mp-6607-20180417.tar.lzma
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
lattice:
- [ 6.8123544000000003, 0.0000000000000000, 0.0000000000000000 ] # a
- [ 0.0000000000000000, 15.3146119400000007, 0.0000000000000000 ] # b
- [ 0.0000000000000000, 0.0000000000000000, 10.1300935400000007 ] # c
points:
- symbol: O # 1
coordinates: [ 0.4661584500000000, 0.3894869800000000, 0.0436542500000000 ]
mass: 15.999400
- symbol: O # 2
coordinates: [ 0.9661584500000000, 0.1105130200000000, 0.4563457500000000 ]
mass: 15.999400
- symbol: O # 3
coordinates: [ 0.0338415500000000, 0.6105130200000000, 0.5436542500000000 ]
mass: 15.999400
- symbol: O # 4
coordinates: [ 0.5338415500000000, 0.8894869800000000, 0.9563457500000000 ]
mass: 15.999400
- symbol: O # 5
coordinates: [ 0.5338415500000000, 0.6105130200000000, 0.9563457500000000 ]
mass: 15.999400
- symbol: O # 6
coordinates: [ 0.0338415500000000, 0.8894869800000000, 0.5436542500000000 ]
mass: 15.999400
- symbol: O # 7
coordinates: [ 0.9661584500000000, 0.3894869800000000, 0.4563457500000000 ]
mass: 15.999400
- symbol: O # 8
coordinates: [ 0.4661584500000000, 0.1105130200000000, 0.0436542500000000 ]
mass: 15.999400
- symbol: O # 9
coordinates: [ 0.7137523500000000, 0.3452018300000000, 0.2321167800000000 ]
mass: 15.999400
- symbol: O # 10
coordinates: [ 0.2137523500000000, 0.1547981700000000, 0.2678832200000000 ]
mass: 15.999400
- symbol: O # 11
coordinates: [ 0.7862476500000000, 0.6547981700000000, 0.7321167800000000 ]
mass: 15.999400
- symbol: O # 12
coordinates: [ 0.2862476500000000, 0.8452018300000000, 0.7678832200000000 ]
mass: 15.999400
- symbol: O # 13
coordinates: [ 0.2862476500000000, 0.6547981700000000, 0.7678832200000000 ]
mass: 15.999400
- symbol: O # 14
coordinates: [ 0.7862476500000000, 0.8452018300000000, 0.7321167800000000 ]
mass: 15.999400
- symbol: O # 15
coordinates: [ 0.2137523500000000, 0.3452018300000000, 0.2678832200000000 ]
mass: 15.999400
- symbol: O # 16
coordinates: [ 0.7137523500000000, 0.1547981700000000, 0.2321167800000000 ]
mass: 15.999400
- symbol: O # 17
coordinates: [ 0.8193242800000000, 0.4498801800000000, 0.0220134600000000 ]
mass: 15.999400
- symbol: O # 18
coordinates: [ 0.3193242800000000, 0.0501198200000000, 0.4779865400000000 ]
mass: 15.999400
- symbol: O # 19
coordinates: [ 0.6806757200000000, 0.5501198200000000, 0.5220134600000000 ]
mass: 15.999400
- symbol: O # 20
coordinates: [ 0.0651925000000000, 0.3301652200000000, 0.8523236900000000 ]
mass: 15.999400
- symbol: O # 21
coordinates: [ 0.1806757200000000, 0.9498801800000000, 0.9779865400000000 ]
mass: 15.999400
- symbol: O # 22
coordinates: [ 0.6806757200000000, 0.9498801800000000, 0.5220134600000000 ]
mass: 15.999400
- symbol: O # 23
coordinates: [ 0.3193242800000000, 0.4498801800000000, 0.4779865400000000 ]
mass: 15.999400
- symbol: O # 24
coordinates: [ 0.8193242800000000, 0.0501198200000000, 0.0220134600000000 ]
mass: 15.999400
- symbol: O # 25
coordinates: [ 0.6103252600000000, 0.5092974300000001, 0.2316800300000000 ]
mass: 15.999400
- symbol: O # 26
coordinates: [ 0.1103252600000000, 0.9907025699999999, 0.2683199700000000 ]
mass: 15.999400
- symbol: O # 27
coordinates: [ 0.8896747400000000, 0.4907025700000000, 0.7316800300000000 ]
mass: 15.999400
- symbol: O # 28
coordinates: [ 0.3896747400000000, 0.0092974300000000, 0.7683199700000000 ]
mass: 15.999400
- symbol: O # 29
coordinates: [ 0.3896747400000000, 0.4907025700000000, 0.7683199700000000 ]
mass: 15.999400
- symbol: O # 30
coordinates: [ 0.8896747400000000, 0.0092974300000000, 0.7316800300000000 ]
mass: 15.999400
- symbol: O # 31
coordinates: [ 0.1103252600000000, 0.5092974300000001, 0.2683199700000000 ]
mass: 15.999400
- symbol: O # 32
coordinates: [ 0.6103252600000000, 0.9907025699999999, 0.2316800300000000 ]
mass: 15.999400
- symbol: O # 33
coordinates: [ 0.7660623200000000, 0.2500000000000000, 0.8959494200000000 ]
mass: 15.999400
- symbol: O # 34
coordinates: [ 0.2660623200000000, 0.2500000000000000, 0.6040505800000000 ]
mass: 15.999400
- symbol: O # 35
coordinates: [ 0.7339376800000000, 0.7500000000000000, 0.3959494200000000 ]
mass: 15.999400
- symbol: O # 36
coordinates: [ 0.2339376800000000, 0.7500000000000000, 0.1040505800000000 ]
mass: 15.999400
- symbol: O # 37
coordinates: [ 0.0421777500000000, 0.2500000000000000, 0.0544287000000000 ]
mass: 15.999400
- symbol: O # 38
coordinates: [ 0.5421777500000000, 0.2500000000000000, 0.4455713000000000 ]
mass: 15.999400
- symbol: O # 39
coordinates: [ 0.4578222500000000, 0.7500000000000000, 0.5544287000000000 ]
mass: 15.999400
- symbol: O # 40
coordinates: [ 0.9578222500000000, 0.7500000000000000, 0.9455713000000000 ]
mass: 15.999400
- symbol: O # 41
coordinates: [ 0.0651925000000000, 0.1698347800000000, 0.8523236900000000 ]
mass: 15.999400
- symbol: O # 42
coordinates: [ 0.5651925000000000, 0.3301652200000000, 0.6476763100000000 ]
mass: 15.999400
- symbol: O # 43
coordinates: [ 0.4348075000000000, 0.8301652200000000, 0.3523236900000000 ]
mass: 15.999400
- symbol: O # 44
coordinates: [ 0.9348075000000000, 0.6698347800000000, 0.1476763100000000 ]
mass: 15.999400
- symbol: O # 45
coordinates: [ 0.9348075000000000, 0.8301652200000000, 0.1476763100000000 ]
mass: 15.999400
- symbol: O # 46
coordinates: [ 0.4348075000000000, 0.6698347800000000, 0.3523236900000000 ]
mass: 15.999400
- symbol: O # 47
coordinates: [ 0.5651925000000000, 0.1698347800000000, 0.6476763100000000 ]
mass: 15.999400
- symbol: O # 48
coordinates: [ 0.1806757200000000, 0.5501198200000000, 0.9779865400000000 ]
mass: 15.999400
- symbol: Si # 49
coordinates: [ 0.6525928200000000, 0.0745726600000000, 0.1330526300000000 ]
mass: 28.085500
- symbol: Si # 50
coordinates: [ 0.1525928200000000, 0.4254273400000000, 0.3669473700000000 ]
mass: 28.085500
- symbol: Si # 51
coordinates: [ 0.8474071800000000, 0.9254273400000000, 0.6330526300000000 ]
mass: 28.085500
- symbol: Si # 52
coordinates: [ 0.3474071800000000, 0.5745726600000000, 0.8669473700000000 ]
mass: 28.085500
- symbol: Si # 53
coordinates: [ 0.6525928200000000, 0.4254273400000000, 0.1330526300000000 ]
mass: 28.085500
- symbol: Si # 54
coordinates: [ 0.1525928200000000, 0.0745726600000000, 0.3669473700000000 ]
mass: 28.085500
- symbol: Si # 55
coordinates: [ 0.8474071800000000, 0.5745726600000000, 0.6330526300000000 ]
mass: 28.085500
- symbol: Si # 56
coordinates: [ 0.3474071800000000, 0.9254273400000000, 0.8669473700000000 ]
mass: 28.085500
- symbol: S # 57
coordinates: [ 0.9822426200000000, 0.2500000000000000, 0.9130255000000000 ]
mass: 32.065000
- symbol: S # 58
coordinates: [ 0.4822426200000000, 0.2500000000000000, 0.5869745000000000 ]
mass: 32.065000
- symbol: S # 59
coordinates: [ 0.5177573800000000, 0.7500000000000000, 0.4130255000000000 ]
mass: 32.065000
- symbol: S # 60
coordinates: [ 0.0177573800000000, 0.7500000000000000, 0.0869745000000000 ]
mass: 32.065000
- symbol: Ca # 61
coordinates: [ 0.6361694900000000, 0.4133133200000000, 0.4322866500000000 ]
mass: 40.078000
- symbol: Ca # 62
coordinates: [ 0.1361694900000000, 0.0866866800000000, 0.0677133500000000 ]
mass: 40.078000
- symbol: Ca # 63
coordinates: [ 0.8638305100000000, 0.5866866800000000, 0.9322866500000000 ]
mass: 40.078000
- symbol: Ca # 64
coordinates: [ 0.3638305100000000, 0.9133133200000000, 0.5677133500000000 ]
mass: 40.078000
- symbol: Ca # 65
coordinates: [ 0.3638305100000000, 0.5866866800000000, 0.5677133500000000 ]
mass: 40.078000
- symbol: Ca # 66
coordinates: [ 0.8638305100000000, 0.9133133200000000, 0.9322866500000000 ]
mass: 40.078000
- symbol: Ca # 67
coordinates: [ 0.1361694900000000, 0.4133133200000000, 0.0677133500000000 ]
mass: 40.078000
- symbol: Ca # 68
coordinates: [ 0.6361694900000000, 0.0866866800000000, 0.4322866500000000 ]
mass: 40.078000
- symbol: Ca # 69
coordinates: [ 0.8564337200000000, 0.5966307400000000, 0.3407874300000000 ]
mass: 40.078000
- symbol: Ca # 70
coordinates: [ 0.3564337200000000, 0.9033692600000000, 0.1592125700000000 ]
mass: 40.078000
- symbol: Ca # 71
coordinates: [ 0.6435662800000000, 0.4033692600000000, 0.8407874300000000 ]
mass: 40.078000
- symbol: Ca # 72
coordinates: [ 0.1435662800000000, 0.0966307400000000, 0.6592125700000000 ]
mass: 40.078000
- symbol: Ca # 73
coordinates: [ 0.1435662800000000, 0.4033692600000000, 0.6592125700000000 ]
mass: 40.078000
- symbol: Ca # 74
coordinates: [ 0.6435662800000000, 0.0966307400000000, 0.8407874300000000 ]
mass: 40.078000
- symbol: Ca # 75
coordinates: [ 0.3564337200000000, 0.5966307400000000, 0.1592125700000000 ]
mass: 40.078000
- symbol: Ca # 76
coordinates: [ 0.8564337200000000, 0.9033692600000000, 0.3407874300000000 ]
mass: 40.078000
- symbol: Ca # 77
coordinates: [ 0.0487309600000000, 0.7500000000000000, 0.6900137800000000 ]
mass: 40.078000
- symbol: Ca # 78
coordinates: [ 0.5487309600000000, 0.7500000000000000, 0.8099862200000000 ]
mass: 40.078000
- symbol: Ca # 79
coordinates: [ 0.4512690400000000, 0.2500000000000000, 0.1900137800000000 ]
mass: 40.078000
- symbol: Ca # 80
coordinates: [ 0.9512690400000000, 0.2500000000000000, 0.3099862200000000 ]
mass: 40.078000
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
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.