mp-6226-20180417.tar.lzma
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
lattice:
- [ 9.5302450600000004, 0.0000000000000000, 0.0000000000000000 ] # a
- [ -4.7651225400000001, 8.2534343299999993, 0.0000000000000000 ] # b
- [ 0.0000000000000000, 0.0000000000000000, 24.2020617700000003 ] # c
points:
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- symbol: O # 2
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- symbol: O # 3
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- symbol: O # 4
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- symbol: O # 5
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- symbol: O # 6
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- symbol: O # 7
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- symbol: O # 8
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- symbol: O # 9
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- symbol: O # 10
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- symbol: O # 11
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- symbol: O # 12
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- symbol: O # 13
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- symbol: O # 14
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- symbol: O # 15
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- symbol: O # 16
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- symbol: O # 17
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- symbol: O # 18
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- symbol: O # 19
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- symbol: O # 20
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- symbol: O # 21
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- symbol: O # 22
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- symbol: O # 23
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mass: 15.999400
- symbol: O # 24
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- symbol: O # 25
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- symbol: O # 26
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- symbol: O # 27
coordinates: [ 0.0279573300000000, 0.5422175100000000, 0.3471045700000000 ]
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- symbol: O # 28
coordinates: [ 0.5142601900000000, 0.9720426700000000, 0.3471045700000000 ]
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- symbol: O # 29
coordinates: [ 0.4577824900000000, 0.4857398100000000, 0.3471045700000000 ]
mass: 15.999400
- symbol: O # 30
coordinates: [ 0.7911158200000000, 0.6387093400000000, 0.5137712300000000 ]
mass: 15.999400
- symbol: O # 31
coordinates: [ 0.8475935200000000, 0.2088841800000000, 0.5137712300000000 ]
mass: 15.999400
- symbol: O # 32
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- symbol: O # 33
coordinates: [ 0.6399599900000000, 0.1486300700000000, 0.5895489600000000 ]
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- symbol: O # 34
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- symbol: O # 35
coordinates: [ 0.8513699300000001, 0.4913299100000000, 0.5895489600000000 ]
mass: 15.999400
- symbol: O # 36
coordinates: [ 0.5180366000000000, 0.6933733399999999, 0.4228822900000000 ]
mass: 15.999400
- symbol: O # 37
coordinates: [ 0.0634813400000000, 0.7726656700000000, 0.5587399900000000 ]
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- symbol: O # 38
coordinates: [ 0.3066266600000000, 0.8246632500000000, 0.4228822900000000 ]
mass: 15.999400
- symbol: O # 39
coordinates: [ 0.4824581400000000, 0.4183664500000000, 0.4465955100000000 ]
mass: 15.999400
- symbol: O # 40
coordinates: [ 0.5816335500000001, 0.0640917000000000, 0.4465955100000000 ]
mass: 15.999400
- symbol: O # 41
coordinates: [ 0.9359083000000000, 0.5175418600000000, 0.4465955100000000 ]
mass: 15.999400
- symbol: O # 42
coordinates: [ 0.2692416300000000, 0.0850331100000000, 0.6132621800000000 ]
mass: 15.999400
- symbol: O # 43
coordinates: [ 0.9149668900000000, 0.1842085300000000, 0.6132621800000000 ]
mass: 15.999400
- symbol: O # 44
coordinates: [ 0.8157914700000000, 0.7307583700000000, 0.6132621800000000 ]
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- symbol: O # 45
coordinates: [ 0.1753367500000000, 0.4819634000000000, 0.4228822900000000 ]
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- symbol: O # 46
coordinates: [ 0.8940009900000000, 0.2698519900000000, 0.3920733200000000 ]
mass: 15.999400
- symbol: O # 47
coordinates: [ 0.7301480100000000, 0.6241489900000000, 0.3920733200000000 ]
mass: 15.999400
- symbol: O # 48
coordinates: [ 0.7091843400000000, 0.9365186599999999, 0.5587399900000000 ]
mass: 15.999400
- symbol: O # 49
coordinates: [ 0.0425176700000000, 0.4393323400000000, 0.7254066600000000 ]
mass: 15.999400
- symbol: O # 50
coordinates: [ 0.8940009900000000, 0.6241489900000000, 0.8920733199999999 ]
mass: 15.999400
- symbol: O # 51
coordinates: [ 0.6946240000000000, 0.8755508400000001, 0.6804379000000000 ]
mass: 15.999400
- symbol: O # 52
coordinates: [ 0.1809268600000000, 0.3053760000000000, 0.6804379000000000 ]
mass: 15.999400
- symbol: O # 53
coordinates: [ 0.1244491600000000, 0.8190731400000000, 0.6804379000000000 ]
mass: 15.999400
- symbol: O # 54
coordinates: [ 0.4577824900000000, 0.9720426700000000, 0.8471045699999999 ]
mass: 15.999400
- symbol: O # 55
coordinates: [ 0.5142601900000000, 0.5422175100000000, 0.8471045699999999 ]
mass: 15.999400
- symbol: O # 56
coordinates: [ 0.0279573300000000, 0.4857398100000000, 0.8471045699999999 ]
mass: 15.999400
- symbol: O # 57
coordinates: [ 0.3066266600000000, 0.4819634000000000, 0.9228822900000000 ]
mass: 15.999400
- symbol: O # 58
coordinates: [ 0.1753367500000000, 0.6933733399999999, 0.9228822900000000 ]
mass: 15.999400
- symbol: O # 59
coordinates: [ 0.5180366000000000, 0.8246632500000000, 0.9228822900000000 ]
mass: 15.999400
- symbol: O # 60
coordinates: [ 0.1847032600000000, 0.0267066700000000, 0.7562156200000000 ]
mass: 15.999400
- symbol: O # 61
coordinates: [ 0.7301480100000000, 0.1059990100000000, 0.8920733199999999 ]
mass: 15.999400
- symbol: O # 62
coordinates: [ 0.9732933300000000, 0.1579965800000000, 0.7562156200000000 ]
mass: 15.999400
- symbol: O # 63
coordinates: [ 0.1491248100000000, 0.7516997800000000, 0.7799288500000000 ]
mass: 15.999400
- symbol: O # 64
coordinates: [ 0.2483002200000000, 0.3974250400000000, 0.7799288500000000 ]
mass: 15.999400
- symbol: O # 65
coordinates: [ 0.6025749600000000, 0.8508751900000000, 0.7799288500000000 ]
mass: 15.999400
- symbol: O # 66
coordinates: [ 0.9359083000000000, 0.4183664500000000, 0.9465955100000000 ]
mass: 15.999400
- symbol: O # 67
coordinates: [ 0.5816335500000001, 0.5175418600000000, 0.9465955100000000 ]
mass: 15.999400
- symbol: O # 68
coordinates: [ 0.4824581400000000, 0.0640917000000000, 0.9465955100000000 ]
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- symbol: O # 69
coordinates: [ 0.8420034199999999, 0.8152967400000000, 0.7562156200000000 ]
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- symbol: O # 70
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- symbol: O # 71
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- symbol: O # 72
coordinates: [ 0.3758510100000000, 0.2698519900000000, 0.8920733199999999 ]
mass: 15.999400
- symbol: Na # 73
coordinates: [ 0.3333333300000000, 0.6666666700000000, 0.3281341900000000 ]
mass: 22.989769
- symbol: Na # 74
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mass: 22.989769
- symbol: Na # 75
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mass: 22.989769
- symbol: Na # 76
coordinates: [ 0.6666666700000000, 0.3333333300000000, 0.4948008500000000 ]
mass: 22.989769
- symbol: Na # 77
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mass: 22.989769
- symbol: Na # 78
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mass: 22.989769
- symbol: P # 79
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mass: 30.973762
- symbol: P # 80
coordinates: [ 0.1114678500000000, 0.7859588000000000, 0.2361165100000000 ]
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- symbol: P # 87
coordinates: [ 0.8807078699999999, 0.6588424000000001, 0.5694498400000000 ]
mass: 30.973762
- symbol: P # 88
coordinates: [ 0.0078242700000000, 0.4526254600000000, 0.4027831800000000 ]
mass: 30.973762
- symbol: P # 89
coordinates: [ 0.4448011900000000, 0.9921757300000000, 0.4027831800000000 ]
mass: 30.973762
- symbol: P # 90
coordinates: [ 0.5473745400000000, 0.5551988100000000, 0.4027831800000000 ]
mass: 30.973762
- symbol: P # 91
coordinates: [ 0.0078242700000000, 0.5551988100000000, 0.9027831800000000 ]
mass: 30.973762
- symbol: P # 92
coordinates: [ 0.4448011900000000, 0.4526254600000000, 0.9027831800000000 ]
mass: 30.973762
- symbol: P # 93
coordinates: [ 0.5473745400000000, 0.9921757300000000, 0.9027831800000000 ]
mass: 30.973762
- symbol: P # 94
coordinates: [ 0.6744909300000000, 0.7859588000000000, 0.7361165100000000 ]
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- symbol: P # 95
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mass: 30.973762
- symbol: P # 96
coordinates: [ 0.2140412000000000, 0.8885321500000000, 0.7361165100000000 ]
mass: 30.973762
- symbol: Sn # 97
coordinates: [ 0.4694293400000000, 0.0777720000000000, 0.2759006400000000 ]
mass: 118.710000
- symbol: Sn # 98
coordinates: [ 0.9222280000000000, 0.3916573600000000, 0.2759006400000000 ]
mass: 118.710000
- symbol: Sn # 99
coordinates: [ 0.6083426400000000, 0.5305706600000000, 0.2759006400000000 ]
mass: 118.710000
- symbol: Sn # 100
coordinates: [ 0.2750093100000000, 0.4111053300000000, 0.1092339700000000 ]
mass: 118.710000
- symbol: Sn # 101
coordinates: [ 0.1360960100000000, 0.7249906900000000, 0.1092339700000000 ]
mass: 118.710000
- symbol: Sn # 102
coordinates: [ 0.5888946700000000, 0.8639039900000000, 0.1092339700000000 ]
mass: 118.710000
- symbol: Sn # 103
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.3113473000000000 ]
mass: 118.710000
- symbol: Sn # 104
coordinates: [ 0.6666666700000000, 0.3333333300000000, 0.1446806300000000 ]
mass: 118.710000
- symbol: Sn # 105
coordinates: [ 0.1360960100000000, 0.4111053300000000, 0.6092339700000000 ]
mass: 118.710000
- symbol: Sn # 106
coordinates: [ 0.5888946700000000, 0.7249906900000000, 0.6092339700000000 ]
mass: 118.710000
- symbol: Sn # 107
coordinates: [ 0.2750093100000000, 0.8639039900000000, 0.6092339700000000 ]
mass: 118.710000
- symbol: Sn # 108
coordinates: [ 0.9416759800000000, 0.7444386600000000, 0.4425673100000000 ]
mass: 118.710000
- symbol: Sn # 109
coordinates: [ 0.8027626800000000, 0.0583240200000000, 0.4425673100000000 ]
mass: 118.710000
- symbol: Sn # 110
coordinates: [ 0.2555613400000000, 0.1972373200000000, 0.4425673100000000 ]
mass: 118.710000
- symbol: Sn # 111
coordinates: [ 0.6666666700000000, 0.3333333300000000, 0.6446806300000000 ]
mass: 118.710000
- symbol: Sn # 112
coordinates: [ 0.3333333300000000, 0.6666666700000000, 0.4780139700000000 ]
mass: 118.710000
- symbol: Sn # 113
coordinates: [ 0.8027626800000000, 0.7444386600000000, 0.9425673100000000 ]
mass: 118.710000
- symbol: Sn # 114
coordinates: [ 0.2555613400000000, 0.0583240200000000, 0.9425673100000000 ]
mass: 118.710000
- symbol: Sn # 115
coordinates: [ 0.9416759800000000, 0.1972373200000000, 0.9425673100000000 ]
mass: 118.710000
- symbol: Sn # 116
coordinates: [ 0.6083426400000000, 0.0777720000000000, 0.7759006400000000 ]
mass: 118.710000
- symbol: Sn # 117
coordinates: [ 0.4694293400000000, 0.3916573600000000, 0.7759006400000000 ]
mass: 118.710000
- symbol: Sn # 118
coordinates: [ 0.9222280000000000, 0.5305706600000000, 0.7759006400000000 ]
mass: 118.710000
- symbol: Sn # 119
coordinates: [ 0.3333333300000000, 0.6666666700000000, 0.9780139700000000 ]
mass: 118.710000
- symbol: Sn # 120
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.8113473000000000 ]
mass: 118.710000
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
- 97
- 98
- 99
- 100
- 101
- 102
- 103
- 104
- 105
- 106
- 107
- 108
- 109
- 110
- 111
- 112
- 113
- 114
- 115
- 116
- 117
- 118
- 119
- 120
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.