# Fileset [phonopy_training_dataset.yaml.xz](https://mdr.nims.go.jp/filesets/181ccb37-9eca-4c71-88ec-eaefda02aef1/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 Be3Al2(SiO3)6 / P6/mcc (192) / materials id 6030](https://mdr.nims.go.jp/datasets/1fecd695-0fe3-4074-bdad-2404bc8db3b4) ## Fulltext phonopy: version: "2.24.2" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_group: type: "P6/mcc" number: 192 Hall_symbol: "-P 6 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: O # 36 coordinates: [ 0.145373119999992, 0.499552499999984, 0.145838220000004 ] mass: 15.999400 reduced_to: 36 - symbol: O # 37 coordinates: [ 0.500447500000016, 0.645820620000008, 0.145838220000004 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.499552499999984, 0.354179379999992, 0.145838220000004 ] mass: 15.999400 reduced_to: 38 - symbol: O # 39 coordinates: [ 0.854626880000008, 0.500447500000016, 0.145838220000004 ] mass: 15.999400 reduced_to: 39 - symbol: O # 40 coordinates: [ 0.500447500000016, 0.854626880000008, 0.354161779999996 ] mass: 15.999400 reduced_to: 40 - symbol: O # 41 coordinates: [ 0.145373119999992, 0.645820620000008, 0.354161779999996 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.354179379999992, 0.854626880000008, 0.145838220000004 ] mass: 15.999400 reduced_to: 42 - symbol: Al # 43 coordinates: [ 0.333333333333333, 0.666666666666667, 0.750000000000000 ] mass: 26.981539 reduced_to: 43 - symbol: Al # 44 coordinates: [ 0.666666666666667, 0.333333333333333, 0.750000000000000 ] mass: 26.981539 reduced_to: 44 - symbol: Al # 45 coordinates: [ 0.666666666666667, 0.333333333333333, 0.250000000000000 ] mass: 26.981539 reduced_to: 45 - symbol: Al # 46 coordinates: [ 0.333333333333333, 0.666666666666667, 0.250000000000000 ] mass: 26.981539 reduced_to: 46 - symbol: Si # 47 coordinates: [ 0.727224080000010, 0.115873819999996, 0.000000000000000 ] mass: 28.085500 reduced_to: 47 - symbol: Si # 48 coordinates: [ 0.884126180000004, 0.272775919999990, 0.500000000000000 ] mass: 28.085500 reduced_to: 48 - symbol: Si # 49 coordinates: [ 0.388649739999986, 0.115873819999996, 0.500000000000000 ] mass: 28.085500 reduced_to: 49 - symbol: Si # 50 coordinates: [ 0.115873819999996, 0.388649739999986, 0.000000000000000 ] mass: 28.085500 reduced_to: 50 - symbol: Si # 51 coordinates: [ 0.611350260000014, 0.727224080000010, 0.000000000000000 ] mass: 28.085500 reduced_to: 51 - symbol: Si # 52 coordinates: [ 0.388649739999986, 0.272775919999990, 0.000000000000000 ] mass: 28.085500 reduced_to: 52 - symbol: Si # 53 coordinates: [ 0.884126180000004, 0.611350260000014, 0.000000000000000 ] mass: 28.085500 reduced_to: 53 - symbol: Si # 54 coordinates: [ 0.272775919999990, 0.884126180000004, 0.000000000000000 ] mass: 28.085500 reduced_to: 54 - symbol: Si # 55 coordinates: [ 0.727224080000010, 0.611350260000014, 0.500000000000000 ] mass: 28.085500 reduced_to: 55 - symbol: Si # 56 coordinates: [ 0.272775919999990, 0.388649739999986, 0.500000000000000 ] mass: 28.085500 reduced_to: 56 - symbol: Si # 57 coordinates: [ 0.611350260000014, 0.884126180000004, 0.500000000000000 ] mass: 28.085500 reduced_to: 57 - symbol: Si # 58 coordinates: [ 0.115873819999996, 0.727224080000010, 0.500000000000000 ] mass: 28.085500 reduced_to: 58nac: born_effective_charge: - # 1 (Be) - [ 1.254987348562237, 0.000000000000006, 0.000000000000000 ] - [ -0.000000000000000, 2.209768459023969, 0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, 2.134677317931036 ] - # 2 (Be) - [ 1.971073181408534, -0.413432348356693, 0.000000000000000 ] - [ -0.413432348356687, 1.493682626177673, 0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, 2.134677317931036 ] - # 3 (Be) - [ 1.971073181408540, 0.413432348356687, 0.000000000000000 ] - [ 0.413432348356687, 1.493682626177667, 0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, 2.134677317931036 ] - # 4 (Be) - [ 1.254987348562237, 0.000000000000006, 0.000000000000000 ] - [ -0.000000000000000, 2.209768459023969, 0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, 2.134677317931036 ] - # 5 (Be) - [ 1.971073181408534, -0.413432348356693, 0.000000000000000 ] - [ -0.413432348356687, 1.493682626177673, 0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, 2.134677317931036 ] - # 6 (Be) - [ 1.971073181408540, 0.413432348356687, 0.000000000000000 ] - [ 0.413432348356687, 1.493682626177667, 0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, 2.134677317931036 ] - # 7 (O) - [ -1.161154877657185, -0.509287246108719, 0.000000000000000 ] - [ -0.487385236108703, -3.121255631423275, 0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, -1.035604312068965 ] - # 8 (O) - [ -3.062802287408342, -0.610531407814872, 0.000000000000000 ] - [ -0.588629397814878, -1.219608221672117, 0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, -1.035604312068965 ] - # 9 (O) - [ -3.062802287408342, -0.610531407814872, 0.000000000000000 ] - [ -0.588629397814878, -1.219608221672117, 0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, -1.035604312068965 ] - # 10 (O) - [ -2.199658598555161, 1.086965638923590, 0.000000000000000 ] - [ 1.108867648923581, -2.082751910525297, 0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, -1.035604312068965 ] - # 11 (O) - [ -2.199658598555174, -1.086965638923589, 0.000000000000000 ] - [ -1.108867648923581, -2.082751910525284, 0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, -1.035604312068965 ] - # 12 (O) - [ -1.161154877657185, -0.509287246108719, 0.000000000000000 ] - [ -0.487385236108703, -3.121255631423275, 0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, -1.035604312068965 ] - # 13 (O) - [ -2.199658598555161, 1.086965638923590, 0.000000000000000 ] - [ 1.108867648923581, -2.082751910525297, 0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, -1.035604312068965 ] - # 14 (O) - [ -3.062802287408335, 0.610531407814894, 0.000000000000000 ] - [ 0.588629397814878, -1.219608221672124, 0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, -1.035604312068965 ] - # 15 (O) - [ -1.161154877657179, 0.509287246108694, 0.000000000000000 ] - [ 0.487385236108703, -3.121255631423281, 0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, -1.035604312068965 ] - # 16 (O) - [ -1.161154877657179, 0.509287246108694, 0.000000000000000 ] - [ 0.487385236108703, -3.121255631423281, 0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, -1.035604312068965 ] - # 17 (O) - [ -3.062802287408335, 0.610531407814894, 0.000000000000000 ] - [ 0.588629397814878, -1.219608221672124, 0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, -1.035604312068965 ] - # 18 (O) - [ -2.199658598555174, -1.086965638923589, 0.000000000000000 ] - [ -1.108867648923581, -2.082751910525284, 0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, -1.035604312068965 ] - # 19 (O) - [ -1.673772047914988, -0.164381941141995, -0.336890486812945 ] - [ -0.221079951141995, -1.533852087832137, 0.412406366542089 ] - [ -0.364851338884821, 0.453757919487093, -2.048802102068966 ] - # 20 (O) - [ -1.401922182398472, 0.064127358106870, 0.525599633514361 ] - [ 0.007429348106872, -1.805701953348654, 0.085552536602273 ] - [ 0.575391554886603, 0.089091568335473, -2.048802102068966 ] - # 21 (O) - [ -1.735741973307228, 0.185301598035126, -0.188709146701417 ] - [ 0.128603588035123, -1.471882162439897, -0.497958903144362 ] - [ -0.210540216001782, -0.542849487822566, -2.048802102068966 ] - # 22 (O) - [ -1.735741973307228, 0.185301598035126, 0.188709146701417 ] - [ 0.128603588035123, -1.471882162439897, 0.497958903144362 ] - [ 0.210540216001782, 0.542849487822566, -2.048802102068966 ] - # 23 (O) - [ -1.401922182398472, -0.064127358106875, 0.525599633514360 ] - [ -0.007429348106872, -1.805701953348654, -0.085552536602273 ] - [ 0.575391554886603, -0.089091568335480, -2.048802102068966 ] - # 24 (O) - [ -1.735741973307230, -0.185301598035122, 0.188709146701411 ] - [ -0.128603588035123, -1.471882162439896, -0.497958903144362 ] - [ 0.210540216001782, -0.542849487822568, -2.048802102068966 ] - # 25 (O) - [ -1.673772047914986, 0.164381941141997, 0.336890486812950 ] - [ 0.221079951141995, -1.533852087832140, 0.412406366542089 ] - [ 0.364851338884821, 0.453757919487088, -2.048802102068966 ] - # 26 (O) - [ -1.673772047914986, 0.164381941141997, -0.336890486812950 ] - [ 0.221079951141995, -1.533852087832140, -0.412406366542089 ] - [ -0.364851338884821, -0.453757919487088, -2.048802102068966 ] - # 27 (O) - [ -1.735741973307230, -0.185301598035122, -0.188709146701411 ] - [ -0.128603588035123, -1.471882162439896, 0.497958903144362 ] - [ -0.210540216001782, 0.542849487822568, -2.048802102068966 ] - # 28 (O) - [ -1.401922182398472, 0.064127358106870, -0.525599633514361 ] - [ 0.007429348106872, -1.805701953348654, -0.085552536602273 ] - [ -0.575391554886603, -0.089091568335473, -2.048802102068966 ] - # 29 (O) - [ -1.673772047914988, -0.164381941141995, 0.336890486812945 ] - [ -0.221079951141995, -1.533852087832137, -0.412406366542089 ] - [ 0.364851338884821, -0.453757919487093, -2.048802102068966 ] - # 30 (O) - [ -1.401922182398472, -0.064127358106875, -0.525599633514360 ] - [ -0.007429348106872, -1.805701953348654, 0.085552536602273 ] - [ -0.575391554886603, 0.089091568335480, -2.048802102068966 ] - # 31 (O) - [ -1.735741973307228, 0.185301598035126, 0.188709146701417 ] - [ 0.128603588035123, -1.471882162439897, 0.497958903144362 ] - [ 0.210540216001782, 0.542849487822566, -2.048802102068966 ] - # 32 (O) - [ -1.735741973307228, 0.185301598035126, -0.188709146701417 ] - [ 0.128603588035123, -1.471882162439897, -0.497958903144362 ] - [ -0.210540216001782, -0.542849487822566, -2.048802102068966 ] - # 33 (O) - [ -1.401922182398472, 0.064127358106870, 0.525599633514361 ] - [ 0.007429348106872, -1.805701953348654, 0.085552536602273 ] - [ 0.575391554886603, 0.089091568335473, -2.048802102068966 ] - # 34 (O) - [ -1.673772047914988, -0.164381941141995, -0.336890486812945 ] - [ -0.221079951141995, -1.533852087832137, 0.412406366542089 ] - [ -0.364851338884821, 0.453757919487093, -2.048802102068966 ] - # 35 (O) - [ -1.401922182398472, -0.064127358106875, 0.525599633514360 ] - [ -0.007429348106872, -1.805701953348654, -0.085552536602273 ] - [ 0.575391554886603, -0.089091568335480, -2.048802102068966 ] - # 36 (O) - [ -1.735741973307230, -0.185301598035122, 0.188709146701411 ] - [ -0.128603588035123, -1.471882162439896, -0.497958903144362 ] - [ 0.210540216001782, -0.542849487822568, -2.048802102068966 ] - # 37 (O) - [ -1.673772047914986, 0.164381941141997, 0.336890486812950 ] - [ 0.221079951141995, -1.533852087832140, 0.412406366542089 ] - [ 0.364851338884821, 0.453757919487088, -2.048802102068966 ] - # 38 (O) - [ -1.673772047914986, 0.164381941141997, -0.336890486812950 ] - [ 0.221079951141995, -1.533852087832140, -0.412406366542089 ] - [ -0.364851338884821, -0.453757919487088, -2.048802102068966 ] - # 39 (O) - [ -1.735741973307230, -0.185301598035122, -0.188709146701411 ] - [ -0.128603588035123, -1.471882162439896, 0.497958903144362 ] - [ -0.210540216001782, 0.542849487822568, -2.048802102068966 ] - # 40 (O) - [ -1.401922182398472, 0.064127358106870, -0.525599633514361 ] - [ 0.007429348106872, -1.805701953348654, -0.085552536602273 ] - [ -0.575391554886603, -0.089091568335473, -2.048802102068966 ] - # 41 (O) - [ -1.673772047914988, -0.164381941141995, 0.336890486812945 ] - [ -0.221079951141995, -1.533852087832137, -0.412406366542089 ] - [ 0.364851338884821, -0.453757919487093, -2.048802102068966 ] - # 42 (O) - [ -1.401922182398472, -0.064127358106875, -0.525599633514360 ] - [ -0.007429348106872, -1.805701953348654, 0.085552536602273 ] - [ -0.575391554886603, 0.089091568335480, -2.048802102068966 ] - # 43 (Al) - [ 3.020534418793103, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 3.020534418793104, 0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, 2.991107727931036 ] - # 44 (Al) - [ 3.020534418793103, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 3.020534418793104, 0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, 2.991107727931036 ] - # 45 (Al) - [ 3.020534418793103, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 3.020534418793104, 0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, 2.991107727931036 ] - # 46 (Al) - [ 3.020534418793103, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 3.020534418793104, 0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, 2.991107727931036 ] - # 47 (Si) - [ 3.097242454951709, 0.310245077031670, 0.000000000000000 ] - [ 0.310437867031663, 3.854348809301165, 0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, 3.068833947931034 ] - # 48 (Si) - [ 3.396308622086527, 0.483103799132463, 0.000000000000000 ] - [ 0.482911009132458, 3.555282642166347, 0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, 3.068833947931034 ] - # 49 (Si) - [ 3.097242454951704, -0.310245077031660, 0.000000000000000 ] - [ -0.310437867031663, 3.854348809301169, 0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, 3.068833947931034 ] - # 50 (Si) - [ 3.933835819341082, 0.172569537100791, 0.000000000000000 ] - [ 0.172762327100796, 3.017755444911790, 0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, 3.068833947931034 ] - # 51 (Si) - [ 3.396308622086520, -0.483103799132461, 0.000000000000000 ] - [ -0.482911009132458, 3.555282642166353, 0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, 3.068833947931034 ] - # 52 (Si) - [ 3.396308622086520, -0.483103799132461, 0.000000000000000 ] - [ -0.482911009132458, 3.555282642166353, 0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, 3.068833947931034 ] - # 53 (Si) - [ 3.933835819341082, 0.172569537100791, 0.000000000000000 ] - [ 0.172762327100796, 3.017755444911790, 0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, 3.068833947931034 ] - # 54 (Si) - [ 3.097242454951709, 0.310245077031670, 0.000000000000000 ] - [ 0.310437867031663, 3.854348809301165, 0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, 3.068833947931034 ] - # 55 (Si) - [ 3.933835819341080, -0.172569537100802, 0.000000000000000 ] - [ -0.172762327100795, 3.017755444911794, 0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, 3.068833947931034 ] - # 56 (Si) - [ 3.933835819341080, -0.172569537100802, 0.000000000000000 ] - [ -0.172762327100795, 3.017755444911794, 0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, 3.068833947931034 ] - # 57 (Si) - [ 3.097242454951704, -0.310245077031660, 0.000000000000000 ] - [ -0.310437867031663, 3.854348809301169, 0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, 3.068833947931034 ] - # 58 (Si) - [ 3.396308622086527, 0.483103799132463, 0.000000000000000 ] - [ 0.482911009132458, 3.555282642166347, 0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, 3.068833947931034 ] dielectric_constant: - [ 2.543351940000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 2.543351940000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.539579250000001 ] unit_conversion_factor: 14.399652dataset: displacements: - # 1 - [ 0.0126862742873701, 0.0136814424202361, 0.0234920535076731 ] - [ 0.0119691781063426, -0.0176587152347589, 0.0210928554661606 ] - [ -0.0009014231509877, -0.0263835778512885, -0.0142511142044355 ] - [ -0.0221564425111886, 0.0085165832991809, 0.0183455679703984 ] - [ 0.0037965630823365, 0.0165508036384856, -0.0247317004607878 ] - [ -0.0170864334280691, -0.0201085667886855, 0.0142723275751763 ] - [ -0.0201865449146912, 0.0188363210184140, 0.0117344115701815 ] - [ 0.0138889331369272, -0.0162083785126137, 0.0210804649452949 ] - [ 0.0045617429495979, -0.0229482872070153, 0.0187767573219162 ] - [ 0.0286826299167761, -0.0075259249746301, -0.0045461186009058 ] - [ -0.0152189471864036, 0.0188377537521958, -0.0177065716644723 ] - [ -0.0226415588881167, -0.0100165543557030, -0.0169419139991676 ] - [ 0.0153222987106600, 0.0232783751523899, 0.0111060529661038 ] - [ -0.0049993413326962, -0.0084729732054790, -0.0283410534613382 ] - [ -0.0251542346799118, -0.0150252338095915, -0.0064425791912114 ] - [ 0.0234454674055891, 0.0186969820269762, 0.0008561081803070 ] - [ -0.0075550060872616, -0.0286472413206754, 0.0047177799584581 ] - [ 0.0258966774291442, 0.0118066358713483, -0.0094850117307383 ] - [ -0.0147681427241824, -0.0193856979589032, 0.0174956187408264 ] - [ -0.0204198439987782, -0.0206785639056657, 0.0074449288690265 ] - [ -0.0213395236294561, -0.0147972534412232, 0.0150221843239955 ] - [ -0.0176035745678455, -0.0190576877096028, 0.0150638209494656 ] - [ 0.0166668432071243, -0.0205576498244150, -0.0141279641564475 ] - 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# 109 - [ -0.2068015300000000, 0.5163693400000000, 0.1848965400000000 ] - [ 0.3052199300000000, 0.0631735000000000, -0.1932592800000000 ] - [ 0.0772274200000000, 0.0361239200000000, -0.2471146300000000 ] - [ 0.3498151500000000, 0.4650256900000000, -0.0597023600000000 ] - [ 0.1271189900000000, 0.2291084500000000, 0.1329519000000000 ] - [ 0.1929573900000000, -0.0476168600000000, 0.1153326100000000 ] - [ 0.1871804600000000, 0.9195684000000000, -0.1882683200000000 ] - [ 1.2660673400000000, 0.4191025400000000, -0.0795370900000000 ] - [ 0.8937678900000000, 0.1808341600000000, 0.0475238500000000 ] - [ 0.6523280899999999, -1.1742444800000000, 0.0713957900000000 ] - [ -0.5140651700000000, -0.5378432000000000, -0.0268446700000000 ] - [ -0.4905369700000000, -0.2975030600000000, 0.0515925500000000 ] - [ 0.1765573100000000, -0.1546723300000000, -0.0905690100000000 ] - [ -0.4982988900000000, 0.1204232100000000, -0.0866741900000000 ] - [ -0.1747771600000000, 1.5620349000000000, 0.1992474400000000 ] - 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[ -0.4509184700000000, 0.3441921800000000, 1.2828561300000001 ] - [ -0.3692655300000000, 1.3672983699999999, -1.0036090799999999 ] - [ -0.9911602900000001, 1.6014259600000000, -1.0293523700000000 ] - [ -1.2904566700000000, -0.4605885900000000, 1.1629111300000001 ] - [ -0.3598165000000000, -1.4492359500000001, 0.5336910900000000 ] - [ 0.8076807400000000, -0.9995449300000000, 0.5042730100000000 ] - [ -1.2735317600000000, 1.0355776600000000, 0.2388441300000000 ] - [ 0.6456825399999999, -0.7885369700000000, 0.8644225999999999 ] - # 130 - [ -0.3800605400000000, -0.0836582400000000, -0.0022769500000000 ] - [ 0.0612176000000000, 0.1345941300000000, -0.5415871300000000 ] - [ 0.0605448300000000, 0.3673752900000000, -0.4346253300000000 ] - [ -0.0371594600000000, 0.1624510000000000, -0.4457926600000000 ] - [ -0.3556347700000000, 0.3296568600000000, -0.0362641600000000 ] - [ 0.5623242600000000, 0.3813697000000000, 0.2257696000000000 ] - [ -0.3943760200000000, -1.9438914899999999, -0.0180409300000000 ] - 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