mp-2956-20180417.tar.lzma
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
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mass: 58.933195
- symbol: Co # 2
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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 ]
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- 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 ]
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- symbol: Ge # 45
coordinates: [ 0.7260913000000000, 0.7879639800000000, 0.9392223000000000 ]
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- symbol: Ge # 46
coordinates: [ 0.9405753700000000, 0.5453693600000000, 0.3941110300000000 ]
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- 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 ]
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- symbol: Ge # 51
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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 ]
mass: 32.065000
- symbol: S # 68
coordinates: [ 0.6020292400000000, 0.0537984000000000, 0.8987822000000000 ]
mass: 32.065000
- 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 ]
mass: 32.065000
- 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 ]
mass: 32.065000
- symbol: S # 79
coordinates: [ 0.0537984000000000, 0.4517691600000000, 0.1012178000000000 ]
mass: 32.065000
- symbol: S # 80
coordinates: [ 0.2686959100000000, 0.3871317300000000, 0.2321155300000000 ]
mass: 32.065000
- symbol: S # 81
coordinates: [ 0.3979707600000000, 0.9462016000000000, 0.1012178000000000 ]
mass: 32.065000
- symbol: S # 82
coordinates: [ 0.3165128800000000, 0.8293246700000000, 0.8323012600000000 ]
mass: 32.065000
- symbol: S # 83
coordinates: [ 0.6128682700000000, 0.8815641800000000, 0.2321155300000000 ]
mass: 32.065000
- symbol: S # 84
coordinates: [ 0.1706753300000000, 0.4871882100000000, 0.8323012600000000 ]
mass: 32.065000
- symbol: S # 85
coordinates: [ 0.1626580000000000, 0.1794784600000000, 0.8343654000000000 ]
mass: 32.065000
- symbol: S # 86
coordinates: [ 0.7851024900000000, 0.0646374300000000, 0.5654488700000000 ]
mass: 32.065000
- symbol: S # 87
coordinates: [ 0.1794784600000000, 0.0168204600000000, 0.1656346000000000 ]
mass: 32.065000
- symbol: S # 88
coordinates: [ 0.0168204600000000, 0.8373420000000000, 0.8343654000000000 ]
mass: 32.065000
- symbol: S # 89
coordinates: [ 0.8205215400000000, 0.9831795400000000, 0.8343654000000000 ]
mass: 32.065000
- symbol: S # 90
coordinates: [ 0.2148975100000000, 0.9353625700000000, 0.4345511300000000 ]
mass: 32.065000
- symbol: S # 91
coordinates: [ 0.7204650700000000, 0.7851024900000000, 0.4345511300000000 ]
mass: 32.065000
- symbol: S # 92
coordinates: [ 0.9353625700000000, 0.7204650700000000, 0.5654488700000000 ]
mass: 32.065000
- symbol: S # 93
coordinates: [ 0.0646374300000000, 0.2795349300000000, 0.4345511300000000 ]
mass: 32.065000
- symbol: S # 94
coordinates: [ 0.9831795400000000, 0.1626580000000000, 0.1656346000000000 ]
mass: 32.065000
- symbol: S # 95
coordinates: [ 0.2795349300000000, 0.2148975100000000, 0.5654488700000000 ]
mass: 32.065000
- 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
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.