Coverage for /builds/ase/ase/ase/data/extra_molecules.py: 100.00%

1# fmt: off 

2 

3# flake8: noqa 

4""" 

5Database of molecules outside the G2_1 set 

6 

7""" 

8 

9molecule_names = ['Be2', 'C7NH5', 'BDA', 'biphenyl', 'C60'] 

10 

11data = { 

12 'Be2': { 

13 'description': "Diatomic Beryllium", 

14 'name': "Be_2", 

15 'enthalpy': 155.1, 

16 'ZPE': 1.0000, 

17 'thermal correction': 5.0600, 

18 'symbols': 'BeBe', 

19 'magmoms': None, 

20 'positions': [[0., 0., 1.0106], 

21 [0., 0., -1.0106]]}, 

22 'C7NH5': { 

23 'description': "Benzonitride", 

24 'name': "C_7NH_5", 

25 'symbols': 'C7NH5', 

26 'magmoms': None, 

27 'positions': [[-1.593581, -1.142601, 0.], 

28 [-2.235542, 0.095555, 0.], 

29 [-0.204885, -1.210726, 0.], 

30 [0.549645, -0.025355, 0.], 

31 [1.976332, -0.085321, 0.], 

32 [-0.099258, 1.220706, 0.], 

33 [-1.488628, 1.273345, 0.], 

34 [3.136871, -0.128138, 0.], 

35 [-2.177996, -2.060896, 0.], 

36 [-3.323594, 0.141242, 0.], 

37 [0.301694, -2.173705, 0.], 

38 [0.488716, 2.136782, 0.], 

39 [-1.987765, 2.240495, 0.]]}, 

40 'BDA': { 

41 'description': "1,4-Benzodiamine", 

42 # aka p-Aminoaniline; p-Benzenediamine; p-Diaminobenzene; 

43 # p-Phenylenediamine; Paraphenylen-diamine 

44 'name': "BDA", 

45 # PBE-gpaw relaxed 

46 'symbols': 'C6H4N2H4', 

47 'magmoms': None, 

48 'positions': [[0.004212, 1.406347, 0.061073], 

49 [1.193490, 0.687096, 0.029481], 

50 [1.190824, -0.690400, -0.028344], 

51 [0.000295, -1.406191, -0.059503], 

52 [-1.186974, -0.685668, -0.045413], 

53 [-1.185376, 0.690203, 0.009452], 

54 [2.147124, 1.219997, 0.064477], 

55 [2.141593, -1.227477, -0.054266], 

56 [-2.138408, -1.222814, -0.095050], 

57 [-2.137740, 1.226930, 0.023036], 

58 [-0.006314, 2.776024, 0.186278], 

59 [-0.007340, -2.777839, -0.159936], 

60 [0.844710, -3.256543, 0.110098], 

61 [-0.854965, -3.253324, 0.130125], 

62 [0.845826, 3.267270, -0.055549], 

63 [-0.854666, 3.254654, -0.092676]]}, 

64 'biphenyl': { 

65 'description': "Biphenyl", 

66 'name': "biphenyl", 

67 # PBE-gpaw relaxed 

68 'ionization energy': 8.16, 

69 'symbols': 'C6H5C6H5', 

70 'magmoms': None, 

71 'positions': [[-0.74081, -0.00000, -0.00003], 

72 [-1.46261, -1.20370, -0.00993], 

73 [-2.85531, -1.20350, -0.00663], 

74 [-3.55761, -0.00000, -0.00003], 

75 [-2.85531, 1.20350, 0.00667], 

76 [-1.46261, 1.20370, 0.00997], 

77 [-0.92071, -2.14850, 0.00967], 

78 [-3.38981, -2.15110, -0.00083], 

79 [-4.64571, -0.00000, -0.00003], 

80 [-3.38981, 2.15110, 0.00077], 

81 [-0.92071, 2.14850, -0.00963], 

82 [3.55849, -0.00000, -0.00003], 

83 [2.85509, -0.86640, -0.83553], 

84 [1.46289, -0.87000, -0.83153], 

85 [0.73969, -0.00000, -0.00003], 

86 [1.46289, 0.87000, 0.83157], 

87 [2.85509, 0.86640, 0.83547], 

88 [4.64659, -0.00000, -0.00003], 

89 [3.39189, -1.53770, -1.50253], 

90 [0.91869, -1.53310, -1.50263], 

91 [0.91869, 1.53310, 1.50267], 

92 [3.39189, 1.53770, 1.50257]]}, 

93 'C60': { 

94 'description': "Buckminsterfullerene, I*h symm.", 

95 'name': "C_{60}", 

96 # The Buckyball has two degrees of freedom, the C-C bond, and the C=C bond. 

97 # This is an LDA-gpaw relaxed structure with bond lengths 1.437 and 1.385. 

98 # Experimentally, the two bond lengths are 1.45 and 1.40 Angstrom. 

99 'symbols': 'C60', 

100 'magmoms': None, 

101 'positions': [[2.2101953, 0.5866631, 2.6669504], 

102 [3.1076393, 0.1577008, 1.6300286], 

103 [1.3284430, -0.3158939, 3.2363232], 

104 [3.0908709, -1.1585005, 1.2014240], 

105 [3.1879245, -1.4574599, -0.1997005], 

106 [3.2214623, 1.2230966, 0.6739440], 

107 [3.3161210, 0.9351586, -0.6765151], 

108 [3.2984981, -0.4301142, -1.1204138], 

109 [-0.4480842, 1.3591484, 3.2081020], 

110 [0.4672056, 2.2949830, 2.6175264], 

111 [-0.0256575, 0.0764219, 3.5086259], 

112 [1.7727917, 1.9176584, 2.3529691], 

113 [2.3954623, 2.3095689, 1.1189539], 

114 [-0.2610195, 3.0820935, 1.6623117], 

115 [0.3407726, 3.4592388, 0.4745968], 

116 [1.6951171, 3.0692446, 0.1976623], 

117 [-2.1258394, -0.8458853, 2.6700963], 

118 [-2.5620990, 0.4855202, 2.3531715], 

119 [-0.8781521, -1.0461985, 3.2367302], 

120 [-1.7415096, 1.5679963, 2.6197333], 

121 [-1.6262468, 2.6357030, 1.6641811], 

122 [-3.2984810, 0.4301871, 1.1204208], 

123 [-3.1879469, 1.4573895, 0.1996030], 

124 [-2.3360261, 2.5813627, 0.4760912], 

125 [-0.5005210, -2.9797771, 1.7940308], 

126 [-1.7944338, -2.7729087, 1.2047891], 

127 [-0.0514245, -2.1328841, 2.7938830], 

128 [-2.5891471, -1.7225828, 1.6329715], 

129 [-3.3160705, -0.9350636, 0.6765268], 

130 [-1.6951919, -3.0692581, -0.1976564], 

131 [-2.3954901, -2.3096853, -1.1189862], 

132 [-3.2214182, -1.2231835, -0.6739581], 

133 [2.1758234, -2.0946263, 1.7922529], 

134 [1.7118619, -2.9749681, 0.7557198], 

135 [1.3130656, -1.6829416, 2.7943892], 

136 [0.3959024, -3.4051395, 0.7557638], 

137 [-0.3408219, -3.4591883, -0.4745610], 

138 [2.3360057, -2.5814499, -0.4761050], 

139 [1.6263757, -2.6357349, -1.6642309], 

140 [0.2611352, -3.0821271, -1.6622618], 

141 [-2.2100844, -0.5868636, -2.6670300], 

142 [-1.7726970, -1.9178969, -2.3530466], 

143 [-0.4670723, -2.2950509, -2.6175105], 

144 [-1.3283500, 0.3157683, -3.2362375], 

145 [-2.1759882, 2.0945383, -1.7923294], 

146 [-3.0909663, 1.1583472, -1.2015749], 

147 [-3.1076090, -0.1578453, -1.6301627], 

148 [-1.3131365, 1.6828292, -2.7943639], 

149 [0.5003224, 2.9799637, -1.7940203], 

150 [-0.3961148, 3.4052817, -0.7557272], 

151 [-1.7120629, 2.9749122, -0.7557988], 

152 [0.0512824, 2.1329478, -2.7937450], 

153 [2.1258630, 0.8460809, -2.6700534], 

154 [2.5891853, 1.7227742, -1.6329562], 

155 [1.7943010, 2.7730684, -1.2048262], 

156 [0.8781323, 1.0463514, -3.2365313], 

157 [0.4482452, -1.3591061, -3.2080510], 

158 [1.7416948, -1.5679557, -2.6197714], 

159 [2.5621724, -0.4853529, -2.3532026], 

160 [0.0257904, -0.0763567, -3.5084446]]}, 

161}