Materials id 559384 / BaNaNdSi2O7 / Pbca (61)

Phonon band structure

../../_images/mp-559384-band.png

Phonon DOS

../../_images/mp-559384-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-559384-tprops.png

POSCAR.yaml

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

lattice:
- [     9.3304868699999997,     0.0000000000000000,     0.0000000000000000 ] # a
- [     0.0000000000000000,    14.1696542599999997,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,    10.5261883500000000 ] # c
points:
- symbol: Ba # 1
  coordinates: [  0.0838307700000000,  0.8952202100000000,  0.8210813900000000 ]
  mass: 137.327000
- symbol: Ba # 2
  coordinates: [  0.5838307700000001,  0.8952202100000000,  0.6789186100000000 ]
  mass: 137.327000
- symbol: Ba # 3
  coordinates: [  0.9161692299999999,  0.3952202100000000,  0.6789186100000000 ]
  mass: 137.327000
- symbol: Ba # 4
  coordinates: [  0.4161692300000000,  0.3952202100000000,  0.8210813900000000 ]
  mass: 137.327000
- symbol: Ba # 5
  coordinates: [  0.4161692300000000,  0.1047797900000000,  0.3210813900000000 ]
  mass: 137.327000
- symbol: Ba # 6
  coordinates: [  0.9161692299999999,  0.1047797900000000,  0.1789186100000000 ]
  mass: 137.327000
- symbol: Ba # 7
  coordinates: [  0.0838307700000000,  0.6047797900000000,  0.3210813900000000 ]
  mass: 137.327000
- symbol: Ba # 8
  coordinates: [  0.5838307700000001,  0.6047797900000000,  0.1789186100000000 ]
  mass: 137.327000
- symbol: Na # 9
  coordinates: [  0.5610987500000000,  0.1948980200000000,  0.5871404000000000 ]
  mass: 22.989769
- symbol: Na # 10
  coordinates: [  0.4389012500000000,  0.8051019800000000,  0.4128596000000000 ]
  mass: 22.989769
- symbol: Na # 11
  coordinates: [  0.9389012500000000,  0.6948980200000000,  0.5871404000000000 ]
  mass: 22.989769
- symbol: Na # 12
  coordinates: [  0.4389012500000000,  0.6948980200000000,  0.9128596000000000 ]
  mass: 22.989769
- symbol: Na # 13
  coordinates: [  0.5610987500000000,  0.3051019800000000,  0.0871404000000000 ]
  mass: 22.989769
- symbol: Na # 14
  coordinates: [  0.0610987500000000,  0.1948980200000000,  0.9128596000000000 ]
  mass: 22.989769
- symbol: Na # 15
  coordinates: [  0.0610987500000000,  0.3051019800000000,  0.4128596000000000 ]
  mass: 22.989769
- symbol: Na # 16
  coordinates: [  0.9389012500000000,  0.8051019800000000,  0.0871404000000000 ]
  mass: 22.989769
- symbol: Nd # 17
  coordinates: [  0.8994675600000001,  0.3964146500000000,  0.0825017000000000 ]
  mass: 144.242000
- symbol: Nd # 18
  coordinates: [  0.1005324400000000,  0.6035853500000000,  0.9174983000000000 ]
  mass: 144.242000
- symbol: Nd # 19
  coordinates: [  0.8994675600000001,  0.1035853500000000,  0.5825017000000000 ]
  mass: 144.242000
- symbol: Nd # 20
  coordinates: [  0.6005324399999999,  0.8964146500000000,  0.0825017000000000 ]
  mass: 144.242000
- symbol: Nd # 21
  coordinates: [  0.6005324399999999,  0.6035853500000000,  0.5825017000000000 ]
  mass: 144.242000
- symbol: Nd # 22
  coordinates: [  0.3994675600000000,  0.1035853500000000,  0.9174983000000000 ]
  mass: 144.242000
- symbol: Nd # 23
  coordinates: [  0.3994675600000000,  0.3964146500000000,  0.4174983000000000 ]
  mass: 144.242000
- symbol: Nd # 24
  coordinates: [  0.1005324400000000,  0.8964146500000000,  0.4174983000000000 ]
  mass: 144.242000
- symbol: Si # 25
  coordinates: [  0.2803855800000000,  0.4838214000000000,  0.1055604300000000 ]
  mass: 28.085500
- symbol: Si # 26
  coordinates: [  0.7196144200000000,  0.9838214000000000,  0.3944395700000000 ]
  mass: 28.085500
- symbol: Si # 27
  coordinates: [  0.7536225300000000,  0.7233503900000000,  0.8524817500000000 ]
  mass: 28.085500
- symbol: Si # 28
  coordinates: [  0.2196144200000000,  0.9838214000000000,  0.1055604300000000 ]
  mass: 28.085500
- symbol: Si # 29
  coordinates: [  0.2196144200000000,  0.5161786000000000,  0.6055604300000000 ]
  mass: 28.085500
- symbol: Si # 30
  coordinates: [  0.7803855800000000,  0.4838214000000000,  0.3944395700000000 ]
  mass: 28.085500
- symbol: Si # 31
  coordinates: [  0.2536225300000000,  0.7233503900000000,  0.6475182500000000 ]
  mass: 28.085500
- symbol: Si # 32
  coordinates: [  0.2463774700000000,  0.2766496100000000,  0.1475182500000000 ]
  mass: 28.085500
- symbol: Si # 33
  coordinates: [  0.7196144200000000,  0.5161786000000000,  0.8944395700000000 ]
  mass: 28.085500
- symbol: Si # 34
  coordinates: [  0.7463774700000000,  0.2766496100000000,  0.3524817500000000 ]
  mass: 28.085500
- symbol: Si # 35
  coordinates: [  0.2803855800000000,  0.0161786000000000,  0.6055604300000000 ]
  mass: 28.085500
- symbol: Si # 36
  coordinates: [  0.7536225300000000,  0.7766496100000000,  0.3524817500000000 ]
  mass: 28.085500
- symbol: Si # 37
  coordinates: [  0.2463774700000000,  0.2233503900000000,  0.6475182500000000 ]
  mass: 28.085500
- symbol: Si # 38
  coordinates: [  0.2536225300000000,  0.7766496100000000,  0.1475182500000000 ]
  mass: 28.085500
- symbol: Si # 39
  coordinates: [  0.7463774700000000,  0.2233503900000000,  0.8524817500000000 ]
  mass: 28.085500
- symbol: Si # 40
  coordinates: [  0.7803855800000000,  0.0161786000000000,  0.8944395700000000 ]
  mass: 28.085500
- symbol: O  # 41
  coordinates: [  0.1050117700000000,  0.0082633000000000,  0.5994577100000000 ]
  mass: 15.999400
- symbol: O  # 42
  coordinates: [  0.2651755700000000,  0.2870779900000000,  0.3011159000000000 ]
  mass: 15.999400
- symbol: O  # 43
  coordinates: [  0.5777926900000000,  0.2296037600000000,  0.8918216000000000 ]
  mass: 15.999400
- symbol: O  # 44
  coordinates: [  0.1564554200000000,  0.0456745500000000,  0.9877683800000000 ]
  mass: 15.999400
- symbol: O  # 45
  coordinates: [  0.8525605100000000,  0.1927109100000000,  0.4001148500000000 ]
  mass: 15.999400
- symbol: O  # 46
  coordinates: [  0.7651755700000000,  0.2129220100000000,  0.6988841000000000 ]
  mass: 15.999400
- symbol: O  # 47
  coordinates: [  0.6766237400000000,  0.8711690100000000,  0.4239256900000000 ]
  mass: 15.999400
- symbol: O  # 48
  coordinates: [  0.3410390900000000,  0.9894153700000000,  0.7461765600000000 ]
  mass: 15.999400
- symbol: O  # 49
  coordinates: [  0.3525605100000000,  0.3072890900000000,  0.5998851500000000 ]
  mass: 15.999400
- symbol: O  # 50
  coordinates: [  0.9222073100000000,  0.7296037600000000,  0.8918216000000000 ]
  mass: 15.999400
- symbol: O  # 51
  coordinates: [  0.5777926900000000,  0.2703962400000000,  0.3918216000000000 ]
  mass: 15.999400
- symbol: O  # 52
  coordinates: [  0.3949882300000000,  0.9917367000000000,  0.0994577100000000 ]
  mass: 15.999400
- symbol: O  # 53
  coordinates: [  0.3435445800000000,  0.9543254500000000,  0.4877683800000000 ]
  mass: 15.999400
- symbol: O  # 54
  coordinates: [  0.3949882300000000,  0.5082633000000000,  0.5994577100000000 ]
  mass: 15.999400
- symbol: O  # 55
  coordinates: [  0.3410390900000000,  0.5105846300000000,  0.2461765600000000 ]
  mass: 15.999400
- symbol: O  # 56
  coordinates: [  0.6766237400000000,  0.6288309900000000,  0.9239256900000000 ]
  mass: 15.999400
- symbol: O  # 57
  coordinates: [  0.1474394900000000,  0.8072890900000000,  0.5998851500000000 ]
  mass: 15.999400
- symbol: O  # 58
  coordinates: [  0.8410390900000000,  0.5105846300000000,  0.2538234400000000 ]
  mass: 15.999400
- symbol: O  # 59
  coordinates: [  0.1564554200000000,  0.4543254500000000,  0.4877683800000000 ]
  mass: 15.999400
- symbol: O  # 60
  coordinates: [  0.8525605100000000,  0.3072890900000000,  0.9001148500000000 ]
  mass: 15.999400
- symbol: O  # 61
  coordinates: [  0.2348244300000000,  0.7129220100000000,  0.8011159000000000 ]
  mass: 15.999400
- symbol: O  # 62
  coordinates: [  0.2651755700000000,  0.2129220100000000,  0.8011159000000000 ]
  mass: 15.999400
- symbol: O  # 63
  coordinates: [  0.6564554200000000,  0.0456745500000000,  0.5122316200000000 ]
  mass: 15.999400
- symbol: O  # 64
  coordinates: [  0.1474394900000000,  0.6927109100000000,  0.0998851500000000 ]
  mass: 15.999400
- symbol: O  # 65
  coordinates: [  0.8435445800000000,  0.5456745500000000,  0.5122316200000000 ]
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- symbol: O  # 66
  coordinates: [  0.6474394900000000,  0.8072890900000000,  0.9001148500000000 ]
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- symbol: O  # 67
  coordinates: [  0.8233762600000000,  0.3711690100000000,  0.4239256900000000 ]
  mass: 15.999400
- symbol: O  # 68
  coordinates: [  0.7348244300000000,  0.7129220100000000,  0.6988841000000000 ]
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- symbol: O  # 69
  coordinates: [  0.8949882300000001,  0.5082633000000000,  0.9005422900000000 ]
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- symbol: O  # 70
  coordinates: [  0.1766237400000000,  0.8711690100000000,  0.0760743100000000 ]
  mass: 15.999400
- symbol: O  # 71
  coordinates: [  0.1050117700000000,  0.4917367000000000,  0.0994577100000000 ]
  mass: 15.999400
- symbol: O  # 72
  coordinates: [  0.1589609100000000,  0.0105846300000000,  0.2461765600000000 ]
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- symbol: O  # 73
  coordinates: [  0.6050117699999999,  0.4917367000000000,  0.4005422900000000 ]
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- symbol: O  # 74
  coordinates: [  0.3233762600000000,  0.3711690100000000,  0.0760743100000000 ]
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- symbol: O  # 75
  coordinates: [  0.0777926900000000,  0.2296037600000000,  0.6081784000000000 ]
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- symbol: O  # 76
  coordinates: [  0.7651755700000000,  0.2870779900000000,  0.1988841000000000 ]
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- symbol: O  # 77
  coordinates: [  0.7348244300000000,  0.7870779900000000,  0.1988841000000000 ]
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- symbol: O  # 78
  coordinates: [  0.1589609100000000,  0.4894153700000000,  0.7461765600000000 ]
  mass: 15.999400
- symbol: O  # 79
  coordinates: [  0.6564554200000000,  0.4543254500000000,  0.0122316200000000 ]
  mass: 15.999400
- symbol: O  # 80
  coordinates: [  0.3233762600000000,  0.1288309900000000,  0.5760743100000000 ]
  mass: 15.999400
- symbol: O  # 81
  coordinates: [  0.0777926900000000,  0.2703962400000000,  0.1081784000000000 ]
  mass: 15.999400
- symbol: O  # 82
  coordinates: [  0.2348244300000000,  0.7870779900000000,  0.3011159000000000 ]
  mass: 15.999400
- symbol: O  # 83
  coordinates: [  0.6474394900000000,  0.6927109100000000,  0.4001148500000000 ]
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- symbol: O  # 84
  coordinates: [  0.6589609100000000,  0.4894153700000000,  0.7538234400000000 ]
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- symbol: O  # 85
  coordinates: [  0.3525605100000000,  0.1927109100000000,  0.0998851500000000 ]
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- symbol: O  # 86
  coordinates: [  0.6589609100000000,  0.0105846300000000,  0.2538234400000000 ]
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- symbol: O  # 87
  coordinates: [  0.3435445800000000,  0.5456745500000000,  0.9877683800000000 ]
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- symbol: O  # 88
  coordinates: [  0.8949882300000001,  0.9917367000000000,  0.4005422900000000 ]
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- symbol: O  # 89
  coordinates: [  0.9222073100000000,  0.7703962400000000,  0.3918216000000000 ]
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- symbol: O  # 90
  coordinates: [  0.4222073100000000,  0.7296037600000000,  0.6081784000000000 ]
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- symbol: O  # 91
  coordinates: [  0.1766237400000000,  0.6288309900000000,  0.5760743100000000 ]
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- symbol: O  # 92
  coordinates: [  0.6050117699999999,  0.0082633000000000,  0.9005422900000000 ]
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- symbol: O  # 93
  coordinates: [  0.8233762600000000,  0.1288309900000000,  0.9239256900000000 ]
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- symbol: O  # 94
  coordinates: [  0.8435445800000000,  0.9543254500000000,  0.0122316200000000 ]
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- symbol: O  # 95
  coordinates: [  0.4222073100000000,  0.7703962400000000,  0.1081784000000000 ]
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- symbol: O  # 96
  coordinates: [  0.8410390900000000,  0.9894153700000000,  0.7538234400000000 ]
  mass: 15.999400
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