Materials id 21705 / K2In3AgSe6 / C2/c (15)¶
- Date page updated: 2018-4-17
- Space group type: C2/c (15) / -C 2yc
- Number of formula units (Z): 8
- Phonon raw data:
mp-21705-20180417.tar.lzma - Link to Materials Project: https://www.materialsproject.org/materials/mp-21705/
Phonon band structure¶
Phonon DOS¶
POSCAR.yaml¶
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
lattice:
- [ 11.6476011600000007, 0.0000000000000000, -0.0086875500000000 ] # a
- [ 0.0000000000000000, 11.6419798599999993, 0.0000000000000000 ] # b
- [ -2.9906393100000002, 0.0000000000000000, 21.1858795800000017 ] # c
points:
- symbol: K # 1
coordinates: [ 0.8436656500000000, 0.0507403700000000, 0.0821848300000000 ]
mass: 39.098300
- symbol: K # 2
coordinates: [ 0.1563343500000000, 0.0507403700000000, 0.4178151700000000 ]
mass: 39.098300
- symbol: K # 3
coordinates: [ 0.1563343500000000, 0.9492596300000000, 0.9178151700000000 ]
mass: 39.098300
- symbol: K # 4
coordinates: [ 0.8436656500000000, 0.9492596300000000, 0.5821848300000000 ]
mass: 39.098300
- symbol: K # 5
coordinates: [ 0.5702535800000000, 0.8219595300000000, 0.0821082400000000 ]
mass: 39.098300
- symbol: K # 6
coordinates: [ 0.4297464200000000, 0.8219595300000000, 0.4178917600000000 ]
mass: 39.098300
- symbol: K # 7
coordinates: [ 0.4297464200000000, 0.1780404700000000, 0.9178917599999999 ]
mass: 39.098300
- symbol: K # 8
coordinates: [ 0.5702535800000000, 0.1780404700000000, 0.5821082400000001 ]
mass: 39.098300
- symbol: K # 9
coordinates: [ 0.3436656500000000, 0.5507403700000000, 0.0821848300000000 ]
mass: 39.098300
- symbol: K # 10
coordinates: [ 0.6563343500000000, 0.5507403700000000, 0.4178151700000000 ]
mass: 39.098300
- symbol: K # 11
coordinates: [ 0.6563343500000000, 0.4492596300000000, 0.9178151700000000 ]
mass: 39.098300
- symbol: K # 12
coordinates: [ 0.3436656500000000, 0.4492596300000000, 0.5821848300000000 ]
mass: 39.098300
- symbol: K # 13
coordinates: [ 0.0702535800000000, 0.3219595300000000, 0.0821082400000000 ]
mass: 39.098300
- symbol: K # 14
coordinates: [ 0.9297464200000000, 0.3219595300000000, 0.4178917600000000 ]
mass: 39.098300
- symbol: K # 15
coordinates: [ 0.9297464200000000, 0.6780404700000000, 0.9178917599999999 ]
mass: 39.098300
- symbol: K # 16
coordinates: [ 0.0702535800000000, 0.6780404700000000, 0.5821082400000001 ]
mass: 39.098300
- symbol: Se # 17
coordinates: [ 0.3464070600000000, 0.9651772500000000, 0.5397880800000000 ]
mass: 78.960000
- symbol: Se # 18
coordinates: [ 0.6535929400000000, 0.9651772500000000, 0.9602119200000000 ]
mass: 78.960000
- symbol: Se # 19
coordinates: [ 0.6535929400000000, 0.0348227500000000, 0.4602119200000000 ]
mass: 78.960000
- symbol: Se # 20
coordinates: [ 0.3464070600000000, 0.0348227500000000, 0.0397880800000000 ]
mass: 78.960000
- symbol: Se # 21
coordinates: [ 0.5443529100000000, 0.6630631200000000, 0.5399840900000000 ]
mass: 78.960000
- symbol: Se # 22
coordinates: [ 0.4556470900000000, 0.6630631200000000, 0.9600159100000000 ]
mass: 78.960000
- symbol: Se # 23
coordinates: [ 0.4556470900000000, 0.3369368800000000, 0.4600159100000000 ]
mass: 78.960000
- symbol: Se # 24
coordinates: [ 0.5443529100000000, 0.3369368800000000, 0.0399840900000000 ]
mass: 78.960000
- symbol: Se # 25
coordinates: [ 0.0974775800000000, 0.0742693100000000, 0.1751971800000000 ]
mass: 78.960000
- symbol: Se # 26
coordinates: [ 0.9025224200000000, 0.0742693100000000, 0.3248028200000000 ]
mass: 78.960000
- symbol: Se # 27
coordinates: [ 0.9025224200000000, 0.9257306900000000, 0.8248028200000000 ]
mass: 78.960000
- symbol: Se # 28
coordinates: [ 0.0974775800000000, 0.9257306900000000, 0.6751971800000000 ]
mass: 78.960000
- symbol: Se # 29
coordinates: [ 0.6374072500000000, 0.7988737900000000, 0.3252665600000000 ]
mass: 78.960000
- symbol: Se # 30
coordinates: [ 0.3625927500000000, 0.7988737900000000, 0.1747334400000000 ]
mass: 78.960000
- symbol: Se # 31
coordinates: [ 0.3625927500000000, 0.2011262100000000, 0.6747334400000000 ]
mass: 78.960000
- symbol: Se # 32
coordinates: [ 0.6374072500000000, 0.2011262100000000, 0.8252665600000000 ]
mass: 78.960000
- symbol: Se # 33
coordinates: [ 0.3442950500000000, 0.3193416700000000, 0.1747271800000000 ]
mass: 78.960000
- symbol: Se # 34
coordinates: [ 0.6557049500000000, 0.3193416700000000, 0.3252728200000000 ]
mass: 78.960000
- symbol: Se # 35
coordinates: [ 0.6557049500000000, 0.6806583300000000, 0.8252728200000000 ]
mass: 78.960000
- symbol: Se # 36
coordinates: [ 0.3442950500000000, 0.6806583300000000, 0.6747271800000000 ]
mass: 78.960000
- symbol: Se # 37
coordinates: [ 0.3820073100000000, 0.0515603400000000, 0.3248789200000000 ]
mass: 78.960000
- symbol: Se # 38
coordinates: [ 0.6179926900000000, 0.0515603400000000, 0.1751210800000000 ]
mass: 78.960000
- symbol: Se # 39
coordinates: [ 0.6179926900000000, 0.9484396600000000, 0.6751210800000000 ]
mass: 78.960000
- symbol: Se # 40
coordinates: [ 0.3820073100000000, 0.9484396600000000, 0.8248789200000000 ]
mass: 78.960000
- symbol: Se # 41
coordinates: [ 0.8464070600000000, 0.4651772500000000, 0.5397880800000000 ]
mass: 78.960000
- symbol: Se # 42
coordinates: [ 0.1535929400000000, 0.4651772500000000, 0.9602119200000000 ]
mass: 78.960000
- symbol: Se # 43
coordinates: [ 0.1535929400000000, 0.5348227500000000, 0.4602119200000000 ]
mass: 78.960000
- symbol: Se # 44
coordinates: [ 0.8464070600000000, 0.5348227500000000, 0.0397880800000000 ]
mass: 78.960000
- symbol: Se # 45
coordinates: [ 0.0443529100000000, 0.1630631200000000, 0.5399840900000000 ]
mass: 78.960000
- symbol: Se # 46
coordinates: [ 0.9556470900000000, 0.1630631200000000, 0.9600159100000000 ]
mass: 78.960000
- symbol: Se # 47
coordinates: [ 0.9556470900000000, 0.8369368800000000, 0.4600159100000000 ]
mass: 78.960000
- symbol: Se # 48
coordinates: [ 0.0443529100000000, 0.8369368800000000, 0.0399840900000000 ]
mass: 78.960000
- symbol: Se # 49
coordinates: [ 0.5974775800000000, 0.5742693100000000, 0.1751971800000000 ]
mass: 78.960000
- symbol: Se # 50
coordinates: [ 0.4025224200000000, 0.5742693100000000, 0.3248028200000000 ]
mass: 78.960000
- symbol: Se # 51
coordinates: [ 0.4025224200000000, 0.4257306900000000, 0.8248028200000000 ]
mass: 78.960000
- symbol: Se # 52
coordinates: [ 0.5974775800000000, 0.4257306900000000, 0.6751971800000000 ]
mass: 78.960000
- symbol: Se # 53
coordinates: [ 0.1374072500000000, 0.2988737900000000, 0.3252665600000000 ]
mass: 78.960000
- symbol: Se # 54
coordinates: [ 0.8625927500000000, 0.2988737900000000, 0.1747334400000000 ]
mass: 78.960000
- symbol: Se # 55
coordinates: [ 0.8625927500000000, 0.7011262100000000, 0.6747334400000000 ]
mass: 78.960000
- symbol: Se # 56
coordinates: [ 0.1374072500000000, 0.7011262100000000, 0.8252665600000000 ]
mass: 78.960000
- symbol: Se # 57
coordinates: [ 0.8442950500000000, 0.8193416700000000, 0.1747271800000000 ]
mass: 78.960000
- symbol: Se # 58
coordinates: [ 0.1557049500000000, 0.8193416700000000, 0.3252728200000000 ]
mass: 78.960000
- symbol: Se # 59
coordinates: [ 0.1557049500000000, 0.1806583300000000, 0.8252728200000000 ]
mass: 78.960000
- symbol: Se # 60
coordinates: [ 0.8442950500000000, 0.1806583300000000, 0.6747271800000000 ]
mass: 78.960000
- symbol: Se # 61
coordinates: [ 0.8820073100000000, 0.5515603400000000, 0.3248789200000000 ]
mass: 78.960000
- symbol: Se # 62
coordinates: [ 0.1179926900000000, 0.5515603400000000, 0.1751210800000000 ]
mass: 78.960000
- symbol: Se # 63
coordinates: [ 0.1179926900000000, 0.4484396600000000, 0.6751210800000000 ]
mass: 78.960000
- symbol: Se # 64
coordinates: [ 0.8820073100000000, 0.4484396600000000, 0.8248789200000000 ]
mass: 78.960000
- symbol: Ag # 65
coordinates: [ 0.5000000000000000, 0.0633976600000000, 0.7500000000000000 ]
mass: 107.868200
- symbol: Ag # 66
coordinates: [ 0.5000000000000000, 0.9366023400000000, 0.2500000000000000 ]
mass: 107.868200
- symbol: Ag # 67
coordinates: [ 0.5000000000000000, 0.5653526900000000, 0.7500000000000000 ]
mass: 107.868200
- symbol: Ag # 68
coordinates: [ 0.5000000000000000, 0.4346473100000000, 0.2500000000000000 ]
mass: 107.868200
- symbol: Ag # 69
coordinates: [ 0.0000000000000000, 0.5633976600000000, 0.7500000000000000 ]
mass: 107.868200
- symbol: Ag # 70
coordinates: [ 0.0000000000000000, 0.4366023400000000, 0.2500000000000000 ]
mass: 107.868200
- symbol: Ag # 71
coordinates: [ 0.0000000000000000, 0.0653526900000000, 0.7500000000000000 ]
mass: 107.868200
- symbol: Ag # 72
coordinates: [ 0.0000000000000000, 0.9346473100000000, 0.2500000000000000 ]
mass: 107.868200
- symbol: In # 73
coordinates: [ 0.2137156600000000, 0.0630862800000000, 0.6126241900000000 ]
mass: 114.818000
- symbol: In # 74
coordinates: [ 0.7862843400000000, 0.0630862800000000, 0.8873758100000000 ]
mass: 114.818000
- symbol: In # 75
coordinates: [ 0.7862843400000000, 0.9369137199999999, 0.3873758100000000 ]
mass: 114.818000
- symbol: In # 76
coordinates: [ 0.2137156600000000, 0.9369137199999999, 0.1126241900000000 ]
mass: 114.818000
- symbol: In # 77
coordinates: [ 0.4651613200000000, 0.8148983600000000, 0.6123150200000000 ]
mass: 114.818000
- symbol: In # 78
coordinates: [ 0.5348386800000000, 0.8148983600000000, 0.8876849800000000 ]
mass: 114.818000
- symbol: In # 79
coordinates: [ 0.5348386800000000, 0.1851016400000000, 0.3876849800000000 ]
mass: 114.818000
- symbol: In # 80
coordinates: [ 0.4651613200000000, 0.1851016400000000, 0.1123150200000000 ]
mass: 114.818000
- symbol: In # 81
coordinates: [ 0.2523206600000000, 0.8136458100000000, 0.7500251800000000 ]
mass: 114.818000
- symbol: In # 82
coordinates: [ 0.7476793400000000, 0.8136458100000000, 0.7499748200000000 ]
mass: 114.818000
- symbol: In # 83
coordinates: [ 0.7476793400000000, 0.1863541900000000, 0.2499748200000000 ]
mass: 114.818000
- symbol: In # 84
coordinates: [ 0.2523206600000000, 0.1863541900000000, 0.2500251800000000 ]
mass: 114.818000
- symbol: In # 85
coordinates: [ 0.7137156600000000, 0.5630862800000001, 0.6126241900000000 ]
mass: 114.818000
- symbol: In # 86
coordinates: [ 0.2862843400000000, 0.5630862800000001, 0.8873758100000000 ]
mass: 114.818000
- symbol: In # 87
coordinates: [ 0.2862843400000000, 0.4369137200000000, 0.3873758100000000 ]
mass: 114.818000
- symbol: In # 88
coordinates: [ 0.7137156600000000, 0.4369137200000000, 0.1126241900000000 ]
mass: 114.818000
- symbol: In # 89
coordinates: [ 0.9651613200000000, 0.3148983600000000, 0.6123150200000000 ]
mass: 114.818000
- symbol: In # 90
coordinates: [ 0.0348386800000000, 0.3148983600000000, 0.8876849800000000 ]
mass: 114.818000
- symbol: In # 91
coordinates: [ 0.0348386800000000, 0.6851016400000000, 0.3876849800000000 ]
mass: 114.818000
- symbol: In # 92
coordinates: [ 0.9651613200000000, 0.6851016400000000, 0.1123150200000000 ]
mass: 114.818000
- symbol: In # 93
coordinates: [ 0.7523206600000000, 0.3136458100000000, 0.7500251800000000 ]
mass: 114.818000
- symbol: In # 94
coordinates: [ 0.2476793400000000, 0.3136458100000000, 0.7499748200000000 ]
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- symbol: In # 95
coordinates: [ 0.2476793400000000, 0.6863541900000000, 0.2499748200000000 ]
mass: 114.818000
- symbol: In # 96
coordinates: [ 0.7523206600000000, 0.6863541900000000, 0.2500251800000000 ]
mass: 114.818000
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.
