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New version 1.1 beta without the space group symmetry analysis.
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[email protected] committed Apr 27, 2013
0 parents commit 715cb20
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86 changes: 86 additions & 0 deletions atomradius.dat
Original file line number Diff line number Diff line change
@@ -0,0 +1,86 @@
H 0.37
He 0.32
Li 0.90
Be 0.50
B 0.32
C 0.77
N 0.75
O 1.26
F 1.18
Ne 0.38
Na 1.21
Mg 0.86
Al 0.60
Si 1.11
P 1.06
S 1.84
Cl 1.67
Ar 0.71
K 1.52
Ca 1.20
Sc 0.95
Ti 0.74
V 0.81
Cr 0.75
Mn 0.81
Fe 0.75
Co 0.78
Ni 0.70
Cu 0.70
Zn 0.88
Ga 0.69
Ge 1.22
As 1.19
Se 1.98
Br 1.95
Kr 0.88
Rb 1.70
Sr 1.35
Y 1.09
Zr 0.86
Nb 0.82
Mo 0.78
Tc 0.72
Ru 0.76
Rh 0.74
Pd 0.90
Ag 1.08
Cd 1.09
In 0.94
Sn 1.41
Sb 1.38
Te 2.21
I 2.06
Xe 1.08
Cs 1.85
Ba 1.52
La 1.40
Ce 1.30
Pr 1.20
Nd 1.18
Pm 1.17
Sm 1.15
Eu 1.25
Gd 1.13
Tb 1.12
Dy 1.10
Ho 1.10
Er 1.08
Tm 1.07
Yb 1.15
Lu 1.05
Hf 0.85
Ta 0.83
W 0.76
Re, 0.72
Os 0.70
Ir 0.76
Pt 0.82
Au 1.00
Hg 1.16
Tl 1.48
Pb 1.33
Bi 1.46
Po 1.08
At 0.76
Rn 1.20
117 changes: 117 additions & 0 deletions formfactor.dat
Original file line number Diff line number Diff line change
@@ -0,0 +1,117 @@
MSC0 0.251200, 90.029602, 0.329000, 39.402100, 0.423500, 14.322200, -0.004300
MSC1 0.488900, 51.160301, 0.520300, 14.076400, -0.028600, 0.179200, 0.018500
MSC2 0.504800, 31.403500, 0.518600, 10.989700, -0.024100, 1.183100, 0.000000
MTI0 0.465700, 33.589802, 0.549000, 9.879100, -0.029100, 0.323200, 0.012300
MTI1 0.509300, 36.703300, 0.503200, 10.371300, -0.026300, 0.310600, 0.011600
MTI2 0.509100, 24.976299, 0.516200, 8.756900, -0.028100, 0.916000, 0.001500
MTI3 0.357100, 22.841299, 0.668800, 8.930600, -0.035400, 0.483300, 0.009900
MV0 0.408600, 28.810900, 0.607700, 8.543700, -0.029500, 0.276800, 0.012300
MV1 0.444400, 32.647900, 0.568300, 9.097100, -0.228500, 0.021800, 0.215000
MV2 0.408500, 23.852600, 0.609100, 8.245600, -0.167600, 0.041500, 0.149600
MV3 0.359800, 19.336399, 0.663200, 7.617200, -0.306400, 0.029600, 0.283500
MV4 0.310600, 16.816000, 0.719800, 7.048700, -0.052100, 0.302000, 0.022100
MCR0 0.113500, 45.199001, 0.348100, 19.493099, 0.547700, 7.354200, -0.009200
MCR1 -0.097700, 0.047000, 0.454400, 26.005400, 0.557900, 7.489200, 0.083100
MCR2 1.202400, -0.005500, 0.415800, 20.547501, 0.603200, 6.956000, -1.221800
MCR3 -0.309400, 0.027400, 0.368000, 17.035500, 0.655900, 6.523600, 0.285600
MCR4 -0.232000, 0.043300, 0.310100, 14.951800, 0.718200, 6.172600, 0.204200
MMN0 0.243800, 24.962900, 0.147200, 15.672800, 0.618900, 6.540300, -0.010500
MMN1 -0.013800, 0.421300, 0.423100, 24.667999, 0.590500, 6.654500, -0.001000
MMN2 0.422000, 17.684000, 0.594800, 6.005000, 0.004300, -0.609000, -0.021900
MMN3 0.419800, 14.282900, 0.605400, 5.468900, 0.924100, -0.008800, -0.949800
MMN4 0.376000, 12.566100, 0.660200, 5.132900, -0.037200, 0.563000, 0.001100
MFE0 0.070600, 35.008499, 0.358900, 15.358300, 0.581900, 5.560600, -0.011400
MFE1 0.125100, 34.963299, 0.362900, 15.514400, 0.522300, 5.591400, -0.010500
MFE2 0.026300, 34.959702, 0.366800, 15.943500, 0.618800, 5.593500, -0.011900
MFE3 0.397200, 13.244200, 0.629500, 4.903400, -0.031400, 0.349600, 0.004400
MFE4 0.378200, 11.380000, 0.655600, 4.592000, -0.034600, 0.483300, 0.000500
MCO0 0.413900, 16.161600, 0.601300, 4.780500, -0.151800, 0.021000, 0.134500
MCO1 0.099000, 33.125198, 0.364500, 15.176800, 0.547000, 5.008100, -0.010900
MCO2 0.433200, 14.355300, 0.585700, 4.607700, -0.038200, 0.133800, 0.017900
MCO3 0.390200, 12.507800, 0.632400, 4.457400, -0.150000, 0.034300, 0.127200
MCO4 0.351500, 10.778500, 0.677800, 4.234300, -0.038900, 0.240900, 0.009800
MNI0 -0.017200, 35.739201, 0.317400, 14.268900, 0.713600, 4.566100, -0.014300
MNI1 0.070500, 35.856098, 0.398400, 13.804200, 0.542700, 4.396500, -0.011800
MNI2 0.016300, 35.882599, 0.391600, 13.223300, 0.605200, 4.338800, -0.013300
MNI3 -0.013400, 35.867699, 0.267800, 12.332600, 0.761400, 4.236900, -0.016200
MNI4 -0.009000, 35.861401, 0.277600, 11.790400, 0.747400, 4.201100, -0.016300
MCU0 0.090900, 34.983799, 0.408800, 11.443200, 0.512800, 3.824800, -0.012400
MCU1 0.074900, 34.965599, 0.414700, 11.764200, 0.523800, 3.849700, -0.012700
MCU2 0.023200, 34.968601, 0.402300, 11.564000, 0.588200, 3.842800, -0.013700
MCU3 0.003100, 34.907398, 0.358200, 10.913800, 0.653100, 3.827900, -0.014700
MCU4 -0.013200, 30.681700, 0.280100, 11.162600, 0.749000, 3.817200, -0.016500
MY0 0.591500, 67.608101, 1.512300, 17.900400, -1.113000, 14.135900, 0.008000
MZR0 0.410600, 59.996101, 1.054300, 18.647600, -0.475100, 10.540000, 0.010600
MZR1 0.453200, 59.594799, 0.783400, 21.435699, -0.245100, 9.036000, 0.009800
MNB0 0.394600, 49.229698, 1.319700, 14.821600, -0.726900, 9.615600, 0.012900
MNB1 0.457200, 49.918201, 1.027400, 15.725600, -0.496200, 9.157300, 0.011800
MMO0 0.180600, 49.056801, 1.230600, 14.785900, -0.426800, 6.986600, 0.017100
MMO1 0.350000, 48.035400, 1.030500, 15.060400, -0.392900, 7.479000, 0.013900
MTC0 0.129800, 49.661098, 1.165600, 14.130700, -0.313400, 5.512900, 0.019500
MTC1 0.267400, 48.956600, 0.956900, 15.141300, -0.238700, 5.457800, 0.016000
MRU0 0.106900, 49.423801, 1.191200, 12.741700, -0.317600, 4.912500, 0.021300
MRU1 0.441000, 33.308601, 1.477500, 9.553100, -0.936100, 6.722000, 0.017600
MRH0 0.097600, 49.882500, 1.160100, 11.830700, -0.278900, 4.126600, 0.023400
MRH1 0.334200, 29.756399, 1.220900, 9.438400, -0.575500, 5.332000, 0.021000
MPD0 0.200300, 29.363300, 1.144600, 9.599300, -0.368900, 4.042300, 0.025100
MPD1 0.503300, 24.503700, 1.998200, 6.908200, -1.524000, 5.513300, 0.021300
MCE2 0.295300, 17.684601, 0.292300, 6.732900, 0.431300, 5.382700, -0.019400
MND2 0.164500, 25.045300, 0.252200, 11.978200, 0.601200, 4.946100, -0.018000
MND3 0.054000, 25.029301, 0.310100, 12.102000, 0.657500, 4.722300, -0.021600
MSM2 0.090900, 25.203199, 0.303700, 11.856200, 0.625000, 4.236600, -0.020000
MSM3 0.028800, 25.206800, 0.297300, 11.831100, 0.695400, 4.211700, -0.021300
MEU2 0.075500, 25.296000, 0.300100, 11.599300, 0.643800, 4.025200, -0.019600
MEU3 0.020400, 25.307800, 0.301000, 11.474400, 0.700500, 3.942000, -0.022000
MGD2 0.063600, 25.382299, 0.303300, 11.212500, 0.652800, 3.787700, -0.019900
MGD3 0.018600, 25.386700, 0.289500, 11.142100, 0.713500, 3.752000, -0.021700
MTB2 0.054700, 25.508600, 0.317100, 10.591100, 0.649000, 3.517100, -0.021200
MTB3 0.017700, 25.509501, 0.292100, 10.576900, 0.713300, 3.512200, -0.023100
MDY2 0.130800, 18.315500, 0.311800, 7.664500, 0.579500, 3.146900, -0.022600
MDY3 0.115700, 15.073200, 0.327000, 6.799100, 0.582100, 3.020200, -0.024900
MHO2 0.099500, 18.176100, 0.330500, 7.855600, 0.592100, 2.979900, -0.023000
MHO3 0.056600, 18.317600, 0.336500, 7.688000, 0.631700, 2.942700, -0.024800
MER2 0.112200, 18.122299, 0.346200, 6.910600, 0.564900, 2.761400, -0.023500
MER3 0.058600, 17.980200, 0.354000, 7.096400, 0.612600, 2.748200, -0.025100
MTM2 0.098300, 18.323601, 0.338000, 6.917800, 0.587500, 2.662200, -0.024100
MTM3 0.058100, 15.092200, 0.278700, 7.801500, 0.685400, 2.793100, -0.022400
MYB2 0.085500, 18.512300, 0.294300, 7.373400, 0.641200, 2.677700, -0.021300
MYB3 0.041600, 16.094900, 0.284900, 7.834100, 0.696100, 2.672500, -0.022900
MU3 0.505800, 23.288200, 1.346400, 7.002800, -0.872400, 4.868300, 0.019200
MU4 0.329100, 23.547501, 1.083600, 8.454000, -0.434000, 4.119600, 0.021400
MU5 0.365000, 19.803801, 3.219900, 6.281800, -2.607700, 5.301000, 0.023300
MNP3 0.515700, 20.865400, 2.278400, 5.893000, -1.816300, 4.845700, 0.021100
MNP4 0.420600, 19.804600, 2.800400, 5.978300, -2.243600, 4.984800, 0.022800
MNP5 0.369200, 18.190001, 3.151000, 5.850000, -2.544600, 4.916400, 0.024800
MNP6 0.292900, 17.561100, 3.486600, 5.784700, -2.806600, 4.870700, 0.026700
MPU3 0.384000, 16.679300, 3.104900, 5.421000, -2.514800, 4.551200, 0.026300
MPU4 0.493400, 16.835501, 1.639400, 5.638400, -1.158100, 4.139900, 0.024800
MPU5 0.388800, 16.559200, 2.036200, 5.656700, -1.451500, 4.255200, 0.026700
MPU6 0.317200, 16.050699, 3.465400, 5.350700, -2.810200, 4.513300, 0.028100
MAM2 0.474300, 21.776100, 1.580000, 5.690200, -1.077900, 4.145100, 0.021800
MAM3 0.423900, 19.573900, 1.457300, 5.872200, -0.905200, 3.968200, 0.023800
MAM4 0.373700, 17.862499, 1.352100, 6.042600, -0.751400, 3.719900, 0.025800
MAM5 0.295600, 17.372499, 1.452500, 6.073400, -0.775500, 3.661900, 0.027700
MAM6 0.230200, 16.953300, 1.486400, 6.115900, -0.745700, 3.542600, 0.029400
MAM7 0.360100, 12.729900, 1.964000, 5.120300, -1.356000, 3.714200, 0.031600
MPR3 0.050400, 24.998900, 0.257200, 12.037700, 0.714200, 5.003900, -0.021900
MO1 0.115285, 85.197300, 0.556229, 25.252200, 0.332476, 6.362070, -0.00460676
JCE2 0.031972, 8.926222, 0.265792, 7.678510, 0.682151, 2.329783, 0.020578
JCE2 0.051183, 6.115375, 0.277738, 7.952485, 0.654079, 2.287000, 0.016355
JPR3 0.023288, 0.582954, 0.349391, 5.601756, 0.615363, 1.932779, 0.011454
JND2 0.089354, 2.282004, 0.206157, 1.708607, 0.669916, 2.297662, 0.048390
JND3 0.073287, 4.412361, 0.371485, 4.019648, 0.539459, 1.557985, 0.017335
JGD3 0.060537, 10.775218, 0.271475, 13.097898, 0.665241, 3.162837, 0.001566
JTB2 0.049801, 18.734161, 0.277437, 10.084129, 0.661194, 2.745624, 0.010774
JTB3 0.049792, 15.112189, 0.270644, 9.158312, 0.679388, 2.880260, -0.000131
JDY2 0.175586, 5.938148, 0.228867, 11.464046, 0.583298, 2.167554, 0.011186
JDY3 0.146536, 12.639305, 0.375822, 5.511785, 0.515731, 2.090789, 0.093576
JHO2 0.023234, 0.703240, 0.270745, 9.993475, 0.677581, 2.521403, 0.027101
JHO2 0.023234, 0.703240, 0.270745, 9.993475, 0.677581, 2.521403, 0.027101
JHO3 0.043204, 0.910121, 0.279392, 8.683387, 0.668537, 2.417518, 0.008207
JER2 0.037734, 6.081446, 0.256447, 9.598846, 0.679204, 2.139296, 0.025543
JER3 0.038871, 5.311772, 0.259781, 8.173226, 0.678414, 2.082836, 0.022169
JTM2 0.037670, 4.455198, 0.254184, 9.151058, 0.677308, 2.021746, 0.029718
JTM3 0.028279, 2.291633, 0.265583, 7.776700, 0.675720, 2.018924, 0.029883
JYB3 0.092380, 2.046342, 0.258408, 7.471918, 0.609716, 1.913869, 0.038824
JO1 0.115285, 85.197300, 0.556229, 25.252200, 0.332476, 6.362070, -0.00460676
MMN5 0.74050, 5.07409, 0.29237, 11.66547, -1.78834, 0.00593, 1.75568
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