Materials id 23165 / PtBr3 / R-3 (148)

Phonon band structure

../../_images/mp-23165-band.png

Phonon DOS

../../_images/mp-23165-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-23165-tprops.png

POSCAR.yaml

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

lattice:
- [    22.1824145799999997,    -0.0000000500000000,     0.0000000000000000 ] # a
- [   -11.0912072399999992,    19.2105345700000001,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,     9.0655258799999991 ] # c
points:
- symbol: Br # 1
  coordinates: [  0.8811982300000000,  0.1825116300000000,  0.3476207100000000 ]
  mass: 79.904000
- symbol: Br # 2
  coordinates: [  0.1508217000000000,  0.3653532800000000,  0.0142873800000000 ]
  mass: 79.904000
- symbol: Br # 3
  coordinates: [  0.9679800500000000,  0.4521351000000000,  0.6809540400000000 ]
  mass: 79.904000
- symbol: Br # 4
  coordinates: [  0.1188017700000000,  0.8174883700000000,  0.6523792899999999 ]
  mass: 79.904000
- symbol: Br # 5
  coordinates: [  0.8491783000000001,  0.6346467200000000,  0.9857126200000000 ]
  mass: 79.904000
- symbol: Br # 6
  coordinates: [  0.0320199500000000,  0.5478649000000000,  0.3190459600000000 ]
  mass: 79.904000
- symbol: Br # 7
  coordinates: [  0.1167059100000000,  0.7313878600000000,  0.3322228700000000 ]
  mass: 79.904000
- symbol: Br # 8
  coordinates: [  0.9352788100000000,  0.7186513900000000,  0.6655562000000000 ]
  mass: 79.904000
- symbol: Br # 9
  coordinates: [  0.9480152800000000,  0.5499607600000000,  0.9988895400000000 ]
  mass: 79.904000
- symbol: Br # 10
  coordinates: [  0.8832940900000000,  0.2686121400000000,  0.6677771300000001 ]
  mass: 79.904000
- symbol: Br # 11
  coordinates: [  0.0647211900000000,  0.2813486100000000,  0.3344438000000000 ]
  mass: 79.904000
- symbol: Br # 12
  coordinates: [  0.0519847200000000,  0.4500392400000000,  0.0011104600000000 ]
  mass: 79.904000
- symbol: Br # 13
  coordinates: [  0.9903726500000000,  0.0847723900000000,  0.3110336000000000 ]
  mass: 79.904000
- symbol: Br # 14
  coordinates: [  0.7610664100000000,  0.3429606900000000,  0.6443669300000000 ]
  mass: 79.904000
- symbol: Br # 15
  coordinates: [  0.2485609400000000,  0.5722669200000000,  0.9777002600000000 ]
  mass: 79.904000
- symbol: Br # 16
  coordinates: [  0.0096273500000000,  0.9152276100000000,  0.6889664000000000 ]
  mass: 79.904000
- symbol: Br # 17
  coordinates: [  0.2389335900000000,  0.6570393100000000,  0.3556330700000000 ]
  mass: 79.904000
- symbol: Br # 18
  coordinates: [  0.7514390600000000,  0.4277330800000000,  0.0222997400000000 ]
  mass: 79.904000
- symbol: Br # 19
  coordinates: [  0.1546903700000000,  0.5631570900000000,  0.6662196500000001 ]
  mass: 79.904000
- symbol: Br # 20
  coordinates: [  0.0751333700000000,  0.1786429600000000,  0.9995529800000000 ]
  mass: 79.904000
- symbol: Br # 21
  coordinates: [  0.7701762400000000,  0.2581999600000000,  0.3328863100000000 ]
  mass: 79.904000
- symbol: Br # 22
  coordinates: [  0.8453096300000000,  0.4368429100000000,  0.3337803500000000 ]
  mass: 79.904000
- symbol: Br # 23
  coordinates: [  0.9248666300000000,  0.8213570400000000,  0.0004470200000000 ]
  mass: 79.904000
- symbol: Br # 24
  coordinates: [  0.2298237600000000,  0.7418000400000000,  0.6671136900000000 ]
  mass: 79.904000
- symbol: Br # 25
  coordinates: [  0.0260931900000000,  0.6321212300000000,  0.6596827000000000 ]
  mass: 79.904000
- symbol: Br # 26
  coordinates: [  0.9393613800000000,  0.6405734800000000,  0.3263493700000000 ]
  mass: 79.904000
- symbol: Br # 27
  coordinates: [  0.0345454400000000,  0.7273052900000000,  0.9930160300000000 ]
  mass: 79.904000
- symbol: Br # 28
  coordinates: [  0.9739068100000000,  0.3678787700000000,  0.3403173000000000 ]
  mass: 79.904000
- symbol: Br # 29
  coordinates: [  0.0606386200000000,  0.3594265200000000,  0.6736506300000000 ]
  mass: 79.904000
- symbol: Br # 30
  coordinates: [  0.9654545600000000,  0.2726947100000000,  0.0069839700000000 ]
  mass: 79.904000
- symbol: Br # 31
  coordinates: [  0.9760545200000000,  0.1781364100000000,  0.6492755200000000 ]
  mass: 79.904000
- symbol: Br # 32
  coordinates: [  0.8687485600000000,  0.3572788100000000,  0.9826088600000000 ]
  mass: 79.904000
- symbol: Br # 33
  coordinates: [  0.1551969300000000,  0.4645847700000000,  0.3159421900000000 ]
  mass: 79.904000
- symbol: Br # 34
  coordinates: [  0.0239454800000000,  0.8218635900000000,  0.3507244800000000 ]
  mass: 79.904000
- symbol: Br # 35
  coordinates: [  0.1312514400000000,  0.6427211900000001,  0.0173911400000000 ]
  mass: 79.904000
- symbol: Br # 36
  coordinates: [  0.8448030700000000,  0.5354152300000000,  0.6840578100000000 ]
  mass: 79.904000
- symbol: Br # 37
  coordinates: [  0.5478649000000000,  0.5158449600000000,  0.6809540400000000 ]
  mass: 79.904000
- symbol: Br # 38
  coordinates: [  0.8174883700000000,  0.6986866100000000,  0.3476207100000000 ]
  mass: 79.904000
- symbol: Br # 39
  coordinates: [  0.6346467200000000,  0.7854684300000000,  0.0142873800000000 ]
  mass: 79.904000
- symbol: Br # 40
  coordinates: [  0.7854684300000000,  0.1508217000000000,  0.9857126200000000 ]
  mass: 79.904000
- symbol: Br # 41
  coordinates: [  0.5158449600000000,  0.9679800500000000,  0.3190459600000000 ]
  mass: 79.904000
- symbol: Br # 42
  coordinates: [  0.6986866100000000,  0.8811982300000000,  0.6523792899999999 ]
  mass: 79.904000
- symbol: Br # 43
  coordinates: [  0.7833725700000000,  0.0647211900000000,  0.6655562000000000 ]
  mass: 79.904000
- symbol: Br # 44
  coordinates: [  0.6019454700000000,  0.0519847200000000,  0.9988895400000000 ]
  mass: 79.904000
- symbol: Br # 45
  coordinates: [  0.6146819400000000,  0.8832940900000000,  0.3322228700000000 ]
  mass: 79.904000
- symbol: Br # 46
  coordinates: [  0.5499607600000000,  0.6019454700000000,  0.0011104600000000 ]
  mass: 79.904000
- symbol: Br # 47
  coordinates: [  0.7313878600000000,  0.6146819400000000,  0.6677771300000001 ]
  mass: 79.904000
- symbol: Br # 48
  coordinates: [  0.7186513900000000,  0.7833725700000000,  0.3344438000000000 ]
  mass: 79.904000
- symbol: Br # 49
  coordinates: [  0.6570393100000000,  0.4181057200000000,  0.6443669300000000 ]
  mass: 79.904000
- symbol: Br # 50
  coordinates: [  0.4277330800000000,  0.6762940200000001,  0.9777002600000000 ]
  mass: 79.904000
- symbol: Br # 51
  coordinates: [  0.9152276100000000,  0.9056002600000000,  0.3110336000000000 ]
  mass: 79.904000
- symbol: Br # 52
  coordinates: [  0.6762940200000001,  0.2485609400000000,  0.0222997400000000 ]
  mass: 79.904000
- symbol: Br # 53
  coordinates: [  0.9056002600000000,  0.9903726500000000,  0.6889664000000000 ]
  mass: 79.904000
- symbol: Br # 54
  coordinates: [  0.4181057200000000,  0.7610664100000000,  0.3556330700000000 ]
  mass: 79.904000
- symbol: Br # 55
  coordinates: [  0.8213570400000000,  0.8964904200000000,  0.9995529800000000 ]
  mass: 79.904000
- symbol: Br # 56
  coordinates: [  0.7418000400000000,  0.5119762900000000,  0.3328863100000000 ]
  mass: 79.904000
- symbol: Br # 57
  coordinates: [  0.4368429100000000,  0.5915332900000000,  0.6662196500000001 ]
  mass: 79.904000
- symbol: Br # 58
  coordinates: [  0.5119762900000000,  0.7701762400000000,  0.6671136900000000 ]
  mass: 79.904000
- symbol: Br # 59
  coordinates: [  0.5915332900000000,  0.1546903700000000,  0.3337803500000000 ]
  mass: 79.904000
- symbol: Br # 60
  coordinates: [  0.8964904200000000,  0.0751333700000000,  0.0004470200000000 ]
  mass: 79.904000
- symbol: Br # 61
  coordinates: [  0.6927598500000000,  0.9654545600000000,  0.9930160300000000 ]
  mass: 79.904000
- symbol: Br # 62
  coordinates: [  0.6060280400000000,  0.9739068100000000,  0.6596827000000000 ]
  mass: 79.904000
- symbol: Br # 63
  coordinates: [  0.7012121000000000,  0.0606386200000000,  0.3263493700000000 ]
  mass: 79.904000
- symbol: Br # 64
  coordinates: [  0.6405734800000000,  0.7012121000000000,  0.6736506300000000 ]
  mass: 79.904000
- symbol: Br # 65
  coordinates: [  0.7273052900000000,  0.6927598500000000,  0.0069839700000000 ]
  mass: 79.904000
- symbol: Br # 66
  coordinates: [  0.6321212300000000,  0.6060280400000000,  0.3403173000000000 ]
  mass: 79.904000
- symbol: Br # 67
  coordinates: [  0.6427211900000001,  0.5114697400000000,  0.9826088600000000 ]
  mass: 79.904000
- symbol: Br # 68
  coordinates: [  0.5354152300000000,  0.6906121500000000,  0.3159421900000000 ]
  mass: 79.904000
- symbol: Br # 69
  coordinates: [  0.8218635900000000,  0.7979181000000000,  0.6492755200000000 ]
  mass: 79.904000
- symbol: Br # 70
  coordinates: [  0.6906121500000000,  0.1551969300000000,  0.6840578100000000 ]
  mass: 79.904000
- symbol: Br # 71
  coordinates: [  0.7979181000000000,  0.9760545200000000,  0.3507244800000000 ]
  mass: 79.904000
- symbol: Br # 72
  coordinates: [  0.5114697400000000,  0.8687485600000000,  0.0173911400000000 ]
  mass: 79.904000
- symbol: Br # 73
  coordinates: [  0.2145315700000000,  0.8491783000000001,  0.0142873800000000 ]
  mass: 79.904000
- symbol: Br # 74
  coordinates: [  0.4841550400000000,  0.0320199500000000,  0.6809540400000000 ]
  mass: 79.904000
- symbol: Br # 75
  coordinates: [  0.3013133900000000,  0.1188017700000000,  0.3476207100000000 ]
  mass: 79.904000
- symbol: Br # 76
  coordinates: [  0.4521351000000000,  0.4841550400000000,  0.3190459600000000 ]
  mass: 79.904000
- symbol: Br # 77
  coordinates: [  0.1825116300000000,  0.3013133900000000,  0.6523792899999999 ]
  mass: 79.904000
- symbol: Br # 78
  coordinates: [  0.3653532800000000,  0.2145315700000000,  0.9857126200000000 ]
  mass: 79.904000
- symbol: Br # 79
  coordinates: [  0.4500392400000000,  0.3980545300000000,  0.9988895400000000 ]
  mass: 79.904000
- symbol: Br # 80
  coordinates: [  0.2686121400000000,  0.3853180600000000,  0.3322228700000000 ]
  mass: 79.904000
- symbol: Br # 81
  coordinates: [  0.2813486100000000,  0.2166274300000000,  0.6655562000000000 ]
  mass: 79.904000
- symbol: Br # 82
  coordinates: [  0.2166274300000000,  0.9352788100000000,  0.3344438000000000 ]
  mass: 79.904000
- symbol: Br # 83
  coordinates: [  0.3980545300000000,  0.9480152800000000,  0.0011104600000000 ]
  mass: 79.904000
- symbol: Br # 84
  coordinates: [  0.3853180600000000,  0.1167059100000000,  0.6677771300000001 ]
  mass: 79.904000
- symbol: Br # 85
  coordinates: [  0.3237059800000000,  0.7514390600000000,  0.9777002600000000 ]
  mass: 79.904000
- symbol: Br # 86
  coordinates: [  0.0943997400000000,  0.0096273500000000,  0.3110336000000000 ]
  mass: 79.904000
- symbol: Br # 87
  coordinates: [  0.5818942800000000,  0.2389335900000000,  0.6443669300000000 ]
  mass: 79.904000
- symbol: Br # 88
  coordinates: [  0.3429606900000000,  0.5818942800000000,  0.3556330700000000 ]
  mass: 79.904000
- symbol: Br # 89
  coordinates: [  0.5722669200000000,  0.3237059800000000,  0.0222997400000000 ]
  mass: 79.904000
- symbol: Br # 90
  coordinates: [  0.0847723900000000,  0.0943997400000000,  0.6889664000000000 ]
  mass: 79.904000
- symbol: Br # 91
  coordinates: [  0.4880237100000000,  0.2298237600000000,  0.3328863100000000 ]
  mass: 79.904000
- symbol: Br # 92
  coordinates: [  0.4084667100000000,  0.8453096300000000,  0.6662196500000001 ]
  mass: 79.904000
- symbol: Br # 93
  coordinates: [  0.1035095800000000,  0.9248666300000000,  0.9995529800000000 ]
  mass: 79.904000
- symbol: Br # 94
  coordinates: [  0.1786429600000000,  0.1035095800000000,  0.0004470200000000 ]
  mass: 79.904000
- symbol: Br # 95
  coordinates: [  0.2581999600000000,  0.4880237100000000,  0.6671136900000000 ]
  mass: 79.904000
- symbol: Br # 96
  coordinates: [  0.5631570900000000,  0.4084667100000000,  0.3337803500000000 ]
  mass: 79.904000
- symbol: Br # 97
  coordinates: [  0.3594265200000000,  0.2987879000000000,  0.3263493700000000 ]
  mass: 79.904000
- symbol: Br # 98
  coordinates: [  0.2726947100000000,  0.3072401500000000,  0.9930160300000000 ]
  mass: 79.904000
- symbol: Br # 99
  coordinates: [  0.3678787700000000,  0.3939719600000000,  0.6596827000000000 ]
  mass: 79.904000
- symbol: Br # 100
  coordinates: [  0.3072401500000000,  0.0345454400000000,  0.0069839700000000 ]
  mass: 79.904000
- symbol: Br # 101
  coordinates: [  0.3939719600000000,  0.0260931900000000,  0.3403173000000000 ]
  mass: 79.904000
- symbol: Br # 102
  coordinates: [  0.2987879000000000,  0.9393613800000000,  0.6736506300000000 ]
  mass: 79.904000
- symbol: Br # 103
  coordinates: [  0.3093878500000000,  0.8448030700000000,  0.3159421900000000 ]
  mass: 79.904000
- symbol: Br # 104
  coordinates: [  0.2020819000000000,  0.0239454800000000,  0.6492755200000000 ]
  mass: 79.904000
- symbol: Br # 105
  coordinates: [  0.4885302600000000,  0.1312514400000000,  0.9826088600000000 ]
  mass: 79.904000
- symbol: Br # 106
  coordinates: [  0.3572788100000000,  0.4885302600000000,  0.0173911400000000 ]
  mass: 79.904000
- symbol: Br # 107
  coordinates: [  0.4645847700000000,  0.3093878500000000,  0.6840578100000000 ]
  mass: 79.904000
- symbol: Br # 108
  coordinates: [  0.1781364100000000,  0.2020819000000000,  0.3507244800000000 ]
  mass: 79.904000
- symbol: Pt # 109
  coordinates: [  0.9384799700000001,  0.6324730900000000,  0.8313035700000000 ]
  mass: 195.084000
- symbol: Pt # 110
  coordinates: [  0.0341935800000000,  0.6393402000000000,  0.1646369000000000 ]
  mass: 195.084000
- symbol: Pt # 111
  coordinates: [  0.0273264600000000,  0.7281867000000000,  0.4979702400000000 ]
  mass: 195.084000
- symbol: Pt # 112
  coordinates: [  0.0615200300000000,  0.3675269100000000,  0.1686964300000000 ]
  mass: 195.084000
- symbol: Pt # 113
  coordinates: [  0.9658064200000001,  0.3606598000000000,  0.8353631000000000 ]
  mass: 195.084000
- symbol: Pt # 114
  coordinates: [  0.9726735399999999,  0.2718133000000000,  0.5020297600000000 ]
  mass: 195.084000
- symbol: Pt # 115
  coordinates: [  0.7523237500000000,  0.4287152700000000,  0.4912954800000000 ]
  mass: 195.084000
- symbol: Pt # 116
  coordinates: [  0.2379513900000000,  0.6569417900000000,  0.8246288100000000 ]
  mass: 195.084000
- symbol: Pt # 117
  coordinates: [  0.0097248800000000,  0.9143429199999999,  0.1579621500000000 ]
  mass: 195.084000
- symbol: Pt # 118
  coordinates: [  0.2476762500000000,  0.5712847300000000,  0.5087045200000000 ]
  mass: 195.084000
- symbol: Pt # 119
  coordinates: [  0.7620486100000000,  0.3430582100000000,  0.1753711900000000 ]
  mass: 195.084000
- symbol: Pt # 120
  coordinates: [  0.9902751200000000,  0.0856570800000000,  0.8420378500000000 ]
  mass: 195.084000
- symbol: Pt # 121
  coordinates: [  0.6051466300000000,  0.9658064200000001,  0.1646369000000000 ]
  mass: 195.084000
- symbol: Pt # 122
  coordinates: [  0.7008602400000000,  0.9726735399999999,  0.4979702400000000 ]
  mass: 195.084000
- symbol: Pt # 123
  coordinates: [  0.6939931300000000,  0.0615200300000000,  0.8313035700000000 ]
  mass: 195.084000
- symbol: Pt # 124
  coordinates: [  0.7281867000000000,  0.7008602400000000,  0.5020297600000000 ]
  mass: 195.084000
- symbol: Pt # 125
  coordinates: [  0.6324730900000000,  0.6939931300000000,  0.1686964300000000 ]
  mass: 195.084000
- symbol: Pt # 126
  coordinates: [  0.6393402000000000,  0.6051466300000000,  0.8353631000000000 ]
  mass: 195.084000
- symbol: Pt # 127
  coordinates: [  0.4189904200000000,  0.7620486100000000,  0.8246288100000000 ]
  mass: 195.084000
- symbol: Pt # 128
  coordinates: [  0.9046180600000000,  0.9902751200000000,  0.1579621500000000 ]
  mass: 195.084000
- symbol: Pt # 129
  coordinates: [  0.6763915500000000,  0.2476762500000000,  0.4912954800000000 ]
  mass: 195.084000
- symbol: Pt # 130
  coordinates: [  0.9143429199999999,  0.9046180600000000,  0.8420378500000000 ]
  mass: 195.084000
- symbol: Pt # 131
  coordinates: [  0.4287152700000000,  0.6763915500000000,  0.5087045200000000 ]
  mass: 195.084000
- symbol: Pt # 132
  coordinates: [  0.6569417900000000,  0.4189904200000000,  0.1753711900000000 ]
  mass: 195.084000
- symbol: Pt # 133
  coordinates: [  0.2718133000000000,  0.2991397600000000,  0.4979702400000000 ]
  mass: 195.084000
- symbol: Pt # 134
  coordinates: [  0.3675269100000000,  0.3060068700000000,  0.8313035700000000 ]
  mass: 195.084000
- symbol: Pt # 135
  coordinates: [  0.3606598000000000,  0.3948533700000000,  0.1646369000000000 ]
  mass: 195.084000
- symbol: Pt # 136
  coordinates: [  0.3948533700000000,  0.0341935800000000,  0.8353631000000000 ]
  mass: 195.084000
- symbol: Pt # 137
  coordinates: [  0.2991397600000000,  0.0273264600000000,  0.5020297600000000 ]
  mass: 195.084000
- symbol: Pt # 138
  coordinates: [  0.3060068700000000,  0.9384799700000001,  0.1686964300000000 ]
  mass: 195.084000
- symbol: Pt # 139
  coordinates: [  0.0856570800000000,  0.0953819400000000,  0.1579621500000000 ]
  mass: 195.084000
- symbol: Pt # 140
  coordinates: [  0.5712847300000000,  0.3236084500000000,  0.4912954800000000 ]
  mass: 195.084000
- symbol: Pt # 141
  coordinates: [  0.3430582100000000,  0.5810095800000000,  0.8246288100000000 ]
  mass: 195.084000
- symbol: Pt # 142
  coordinates: [  0.5810095800000000,  0.2379513900000000,  0.1753711900000000 ]
  mass: 195.084000
- symbol: Pt # 143
  coordinates: [  0.0953819400000000,  0.0097248800000000,  0.8420378500000000 ]
  mass: 195.084000
- symbol: Pt # 144
  coordinates: [  0.3236084500000000,  0.7523237500000000,  0.5087045200000000 ]
  mass: 195.084000
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
- 97
- 98
- 99
- 100
- 101
- 102
- 103
- 104
- 105
- 106
- 107
- 108
- 109
- 110
- 111
- 112
- 113
- 114
- 115
- 116
- 117
- 118
- 119
- 120
- 121
- 122
- 123
- 124
- 125
- 126
- 127
- 128
- 129
- 130
- 131
- 132
- 133
- 134
- 135
- 136
- 137
- 138
- 139
- 140
- 141
- 142
- 143
- 144

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