mp-14439-20180417.tar.lzma
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
lattice:
- [ 6.8808754499999996, 0.0000000000000000, 0.0000000000000000 ] # a
- [ 0.0000000000000000, 20.7916181199999990, 0.0000000000000000 ] # b
- [ 0.0000000000000000, 0.0000000000000000, 11.8839508899999995 ] # c
points:
- symbol: O # 1
coordinates: [ 0.8075369700000000, 0.4540498900000000, 0.8664267100000000 ]
mass: 15.999400
- symbol: O # 2
coordinates: [ 0.3075369700000000, 0.0459501100000000, 0.1335732900000000 ]
mass: 15.999400
- symbol: O # 3
coordinates: [ 0.6924630300000000, 0.5459501100000000, 0.3664267100000000 ]
mass: 15.999400
- symbol: O # 4
coordinates: [ 0.1924630300000000, 0.9540498900000000, 0.6335732900000000 ]
mass: 15.999400
- symbol: O # 5
coordinates: [ 0.1924630300000000, 0.5459501100000000, 0.1335732900000000 ]
mass: 15.999400
- symbol: O # 6
coordinates: [ 0.6924630300000000, 0.9540498900000000, 0.8664267100000000 ]
mass: 15.999400
- symbol: O # 7
coordinates: [ 0.3075369700000000, 0.4540498900000000, 0.6335732900000000 ]
mass: 15.999400
- symbol: O # 8
coordinates: [ 0.8075369700000000, 0.0459501100000000, 0.3664267100000000 ]
mass: 15.999400
- symbol: O # 9
coordinates: [ 0.8603246700000000, 0.3797950100000000, 0.5495422000000000 ]
mass: 15.999400
- symbol: O # 10
coordinates: [ 0.3603246700000000, 0.1202049900000000, 0.4504578000000000 ]
mass: 15.999400
- symbol: O # 11
coordinates: [ 0.6396753300000000, 0.6202049900000000, 0.0495422000000000 ]
mass: 15.999400
- symbol: O # 12
coordinates: [ 0.1396753300000000, 0.8797950100000000, 0.9504578000000000 ]
mass: 15.999400
- symbol: O # 13
coordinates: [ 0.1396753300000000, 0.6202049900000000, 0.4504578000000000 ]
mass: 15.999400
- symbol: O # 14
coordinates: [ 0.6396753300000000, 0.8797950100000000, 0.5495422000000000 ]
mass: 15.999400
- symbol: O # 15
coordinates: [ 0.3603246700000000, 0.3797950100000000, 0.9504578000000000 ]
mass: 15.999400
- symbol: O # 16
coordinates: [ 0.8603246700000000, 0.1202049900000000, 0.0495422000000000 ]
mass: 15.999400
- symbol: O # 17
coordinates: [ 0.7586460400000000, 0.1246478900000000, 0.6399982400000001 ]
mass: 15.999400
- symbol: O # 18
coordinates: [ 0.2586460400000000, 0.3753521100000000, 0.3600017600000000 ]
mass: 15.999400
- symbol: O # 19
coordinates: [ 0.7413539600000000, 0.8753521100000000, 0.1399982400000000 ]
mass: 15.999400
- symbol: O # 20
coordinates: [ 0.2413539600000000, 0.6246478900000000, 0.8600017599999999 ]
mass: 15.999400
- symbol: O # 21
coordinates: [ 0.2413539600000000, 0.8753521100000000, 0.3600017600000000 ]
mass: 15.999400
- symbol: O # 22
coordinates: [ 0.7413539600000000, 0.6246478900000000, 0.6399982400000001 ]
mass: 15.999400
- symbol: O # 23
coordinates: [ 0.2586460400000000, 0.1246478900000000, 0.8600017599999999 ]
mass: 15.999400
- symbol: O # 24
coordinates: [ 0.7586460400000000, 0.3753521100000000, 0.1399982400000000 ]
mass: 15.999400
- symbol: O # 25
coordinates: [ 0.7335318700000000, 0.7874139600000000, 0.8765754900000000 ]
mass: 15.999400
- symbol: O # 26
coordinates: [ 0.2335318700000000, 0.7125860400000000, 0.1234245100000000 ]
mass: 15.999400
- symbol: O # 27
coordinates: [ 0.7664681300000000, 0.2125860400000000, 0.3765754900000000 ]
mass: 15.999400
- symbol: O # 28
coordinates: [ 0.2664681300000000, 0.2874139600000000, 0.6234245100000000 ]
mass: 15.999400
- symbol: O # 29
coordinates: [ 0.2664681300000000, 0.2125860400000000, 0.1234245100000000 ]
mass: 15.999400
- symbol: O # 30
coordinates: [ 0.7664681300000000, 0.2874139600000000, 0.8765754900000000 ]
mass: 15.999400
- symbol: O # 31
coordinates: [ 0.2335318700000000, 0.7874139600000000, 0.6234245100000000 ]
mass: 15.999400
- symbol: O # 32
coordinates: [ 0.7335318700000000, 0.7125860400000000, 0.3765754900000000 ]
mass: 15.999400
- symbol: K # 33
coordinates: [ 0.9273654600000000, 0.8600145400000000, 0.7012061500000000 ]
mass: 39.098300
- symbol: K # 34
coordinates: [ 0.4273654600000000, 0.6399854600000000, 0.2987938500000000 ]
mass: 39.098300
- symbol: K # 35
coordinates: [ 0.5726345400000000, 0.1399854600000000, 0.2012061500000000 ]
mass: 39.098300
- symbol: K # 36
coordinates: [ 0.0726345400000000, 0.3600145400000000, 0.7987938500000000 ]
mass: 39.098300
- symbol: K # 37
coordinates: [ 0.0726345400000000, 0.1399854600000000, 0.2987938500000000 ]
mass: 39.098300
- symbol: K # 38
coordinates: [ 0.5726345400000000, 0.3600145400000000, 0.7012061500000000 ]
mass: 39.098300
- symbol: K # 39
coordinates: [ 0.4273654600000000, 0.8600145400000000, 0.7987938500000000 ]
mass: 39.098300
- symbol: K # 40
coordinates: [ 0.9273654600000000, 0.6399854600000000, 0.2012061500000000 ]
mass: 39.098300
- symbol: K # 41
coordinates: [ 0.9159280000000000, 0.4970115900000000, 0.6607259700000000 ]
mass: 39.098300
- symbol: K # 42
coordinates: [ 0.4159280000000000, 0.0029884100000000, 0.3392740300000000 ]
mass: 39.098300
- symbol: K # 43
coordinates: [ 0.5840720000000000, 0.5029884100000001, 0.1607259700000000 ]
mass: 39.098300
- symbol: K # 44
coordinates: [ 0.0840720000000000, 0.9970115899999999, 0.8392740300000000 ]
mass: 39.098300
- symbol: K # 45
coordinates: [ 0.0840720000000000, 0.5029884100000001, 0.3392740300000000 ]
mass: 39.098300
- symbol: K # 46
coordinates: [ 0.5840720000000000, 0.9970115899999999, 0.6607259700000000 ]
mass: 39.098300
- symbol: K # 47
coordinates: [ 0.4159280000000000, 0.4970115900000000, 0.8392740300000000 ]
mass: 39.098300
- symbol: K # 48
coordinates: [ 0.9159280000000000, 0.0029884100000000, 0.1607259700000000 ]
mass: 39.098300
- symbol: K # 49
coordinates: [ 0.8941359400000000, 0.2492705200000000, 0.5828311400000000 ]
mass: 39.098300
- symbol: K # 50
coordinates: [ 0.3941359400000000, 0.2507294800000000, 0.4171688600000000 ]
mass: 39.098300
- symbol: K # 51
coordinates: [ 0.6058640600000000, 0.7507294799999999, 0.0828311400000000 ]
mass: 39.098300
- symbol: K # 52
coordinates: [ 0.1058640600000000, 0.7492705200000001, 0.9171688600000000 ]
mass: 39.098300
- symbol: K # 53
coordinates: [ 0.1058640600000000, 0.7507294799999999, 0.4171688600000000 ]
mass: 39.098300
- symbol: K # 54
coordinates: [ 0.6058640600000000, 0.7492705200000001, 0.5828311400000000 ]
mass: 39.098300
- symbol: K # 55
coordinates: [ 0.3941359400000000, 0.2492705200000000, 0.9171688600000000 ]
mass: 39.098300
- symbol: K # 56
coordinates: [ 0.8941359400000000, 0.2507294800000000, 0.0828311400000000 ]
mass: 39.098300
- symbol: K # 57
coordinates: [ 0.9191871900000000, 0.5652882900000000, 0.9383475999999999 ]
mass: 39.098300
- symbol: K # 58
coordinates: [ 0.4191871900000000, 0.9347117100000000, 0.0616524000000000 ]
mass: 39.098300
- symbol: K # 59
coordinates: [ 0.5808128100000000, 0.4347117100000000, 0.4383476000000000 ]
mass: 39.098300
- symbol: K # 60
coordinates: [ 0.0808128100000000, 0.0652882900000000, 0.5616524000000001 ]
mass: 39.098300
- symbol: K # 61
coordinates: [ 0.0808128100000000, 0.4347117100000000, 0.0616524000000000 ]
mass: 39.098300
- symbol: K # 62
coordinates: [ 0.5808128100000000, 0.0652882900000000, 0.9383475999999999 ]
mass: 39.098300
- symbol: K # 63
coordinates: [ 0.4191871900000000, 0.5652882900000000, 0.5616524000000001 ]
mass: 39.098300
- symbol: K # 64
coordinates: [ 0.9191871900000000, 0.9347117100000000, 0.4383476000000000 ]
mass: 39.098300
- symbol: K # 65
coordinates: [ 0.8933580200000000, 0.1712113500000000, 0.8291662300000000 ]
mass: 39.098300
- symbol: K # 66
coordinates: [ 0.3933580200000000, 0.3287886500000000, 0.1708337700000000 ]
mass: 39.098300
- symbol: K # 67
coordinates: [ 0.6066419800000000, 0.8287886500000000, 0.3291662300000000 ]
mass: 39.098300
- symbol: K # 68
coordinates: [ 0.1066419800000000, 0.6712113500000000, 0.6708337700000000 ]
mass: 39.098300
- symbol: K # 69
coordinates: [ 0.1066419800000000, 0.8287886500000000, 0.1708337700000000 ]
mass: 39.098300
- symbol: K # 70
coordinates: [ 0.6066419800000000, 0.6712113500000000, 0.8291662300000000 ]
mass: 39.098300
- symbol: K # 71
coordinates: [ 0.3933580200000000, 0.1712113500000000, 0.6708337700000000 ]
mass: 39.098300
- symbol: K # 72
coordinates: [ 0.8933580200000000, 0.3287886500000000, 0.3291662300000000 ]
mass: 39.098300
- symbol: Tl # 73
coordinates: [ 0.8248202700000000, 0.8767488600000000, 0.9624708500000000 ]
mass: 204.383300
- symbol: Tl # 74
coordinates: [ 0.3248202700000000, 0.6232511400000000, 0.0375291500000000 ]
mass: 204.383300
- symbol: Tl # 75
coordinates: [ 0.6751797300000000, 0.1232511400000000, 0.4624708500000000 ]
mass: 204.383300
- symbol: Tl # 76
coordinates: [ 0.1751797300000000, 0.3767488600000000, 0.5375291500000000 ]
mass: 204.383300
- symbol: Tl # 77
coordinates: [ 0.1751797300000000, 0.1232511400000000, 0.0375291500000000 ]
mass: 204.383300
- symbol: Tl # 78
coordinates: [ 0.6751797300000000, 0.3767488600000000, 0.9624708500000000 ]
mass: 204.383300
- symbol: Tl # 79
coordinates: [ 0.3248202700000000, 0.8767488600000000, 0.5375291500000000 ]
mass: 204.383300
- symbol: Tl # 80
coordinates: [ 0.8248202700000000, 0.6232511400000000, 0.4624708500000000 ]
mass: 204.383300
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
- 70
- 71
- 72
- 73
- 74
- 75
- 76
- 77
- 78
- 79
- 80
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.