Materials id 14493 / Na5InO4 / Pbca (61)

Phonon band structure

../../_images/mp-14493-band.png

Phonon DOS

../../_images/mp-14493-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-14493-tprops.png

POSCAR.yaml

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

lattice:
- [    10.5606366699999992,     0.0000000000000000,     0.0000000000000000 ] # a
- [     0.0000000000000000,    10.7688147700000005,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,    10.6989602099999992 ] # 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: [  0.4897157400000000,  0.5118400500000000,  0.7525680500000000 ]
  mass: 15.999400
- symbol: O  # 5
  coordinates: [  0.4897157400000000,  0.9881599500000000,  0.2525680500000000 ]
  mass: 15.999400
- symbol: O  # 6
  coordinates: [  0.9897157400000000,  0.5118400500000000,  0.7474319500000000 ]
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- symbol: O  # 7
  coordinates: [  0.0102842600000000,  0.0118400500000000,  0.7525680500000000 ]
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- symbol: O  # 8
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- symbol: O  # 9
  coordinates: [  0.2374469400000000,  0.5440752000000000,  0.5149133900000000 ]
  mass: 15.999400
- symbol: O  # 10
  coordinates: [  0.7374469400000000,  0.9559248000000000,  0.4850866100000000 ]
  mass: 15.999400
- symbol: O  # 11
  coordinates: [  0.2625530600000000,  0.4559248000000000,  0.0149133900000000 ]
  mass: 15.999400
- symbol: O  # 12
  coordinates: [  0.7625530600000000,  0.0440752000000000,  0.9850866100000000 ]
  mass: 15.999400
- symbol: O  # 13
  coordinates: [  0.7625530600000000,  0.4559248000000000,  0.4850866100000000 ]
  mass: 15.999400
- symbol: O  # 14
  coordinates: [  0.2625530600000000,  0.0440752000000000,  0.5149133900000000 ]
  mass: 15.999400
- symbol: O  # 15
  coordinates: [  0.7374469400000000,  0.5440752000000000,  0.9850866100000000 ]
  mass: 15.999400
- symbol: O  # 16
  coordinates: [  0.2374469400000000,  0.9559248000000000,  0.0149133900000000 ]
  mass: 15.999400
- symbol: O  # 17
  coordinates: [  0.7681312700000000,  0.2569641800000000,  0.2524100200000000 ]
  mass: 15.999400
- symbol: O  # 18
  coordinates: [  0.2681312700000000,  0.2430358200000000,  0.7475899800000000 ]
  mass: 15.999400
- symbol: O  # 19
  coordinates: [  0.7318687300000000,  0.7430358200000000,  0.7524100200000000 ]
  mass: 15.999400
- symbol: O  # 20
  coordinates: [  0.2318687300000000,  0.7569641800000000,  0.2475899800000000 ]
  mass: 15.999400
- symbol: O  # 21
  coordinates: [  0.2318687300000000,  0.7430358200000000,  0.7475899800000000 ]
  mass: 15.999400
- symbol: O  # 22
  coordinates: [  0.7318687300000000,  0.7569641800000000,  0.2524100200000000 ]
  mass: 15.999400
- symbol: O  # 23
  coordinates: [  0.2681312700000000,  0.2569641800000000,  0.2475899800000000 ]
  mass: 15.999400
- symbol: O  # 24
  coordinates: [  0.7681312700000000,  0.2430358200000000,  0.7524100200000000 ]
  mass: 15.999400
- symbol: O  # 25
  coordinates: [  0.9997452300000000,  0.2557718900000000,  0.4563879500000000 ]
  mass: 15.999400
- symbol: O  # 26
  coordinates: [  0.4997452300000000,  0.2442281100000000,  0.5436120500000000 ]
  mass: 15.999400
- symbol: O  # 27
  coordinates: [  0.5002547700000000,  0.7442281100000000,  0.9563879500000000 ]
  mass: 15.999400
- symbol: O  # 28
  coordinates: [  0.0002547700000000,  0.7557718900000000,  0.0436120500000000 ]
  mass: 15.999400
- symbol: O  # 29
  coordinates: [  0.0002547700000000,  0.7442281100000000,  0.5436120500000000 ]
  mass: 15.999400
- symbol: O  # 30
  coordinates: [  0.5002547700000000,  0.7557718900000000,  0.4563879500000000 ]
  mass: 15.999400
- symbol: O  # 31
  coordinates: [  0.4997452300000000,  0.2557718900000000,  0.0436120500000000 ]
  mass: 15.999400
- symbol: O  # 32
  coordinates: [  0.9997452300000000,  0.2442281100000000,  0.9563879500000000 ]
  mass: 15.999400
- symbol: Na # 33
  coordinates: [  0.1033967500000000,  0.3382712900000000,  0.1191873800000000 ]
  mass: 22.989769
- symbol: Na # 34
  coordinates: [  0.6033967500000000,  0.1617287100000000,  0.8808126200000000 ]
  mass: 22.989769
- symbol: Na # 35
  coordinates: [  0.3966032500000000,  0.6617287100000000,  0.6191873800000000 ]
  mass: 22.989769
- symbol: Na # 36
  coordinates: [  0.8966032500000000,  0.8382712900000000,  0.3808126200000000 ]
  mass: 22.989769
- symbol: Na # 37
  coordinates: [  0.8966032500000000,  0.6617287100000000,  0.8808126200000000 ]
  mass: 22.989769
- symbol: Na # 38
  coordinates: [  0.3966032500000000,  0.8382712900000000,  0.1191873800000000 ]
  mass: 22.989769
- symbol: Na # 39
  coordinates: [  0.6033967500000000,  0.3382712900000000,  0.3808126200000000 ]
  mass: 22.989769
- symbol: Na # 40
  coordinates: [  0.1033967500000000,  0.1617287100000000,  0.6191873800000000 ]
  mass: 22.989769
- symbol: Na # 41
  coordinates: [  0.6432689600000000,  0.8966805000000000,  0.8870339500000000 ]
  mass: 22.989769
- symbol: Na # 42
  coordinates: [  0.1432689600000000,  0.6033195000000000,  0.1129660500000000 ]
  mass: 22.989769
- symbol: Na # 43
  coordinates: [  0.8567310400000000,  0.1033195000000000,  0.3870339500000000 ]
  mass: 22.989769
- symbol: Na # 44
  coordinates: [  0.3567310400000000,  0.3966805000000000,  0.6129660500000000 ]
  mass: 22.989769
- symbol: Na # 45
  coordinates: [  0.3567310400000000,  0.1033195000000000,  0.1129660500000000 ]
  mass: 22.989769
- symbol: Na # 46
  coordinates: [  0.8567310400000000,  0.3966805000000000,  0.8870339500000000 ]
  mass: 22.989769
- symbol: Na # 47
  coordinates: [  0.1432689600000000,  0.8966805000000000,  0.6129660500000000 ]
  mass: 22.989769
- symbol: Na # 48
  coordinates: [  0.6432689600000000,  0.6033195000000000,  0.3870339500000000 ]
  mass: 22.989769
- symbol: Na # 49
  coordinates: [  0.5945567000000000,  0.8526759300000000,  0.6242685800000000 ]
  mass: 22.989769
- symbol: Na # 50
  coordinates: [  0.0945567000000000,  0.6473240700000000,  0.3757314200000000 ]
  mass: 22.989769
- symbol: Na # 51
  coordinates: [  0.9054433000000000,  0.1473240700000000,  0.1242685800000000 ]
  mass: 22.989769
- symbol: Na # 52
  coordinates: [  0.4054433000000000,  0.3526759300000000,  0.8757314200000000 ]
  mass: 22.989769
- symbol: Na # 53
  coordinates: [  0.4054433000000000,  0.1473240700000000,  0.3757314200000000 ]
  mass: 22.989769
- symbol: Na # 54
  coordinates: [  0.9054433000000000,  0.3526759300000000,  0.6242685800000000 ]
  mass: 22.989769
- symbol: Na # 55
  coordinates: [  0.0945567000000000,  0.8526759300000000,  0.8757314200000000 ]
  mass: 22.989769
- symbol: Na # 56
  coordinates: [  0.5945567000000000,  0.6473240700000000,  0.1242685800000000 ]
  mass: 22.989769
- symbol: Na # 57
  coordinates: [  0.6666797600000000,  0.3827260700000000,  0.1064900600000000 ]
  mass: 22.989769
- symbol: Na # 58
  coordinates: [  0.1666797600000000,  0.1172739300000000,  0.8935099399999999 ]
  mass: 22.989769
- symbol: Na # 59
  coordinates: [  0.8333202400000000,  0.6172739300000000,  0.6064900600000001 ]
  mass: 22.989769
- symbol: Na # 60
  coordinates: [  0.3333202400000000,  0.8827260700000000,  0.3935099400000000 ]
  mass: 22.989769
- symbol: Na # 61
  coordinates: [  0.3333202400000000,  0.6172739300000000,  0.8935099399999999 ]
  mass: 22.989769
- symbol: Na # 62
  coordinates: [  0.8333202400000000,  0.8827260700000000,  0.1064900600000000 ]
  mass: 22.989769
- symbol: Na # 63
  coordinates: [  0.1666797600000000,  0.3827260700000000,  0.3935099400000000 ]
  mass: 22.989769
- symbol: Na # 64
  coordinates: [  0.6666797600000000,  0.1172739300000000,  0.6064900600000001 ]
  mass: 22.989769
- symbol: Na # 65
  coordinates: [  0.1322945000000000,  0.3819481300000000,  0.8492946700000000 ]
  mass: 22.989769
- symbol: Na # 66
  coordinates: [  0.6322945000000000,  0.1180518700000000,  0.1507053300000000 ]
  mass: 22.989769
- symbol: Na # 67
  coordinates: [  0.3677055000000000,  0.6180518699999999,  0.3492946700000000 ]
  mass: 22.989769
- symbol: Na # 68
  coordinates: [  0.8677055000000000,  0.8819481300000001,  0.6507053300000000 ]
  mass: 22.989769
- symbol: Na # 69
  coordinates: [  0.8677055000000000,  0.6180518699999999,  0.1507053300000000 ]
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- symbol: Na # 70
  coordinates: [  0.3677055000000000,  0.8819481300000001,  0.8492946700000000 ]
  mass: 22.989769
- symbol: Na # 71
  coordinates: [  0.6322945000000000,  0.3819481300000000,  0.6507053300000000 ]
  mass: 22.989769
- symbol: Na # 72
  coordinates: [  0.1322945000000000,  0.1180518700000000,  0.3492946700000000 ]
  mass: 22.989769
- symbol: In # 73
  coordinates: [  0.8849690700000000,  0.3781353200000000,  0.3523805200000000 ]
  mass: 114.818000
- symbol: In # 74
  coordinates: [  0.3849690700000000,  0.1218646800000000,  0.6476194800000000 ]
  mass: 114.818000
- symbol: In # 75
  coordinates: [  0.6150309300000000,  0.6218646799999999,  0.8523805200000000 ]
  mass: 114.818000
- symbol: In # 76
  coordinates: [  0.1150309300000000,  0.8781353200000001,  0.1476194800000000 ]
  mass: 114.818000
- symbol: In # 77
  coordinates: [  0.1150309300000000,  0.6218646799999999,  0.6476194800000000 ]
  mass: 114.818000
- symbol: In # 78
  coordinates: [  0.6150309300000000,  0.8781353200000001,  0.3523805200000000 ]
  mass: 114.818000
- symbol: In # 79
  coordinates: [  0.3849690700000000,  0.3781353200000000,  0.1476194800000000 ]
  mass: 114.818000
- symbol: In # 80
  coordinates: [  0.8849690700000000,  0.1218646800000000,  0.8523805200000000 ]
  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

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