# Fileset [phonopy_training_dataset.yaml.xz](https://mdr.nims.go.jp/filesets/a6d27566-974e-45dc-be5f-43dc23abcb24/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 Al2H12(SeO5)3 / P-62c (190) / materials id 707424](https://mdr.nims.go.jp/datasets/538a093e-6cde-4ebe-8f37-556c65b0fe9b) ## Fulltext phonopy: version: "2.24.2" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_group: type: "P-62c" number: 190 Hall_symbol: "P -6c -2c"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, 1 ]primitive_cell: lattice: - 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symbol: Se # 33 coordinates: [ 0.613722083333335, 0.876532506666671, 0.750000000000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 34 coordinates: [ 0.123467493333329, 0.737189576666663, 0.750000000000000 ] mass: 78.960000 reduced_to: 34 - symbol: O # 35 coordinates: [ 0.312187136666665, 0.834060413333334, 0.428494219999994 ] mass: 15.999400 reduced_to: 35 - symbol: O # 36 coordinates: [ 0.521873276666668, 0.687812863333335, 0.428494219999994 ] mass: 15.999400 reduced_to: 36 - symbol: O # 37 coordinates: [ 0.165939586666666, 0.478126723333332, 0.428494219999994 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.312187136666665, 0.834060413333334, 0.071505780000006 ] mass: 15.999400 reduced_to: 38 - symbol: O # 39 coordinates: [ 0.521873276666668, 0.687812863333335, 0.071505780000006 ] mass: 15.999400 reduced_to: 39 - symbol: O # 40 coordinates: [ 0.165939586666666, 0.478126723333332, 0.071505780000006 ] mass: 15.999400 reduced_to: 40 - symbol: O # 41 coordinates: [ 0.687812863333335, 0.521873276666668, 0.928494219999994 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.478126723333332, 0.165939586666666, 0.928494219999994 ] mass: 15.999400 reduced_to: 42 - symbol: O # 43 coordinates: [ 0.834060413333334, 0.312187136666665, 0.928494219999994 ] mass: 15.999400 reduced_to: 43 - symbol: O # 44 coordinates: [ 0.687812863333335, 0.521873276666668, 0.571505780000006 ] mass: 15.999400 reduced_to: 44 - symbol: O # 45 coordinates: [ 0.478126723333332, 0.165939586666666, 0.571505780000006 ] mass: 15.999400 reduced_to: 45 - symbol: O # 46 coordinates: [ 0.834060413333334, 0.312187136666665, 0.571505780000006 ] mass: 15.999400 reduced_to: 46 - symbol: O # 47 coordinates: [ 0.870411206666660, 0.481060073333329, 0.127009520000002 ] mass: 15.999400 reduced_to: 47 - symbol: O # 48 coordinates: [ 0.610648866666669, 0.129588793333340, 0.127009520000002 ] mass: 15.999400 reduced_to: 48 - symbol: O # 49 coordinates: [ 0.518939926666671, 0.389351133333331, 0.127009520000002 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.870411206666660, 0.481060073333329, 0.372990479999998 ] mass: 15.999400 reduced_to: 50 - symbol: O # 51 coordinates: [ 0.610648866666669, 0.129588793333340, 0.372990479999998 ] mass: 15.999400 reduced_to: 51 - symbol: O # 52 coordinates: [ 0.518939926666671, 0.389351133333331, 0.372990479999998 ] mass: 15.999400 reduced_to: 52 - symbol: O # 53 coordinates: [ 0.129588793333340, 0.610648866666669, 0.627009520000002 ] mass: 15.999400 reduced_to: 53 - symbol: O # 54 coordinates: [ 0.389351133333331, 0.518939926666671, 0.627009520000002 ] mass: 15.999400 reduced_to: 54 - symbol: O # 55 coordinates: [ 0.481060073333329, 0.870411206666660, 0.627009520000002 ] mass: 15.999400 reduced_to: 55 - symbol: O # 56 coordinates: [ 0.129588793333340, 0.610648866666669, 0.872990479999998 ] mass: 15.999400 reduced_to: 56 - symbol: O # 57 coordinates: [ 0.389351133333331, 0.518939926666671, 0.872990479999998 ] mass: 15.999400 reduced_to: 57 - symbol: O # 58 coordinates: [ 0.481060073333329, 0.870411206666660, 0.872990479999998 ] mass: 15.999400 reduced_to: 58 - symbol: O # 59 coordinates: [ 0.672090616666663, 0.905202393333332, 0.250000000000000 ] mass: 15.999400 reduced_to: 59 - symbol: O # 60 coordinates: [ 0.233111776666669, 0.327909383333337, 0.250000000000000 ] mass: 15.999400 reduced_to: 60 - symbol: O # 61 coordinates: [ 0.094797606666668, 0.766888223333331, 0.250000000000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 62 coordinates: [ 0.327909383333337, 0.233111776666669, 0.750000000000000 ] mass: 15.999400 reduced_to: 62 - symbol: O # 63 coordinates: [ 0.766888223333331, 0.094797606666668, 0.750000000000000 ] mass: 15.999400 reduced_to: 63 - symbol: O # 64 coordinates: [ 0.905202393333332, 0.672090616666663, 0.750000000000000 ] mass: 15.999400 reduced_to: 64nac: born_effective_charge: - # 1 (Al) - [ 2.728111310312499, -0.032955800000000, 0.000000000000000 ] - [ 0.032955800000000, 2.728111310312500, 0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, 3.682265119687499 ] - # 2 (Al) - [ 2.728111310312499, -0.032955800000000, 0.000000000000000 ] - [ 0.032955800000000, 2.728111310312500, 0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, 3.682265119687499 ] - # 3 (Al) - [ 2.728111310312499, 0.032955800000000, 0.000000000000000 ] - [ -0.032955800000000, 2.728111310312500, 0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, 3.682265119687499 ] - # 4 (Al) - [ 2.728111310312499, 0.032955800000000, 0.000000000000000 ] - [ -0.032955800000000, 2.728111310312500, 0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, 3.682265119687499 ] - # 5 (H) - [ 0.276854833118959, -0.107846830556924, 0.106463590855587 ] - [ 0.143793539443082, 1.204912160839375, -0.984308510103228 ] - [ -0.096857081838063, -0.722099312011940, 0.935367239687500 ] - # 6 (H) - [ 0.957332447370342, -0.536667473208625, -0.905667970338396 ] - [ -0.285027103208632, 0.524434546587991, 0.399954080792568 ] - [ -0.576927807338577, 0.444930349414157, 0.935367239687500 ] - # 7 (H) - [ 0.988463210448197, 0.267053748765551, 0.799204379482809 ] - [ 0.518694118765552, 0.493303783510136, 0.584354429310660 ] - [ 0.673784889176640, 0.277168962597784, 0.935367239687500 ] - # 8 (H) - [ 0.276854833118959, -0.107846830556924, -0.106463590855587 ] - [ 0.143793539443082, 1.204912160839375, 0.984308510103228 ] - [ 0.096857081838063, 0.722099312011940, 0.935367239687500 ] - # 9 (H) - [ 0.957332447370342, -0.536667473208625, 0.905667970338396 ] - [ -0.285027103208632, 0.524434546587991, -0.399954080792568 ] - [ 0.576927807338577, -0.444930349414157, 0.935367239687500 ] - # 10 (H) - [ 0.988463210448197, 0.267053748765551, -0.799204379482809 ] - [ 0.518694118765552, 0.493303783510136, -0.584354429310660 ] - [ -0.673784889176640, -0.277168962597784, 0.935367239687500 ] - # 11 (H) - [ 0.988463210448204, -0.267053748765544, 0.799204379482816 ] - [ -0.518694118765552, 0.493303783510130, -0.584354429310660 ] - [ 0.673784889176640, -0.277168962597775, 0.935367239687500 ] - # 12 (H) - [ 0.276854833118960, 0.107846830556912, 0.106463590855574 ] - [ -0.143793539443082, 1.204912160839373, 0.984308510103228 ] - [ -0.096857081838063, 0.722099312011939, 0.935367239687500 ] - # 13 (H) - [ 0.957332447370338, 0.536667473208630, -0.905667970338390 ] - [ 0.285027103208632, 0.524434546587995, -0.399954080792568 ] - [ -0.576927807338577, -0.444930349414164, 0.935367239687500 ] - # 14 (H) - [ 0.988463210448204, -0.267053748765544, -0.799204379482816 ] - [ -0.518694118765552, 0.493303783510130, 0.584354429310660 ] - [ -0.673784889176640, 0.277168962597775, 0.935367239687500 ] - # 15 (H) - [ 0.276854833118960, 0.107846830556912, -0.106463590855574 ] - [ -0.143793539443082, 1.204912160839373, -0.984308510103228 ] - [ 0.096857081838063, -0.722099312011939, 0.935367239687500 ] - # 16 (H) - [ 0.957332447370338, 0.536667473208630, 0.905667970338390 ] - [ 0.285027103208632, 0.524434546587995, 0.399954080792568 ] - [ 0.576927807338577, 0.444930349414164, 0.935367239687500 ] - # 17 (H) - [ 0.628239940237211, -0.516988937760105, -0.100743631241616 ] - [ -0.507066061093441, 1.116996220387789, 0.221050310592116 ] - [ -0.241737681771361, 0.497769332884001, 0.455010829687500 ] - # 18 (H) - [ 1.438235972289952, 0.039414633945265, 0.241807000108020 ] - [ 0.049337510611924, 0.307000188335048, -0.023278611371328 ] - [ 0.551949728388061, -0.039533692976041, 0.455010829687500 ] - # 19 (H) - [ 0.551378328410337, 0.462689988814841, -0.141063368866404 ] - [ 0.472612865481517, 1.193857832214663, -0.197771699220789 ] - [ -0.310212046616700, -0.458235639907959, 0.455010829687500 ] - # 20 (H) - [ 0.628239940237211, -0.516988937760105, 0.100743631241616 ] - [ -0.507066061093441, 1.116996220387789, -0.221050310592116 ] - [ 0.241737681771361, -0.497769332884001, 0.455010829687500 ] - # 21 (H) - [ 1.438235972289952, 0.039414633945265, -0.241807000108020 ] - [ 0.049337510611924, 0.307000188335048, 0.023278611371328 ] - [ -0.551949728388061, 0.039533692976041, 0.455010829687500 ] - # 22 (H) - [ 0.551378328410337, 0.462689988814841, 0.141063368866404 ] - [ 0.472612865481517, 1.193857832214663, 0.197771699220789 ] - [ 0.310212046616700, 0.458235639907959, 0.455010829687500 ] - # 23 (H) - [ 0.551378328410343, -0.462689988814849, -0.141063368866406 ] - [ -0.472612865481516, 1.193857832214657, 0.197771699220788 ] - [ -0.310212046616700, 0.458235639907955, 0.455010829687500 ] - # 24 (H) - [ 0.628239940237204, 0.516988937760099, -0.100743631241613 ] - [ 0.507066061093441, 1.116996220387795, -0.221050310592116 ] - [ -0.241737681771361, -0.497769332884004, 0.455010829687500 ] - # 25 (H) - [ 1.438235972289953, -0.039414633945250, 0.241807000108019 ] - [ -0.049337510611924, 0.307000188335047, 0.023278611371328 ] - [ 0.551949728388061, 0.039533692976049, 0.455010829687500 ] - # 26 (H) - [ 0.551378328410343, -0.462689988814849, 0.141063368866406 ] - [ -0.472612865481516, 1.193857832214657, -0.197771699220788 ] - [ 0.310212046616700, -0.458235639907955, 0.455010829687500 ] - # 27 (H) - [ 0.628239940237204, 0.516988937760099, 0.100743631241613 ] - [ 0.507066061093441, 1.116996220387795, 0.221050310592116 ] - [ 0.241737681771361, 0.497769332884004, 0.455010829687500 ] - # 28 (H) - [ 1.438235972289953, -0.039414633945250, -0.241807000108019 ] - [ -0.049337510611924, 0.307000188335047, -0.023278611371328 ] - [ -0.551949728388061, -0.039533692976049, 0.455010829687500 ] - # 29 (Se) - [ 1.948477246063819, -0.518446596416504, 0.000000000000000 ] - [ -0.791612803083172, 2.822970144561181, 0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, 2.391352329687500 ] - # 30 (Se) - [ 3.171619280153494, 0.085431420444355, 0.000000000000000 ] - [ -0.187734786222323, 1.599828110471506, 0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, 2.391352329687500 ] - # 31 (Se) - [ 2.037074559720190, 0.842764485972147, 0.000000000000000 ] - [ 0.569598279305492, 2.734372830904810, 0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, 2.391352329687500 ] - # 32 (Se) - [ 2.037074559720197, -0.842764485972156, 0.000000000000000 ] - [ -0.569598279305492, 2.734372830904803, 0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, 2.391352329687500 ] - # 33 (Se) - [ 1.948477246063809, 0.518446596416492, 0.000000000000000 ] - [ 0.791612803083172, 2.822970144561191, 0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, 2.391352329687500 ] - # 34 (Se) - [ 3.171619280153491, -0.085431420444334, 0.000000000000000 ] - [ 0.187734786222323, 1.599828110471508, 0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, 2.391352329687500 ] - # 35 (O) - [ -1.295528520365894, -0.339024875603895, -0.453108496148690 ] - [ -0.483184958937234, -1.473727032342439, -0.109659713099428 ] - [ -0.364806919886634, 0.263133357492475, -1.431312220312500 ] - # 36 (O) - [ -1.073150102371294, 0.354794719446085, 0.131586150758526 ] - [ 0.210634636112751, -1.696105450337040, 0.447233324885046 ] - [ 0.410283632114896, 0.184365381351942, -1.431312220312500 ] - # 37 (O) - [ -1.785204706325311, 0.200470281157809, 0.321522345390165 ] - [ 0.056310197824482, -0.984050846383023, -0.337573611785618 ] - [ -0.045476712228262, -0.447498738844417, -1.431312220312500 ] - # 38 (O) - [ -1.295528520365894, -0.339024875603895, 0.453108496148690 ] - [ -0.483184958937234, -1.473727032342439, 0.109659713099428 ] - [ 0.364806919886634, -0.263133357492475, -1.431312220312500 ] - # 39 (O) - [ -1.073150102371294, 0.354794719446085, -0.131586150758526 ] - [ 0.210634636112751, -1.696105450337040, -0.447233324885046 ] - [ -0.410283632114896, -0.184365381351942, -1.431312220312500 ] - # 40 (O) - [ -1.785204706325311, 0.200470281157809, -0.321522345390165 ] - [ 0.056310197824482, -0.984050846383023, 0.337573611785618 ] - [ 0.045476712228262, 0.447498738844417, -1.431312220312500 ] - # 41 (O) - [ -1.785204706325310, -0.200470281157819, 0.321522345390160 ] - [ -0.056310197824482, -0.984050846383023, 0.337573611785618 ] - [ -0.045476712228262, 0.447498738844416, -1.431312220312500 ] - # 42 (O) - [ -1.295528520365901, 0.339024875603897, -0.453108496148692 ] - [ 0.483184958937234, -1.473727032342433, 0.109659713099428 ] - [ -0.364806919886634, -0.263133357492479, -1.431312220312500 ] - # 43 (O) - [ -1.073150102371291, -0.354794719446077, 0.131586150758531 ] - [ -0.210634636112751, -1.696105450337042, -0.447233324885046 ] - [ 0.410283632114895, -0.184365381351937, -1.431312220312500 ] - # 44 (O) - [ -1.785204706325310, -0.200470281157819, -0.321522345390160 ] - [ -0.056310197824482, -0.984050846383023, -0.337573611785618 ] - [ 0.045476712228262, -0.447498738844416, -1.431312220312500 ] - # 45 (O) - [ -1.295528520365901, 0.339024875603897, 0.453108496148692 ] - [ 0.483184958937234, -1.473727032342433, -0.109659713099428 ] - [ 0.364806919886634, 0.263133357492479, -1.431312220312500 ] - # 46 (O) - [ -1.073150102371291, -0.354794719446077, -0.131586150758531 ] - [ -0.210634636112751, -1.696105450337042, 0.447233324885046 ] - [ -0.410283632114895, 0.184365381351937, -1.431312220312500 ] - # 47 (O) - [ -1.437019230418561, -0.314456041086562, -0.078148151063038 ] - [ 0.031191572246770, -1.505179905623105, -0.599893655949326 ] - [ 0.404190590628955, -0.756950517270375, -1.810489850312500 ] - # 48 (O) - [ -1.365482623819588, -0.072493251323599, -0.480449070089717 ] - [ 0.273154362009734, -1.576716512222079, 0.367625112054042 ] - [ -0.857633672678399, 0.028435939179874, -1.810489850312500 ] - # 49 (O) - [ -1.610796849824355, -0.131522127589837, 0.558597221152755 ] - [ 0.214125485743499, -1.331402286217312, 0.232268543895284 ] - [ 0.453443082049445, 0.728514578090501, -1.810489850312500 ] - # 50 (O) - [ -1.437019230418561, -0.314456041086562, 0.078148151063038 ] - [ 0.031191572246770, -1.505179905623105, 0.599893655949326 ] - [ -0.404190590628955, 0.756950517270375, -1.810489850312500 ] - # 51 (O) - [ -1.365482623819588, -0.072493251323599, 0.480449070089717 ] - [ 0.273154362009734, -1.576716512222079, -0.367625112054042 ] - [ 0.857633672678399, -0.028435939179874, -1.810489850312500 ] - # 52 (O) - [ -1.610796849824355, -0.131522127589837, -0.558597221152755 ] - [ 0.214125485743499, -1.331402286217312, -0.232268543895284 ] - [ -0.453443082049445, -0.728514578090501, -1.810489850312500 ] - # 53 (O) - [ -1.610796849824351, 0.131522127589833, 0.558597221152758 ] - [ -0.214125485743499, -1.331402286217315, -0.232268543895284 ] - [ 0.453443082049445, -0.728514578090495, -1.810489850312500 ] - # 54 (O) - [ -1.437019230418561, 0.314456041086563, -0.078148151063046 ] - [ -0.031191572246770, -1.505179905623105, 0.599893655949326 ] - [ 0.404190590628955, 0.756950517270380, -1.810489850312500 ] - # 55 (O) - [ -1.365482623819584, 0.072493251323601, -0.480449070089712 ] - [ -0.273154362009734, -1.576716512222083, -0.367625112054042 ] - [ -0.857633672678399, -0.028435939179885, -1.810489850312500 ] - # 56 (O) - [ -1.610796849824351, 0.131522127589833, -0.558597221152758 ] - [ -0.214125485743499, -1.331402286217315, 0.232268543895284 ] - [ -0.453443082049445, 0.728514578090495, -1.810489850312500 ] - # 57 (O) - [ -1.437019230418561, 0.314456041086563, 0.078148151063046 ] - [ -0.031191572246770, -1.505179905623105, -0.599893655949326 ] - [ -0.404190590628955, -0.756950517270380, -1.810489850312500 ] - # 58 (O) - [ -1.365482623819584, 0.072493251323601, 0.480449070089712 ] - [ -0.273154362009734, -1.576716512222083, 0.367625112054042 ] - 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# 28 - [ 0.3912804800000000, -0.5459731100000000, -0.2840137600000000 ] - [ -0.2739330500000000, -0.7086950500000000, 0.0714174200000000 ] - [ 0.3962074100000000, 0.1617696900000000, 0.9870702099999999 ] - [ 0.2989550700000000, -0.0702700300000000, -0.3067269100000000 ] - [ -0.0574527000000000, 0.2662289700000000, -0.2183946300000000 ] - [ 0.6849343800000001, -0.3946420500000000, -0.6122200400000001 ] - [ 0.7084485700000001, 0.2015920300000000, 0.7032703500000000 ] - [ -0.1678948500000000, -0.2524978700000000, -0.2254684200000000 ] - [ -0.6803796700000000, 0.1933609700000000, -0.2406605200000000 ] - [ 0.4035055200000000, 0.2708401500000000, -0.6123887400000000 ] - [ 0.0672689500000000, 0.0379127700000000, 0.1479390700000000 ] - [ -0.0688727200000000, 0.4633857000000000, 0.5812529800000000 ] - [ -0.4915762000000000, -0.4591602100000000, 0.9105383300000000 ] - [ -0.5461500800000000, 0.3767122600000000, 0.4259202000000000 ] - [ 0.0166314200000000, -0.2945667000000000, 0.2149257800000000 ] - 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[ -0.1857685400000000, -0.4921421800000000, -0.4415070700000000 ] - [ -0.7020529200000001, -0.2743376000000000, -0.0619583200000000 ] - # 97 - [ -0.4202652500000000, -0.7601391100000000, 0.4321889200000000 ] - [ 0.2529452000000000, 0.7163056300000000, 0.0683998100000000 ] - [ -0.4143052900000000, 0.1108990200000000, -0.1153922100000000 ] - [ -0.1137459600000000, 0.3101301700000000, -0.3931903000000000 ] - [ -0.1017794600000000, -0.4936272200000000, 0.3897549000000000 ] - [ -0.6385350100000000, 0.4938417900000000, 0.7272537499999999 ] - [ -0.2030296000000000, -0.3788690900000000, 0.0006647600000000 ] - [ 0.0158515400000000, 0.4291262700000000, 0.4254612400000000 ] - [ 0.2797771400000000, -0.4451075700000000, 0.6572857800000000 ] - [ 0.0656205900000000, -0.1802837700000000, -0.2393688800000000 ] - [ -0.0777834700000000, -0.1374509500000000, -0.0932636400000000 ] - [ 0.1663247300000000, -0.8596775500000000, -0.9799358300000000 ] - [ 0.2285656600000000, 0.0263673200000000, 0.1716803800000000 ] - 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