Materials id 14401 / NaCaPO4 / Pna2_1 (33)

Phonon band structure

../../_images/mp-14401-band.png

Phonon DOS

../../_images/mp-14401-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-14401-tprops.png

POSCAR.yaml

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

lattice:
- [    20.2940766299999993,     0.0000000000000000,     0.0000000000000000 ] # a
- [     0.0000000000000000,     9.0895752400000003,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,     5.4010913599999997 ] # c
points:
- symbol: O  # 1
  coordinates: [  0.5819816799999999,  0.1925491800000000,  0.0510967100000000 ]
  mass: 15.999400
- symbol: O  # 2
  coordinates: [  0.4180183200000000,  0.8074508200000000,  0.5510967100000000 ]
  mass: 15.999400
- symbol: O  # 3
  coordinates: [  0.0819816800000000,  0.3074508200000000,  0.0510967100000000 ]
  mass: 15.999400
- symbol: O  # 4
  coordinates: [  0.9180183200000001,  0.6925491800000000,  0.5510967100000000 ]
  mass: 15.999400
- symbol: O  # 5
  coordinates: [  0.6053547600000000,  0.1583515700000000,  0.5115566600000000 ]
  mass: 15.999400
- symbol: O  # 6
  coordinates: [  0.3946452400000000,  0.8416484300000000,  0.0115566600000000 ]
  mass: 15.999400
- symbol: O  # 7
  coordinates: [  0.1053547600000000,  0.3416484300000000,  0.5115566600000000 ]
  mass: 15.999400
- symbol: O  # 8
  coordinates: [  0.8946452400000000,  0.6583515700000000,  0.0115566600000000 ]
  mass: 15.999400
- symbol: O  # 9
  coordinates: [  0.6095676100000000,  0.9395692700000000,  0.2193781500000000 ]
  mass: 15.999400
- symbol: O  # 10
  coordinates: [  0.3904323900000000,  0.0604307300000000,  0.7193781500000000 ]
  mass: 15.999400
- symbol: O  # 11
  coordinates: [  0.1095676100000000,  0.5604307300000000,  0.2193781500000000 ]
  mass: 15.999400
- symbol: O  # 12
  coordinates: [  0.8904323900000000,  0.4395692700000000,  0.7193781500000000 ]
  mass: 15.999400
- symbol: O  # 13
  coordinates: [  0.5015512700000000,  0.0581537500000000,  0.3368130700000000 ]
  mass: 15.999400
- symbol: O  # 14
  coordinates: [  0.4984487300000000,  0.9418462500000000,  0.8368130700000000 ]
  mass: 15.999400
- symbol: O  # 15
  coordinates: [  0.0015512700000000,  0.4418462500000000,  0.3368130700000000 ]
  mass: 15.999400
- symbol: O  # 16
  coordinates: [  0.9984487300000000,  0.5581537500000000,  0.8368130700000000 ]
  mass: 15.999400
- symbol: O  # 17
  coordinates: [  0.7743936700000000,  0.3540412000000000,  0.0381395600000000 ]
  mass: 15.999400
- symbol: O  # 18
  coordinates: [  0.2256063300000000,  0.6459588000000001,  0.5381395600000000 ]
  mass: 15.999400
- symbol: O  # 19
  coordinates: [  0.2743936700000000,  0.1459588000000000,  0.0381395600000000 ]
  mass: 15.999400
- symbol: O  # 20
  coordinates: [  0.7256063300000000,  0.8540411999999999,  0.5381395600000000 ]
  mass: 15.999400
- symbol: O  # 21
  coordinates: [  0.9219834500000000,  0.1662891400000000,  0.4886749700000000 ]
  mass: 15.999400
- symbol: O  # 22
  coordinates: [  0.7521038600000000,  0.3097259600000000,  0.4950692100000000 ]
  mass: 15.999400
- symbol: O  # 23
  coordinates: [  0.2521038600000000,  0.1902740400000000,  0.4950692100000000 ]
  mass: 15.999400
- symbol: O  # 24
  coordinates: [  0.7478961400000000,  0.8097259600000000,  0.9950692100000000 ]
  mass: 15.999400
- symbol: O  # 25
  coordinates: [  0.7747665900000000,  0.5686916000000000,  0.3366327700000000 ]
  mass: 15.999400
- symbol: O  # 26
  coordinates: [  0.2252334100000000,  0.4313084000000000,  0.8366327700000000 ]
  mass: 15.999400
- symbol: O  # 27
  coordinates: [  0.2747665900000000,  0.9313084000000000,  0.3366327700000000 ]
  mass: 15.999400
- symbol: O  # 28
  coordinates: [  0.7252334100000000,  0.0686916000000000,  0.8366327700000000 ]
  mass: 15.999400
- symbol: O  # 29
  coordinates: [  0.6687096600000000,  0.4410520900000000,  0.2154372400000000 ]
  mass: 15.999400
- symbol: O  # 30
  coordinates: [  0.3312903400000000,  0.5589479100000000,  0.7154372400000000 ]
  mass: 15.999400
- symbol: O  # 31
  coordinates: [  0.1687096600000000,  0.0589479100000000,  0.2154372400000000 ]
  mass: 15.999400
- symbol: O  # 32
  coordinates: [  0.8312903400000000,  0.9410520900000000,  0.7154372400000000 ]
  mass: 15.999400
- symbol: O  # 33
  coordinates: [  0.9284829300000000,  0.1865575800000000,  0.0214877000000000 ]
  mass: 15.999400
- symbol: O  # 34
  coordinates: [  0.0715170700000000,  0.8134424200000000,  0.5214877000000000 ]
  mass: 15.999400
- symbol: O  # 35
  coordinates: [  0.4284829300000000,  0.3134424200000000,  0.0214877000000000 ]
  mass: 15.999400
- symbol: O  # 36
  coordinates: [  0.5715170700000000,  0.6865575800000000,  0.5214877000000000 ]
  mass: 15.999400
- symbol: O  # 37
  coordinates: [  0.6668963400000000,  0.5550430800000000,  0.7151726200000000 ]
  mass: 15.999400
- symbol: O  # 38
  coordinates: [  0.3331036600000000,  0.4449569200000000,  0.2151726200000000 ]
  mass: 15.999400
- symbol: O  # 39
  coordinates: [  0.1668963400000000,  0.9449569200000000,  0.7151726200000000 ]
  mass: 15.999400
- symbol: O  # 40
  coordinates: [  0.8331036600000000,  0.0550430800000000,  0.2151726200000000 ]
  mass: 15.999400
- symbol: O  # 41
  coordinates: [  0.5542369200000000,  0.4390976100000000,  0.7313453800000000 ]
  mass: 15.999400
- symbol: O  # 42
  coordinates: [  0.4457630800000000,  0.5609023900000000,  0.2313453800000000 ]
  mass: 15.999400
- symbol: O  # 43
  coordinates: [  0.0542369200000000,  0.0609023900000000,  0.7313453800000000 ]
  mass: 15.999400
- symbol: O  # 44
  coordinates: [  0.9457630800000000,  0.9390976100000000,  0.2313453800000000 ]
  mass: 15.999400
- symbol: O  # 45
  coordinates: [  0.5780165500000000,  0.6662891399999999,  0.9886749700000000 ]
  mass: 15.999400
- symbol: O  # 46
  coordinates: [  0.4219834500000000,  0.3337108600000000,  0.4886749700000000 ]
  mass: 15.999400
- symbol: O  # 47
  coordinates: [  0.0780165500000000,  0.8337108600000001,  0.9886749700000000 ]
  mass: 15.999400
- symbol: O  # 48
  coordinates: [  0.2478961400000000,  0.6902740400000000,  0.9950692100000000 ]
  mass: 15.999400
- symbol: Na # 49
  coordinates: [  0.2222721200000000,  0.4257096700000000,  0.2870086900000000 ]
  mass: 22.989769
- symbol: Na # 50
  coordinates: [  0.9438409800000001,  0.9350089200000000,  0.7360590299999999 ]
  mass: 22.989769
- symbol: Na # 51
  coordinates: [  0.0561590200000000,  0.0649910800000000,  0.2360590300000000 ]
  mass: 22.989769
- symbol: Na # 52
  coordinates: [  0.4438409800000000,  0.5649910800000000,  0.7360590299999999 ]
  mass: 22.989769
- symbol: Na # 53
  coordinates: [  0.5561590199999999,  0.4350089200000000,  0.2360590300000000 ]
  mass: 22.989769
- symbol: Na # 54
  coordinates: [  0.7777278800000000,  0.5742903300000000,  0.7870086900000000 ]
  mass: 22.989769
- symbol: Na # 55
  coordinates: [  0.2777278800000000,  0.9257096700000000,  0.7870086900000000 ]
  mass: 22.989769
- symbol: Na # 56
  coordinates: [  0.7222721200000000,  0.0742903300000000,  0.2870086900000000 ]
  mass: 22.989769
- symbol: Na # 57
  coordinates: [  0.6094080100000000,  0.9246710800000000,  0.7665356000000000 ]
  mass: 22.989769
- symbol: Na # 58
  coordinates: [  0.3905919900000000,  0.0753289200000000,  0.2665356000000000 ]
  mass: 22.989769
- symbol: Na # 59
  coordinates: [  0.1094080100000000,  0.5753289200000000,  0.7665356000000000 ]
  mass: 22.989769
- symbol: Na # 60
  coordinates: [  0.8905919900000000,  0.4246710800000000,  0.2665356000000000 ]
  mass: 22.989769
- symbol: P  # 61
  coordinates: [  0.5747388200000000,  0.0876734400000000,  0.2756955600000000 ]
  mass: 30.973762
- symbol: P  # 62
  coordinates: [  0.4072069400000000,  0.4130336200000000,  0.2408580400000000 ]
  mass: 30.973762
- symbol: P  # 63
  coordinates: [  0.0927930600000000,  0.9130336200000000,  0.7408580400000000 ]
  mass: 30.973762
- symbol: P  # 64
  coordinates: [  0.9072069400000000,  0.0869663800000000,  0.2408580400000000 ]
  mass: 30.973762
- symbol: P  # 65
  coordinates: [  0.7577095800000000,  0.9178546300000000,  0.7758179700000000 ]
  mass: 30.973762
- symbol: P  # 66
  coordinates: [  0.2422904200000000,  0.0821453700000000,  0.2758179700000000 ]
  mass: 30.973762
- symbol: P  # 67
  coordinates: [  0.5927930600000000,  0.5869663800000000,  0.7408580400000000 ]
  mass: 30.973762
- symbol: P  # 68
  coordinates: [  0.2577095800000000,  0.5821453700000000,  0.7758179700000000 ]
  mass: 30.973762
- symbol: P  # 69
  coordinates: [  0.7422904200000000,  0.4178546300000000,  0.2758179700000000 ]
  mass: 30.973762
- symbol: P  # 70
  coordinates: [  0.9252611800000000,  0.5876734400000000,  0.7756955600000000 ]
  mass: 30.973762
- symbol: P  # 71
  coordinates: [  0.0747388200000000,  0.4123265600000000,  0.2756955600000000 ]
  mass: 30.973762
- symbol: P  # 72
  coordinates: [  0.4252611800000000,  0.9123265600000000,  0.7756955600000000 ]
  mass: 30.973762
- symbol: Ca # 73
  coordinates: [  0.8344516199999999,  0.7980602600000000,  0.2962960900000000 ]
  mass: 40.078000
- symbol: Ca # 74
  coordinates: [  0.1655483800000000,  0.2019397400000000,  0.7962960900000000 ]
  mass: 40.078000
- symbol: Ca # 75
  coordinates: [  0.3344516200000000,  0.7019397400000000,  0.2962960900000000 ]
  mass: 40.078000
- symbol: Ca # 76
  coordinates: [  0.6655483800000001,  0.2980602600000000,  0.7962960900000000 ]
  mass: 40.078000
- symbol: Ca # 77
  coordinates: [  0.6683164000000000,  0.7049862500000000,  0.2735324300000000 ]
  mass: 40.078000
- symbol: Ca # 78
  coordinates: [  0.3316836000000000,  0.2950137500000000,  0.7735324300000000 ]
  mass: 40.078000
- symbol: Ca # 79
  coordinates: [  0.1683164000000000,  0.7950137500000000,  0.2735324300000000 ]
  mass: 40.078000
- symbol: Ca # 80
  coordinates: [  0.8316836000000000,  0.2049862500000000,  0.7735324300000000 ]
  mass: 40.078000
- symbol: Ca # 81
  coordinates: [  0.5014849700000000,  0.7993865800000000,  0.2340926200000000 ]
  mass: 40.078000
- symbol: Ca # 82
  coordinates: [  0.4985150300000000,  0.2006134200000000,  0.7340926200000000 ]
  mass: 40.078000
- symbol: Ca # 83
  coordinates: [  0.0014849700000000,  0.7006134200000000,  0.2340926200000000 ]
  mass: 40.078000
- symbol: Ca # 84
  coordinates: [  0.9985150300000000,  0.2993865800000000,  0.7340926200000000 ]
  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
- 81
- 82
- 83
- 84

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