149384502548605, -0.852229010181266, -0.195994480761224 ] - [ -0.203885874549989, -0.204045890416959, -0.917343460740741 ] - # 22 (F) - [ -1.062340606722128, 0.154698676032873, -0.192421444395926 ] - [ 0.140940562699540, -0.851853606240835, 0.207444842122341 ] - [ -0.201388959768062, 0.218718131819677, -0.938666720740741 ] - # 23 (F) - [ -1.032490901910039, -0.158174297808030, 0.275863225359962 ] - [ -0.171932411141364, -0.881703311052924, 0.062919438018597 ] - [ 0.290109938308145, 0.065048889291026, -0.938666720740741 ] - # 24 (F) - [ -0.776459810812277, 0.024112791775157, -0.083441780964036 ] - [ 0.010354678441824, -1.137734402150686, -0.270364280140938 ] - [ -0.088720978540083, -0.283767021110702, -0.938666720740741 ] - # 25 (Ge) - [ 3.501049050185185, -0.023912080000000, 0.000000000000000 ] - [ 0.023912080000000, 3.501049050185185, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.326803019259259 ] - # 26 (Ge) - [ 3.501049050185185, 0.023912080000000, 0.000000000000000 ] - [ -0.023912080000000, 3.501049050185185, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.326803019259259 ] - # 27 (Ge) - [ 3.483729450185184, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.483729450185185, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.448174879259259 ] dielectric_constant: - [ 2.140696570000000, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.140696570000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.094840950000000 ] unit_conversion_factor: 14.399652dataset: displacements: - # 1 - [ 0.0100954194180844, -0.0196951295731922, -0.0202530091065041 ] - [ 0.0267427619792813, -0.0048168934533657, -0.0127130727669762 ] - [ -0.0084896897870840, 0.0277979391615249, 0.0074296531339787 ] - [ -0.0235832329938765, 0.0019737446299964, 0.0184373385739942 ] - [ -0.0144168534090001, -0.0142297400147374, 0.0221284621448573 ] - [ -0.0176468754540593, 0.0240586419486367, -0.0031256254248095 ] - [ -0.0291203476417934, -0.0062316244649964, 0.0036293539023293 ] - [ -0.0184600481825285, -0.0217786512530183, 0.0092150404610145 ] - [ -0.0182639965493889, -0.0101884964675853, -0.0215086254738398 ] - [ -0.0096180444882154, -0.0114566759132776, 0.0260045726217686 ] - [ -0.0046392663898974, -0.0216170713618971, 0.0202775598408244 ] - [ -0.0023308624558075, 0.0120157449677165, -0.0273895774535297 ] - 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[ -0.0094689100000000, -0.0524945400000000, 0.0101255700000000 ] - [ -0.0144426200000000, -0.2802488300000000, -0.1045158900000000 ] - [ -0.6075862900000000, -0.7125562900000000, 0.2581660700000000 ] - [ 0.3494724700000000, 1.4011023400000000, -0.5369324100000000 ] - [ 0.8750656800000001, 0.0613461100000000, 0.5779582200000000 ] - [ -0.0015635900000000, -1.4201512400000000, 0.7724495600000000 ] - [ -1.0851818099999999, 0.6204038800000000, 0.0113404200000000 ] - [ -0.2552577700000000, 0.5856594400000000, 0.1378858400000000 ] - # 28 - [ -0.0681544500000000, 0.0320932600000000, -0.1352082000000000 ] - [ -0.0201486200000000, 0.0162161800000000, 0.0726559100000000 ] - [ -0.0180938700000000, -0.0039822700000000, 0.0110472200000000 ] - [ 0.0039826000000000, -0.0381501500000000, 0.0428607400000000 ] - [ -0.0199611500000000, -0.1332977600000000, -0.0210946900000000 ] - [ 0.0335554500000000, -0.0097065900000000, 0.0204331400000000 ] - [ 0.0129696900000000, -0.0153594600000000, -0.0224434700000000 ] - 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[ 0.3913283500000000, -1.0277855899999999, -0.6157445400000000 ] - # 29 - [ -0.0739680000000000, 0.0344191400000000, -0.0265154000000000 ] - [ -0.0436391600000000, -0.1012715000000000, -0.0406643200000000 ] - [ -0.0366439000000000, -0.0998174900000000, 0.0219085500000000 ] - [ 0.0602644100000000, 0.0458815100000000, -0.0018351400000000 ] - [ 0.0557530800000000, -0.0125753900000000, -0.0405891700000000 ] - [ -0.0706961900000000, -0.0287546700000000, 0.1464762000000000 ] - [ -0.0022566700000000, 0.1035210800000000, 0.0462981000000000 ] - [ -0.0403719400000000, 0.0641265600000000, -0.0016823800000000 ] - [ 0.1523239700000000, 0.0174993300000000, -0.0050872200000000 ] - [ 0.1025777300000000, 0.0989527500000000, -0.0771828600000000 ] - [ -0.0538537300000000, -0.0557920200000000, 0.0043327800000000 ] - [ -0.1880572100000000, -0.0728659900000000, -0.0320002900000000 ] - [ -0.0548851400000000, -0.0338535100000000, 0.0987485700000000 ] - [ 0.0045288500000000, 0.1386027800000000, 0.0458414200000000 ] - 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[ -0.0911465200000000, 0.1057282500000000, -0.1223269100000000 ] - [ 0.7491160300000000, 0.5558881400000000, -0.1931216200000000 ] - [ 0.1052768100000000, 0.8234814100000001, 0.7007574799999999 ] - [ -1.1813995399999999, 0.0950228700000000, -1.1493660300000001 ] - [ -0.4789212700000000, 1.1942186299999999, 0.0451088700000000 ] - [ -0.6336180600000000, -0.6493391300000000, -0.5387580200000001 ] - [ 0.9415433300000000, 0.2599790600000000, -0.5565234299999999 ] - # 52 - [ 0.1160121800000000, 0.0132477200000000, 0.0674123600000000 ] - [ -0.1234366300000000, 0.0271553700000000, 0.0005242500000000 ] - [ -0.0227281300000000, -0.0716283100000000, -0.0339112600000000 ] - [ -0.0082859500000000, 0.1395913500000000, -0.0390554700000000 ] - [ -0.0119487800000000, -0.0410270500000000, 0.0668032700000000 ] - [ 0.0194434800000000, -0.0850884800000000, -0.1530085100000000 ] - [ -0.0117228600000000, 0.0549944400000000, -0.0145023300000000 ] - [ 0.0495738200000000, -0.0263123900000000, -0.0001750200000000 ] - [ 0.0349097800000000, -0.0018368700000000, 0.0884566900000000 ] - [ 0.0283768200000000, -0.0278450400000000, 0.1469740800000000 ] - [ -0.0788900200000000, 0.0943994300000000, 0.0377042000000000 ] - [ 0.1267946200000000, 0.0643545700000000, -0.0114258600000000 ] - [ -0.0207174700000000, 0.3712653200000000, 0.3443839800000000 ] - [ 0.0387272900000000, -0.1912590200000000, -0.2289006300000000 ] - [ -0.4259732300000000, -0.2652601700000000, 0.3880107500000000 ] - [ 0.3183112100000000, 0.1036094000000000, -0.1859727600000000 ] - [ 0.1817503900000000, 0.0694015900000000, 0.1381790300000000 ] - [ -0.2308898900000000, -0.0609017600000000, -0.1693049500000000 ] - [ -0.1551492100000000, 0.2016362000000000, 0.2435607900000000 ] - [ -0.2558945500000000, 0.0891583100000000, 0.2966120200000000 ] - [ -0.3501030900000000, -0.2096868900000000, -0.3077870900000000 ] - [ 0.6948677300000000, 0.3112580500000000, 0.4309915500000000 ] - [ 0.0236896300000000, 0.4694924100000000, -0.1812808500000000 ] - [ -0.0829008900000000, -0.2232596400000000, 0.2863001800000000 ] - [ -0.0134758500000000, -0.0759127000000000, -0.3148429700000000 ] - [ -0.2320716700000000, -0.1443581000000000, -0.3501433100000000 ] - [ 0.0582335500000000, 0.0322533700000000, -0.0029401900000000 ] - [ 0.1135229000000000, 0.0606779000000000, -0.1191261300000000 ] - [ 0.0355027000000000, 0.0639702800000000, -0.2693363500000000 ] - [ 0.0257963700000000, -0.1210099700000000, 0.1327946600000000 ] - [ 0.2756790200000000, 0.0195120200000000, 0.2428215400000000 ] - [ -0.1758915500000000, 0.1400938100000000, -0.2018414200000000 ] - [ 0.0914879300000000, -0.1859521300000000, 0.1728178000000000 ] - [ 0.0439282100000000, -0.2473347600000000, 0.0733554400000000 ] - [ -0.0444006700000000, 0.1998778900000000, 0.1851815200000000 ] - [ -0.2309747800000000, 0.3104530000000000, 0.1170646700000000 ] - [ -0.3757581700000000, 0.3707286200000000, 0.2200588900000000 ] - [ 0.4562586000000000, -0.1309233000000000, -0.3247186500000000 ] - [ 0.0970636600000000, 0.6682114400000000, -0.5649206200000000 ] - [ 0.1874522600000000, 0.0148828100000000, 0.0972896200000000 ] - [ 0.1372488700000000, 0.1418769800000000, -0.0459612700000000 ] - [ -0.0415402000000000, -0.2438599200000000, 0.0449801300000000 ] - [ 0.1127087200000000, -0.0731013000000000, -0.0727428900000000 ] - [ -0.2524172100000000, 0.1947760900000000, -0.1196002300000000 ] - [ -0.7379055000000000, -0.2739094800000000, 0.5316886700000000 ] - [ -0.3267309100000000, -0.1439883600000000, 0.4443324800000000 ] - [ -0.0296376200000000, 0.8427428400000000, 0.6042354500000000 ] - [ -0.1741722900000000, -0.0018610700000000, -0.0329006900000000 ] - [ 0.6891959700000000, -1.6203061600000002, 0.5431112600000000 ] - [ -0.9804425400000000, 0.2989302500000000, -0.7670434300000000 ] - [ -0.4709325000000000, -0.1804737800000000, 0.0335005300000000 ] - [ 0.5308826400000000, -0.0827765600000000, 0.3336869100000000 ] - [ 0.4984287700000000, -0.4230885500000000, -0.6342306200000000 ] - [ 0.8791450000000000, -0.2155896500000000, -1.1671592500000001 ] - # 53 - [ 0.0523575400000000, -0.0681554900000000, 0.0597789700000000 ] - [ 0.0308908100000000, -0.1450771700000000, -0.0379097800000000 ] - [ -0.0068963300000000, -0.0085000500000000, 0.0200782900000000 ] - [ 0.0594332500000000, 0.1445016400000000, -0.0075560300000000 ] - [ 0.0371146900000000, -0.0176620500000000, 0.0083718200000000 ] - [ -0.1288738400000000, 0.1325335700000000, 0.0739769700000000 ] - [ -0.0842119000000000, -0.0354386600000000, 0.0834333800000000 ] - [ 0.0022280700000000, -0.1259161000000000, -0.0575683400000000 ] - [ -0.1042866600000000, -0.0904308600000000, -0.0262902600000000 ] - [ -0.0031264300000000, 0.0827804200000000, -0.0438270900000000 ] - [ 0.1195587800000000, 0.1639441000000000, 0.0288052100000000 ] - [ 0.0078067000000000, -0.0204129100000000, -0.1093286800000000 ] - [ 0.0892728000000000, -0.1275031000000000, -0.1214245900000000 ] - [ -0.0151796200000000, -0.3028593600000000, -0.0932430600000000 ] - [ 0.1497683800000000, 0.0984483000000000, -0.0355772200000000 ] - [ -0.0833832400000000, 0.2033529300000000, -0.0833389400000000 ] - 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[ 0.0084503300000000, 0.4373133500000000, 0.3481661900000000 ] - [ -0.2131403700000000, -0.3585682100000000, 0.5981455500000000 ] - [ 0.2321273600000000, 0.2386766600000000, -1.0366977600000000 ] - [ 0.4756014600000000, -0.7468316200000000, -0.2575249000000000 ] - [ -0.3002132100000000, 0.6352256100000000, 0.6253382500000000 ] - [ 0.6875533400000000, 0.3393028000000000, 0.8163007400000000 ] - [ -0.2579386400000000, -0.7070008500000000, 0.2507608400000000 ] - # 54 - [ -0.1009246300000000, -0.1673516700000000, -0.0369107200000000 ] - [ 0.0731869300000000, -0.0911941100000000, 0.0161375100000000 ] - [ 0.0492354100000000, 0.0215423200000000, -0.1202905200000000 ] - [ 0.0669550000000000, 0.0929087900000000, 0.1139803000000000 ] - [ -0.0283521900000000, 0.0499690100000000, 0.0541480200000000 ] - [ 0.0128116300000000, 0.0758273100000000, -0.0330261900000000 ] - [ 0.0893096300000000, -0.0668209200000000, 0.1224970500000000 ] - [ 0.0083630400000000, -0.0770557500000000, -0.0417579500000000 ] - 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# 55 - [ 0.1339045900000000, -0.1067944000000000, -0.0430132300000000 ] - [ -0.0244072800000000, -0.0743868800000000, -0.0227590900000000 ] - [ -0.0658118100000000, -0.0601294200000000, -0.0460832900000000 ] - [ -0.0455194800000000, -0.0156414200000000, 0.0100524000000000 ] - [ -0.0015097300000000, 0.0978193000000000, 0.0517119900000000 ] - [ -0.1309910100000000, 0.1094395500000000, 0.0413928300000000 ] - [ -0.0048377000000000, -0.0869175400000000, -0.0302527500000000 ] - [ -0.0116996000000000, -0.0361281300000000, 0.0285714300000000 ] - [ -0.1369919700000000, -0.0409694300000000, 0.0464075000000000 ] - [ -0.1557873900000000, 0.1162797800000000, -0.1417759500000000 ] - [ -0.1616529700000000, 0.0125468900000000, -0.0416042100000000 ] - [ -0.0868586100000000, -0.1081392400000000, 0.0939466900000000 ] - [ 0.0915815600000000, -0.1910169600000000, -0.0331006700000000 ] - [ -0.0434269900000000, 0.1891650500000000, -0.0454821300000000 ] - [ 0.3887126700000000, 0.1194081700000000, -0.3744811600000000 ] - 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[ 0.1190038000000000, 0.0609930000000000, -0.2322148500000000 ] - [ -0.1015946700000000, -0.0371436100000000, -0.0586671000000000 ] - [ 1.2439715899999999, 0.0082949500000000, 0.2241551000000000 ] - [ 0.4980050800000000, 0.0345973600000000, -0.6506433600000000 ] - [ 0.9425318100000001, 0.0132746300000000, -0.3320911800000000 ] - [ 1.7793343799999999, 0.1754761000000000, 0.1954945500000000 ] - [ -0.5933277800000000, -0.5696111400000000, 0.2567862400000000 ] - [ -0.7661196900000000, 0.4717530800000000, 0.3550224300000000 ] - # 56 - [ 0.0233496100000000, 0.1526227500000000, -0.0144758700000000 ] - [ -0.0022948700000000, 0.0004125100000000, -0.0285609100000000 ] - [ -0.1432825600000000, -0.0293299300000000, -0.0117642500000000 ] - [ -0.0751198300000000, -0.1984343900000000, 0.0119180100000000 ] - [ 0.0197447200000000, 0.0998464700000000, 0.0039000000000000 ] - [ 0.0510556400000000, -0.0480929600000000, -0.0438270800000000 ] - [ 0.0776878700000000, -0.0283272400000000, 0.0178366800000000 ] - 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# 95 - [ 0.0091492200000000, 0.0911260400000000, 0.1619340300000000 ] - [ -0.0151644000000000, 0.0620948600000000, -0.0925808400000000 ] - [ -0.1009580900000000, 0.0097422100000000, -0.0673490400000000 ] - [ -0.0701779700000000, 0.0463250400000000, -0.1061062400000000 ] - [ 0.0847879900000000, -0.0322512400000000, 0.0175044900000000 ] - [ -0.0654101500000000, -0.0227917600000000, -0.0618668500000000 ] - [ 0.0357550700000000, 0.1356912200000000, -0.1132816200000000 ] - [ 0.1143692100000000, -0.0146160200000000, -0.0469905000000000 ] - [ 0.0287357200000000, 0.1243438100000000, 0.1661713600000000 ] - [ 0.1283034900000000, 0.0463482700000000, 0.1108678600000000 ] - [ -0.0755997000000000, -0.0669537200000000, 0.1308109100000000 ] - [ -0.0815856900000000, -0.0034972400000000, -0.0445145900000000 ] - [ 0.0004461100000000, -0.0671134500000000, 0.0034774400000000 ] - [ -0.0798619600000000, -0.1578272500000000, -0.0663166900000000 ] - [ 0.0211078800000000, 0.2220602900000000, -0.0027826300000000 ] - [ 0.1815247400000000, 0.3318014800000000, -0.1937631600000000 ] - [ 0.1344102200000000, -0.0641713500000000, 0.0990425800000000 ] - [ 0.3166412800000000, -0.1800436900000000, 0.3167033800000000 ] - [ 0.2270218000000000, -0.1486400000000000, -0.4895601700000000 ] - [ -0.1314291100000000, 0.1705230900000000, 0.1239094400000000 ] - [ -0.2679034100000000, -0.0992548300000000, -0.5561138700000000 ] - [ 0.3437616800000000, 0.2644472300000000, 0.3329847700000000 ] - [ 0.1089191300000000, 0.0377380200000000, -0.2043857900000000 ] - [ 0.0178532600000000, -0.0396481300000000, -0.1588462100000000 ] - [ 0.0250018800000000, -0.3253968200000000, -0.2349984800000000 ] - [ 0.0302085400000000, -0.0984536200000000, -0.0580227600000000 ] - [ -0.0344160000000000, 0.0092548200000000, 0.0013042800000000 ] - [ 0.1169948300000000, 0.1011125900000000, -0.0060337400000000 ] - [ 0.1021709000000000, 0.3592971500000000, -0.1762580000000000 ] - [ 0.2176685300000000, 0.0488144800000000, 0.1312915900000000 ] - [ -0.0255816600000000, 0.0341578400000000, -0.2738757600000000 ] - 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