File: atomtypes.xml

package info (click to toggle)
p4vasp 0.3.29%2Bdfsg-3
  • links: PTS, VCS
  • area: main
  • in suites: stretch
  • size: 6,260 kB
  • ctags: 6,736
  • sloc: python: 34,304; cpp: 13,882; ansic: 2,076; makefile: 379; sql: 207; xml: 102; sh: 11
file content (65 lines) | stat: -rw-r--r-- 3,840 bytes parent folder | download | duplicates (3)
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
<?xml version="1.0"?>
<!-- Table of default atomtype attributes -->
<atominfo>
  <array name="atomtypes" >
    <dimension dim="1">type</dimension>
    <field type="string">element</field>
    <field>mass</field>
    <field>radius</field>
    <field>covalent</field>
    <field>red</field>
    <field>green</field>
    <field>blue</field>
    <set>
      <r>00   0.0000   1.0000   1.0000   0.000000 0.000000 1.000000</r>
      <r>01   0.0000   1.0000   1.0000   0.000000 1.000000 0.000000</r>
      <r>02   0.0000   1.0000   1.0000   1.000000 0.000000 0.000000</r>
      <r>03   0.0000   1.0000   1.0000   1.000000 1.000000 0.000000</r>
      <r>04   0.0000   1.0000   1.0000   1.000000 0.000000 1.000000</r>
      <r>05   0.0000   1.0000   1.0000   0.000000 1.000000 1.000000</r>
      <r>06   0.0000   1.0000   1.0000   0.500000 0.000000 1.000000</r>
      <r>07   0.0000   1.0000   1.0000   0.000000 0.500000 1.000000</r>
      <r>08   0.0000   1.0000   1.0000   0.500000 1.000000 0.000000</r>
      <r>09   0.0000   1.0000   1.0000   0.000000 1.000000 0.500000</r>
      <r>10   0.0000   1.0000   1.0000   1.000000 0.500000 0.000000</r>
      <r>11   0.0000   1.0000   1.0000   1.000000 0.000000 0.500000</r>
      <r>Ag 107.8700   1.2700   1.3400   0.745098 0.745098 0.745098</r>
      <r>Al  26.9820   1.7000   1.1800   0.745098 0.745098 0.745098</r>
      <r>Au 196.9670   1.3700   1.3400   0.854902 0.647059 0.125490</r>
      <r>B   10.8110   0.0000   0.8200   0.000000 1.000000 0.000000</r>
      <r>Br  79.9040   1.9500   1.1400   0.647059 0.164706 0.164706</r>
      <r>C   12.0110   1.6500   0.7700   0.439216 0.501961 0.564706</r>
      <r>Ca  40.0800   1.1800   1.7400   0.745098 0.745098 0.745098</r>
      <r>Ce 140.1150   1.8500   1.6900   1.000000 0.000000 0.000000</r>
      <r>Cl  35.4530   1.8000   0.9900   0.000000 1.000000 0.000000</r>
      <r>Co  58.9330   0.8800   1.1600   0.647059 0.164706 0.164706</r>
      <r>Cr  51.9960   1.3700   1.1800   0.745098 0.745098 0.745098</r>
      <r>Cs 132.9050   1.8400   2.3500   0.647059 0.164706 0.164706</r>
      <r>Cu  63.5400   0.7200   1.1700   0.647059 0.164706 0.164706</r>
      <r>F   18.9980   1.4000   0.7200   0.854902 0.647059 0.125490</r>
      <r>Fe  55.8470   0.9000   1.1700   1.000000 0.647059 0.000000</r>
      <r>Ga  69.7200   1.3700   1.2600   0.647059 0.164706 0.164706</r>
      <r>H    1.0080   1.2500   0.3200   1.000000 1.000000 1.000000</r>
      <r>He   4.0030   1.2000   0.3100   1.000000 0.752941 0.796078</r>
      <r>I  129.9050   2.1500   1.3300   0.627451 0.125490 0.941176</r>
      <r>K   39.0980   1.4400   2.0300   1.000000 0.078431 0.576471</r>
      <r>Li   6.9410   1.8600   1.2300   0.698039 0.133333 0.133333</r>
      <r>Mg  24.3120   0.8700   1.3600   0.133333 0.545098 0.133333</r>
      <r>Mn  54.9380   1.3700   1.1700   0.745098 0.745098 0.745098</r>
      <r>N   14.0070   1.5000   0.7500   0.000000 0.749020 1.000000</r>
      <r>Na  22.9900   1.1200   1.5400   0.000000 0.000000 1.000000</r>
      <r>Ni  58.7100   0.6900   1.1500   0.647059 0.164706 0.164706</r>
      <r>O   15.9990   1.3500   0.7300   1.000000 0.000000 0.000000</r>
      <r>P   30.9740   1.7500   1.0600   1.000000 0.647059 0.000000</r>
      <r>Pt 195.0800   1.3500   1.2800   0.000000 1.000000 0.000000</r>
      <r>Rb  85.4700   1.5800   2.1600   0.647059 0.164706 0.164706</r>
      <r>S   32.0600   1.8500   1.0200   1.000000 1.000000 0.000000</r>
      <r>Sc  44.9560   1.3700   1.4400   0.745098 0.745098 0.745098</r>
      <r>Si  28.0860   1.9300   1.1600   0.854902 0.647059 0.125490</r>
      <r>Ti  47.9000   1.3700   1.3200   0.745098 0.745098 0.745098</r>
      <r>V   50.9410   1.3700   1.2200   0.745098 0.745098 0.745098</r>
      <r>Zn  65.3700   0.7400   1.2500   0.647059 0.164706 0.164706</r> 
    </set>
  </array>
</atominfo>