R3 (146)¶

Date page updated: 2018-4-17
Space group type: R3 (146) / R 3
Number of formula units (Z): 3
Phonon raw data: mp-23887-20180417.tar.lzma
Link to Materials Project: https://www.materialsproject.org/materials/mp-23887/
Phonon band structure¶

Phonon DOS¶

Thermal properties at constant volume¶

Imaginary modes are excluded if they exist.
POSCAR.yaml¶

POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
lattice:
- [     8.6815874300000004,     0.0000000100000000,     0.0000000000000000 ] # a
- [    -4.3407937399999996,     7.5184752300000000,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,     9.0992197600000004 ] # c
points:
- symbol: H  # 1
  coordinates: [  0.3447399600000000,  0.2674144900000000,  0.4480229700000000 ]
  mass: 1.007940
- symbol: H  # 2
  coordinates: [  0.9226745200000001,  0.6552600400000000,  0.4480229700000000 ]
  mass: 1.007940
- symbol: H  # 3
  coordinates: [  0.7325855100000001,  0.0773254800000000,  0.4480229700000000 ]
  mass: 1.007940
- symbol: H  # 4
  coordinates: [  0.8172419900000000,  0.9749319400000001,  0.2447931700000000 ]
  mass: 1.007940
- symbol: H  # 5
  coordinates: [  0.1576899300000000,  0.1827580100000000,  0.2447931700000000 ]
  mass: 1.007940
- symbol: H  # 6
  coordinates: [  0.0250680600000000,  0.8423100700000000,  0.2447931700000000 ]
  mass: 1.007940
- symbol: H  # 7
  coordinates: [  0.6375429900000000,  0.7635144100000000,  0.4928620500000000 ]
  mass: 1.007940
- symbol: H  # 8
  coordinates: [  0.1259714200000000,  0.3624570100000000,  0.4928620500000000 ]
  mass: 1.007940
- symbol: H  # 9
  coordinates: [  0.2364855900000000,  0.8740285800000001,  0.4928620500000000 ]
  mass: 1.007940
- symbol: H  # 10
  coordinates: [  0.5190133700000000,  0.5488364000000000,  0.5007833500000000 ]
  mass: 1.007940
- symbol: H  # 11
  coordinates: [  0.0298230000000000,  0.4809866300000000,  0.5007833500000000 ]
  mass: 1.007940
- symbol: H  # 12
  coordinates: [  0.4511636000000000,  0.9701770000000000,  0.5007833500000000 ]
  mass: 1.007940
- symbol: H  # 13
  coordinates: [  0.0114066300000000,  0.6007478200000000,  0.7813563000000000 ]
  mass: 1.007940
- symbol: H  # 14
  coordinates: [  0.5893411900000000,  0.9885933700000000,  0.7813563000000000 ]
  mass: 1.007940
- symbol: H  # 15
  coordinates: [  0.3992521800000000,  0.4106588100000000,  0.7813563000000000 ]
  mass: 1.007940
- symbol: H  # 16
  coordinates: [  0.4839086600000000,  0.3082652700000000,  0.5781265000000000 ]
  mass: 1.007940
- symbol: H  # 17
  coordinates: [  0.8243566000000000,  0.5160913400000000,  0.5781265000000000 ]
  mass: 1.007940
- symbol: H  # 18
  coordinates: [  0.6917347300000000,  0.1756434000000000,  0.5781265000000000 ]
  mass: 1.007940
- symbol: H  # 19
  coordinates: [  0.3042096600000000,  0.0968477500000000,  0.8261953800000000 ]
  mass: 1.007940
- symbol: H  # 20
  coordinates: [  0.7926380900000000,  0.6957903400000000,  0.8261953800000000 ]
  mass: 1.007940
- symbol: H  # 21
  coordinates: [  0.9031522500000000,  0.2073619100000000,  0.8261953800000000 ]
  mass: 1.007940
- symbol: H  # 22
  coordinates: [  0.1856800400000000,  0.8821697300000000,  0.8341166800000001 ]
  mass: 1.007940
- symbol: H  # 23
  coordinates: [  0.6964896699999999,  0.8143199600000000,  0.8341166800000001 ]
  mass: 1.007940
- symbol: H  # 24
  coordinates: [  0.1178302700000000,  0.3035103300000000,  0.8341166800000001 ]
  mass: 1.007940
- symbol: H  # 25
  coordinates: [  0.6780733000000000,  0.9340811500000000,  0.1146896300000000 ]
  mass: 1.007940
- symbol: H  # 26
  coordinates: [  0.2560078600000000,  0.3219267000000000,  0.1146896300000000 ]
  mass: 1.007940
- symbol: H  # 27
  coordinates: [  0.0659188500000000,  0.7439921400000000,  0.1146896300000000 ]
  mass: 1.007940
- symbol: H  # 28
  coordinates: [  0.1505753300000000,  0.6415986000000000,  0.9114598300000000 ]
  mass: 1.007940
- symbol: H  # 29
  coordinates: [  0.4910232700000000,  0.8494246700000000,  0.9114598300000000 ]
  mass: 1.007940
- symbol: H  # 30
  coordinates: [  0.3584014000000000,  0.5089767300000000,  0.9114598300000000 ]
  mass: 1.007940
- symbol: H  # 31
  coordinates: [  0.9708763300000000,  0.4301810800000000,  0.1595287100000000 ]
  mass: 1.007940
- symbol: H  # 32
  coordinates: [  0.4593047500000000,  0.0291236700000000,  0.1595287100000000 ]
  mass: 1.007940
- symbol: H  # 33
  coordinates: [  0.5698189200000000,  0.5406952500000000,  0.1595287100000000 ]
  mass: 1.007940
- symbol: H  # 34
  coordinates: [  0.8523467000000000,  0.2155030600000000,  0.1674500200000000 ]
  mass: 1.007940
- symbol: H  # 35
  coordinates: [  0.3631563300000000,  0.1476533000000000,  0.1674500200000000 ]
  mass: 1.007940
- symbol: H  # 36
  coordinates: [  0.7844969400000000,  0.6368436700000000,  0.1674500200000000 ]
  mass: 1.007940
- symbol: O  # 37
  coordinates: [  0.4758888400000000,  0.3369666100000000,  0.4711550500000000 ]
  mass: 15.999400
- symbol: O  # 38
  coordinates: [  0.8610777900000000,  0.5241111600000000,  0.4711550500000000 ]
  mass: 15.999400
- symbol: O  # 39
  coordinates: [  0.6630333899999999,  0.1389222100000000,  0.4711550500000000 ]
  mass: 15.999400
- symbol: O  # 40
  coordinates: [  0.5320989200000000,  0.6623409800000000,  0.5404304100000000 ]
  mass: 15.999400
- symbol: O  # 41
  coordinates: [  0.1302420800000000,  0.4679010800000000,  0.5404304100000000 ]
  mass: 15.999400
- symbol: O  # 42
  coordinates: [  0.3376590200000000,  0.8697579200000000,  0.5404304100000000 ]
  mass: 15.999400
- symbol: O  # 43
  coordinates: [  0.8186347300000000,  0.9482807300000000,  0.4204563900000000 ]
  mass: 15.999400
- symbol: O  # 44
  coordinates: [  0.1296460000000000,  0.1813652700000000,  0.4204563900000000 ]
  mass: 15.999400
- symbol: O  # 45
  coordinates: [  0.0517192700000000,  0.8703540000000000,  0.4204563900000000 ]
  mass: 15.999400
- symbol: O  # 46
  coordinates: [  0.1425555100000000,  0.6702999400000000,  0.8044883800000000 ]
  mass: 15.999400
- symbol: O  # 47
  coordinates: [  0.5277444500000000,  0.8574444900000000,  0.8044883800000000 ]
  mass: 15.999400
- symbol: O  # 48
  coordinates: [  0.3297000600000000,  0.4722555500000000,  0.8044883800000000 ]
  mass: 15.999400
- symbol: O  # 49
  coordinates: [  0.1987655900000000,  0.9956743100000000,  0.8737637400000000 ]
  mass: 15.999400
- symbol: O  # 50
  coordinates: [  0.7969087400000000,  0.8012344100000000,  0.8737637400000000 ]
  mass: 15.999400
- symbol: O  # 51
  coordinates: [  0.0043256900000000,  0.2030912600000000,  0.8737637400000000 ]
  mass: 15.999400
- symbol: O  # 52
  coordinates: [  0.4853014000000000,  0.2816140700000000,  0.7537897300000000 ]
  mass: 15.999400
- symbol: O  # 53
  coordinates: [  0.7963126699999999,  0.5146986000000000,  0.7537897300000000 ]
  mass: 15.999400
- symbol: O  # 54
  coordinates: [  0.7183859300000000,  0.2036873300000000,  0.7537897300000000 ]
  mass: 15.999400
- symbol: O  # 55
  coordinates: [  0.8092221700000000,  0.0036332700000000,  0.1378217200000000 ]
  mass: 15.999400
- symbol: O  # 56
  coordinates: [  0.1944111200000000,  0.1907778300000000,  0.1378217200000000 ]
  mass: 15.999400
- symbol: O  # 57
  coordinates: [  0.9963667300000000,  0.8055888800000000,  0.1378217200000000 ]
  mass: 15.999400
- symbol: O  # 58
  coordinates: [  0.8654322500000000,  0.3290076400000000,  0.2070970800000000 ]
  mass: 15.999400
- symbol: O  # 59
  coordinates: [  0.4635754100000000,  0.1345677500000000,  0.2070970800000000 ]
  mass: 15.999400
- symbol: O  # 60
  coordinates: [  0.6709923600000000,  0.5364245900000000,  0.2070970800000000 ]
  mass: 15.999400
- symbol: O  # 61
  coordinates: [  0.1519680700000000,  0.6149474000000000,  0.0871230600000000 ]
  mass: 15.999400
- symbol: O  # 62
  coordinates: [  0.4629793300000000,  0.8480319300000000,  0.0871230600000000 ]
  mass: 15.999400
- symbol: O  # 63
  coordinates: [  0.3850526000000000,  0.5370206700000000,  0.0871230600000000 ]
  mass: 15.999400
- symbol: Mg # 64
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.9920876300000000 ]
  mass: 24.305000
- symbol: Mg # 65
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.3254209600000000 ]
  mass: 24.305000
- symbol: Mg # 66
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.6587543000000000 ]
  mass: 24.305000
- symbol: S  # 67
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.4928221900000000 ]
  mass: 32.065000
- symbol: S  # 68
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.8261555300000000 ]
  mass: 32.065000
- symbol: S  # 69
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.1594888600000000 ]
  mass: 32.065000
poscar_order:
- 1
- 2
- 3
- 4
- 5
- 6
- 7
- 8
- 9
- 10
- 11
- 12
- 13
- 14
- 15
- 16
- 17
- 18
- 19
- 20
- 21
- 22
- 23
- 24
- 25
- 26
- 27
- 28
- 29
- 30
- 31
- 32
- 33
- 34
- 35
- 36
- 37
- 38
- 39
- 40
- 41
- 42
- 43
- 44
- 45
- 46
- 47
- 48
- 49
- 50
- 51
- 52
- 53
- 54
- 55
- 56
- 57
- 58
- 59
- 60
- 61
- 62
- 63
- 64
- 65
- 66
- 67
- 68
- 69
Citation¶

The initial crystal structure used to perform phonon calculation is obtained from the Materials Project. The phonon band structure paths are determined using SeeK-path. More details about how to obtain the crystal structure, how to determine the band structure paths, and those citations are found at References and citations.
License¶

The contents of this web page are licensed under a Creative Commons 4.0 Attribution International License.