Materials id 5094 / Co2(GeSe)3 / R-3 (148)

Phonon band structure

../../_images/mp-5094-band.png

Phonon DOS

../../_images/mp-5094-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-5094-tprops.png

POSCAR.yaml

POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.

lattice:
- [    11.6193513100000008,    -0.0000000000000000,     0.0000000000000000 ] # a
- [    -5.8096756500000000,    10.0626534000000003,     0.0000000000000000 ] # b
- [    -0.0000000000000000,     0.0000000000000000,    14.2757115300000006 ] # c
points:
- symbol: Co # 1
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.7490754900000000 ]
  mass: 58.933195
- symbol: Co # 2
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.2509245100000000 ]
  mass: 58.933195
- symbol: Co # 3
  coordinates: [  0.3325735700000000,  0.1657772900000000,  0.4141543500000000 ]
  mass: 58.933195
- symbol: Co # 4
  coordinates: [  0.8342227100000000,  0.1667962800000000,  0.4141543500000000 ]
  mass: 58.933195
- symbol: Co # 5
  coordinates: [  0.8332037200000000,  0.6674264300000000,  0.4141543500000000 ]
  mass: 58.933195
- symbol: Co # 6
  coordinates: [  0.3340931000000000,  0.1675560500000000,  0.9191789800000000 ]
  mass: 58.933195
- symbol: Co # 7
  coordinates: [  0.8324439500000000,  0.1665370500000000,  0.9191789800000000 ]
  mass: 58.933195
- symbol: Co # 8
  coordinates: [  0.8334629500000000,  0.6659069000000000,  0.9191789800000000 ]
  mass: 58.933195
- symbol: Co # 9
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.0824088200000000 ]
  mass: 58.933195
- symbol: Co # 10
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.5842578400000000 ]
  mass: 58.933195
- symbol: Co # 11
  coordinates: [  0.9992402300000000,  0.4991106200000000,  0.7474876800000000 ]
  mass: 58.933195
- symbol: Co # 12
  coordinates: [  0.5008893800000001,  0.5001296200000001,  0.7474876800000000 ]
  mass: 58.933195
- symbol: Co # 13
  coordinates: [  0.4998703800000000,  0.0007597700000000,  0.7474876800000000 ]
  mass: 58.933195
- symbol: Co # 14
  coordinates: [  0.0007597700000000,  0.5008893800000001,  0.2525123200000000 ]
  mass: 58.933195
- symbol: Co # 15
  coordinates: [  0.4991106200000000,  0.4998703800000000,  0.2525123200000000 ]
  mass: 58.933195
- symbol: Co # 16
  coordinates: [  0.5001296200000001,  0.9992402300000000,  0.2525123200000000 ]
  mass: 58.933195
- symbol: Co # 17
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.4157421600000000 ]
  mass: 58.933195
- symbol: Co # 18
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.9175911800000000 ]
  mass: 58.933195
- symbol: Co # 19
  coordinates: [  0.6659069000000000,  0.8324439500000000,  0.0808210200000000 ]
  mass: 58.933195
- symbol: Co # 20
  coordinates: [  0.1675560500000000,  0.8334629500000000,  0.0808210200000000 ]
  mass: 58.933195
- symbol: Co # 21
  coordinates: [  0.1665370500000000,  0.3340931000000000,  0.0808210200000000 ]
  mass: 58.933195
- symbol: Co # 22
  coordinates: [  0.6674264300000000,  0.8342227100000000,  0.5858456500000000 ]
  mass: 58.933195
- symbol: Co # 23
  coordinates: [  0.1657772900000000,  0.8332037200000000,  0.5858456500000000 ]
  mass: 58.933195
- symbol: Co # 24
  coordinates: [  0.1667962800000000,  0.3325735700000000,  0.5858456500000000 ]
  mass: 58.933195
- symbol: Ge # 25
  coordinates: [  0.8300783600000000,  0.3305063900000000,  0.1723166900000000 ]
  mass: 72.640000
- symbol: Ge # 26
  coordinates: [  0.6694936100000000,  0.4995719700000000,  0.1723166900000000 ]
  mass: 72.640000
- symbol: Ge # 27
  coordinates: [  0.5004280300000000,  0.1699216400000000,  0.1723166900000000 ]
  mass: 72.640000
- symbol: Ge # 28
  coordinates: [  0.6047741200000000,  0.7233286500000000,  0.2227612300000000 ]
  mass: 72.640000
- symbol: Ge # 29
  coordinates: [  0.1185545200000000,  0.3952258800000000,  0.2227612300000000 ]
  mass: 72.640000
- symbol: Ge # 30
  coordinates: [  0.2766713500000000,  0.8814454800000000,  0.2227612300000000 ]
  mass: 72.640000
- symbol: Ge # 31
  coordinates: [  0.8365883100000000,  0.0028269400000000,  0.1610166400000000 ]
  mass: 72.640000
- symbol: Ge # 32
  coordinates: [  0.9971730600000001,  0.8337613699999999,  0.1610166400000000 ]
  mass: 72.640000
- symbol: Ge # 33
  coordinates: [  0.1662386300000000,  0.1634116900000000,  0.1610166400000000 ]
  mass: 72.640000
- symbol: Ge # 34
  coordinates: [  0.7285592100000000,  0.9433380200000000,  0.4439054400000000 ]
  mass: 72.640000
- symbol: Ge # 35
  coordinates: [  0.2147788200000000,  0.2714407900000000,  0.4439054400000000 ]
  mass: 72.640000
- symbol: Ge # 36
  coordinates: [  0.0566619800000000,  0.7852211800000000,  0.4439054400000000 ]
  mass: 72.640000
- symbol: Ge # 37
  coordinates: [  0.4967450200000000,  0.6638397300000000,  0.5056500200000000 ]
  mass: 72.640000
- symbol: Ge # 38
  coordinates: [  0.3361602700000000,  0.8329053000000000,  0.5056500200000000 ]
  mass: 72.640000
- symbol: Ge # 39
  coordinates: [  0.1670947000000000,  0.5032549800000000,  0.5056500200000000 ]
  mass: 72.640000
- symbol: Ge # 40
  coordinates: [  0.2714407900000000,  0.0566619800000000,  0.5560945600000000 ]
  mass: 72.640000
- symbol: Ge # 41
  coordinates: [  0.7852211800000000,  0.7285592100000000,  0.5560945600000000 ]
  mass: 72.640000
- symbol: Ge # 42
  coordinates: [  0.9433380200000000,  0.2147788200000000,  0.5560945600000000 ]
  mass: 72.640000
- symbol: Ge # 43
  coordinates: [  0.5032549800000000,  0.3361602700000000,  0.4943499800000000 ]
  mass: 72.640000
- symbol: Ge # 44
  coordinates: [  0.6638397300000000,  0.1670947000000000,  0.4943499800000000 ]
  mass: 72.640000
- symbol: Ge # 45
  coordinates: [  0.8329053000000000,  0.4967450200000000,  0.4943499800000000 ]
  mass: 72.640000
- symbol: Ge # 46
  coordinates: [  0.3952258800000000,  0.2766713500000000,  0.7772387700000000 ]
  mass: 72.640000
- symbol: Ge # 47
  coordinates: [  0.8814454800000000,  0.6047741200000000,  0.7772387700000000 ]
  mass: 72.640000
- symbol: Ge # 48
  coordinates: [  0.7233286500000000,  0.1185545200000000,  0.7772387700000000 ]
  mass: 72.640000
- symbol: Ge # 49
  coordinates: [  0.1634116900000000,  0.9971730600000001,  0.8389833600000000 ]
  mass: 72.640000
- symbol: Ge # 50
  coordinates: [  0.0028269400000000,  0.1662386300000000,  0.8389833600000000 ]
  mass: 72.640000
- symbol: Ge # 51
  coordinates: [  0.8337613699999999,  0.8365883100000000,  0.8389833600000000 ]
  mass: 72.640000
- symbol: Ge # 52
  coordinates: [  0.9381074500000000,  0.3899953200000000,  0.8894279000000000 ]
  mass: 72.640000
- symbol: Ge # 53
  coordinates: [  0.4518878500000000,  0.0618925500000000,  0.8894279000000000 ]
  mass: 72.640000
- symbol: Ge # 54
  coordinates: [  0.6100046800000000,  0.5481121500000000,  0.8894279000000000 ]
  mass: 72.640000
- symbol: Ge # 55
  coordinates: [  0.1699216400000000,  0.6694936100000000,  0.8276833099999999 ]
  mass: 72.640000
- symbol: Ge # 56
  coordinates: [  0.3305063900000000,  0.5004280300000000,  0.8276833099999999 ]
  mass: 72.640000
- symbol: Ge # 57
  coordinates: [  0.4995719700000000,  0.8300783600000000,  0.8276833099999999 ]
  mass: 72.640000
- symbol: Ge # 58
  coordinates: [  0.0618925500000000,  0.6100046800000000,  0.1105721000000000 ]
  mass: 72.640000
- symbol: Ge # 59
  coordinates: [  0.5481121500000000,  0.9381074500000000,  0.1105721000000000 ]
  mass: 72.640000
- symbol: Ge # 60
  coordinates: [  0.3899953200000000,  0.4518878500000000,  0.1105721000000000 ]
  mass: 72.640000
- symbol: Se # 61
  coordinates: [  0.5127133200000000,  0.8289950600000000,  0.3325450500000000 ]
  mass: 78.960000
- symbol: Se # 62
  coordinates: [  0.3162817500000000,  0.4872866800000000,  0.3325450500000000 ]
  mass: 78.960000
- symbol: Se # 63
  coordinates: [  0.1710049400000000,  0.6837182500000000,  0.3325450500000000 ]
  mass: 78.960000
- symbol: Se # 64
  coordinates: [  0.7853305400000000,  0.7204014700000000,  0.0652316100000000 ]
  mass: 78.960000
- symbol: Se # 65
  coordinates: [  0.9350709300000000,  0.2146694600000000,  0.0652316100000000 ]
  mass: 78.960000
- symbol: Se # 66
  coordinates: [  0.2795985300000000,  0.0649290700000000,  0.0652316100000000 ]
  mass: 78.960000
- symbol: Se # 67
  coordinates: [  0.1623284000000000,  0.9829484100000000,  0.3341216100000000 ]
  mass: 78.960000
- symbol: Se # 68
  coordinates: [  0.0170515900000000,  0.1793799800000000,  0.3341216100000000 ]
  mass: 78.960000
- symbol: Se # 69
  coordinates: [  0.8206200200000000,  0.8376716000000000,  0.3341216100000000 ]
  mass: 78.960000
- symbol: Se # 70
  coordinates: [  0.8813361199999999,  0.6129318600000000,  0.2681017200000000 ]
  mass: 78.960000
- symbol: Se # 71
  coordinates: [  0.3870681400000000,  0.2684042600000000,  0.2681017200000000 ]
  mass: 78.960000
- symbol: Se # 72
  coordinates: [  0.7315957400000000,  0.1186638800000000,  0.2681017200000000 ]
  mass: 78.960000
- symbol: Se # 73
  coordinates: [  0.1793799800000000,  0.1623284000000000,  0.6658783900000000 ]
  mass: 78.960000
- symbol: Se # 74
  coordinates: [  0.9829484100000000,  0.8206200200000000,  0.6658783900000000 ]
  mass: 78.960000
- symbol: Se # 75
  coordinates: [  0.8376716000000000,  0.0170515900000000,  0.6658783900000000 ]
  mass: 78.960000
- symbol: Se # 76
  coordinates: [  0.4519972100000000,  0.0537348000000000,  0.3985649400000000 ]
  mass: 78.960000
- symbol: Se # 77
  coordinates: [  0.6017375900000000,  0.5480027900000000,  0.3985649400000000 ]
  mass: 78.960000
- symbol: Se # 78
  coordinates: [  0.9462652000000000,  0.3982624100000000,  0.3985649400000000 ]
  mass: 78.960000
- symbol: Se # 79
  coordinates: [  0.8289950600000000,  0.3162817500000000,  0.6674549500000000 ]
  mass: 78.960000
- symbol: Se # 80
  coordinates: [  0.6837182500000000,  0.5127133200000000,  0.6674549500000000 ]
  mass: 78.960000
- symbol: Se # 81
  coordinates: [  0.4872866800000000,  0.1710049400000000,  0.6674549500000000 ]
  mass: 78.960000
- symbol: Se # 82
  coordinates: [  0.5480027900000000,  0.9462652000000000,  0.6014350600000000 ]
  mass: 78.960000
- symbol: Se # 83
  coordinates: [  0.0537348000000000,  0.6017375900000000,  0.6014350600000000 ]
  mass: 78.960000
- symbol: Se # 84
  coordinates: [  0.3982624100000000,  0.4519972100000000,  0.6014350600000000 ]
  mass: 78.960000
- symbol: Se # 85
  coordinates: [  0.8460466500000000,  0.4956617300000000,  0.9992117200000000 ]
  mass: 78.960000
- symbol: Se # 86
  coordinates: [  0.6496150800000000,  0.1539533500000000,  0.9992117200000000 ]
  mass: 78.960000
- symbol: Se # 87
  coordinates: [  0.5043382700000000,  0.3503849200000000,  0.9992117200000000 ]
  mass: 78.960000
- symbol: Se # 88
  coordinates: [  0.1186638800000000,  0.3870681400000000,  0.7318982800000000 ]
  mass: 78.960000
- symbol: Se # 89
  coordinates: [  0.2684042600000000,  0.8813361199999999,  0.7318982800000000 ]
  mass: 78.960000
- symbol: Se # 90
  coordinates: [  0.6129318600000000,  0.7315957400000000,  0.7318982800000000 ]
  mass: 78.960000
- symbol: Se # 91
  coordinates: [  0.4956617300000000,  0.6496150800000000,  0.0007882800000000 ]
  mass: 78.960000
- symbol: Se # 92
  coordinates: [  0.3503849200000000,  0.8460466500000000,  0.0007882800000000 ]
  mass: 78.960000
- symbol: Se # 93
  coordinates: [  0.1539533500000000,  0.5043382700000000,  0.0007882800000000 ]
  mass: 78.960000
- symbol: Se # 94
  coordinates: [  0.2146694600000000,  0.2795985300000000,  0.9347683900000000 ]
  mass: 78.960000
- symbol: Se # 95
  coordinates: [  0.7204014700000000,  0.9350709300000000,  0.9347683900000000 ]
  mass: 78.960000
- symbol: Se # 96
  coordinates: [  0.0649290700000000,  0.7853305400000000,  0.9347683900000000 ]
  mass: 78.960000
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
- 81
- 82
- 83
- 84
- 85
- 86
- 87
- 88
- 89
- 90
- 91
- 92
- 93
- 94
- 95
- 96

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.

license