Materials id 2956 / Co2(GeS)3 / bdt

Phonon band structure

../../_images/mp-2956-band.png

Phonon DOS

../../_images/mp-2956-dos.png

Thermal properties at constant volume

../../_images/mp-2956-tprops.png

POSCAR.yaml

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

lattice:
- [    11.2027095899999996,    -0.0000000300000000,     0.0000000000000000 ] # a
- [    -5.6013547800000003,     9.7018311199999996,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,    13.7639680099999993 ] # c
points:
- symbol: Co # 1
  coordinates: [  0.5030126100000000,  0.5030884200000000,  0.7571493000000000 ]
  mass: 58.933195
- symbol: Co # 2
  coordinates: [  0.8303207300000000,  0.1635782400000000,  0.9095173600000001 ]
  mass: 58.933195
- symbol: Co # 3
  coordinates: [  0.0000758200000000,  0.4969873900000000,  0.7571493000000000 ]
  mass: 58.933195
- symbol: Co # 4
  coordinates: [  0.3332575100000000,  0.1696792700000000,  0.9095173600000001 ]
  mass: 58.933195
- symbol: Co # 5
  coordinates: [  0.4969115800000000,  0.9999241800000001,  0.7571493000000000 ]
  mass: 58.933195
- symbol: Co # 6
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.0902108700000000 ]
  mass: 58.933195
- symbol: Co # 7
  coordinates: [  0.8364217600000000,  0.6667424900000000,  0.9095173600000001 ]
  mass: 58.933195
- symbol: Co # 8
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.5764558000000000 ]
  mass: 58.933195
- symbol: Co # 9
  coordinates: [  0.1696792700000000,  0.8364217600000000,  0.0904826400000000 ]
  mass: 58.933195
- symbol: Co # 10
  coordinates: [  0.4969873900000000,  0.4969115800000000,  0.2428507000000000 ]
  mass: 58.933195
- symbol: Co # 11
  coordinates: [  0.6667424900000000,  0.8303207300000000,  0.0904826400000000 ]
  mass: 58.933195
- symbol: Co # 12
  coordinates: [  0.9999241800000001,  0.5030126100000000,  0.2428507000000000 ]
  mass: 58.933195
- symbol: Co # 13
  coordinates: [  0.1635782400000000,  0.3332575100000000,  0.0904826400000000 ]
  mass: 58.933195
- symbol: Co # 14
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.4235442000000000 ]
  mass: 58.933195
- symbol: Co # 15
  coordinates: [  0.5030884200000000,  0.0000758200000000,  0.2428507000000000 ]
  mass: 58.933195
- symbol: Co # 16
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.9097891299999999 ]
  mass: 58.933195
- symbol: Co # 17
  coordinates: [  0.8363459400000000,  0.1697550900000000,  0.4238159700000000 ]
  mass: 58.933195
- symbol: Co # 18
  coordinates: [  0.1636540600000000,  0.8302449100000000,  0.5761840300000000 ]
  mass: 58.933195
- symbol: Co # 19
  coordinates: [  0.3334091600000000,  0.1636540600000000,  0.4238159700000000 ]
  mass: 58.933195
- symbol: Co # 20
  coordinates: [  0.6665908400000000,  0.8363459400000000,  0.5761840300000000 ]
  mass: 58.933195
- symbol: Co # 21
  coordinates: [  0.8302449100000000,  0.6665908400000000,  0.4238159700000000 ]
  mass: 58.933195
- symbol: Co # 22
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.7568775300000000 ]
  mass: 58.933195
- symbol: Co # 23
  coordinates: [  0.1697550900000000,  0.3334091600000000,  0.5761840300000000 ]
  mass: 58.933195
- symbol: Co # 24
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.2431224700000000 ]
  mass: 58.933195
- symbol: Ge # 25
  coordinates: [  0.9381273300000000,  0.7260913000000000,  0.0607777000000000 ]
  mass: 72.640000
- symbol: Ge # 26
  coordinates: [  0.3952060100000000,  0.9405753700000000,  0.6058889700000000 ]
  mass: 72.640000
- symbol: Ge # 27
  coordinates: [  0.8293011300000001,  0.5062435400000000,  0.6721224500000000 ]
  mass: 72.640000
- symbol: Ge # 28
  coordinates: [  0.6769424100000000,  0.1706988700000000,  0.6721224500000000 ]
  mass: 72.640000
- symbol: Ge # 29
  coordinates: [  0.4937564600000000,  0.3230575900000000,  0.6721224500000000 ]
  mass: 72.640000
- symbol: Ge # 30
  coordinates: [  0.7879639800000000,  0.0618726700000000,  0.0607777000000000 ]
  mass: 72.640000
- symbol: Ge # 31
  coordinates: [  0.5040322000000000,  0.1604231300000000,  0.9945442100000000 ]
  mass: 72.640000
- symbol: Ge # 32
  coordinates: [  0.6563909300000000,  0.4959678000000000,  0.9945442100000000 ]
  mass: 72.640000
- symbol: Ge # 33
  coordinates: [  0.0594246300000000,  0.4546306400000000,  0.6058889700000000 ]
  mass: 72.640000
- symbol: Ge # 34
  coordinates: [  0.2739087000000000,  0.2120360200000000,  0.0607777000000000 ]
  mass: 72.640000
- symbol: Ge # 35
  coordinates: [  0.5453693600000000,  0.6047939900000000,  0.6058889700000000 ]
  mass: 72.640000
- symbol: Ge # 36
  coordinates: [  0.8395768700000000,  0.3436090700000000,  0.9945442100000000 ]
  mass: 72.640000
- symbol: Ge # 37
  coordinates: [  0.6047939900000000,  0.0594246300000000,  0.3941110300000000 ]
  mass: 72.640000
- symbol: Ge # 38
  coordinates: [  0.0618726700000000,  0.2739087000000000,  0.9392223000000000 ]
  mass: 72.640000
- symbol: Ge # 39
  coordinates: [  0.4959678000000000,  0.8395768700000000,  0.0054557900000000 ]
  mass: 72.640000
- symbol: Ge # 40
  coordinates: [  0.3436090700000000,  0.5040322000000000,  0.0054557900000000 ]
  mass: 72.640000
- symbol: Ge # 41
  coordinates: [  0.1604231300000000,  0.6563909300000000,  0.0054557900000000 ]
  mass: 72.640000
- symbol: Ge # 42
  coordinates: [  0.4546306400000000,  0.3952060100000000,  0.3941110300000000 ]
  mass: 72.640000
- symbol: Ge # 43
  coordinates: [  0.1706988700000000,  0.4937564600000000,  0.3278775500000000 ]
  mass: 72.640000
- symbol: Ge # 44
  coordinates: [  0.3230575900000000,  0.8293011300000001,  0.3278775500000000 ]
  mass: 72.640000
- symbol: Ge # 45
  coordinates: [  0.7260913000000000,  0.7879639800000000,  0.9392223000000000 ]
  mass: 72.640000
- symbol: Ge # 46
  coordinates: [  0.9405753700000000,  0.5453693600000000,  0.3941110300000000 ]
  mass: 72.640000
- symbol: Ge # 47
  coordinates: [  0.2120360200000000,  0.9381273300000000,  0.9392223000000000 ]
  mass: 72.640000
- symbol: Ge # 48
  coordinates: [  0.5062435400000000,  0.6769424100000000,  0.3278775500000000 ]
  mass: 72.640000
- symbol: Ge # 49
  coordinates: [  0.2714606600000000,  0.3927579700000000,  0.7274443700000000 ]
  mass: 72.640000
- symbol: Ge # 50
  coordinates: [  0.7285393400000000,  0.6072420300000000,  0.2725556300000000 ]
  mass: 72.640000
- symbol: Ge # 51
  coordinates: [  0.1626344600000000,  0.1729102100000000,  0.3387891200000000 ]
  mass: 72.640000
- symbol: Ge # 52
  coordinates: [  0.0102757400000000,  0.8373655400000000,  0.3387891200000000 ]
  mass: 72.640000
- symbol: Ge # 53
  coordinates: [  0.8270897900000000,  0.9897242600000000,  0.3387891200000000 ]
  mass: 72.640000
- symbol: Ge # 54
  coordinates: [  0.1212973100000000,  0.7285393400000000,  0.7274443700000000 ]
  mass: 72.640000
- symbol: Ge # 55
  coordinates: [  0.8373655400000000,  0.8270897900000000,  0.6612108799999999 ]
  mass: 72.640000
- symbol: Ge # 56
  coordinates: [  0.9897242600000000,  0.1626344600000000,  0.6612108799999999 ]
  mass: 72.640000
- symbol: Ge # 57
  coordinates: [  0.3927579700000000,  0.1212973100000000,  0.2725556300000000 ]
  mass: 72.640000
- symbol: Ge # 58
  coordinates: [  0.6072420300000000,  0.8787026900000000,  0.7274443700000000 ]
  mass: 72.640000
- symbol: Ge # 59
  coordinates: [  0.8787026900000000,  0.2714606600000000,  0.2725556300000000 ]
  mass: 72.640000
- symbol: Ge # 60
  coordinates: [  0.1729102100000000,  0.0102757400000000,  0.6612108799999999 ]
  mass: 72.640000
- symbol: S  # 61
  coordinates: [  0.8293246700000000,  0.5128117900000000,  0.1676987400000000 ]
  mass: 32.065000
- symbol: S  # 62
  coordinates: [  0.4517691600000000,  0.3979707600000000,  0.8987822000000000 ]
  mass: 32.065000
- symbol: S  # 63
  coordinates: [  0.8461451300000000,  0.3501537900000000,  0.4989679300000000 ]
  mass: 32.065000
- symbol: S  # 64
  coordinates: [  0.6834871200000000,  0.1706753300000000,  0.1676987400000000 ]
  mass: 32.065000
- symbol: S  # 65
  coordinates: [  0.4871882100000000,  0.3165128800000000,  0.1676987400000000 ]
  mass: 32.065000
- symbol: S  # 66
  coordinates: [  0.8815641800000000,  0.2686959100000000,  0.7678844700000000 ]
  mass: 32.065000
- symbol: S  # 67
  coordinates: [  0.3871317300000000,  0.1184358200000000,  0.7678844700000000 ]
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- symbol: S  # 68
  coordinates: [  0.6020292400000000,  0.0537984000000000,  0.8987822000000000 ]
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- symbol: S  # 69
  coordinates: [  0.7313040900000000,  0.6128682700000000,  0.7678844700000000 ]
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- symbol: S  # 70
  coordinates: [  0.6498462100000000,  0.4959913400000000,  0.4989679300000000 ]
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- symbol: S  # 71
  coordinates: [  0.9462016000000000,  0.5482308400000000,  0.8987822000000000 ]
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- symbol: S  # 72
  coordinates: [  0.5040086600000000,  0.1538548700000000,  0.4989679300000000 ]
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- symbol: S  # 73
  coordinates: [  0.4959913400000000,  0.8461451300000000,  0.5010320700000001 ]
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- symbol: S  # 74
  coordinates: [  0.1184358200000000,  0.7313040900000000,  0.2321155300000000 ]
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- symbol: S  # 75
  coordinates: [  0.5128117900000000,  0.6834871200000000,  0.8323012600000000 ]
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- symbol: S  # 76
  coordinates: [  0.3501537900000000,  0.5040086600000000,  0.5010320700000001 ]
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- symbol: S  # 77
  coordinates: [  0.1538548700000000,  0.6498462100000000,  0.5010320700000001 ]
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- symbol: S  # 78
  coordinates: [  0.5482308400000000,  0.6020292400000000,  0.1012178000000000 ]
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- symbol: S  # 79
  coordinates: [  0.0537984000000000,  0.4517691600000000,  0.1012178000000000 ]
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- symbol: S  # 80
  coordinates: [  0.2686959100000000,  0.3871317300000000,  0.2321155300000000 ]
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- symbol: S  # 81
  coordinates: [  0.3979707600000000,  0.9462016000000000,  0.1012178000000000 ]
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- symbol: S  # 82
  coordinates: [  0.3165128800000000,  0.8293246700000000,  0.8323012600000000 ]
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- symbol: S  # 83
  coordinates: [  0.6128682700000000,  0.8815641800000000,  0.2321155300000000 ]
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  coordinates: [  0.1706753300000000,  0.4871882100000000,  0.8323012600000000 ]
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  coordinates: [  0.1626580000000000,  0.1794784600000000,  0.8343654000000000 ]
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  coordinates: [  0.7851024900000000,  0.0646374300000000,  0.5654488700000000 ]
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  coordinates: [  0.0168204600000000,  0.8373420000000000,  0.8343654000000000 ]
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  coordinates: [  0.8205215400000000,  0.9831795400000000,  0.8343654000000000 ]
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  coordinates: [  0.7204650700000000,  0.7851024900000000,  0.4345511300000000 ]
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- symbol: S  # 95
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- symbol: S  # 96
  coordinates: [  0.8373420000000000,  0.8205215400000000,  0.1656346000000000 ]
  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
- 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