mp-23887-20180417.tar.lzma
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
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.
The contents of this web page are licensed under a Creative Commons 4.0 Attribution International License.