Materials id 7656 / Na5GaO4 / Pbca (61)

Phonon band structure

../../_images/mp-7656-band.png

Phonon DOS

../../_images/mp-7656-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-7656-tprops.png

POSCAR.yaml

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

lattice:
- [     5.9374344199999998,     0.0000000000000000,     0.0000000000000000 ] # a
- [     0.0000000000000000,    17.9777377200000004,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,    10.3014744999999994 ] # c
points:
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  mass: 15.999400
- symbol: O  # 2
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- symbol: O  # 3
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- symbol: O  # 4
  coordinates: [  0.1393923600000000,  0.3792147400000000,  0.9518781100000000 ]
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- symbol: O  # 5
  coordinates: [  0.1393923600000000,  0.1207852600000000,  0.4518781100000000 ]
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- symbol: O  # 6
  coordinates: [  0.6393923600000000,  0.3792147400000000,  0.5481218900000000 ]
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- symbol: O  # 7
  coordinates: [  0.3606076400000000,  0.8792147400000000,  0.9518781100000000 ]
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- symbol: O  # 8
  coordinates: [  0.8606076400000000,  0.6207852600000000,  0.0481218900000000 ]
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- symbol: O  # 9
  coordinates: [  0.8037879500000000,  0.9543011900000000,  0.8690253400000000 ]
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- symbol: O  # 10
  coordinates: [  0.3037879500000000,  0.5456988100000000,  0.1309746600000000 ]
  mass: 15.999400
- symbol: O  # 11
  coordinates: [  0.6962120500000000,  0.0456988100000000,  0.3690253400000000 ]
  mass: 15.999400
- symbol: O  # 12
  coordinates: [  0.1962120500000000,  0.4543011900000000,  0.6309746600000000 ]
  mass: 15.999400
- symbol: O  # 13
  coordinates: [  0.1962120500000000,  0.0456988100000000,  0.1309746600000000 ]
  mass: 15.999400
- symbol: O  # 14
  coordinates: [  0.6962120500000000,  0.4543011900000000,  0.8690253400000000 ]
  mass: 15.999400
- symbol: O  # 15
  coordinates: [  0.3037879500000000,  0.9543011900000000,  0.6309746600000000 ]
  mass: 15.999400
- symbol: O  # 16
  coordinates: [  0.8037879500000000,  0.5456988100000000,  0.3690253400000000 ]
  mass: 15.999400
- symbol: O  # 17
  coordinates: [  0.7355230400000000,  0.2882586000000000,  0.8742810000000000 ]
  mass: 15.999400
- symbol: O  # 18
  coordinates: [  0.2355230400000000,  0.2117414000000000,  0.1257190000000000 ]
  mass: 15.999400
- symbol: O  # 19
  coordinates: [  0.7644769600000000,  0.7117414000000000,  0.3742810000000000 ]
  mass: 15.999400
- symbol: O  # 20
  coordinates: [  0.2644769600000000,  0.7882586000000000,  0.6257190000000000 ]
  mass: 15.999400
- symbol: O  # 21
  coordinates: [  0.2644769600000000,  0.7117414000000000,  0.1257190000000000 ]
  mass: 15.999400
- symbol: O  # 22
  coordinates: [  0.7644769600000000,  0.7882586000000000,  0.8742810000000000 ]
  mass: 15.999400
- symbol: O  # 23
  coordinates: [  0.2355230400000000,  0.2882586000000000,  0.6257190000000000 ]
  mass: 15.999400
- symbol: O  # 24
  coordinates: [  0.7355230400000000,  0.2117414000000000,  0.3742810000000000 ]
  mass: 15.999400
- symbol: O  # 25
  coordinates: [  0.7385335600000000,  0.1253188900000000,  0.6352293000000000 ]
  mass: 15.999400
- symbol: O  # 26
  coordinates: [  0.2385335600000000,  0.3746811100000000,  0.3647707000000000 ]
  mass: 15.999400
- symbol: O  # 27
  coordinates: [  0.7614664400000000,  0.8746811100000000,  0.1352293000000000 ]
  mass: 15.999400
- symbol: O  # 28
  coordinates: [  0.2614664400000000,  0.6253188900000000,  0.8647707000000000 ]
  mass: 15.999400
- symbol: O  # 29
  coordinates: [  0.2614664400000000,  0.8746811100000000,  0.3647707000000000 ]
  mass: 15.999400
- symbol: O  # 30
  coordinates: [  0.7614664400000000,  0.6253188900000000,  0.6352293000000000 ]
  mass: 15.999400
- symbol: O  # 31
  coordinates: [  0.2385335600000000,  0.1253188900000000,  0.8647707000000000 ]
  mass: 15.999400
- symbol: O  # 32
  coordinates: [  0.7385335600000000,  0.3746811100000000,  0.1352293000000000 ]
  mass: 15.999400
- symbol: Na # 33
  coordinates: [  0.9246336200000000,  0.3598568800000000,  0.6998143700000000 ]
  mass: 22.989769
- symbol: Na # 34
  coordinates: [  0.4246336200000000,  0.1401431200000000,  0.3001856300000000 ]
  mass: 22.989769
- symbol: Na # 35
  coordinates: [  0.5753663800000000,  0.6401431200000000,  0.1998143700000000 ]
  mass: 22.989769
- symbol: Na # 36
  coordinates: [  0.0753663800000000,  0.8598568800000000,  0.8001856300000000 ]
  mass: 22.989769
- symbol: Na # 37
  coordinates: [  0.0753663800000000,  0.6401431200000000,  0.3001856300000000 ]
  mass: 22.989769
- symbol: Na # 38
  coordinates: [  0.5753663800000000,  0.8598568800000000,  0.6998143700000000 ]
  mass: 22.989769
- symbol: Na # 39
  coordinates: [  0.4246336200000000,  0.3598568800000000,  0.8001856300000000 ]
  mass: 22.989769
- symbol: Na # 40
  coordinates: [  0.9246336200000000,  0.1401431200000000,  0.1998143700000000 ]
  mass: 22.989769
- symbol: Na # 41
  coordinates: [  0.9102094300000000,  0.9976975300000001,  0.6623924400000000 ]
  mass: 22.989769
- symbol: Na # 42
  coordinates: [  0.4102094300000000,  0.5023024699999999,  0.3376075600000000 ]
  mass: 22.989769
- symbol: Na # 43
  coordinates: [  0.5897905700000000,  0.0023024700000000,  0.1623924400000000 ]
  mass: 22.989769
- symbol: Na # 44
  coordinates: [  0.0897905700000000,  0.4976975300000000,  0.8376075600000000 ]
  mass: 22.989769
- symbol: Na # 45
  coordinates: [  0.0897905700000000,  0.0023024700000000,  0.3376075600000000 ]
  mass: 22.989769
- symbol: Na # 46
  coordinates: [  0.5897905700000000,  0.4976975300000000,  0.6623924400000000 ]
  mass: 22.989769
- symbol: Na # 47
  coordinates: [  0.4102094300000000,  0.9976975300000001,  0.8376075600000000 ]
  mass: 22.989769
- symbol: Na # 48
  coordinates: [  0.9102094300000000,  0.5023024699999999,  0.1623924400000000 ]
  mass: 22.989769
- symbol: Na # 49
  coordinates: [  0.8956197800000000,  0.7484360900000000,  0.5801931100000000 ]
  mass: 22.989769
- symbol: Na # 50
  coordinates: [  0.3956197800000000,  0.7515639100000000,  0.4198068900000000 ]
  mass: 22.989769
- symbol: Na # 51
  coordinates: [  0.6043802200000000,  0.2515639100000000,  0.0801931100000000 ]
  mass: 22.989769
- symbol: Na # 52
  coordinates: [  0.1043802200000000,  0.2484360900000000,  0.9198068900000000 ]
  mass: 22.989769
- symbol: Na # 53
  coordinates: [  0.1043802200000000,  0.2515639100000000,  0.4198068900000000 ]
  mass: 22.989769
- symbol: Na # 54
  coordinates: [  0.6043802200000000,  0.2484360900000000,  0.5801931100000000 ]
  mass: 22.989769
- symbol: Na # 55
  coordinates: [  0.3956197800000000,  0.7484360900000000,  0.9198068900000000 ]
  mass: 22.989769
- symbol: Na # 56
  coordinates: [  0.8956197800000000,  0.7515639100000000,  0.0801931100000000 ]
  mass: 22.989769
- symbol: Na # 57
  coordinates: [  0.9188366700000000,  0.0648825900000000,  0.9399783000000000 ]
  mass: 22.989769
- symbol: Na # 58
  coordinates: [  0.4188366700000000,  0.4351174100000000,  0.0600217000000000 ]
  mass: 22.989769
- symbol: Na # 59
  coordinates: [  0.5811633300000000,  0.9351174100000000,  0.4399783000000000 ]
  mass: 22.989769
- symbol: Na # 60
  coordinates: [  0.0811633300000000,  0.5648825900000000,  0.5600217000000000 ]
  mass: 22.989769
- symbol: Na # 61
  coordinates: [  0.0811633300000000,  0.9351174100000000,  0.0600217000000000 ]
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- symbol: Na # 62
  coordinates: [  0.5811633300000000,  0.5648825900000000,  0.9399783000000000 ]
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- symbol: Na # 63
  coordinates: [  0.4188366700000000,  0.0648825900000000,  0.5600217000000000 ]
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- symbol: Na # 64
  coordinates: [  0.9188366700000000,  0.4351174100000000,  0.4399783000000000 ]
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- symbol: Na # 65
  coordinates: [  0.8930906700000000,  0.6714742500000001,  0.8274756599999999 ]
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- symbol: Na # 66
  coordinates: [  0.3930906700000000,  0.8285257499999999,  0.1725243400000000 ]
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- symbol: Na # 67
  coordinates: [  0.6069093300000000,  0.3285257500000000,  0.3274756600000000 ]
  mass: 22.989769
- symbol: Na # 68
  coordinates: [  0.1069093300000000,  0.1714742500000000,  0.6725243400000001 ]
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- symbol: Na # 69
  coordinates: [  0.1069093300000000,  0.3285257500000000,  0.1725243400000000 ]
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- symbol: Na # 70
  coordinates: [  0.6069093300000000,  0.1714742500000000,  0.8274756599999999 ]
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- symbol: Na # 71
  coordinates: [  0.3930906700000000,  0.6714742500000001,  0.6725243400000001 ]
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- symbol: Na # 72
  coordinates: [  0.8930906700000000,  0.8285257499999999,  0.3274756600000000 ]
  mass: 22.989769
- symbol: Ga # 73
  coordinates: [  0.8270713300000000,  0.3761364100000000,  0.9600465300000000 ]
  mass: 69.723000
- symbol: Ga # 74
  coordinates: [  0.3270713300000000,  0.1238635900000000,  0.0399534700000000 ]
  mass: 69.723000
- symbol: Ga # 75
  coordinates: [  0.6729286700000000,  0.6238635900000000,  0.4600465300000000 ]
  mass: 69.723000
- symbol: Ga # 76
  coordinates: [  0.1729286700000000,  0.8761364100000000,  0.5399534700000000 ]
  mass: 69.723000
- symbol: Ga # 77
  coordinates: [  0.1729286700000000,  0.6238635900000000,  0.0399534700000000 ]
  mass: 69.723000
- symbol: Ga # 78
  coordinates: [  0.6729286700000000,  0.8761364100000000,  0.9600465300000000 ]
  mass: 69.723000
- symbol: Ga # 79
  coordinates: [  0.3270713300000000,  0.3761364100000000,  0.5399534700000000 ]
  mass: 69.723000
- symbol: Ga # 80
  coordinates: [  0.8270713300000000,  0.1238635900000000,  0.4600465300000000 ]
  mass: 69.723000
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

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