mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-11-14 10:03:47 +01:00
492 lines
18 KiB
Plaintext
492 lines
18 KiB
Plaintext
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ALUMINUM
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S 13
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S 1
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P 7
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D 1
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SILICON
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S 13
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S 13
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S 13
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S 1
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S 1
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S 1
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S 1
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S 1
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P 7
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P 7
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P 1
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P 1
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D 1
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PHOSPHORUS
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S 13
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S 13
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S 1
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S 1
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P 7
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SULFUR
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S 13
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1 0.0497000 1.0000000
|
||
|
|
S 1
|
||
|
|
1 12.9280000 1.0000000
|
||
|
|
S 1
|
||
|
|
1 2.4130000 1.0000000
|
||
|
|
P 7
|
||
|
|
1 574.4000000 2.4226400E-03
|
||
|
|
2 135.8000000 1.9279600E-02
|
||
|
|
3 43.1900000 8.8540100E-02
|
||
|
|
4 15.8700000 2.5465400E-01
|
||
|
|
5 6.2080000 4.3398400E-01
|
||
|
|
6 2.4830000 3.5495300E-01
|
||
|
|
7 0.3229000 -5.0297700E-03
|
||
|
|
P 7
|
||
|
|
1 574.4000000 -6.2010200E-04
|
||
|
|
2 135.8000000 -4.9388200E-03
|
||
|
|
3 43.1900000 -2.3264700E-02
|
||
|
|
4 15.8700000 -6.8519500E-02
|
||
|
|
5 6.2080000 -1.2389600E-01
|
||
|
|
6 2.4830000 -9.6949900E-02
|
||
|
|
7 0.3229000 5.6939400E-01
|
||
|
|
P 1
|
||
|
|
1 0.8688000 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.1098000 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.0351000 1.0000000
|
||
|
|
P 1
|
||
|
|
1 8.1140000 1.0000000
|
||
|
|
P 1
|
||
|
|
1 3.1060000 1.0000000
|
||
|
|
D 1
|
||
|
|
1 3.2390000 1.0000000
|
||
|
|
D 1
|
||
|
|
1 0.8120000 1.0000000
|
||
|
|
D 1
|
||
|
|
1 0.2730000 1.0000000
|
||
|
|
D 1
|
||
|
|
1 0.1010000 1.0000000
|
||
|
|
D 1
|
||
|
|
1 24.0050000 1.0000000
|
||
|
|
D 1
|
||
|
|
1 8.8180000 1.0000000
|
||
|
|
F 1
|
||
|
|
1 0.5570000 1.0000000
|
||
|
|
F 1
|
||
|
|
1 0.2180000 1.0000000
|
||
|
|
F 1
|
||
|
|
1 10.0520000 1.0000000
|
||
|
|
|
||
|
|
CHLORINE
|
||
|
|
S 13
|
||
|
|
1 456100.0000000 4.9297000E-05
|
||
|
|
2 68330.0000000 3.8302900E-04
|
||
|
|
3 15550.0000000 2.0085400E-03
|
||
|
|
4 4405.0000000 8.3855800E-03
|
||
|
|
5 1439.0000000 2.9470300E-02
|
||
|
|
6 520.4000000 8.7832500E-02
|
||
|
|
7 203.1000000 2.1147300E-01
|
||
|
|
8 83.9600000 3.6536400E-01
|
||
|
|
9 36.2000000 3.4088400E-01
|
||
|
|
10 15.8300000 1.0213300E-01
|
||
|
|
11 6.3340000 3.1167500E-03
|
||
|
|
12 2.6940000 1.0575100E-03
|
||
|
|
13 0.4313000 1.5613600E-04
|
||
|
|
S 13
|
||
|
|
1 456100.0000000 -1.3830400E-05
|
||
|
|
2 68330.0000000 -1.0727900E-04
|
||
|
|
3 15550.0000000 -5.6508300E-04
|
||
|
|
4 4405.0000000 -2.3613500E-03
|
||
|
|
5 1439.0000000 -8.4588600E-03
|
||
|
|
6 520.4000000 -2.5963800E-02
|
||
|
|
7 203.1000000 -6.8636200E-02
|
||
|
|
8 83.9600000 -1.4187400E-01
|
||
|
|
9 36.2000000 -1.9931900E-01
|
||
|
|
10 15.8300000 -1.9566200E-02
|
||
|
|
11 6.3340000 4.9974100E-01
|
||
|
|
12 2.6940000 5.6373600E-01
|
||
|
|
13 0.4313000 -8.3509100E-03
|
||
|
|
S 13
|
||
|
|
1 456100.0000000 4.1854600E-06
|
||
|
|
2 68330.0000000 3.2439500E-05
|
||
|
|
3 15550.0000000 1.7110500E-04
|
||
|
|
4 4405.0000000 7.1417600E-04
|
||
|
|
5 1439.0000000 2.5670500E-03
|
||
|
|
6 520.4000000 7.8855200E-03
|
||
|
|
7 203.1000000 2.1086700E-02
|
||
|
|
8 83.9600000 4.4226400E-02
|
||
|
|
9 36.2000000 6.5167000E-02
|
||
|
|
10 15.8300000 6.0301200E-03
|
||
|
|
11 6.3340000 -2.0649500E-01
|
||
|
|
12 2.6940000 -4.0587100E-01
|
||
|
|
13 0.4313000 7.2566100E-01
|
||
|
|
S 1
|
||
|
|
1 0.9768000 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.1625000 1.0000000
|
||
|
|
S 1
|
||
|
|
1 0.0591000 1.0000000
|
||
|
|
S 1
|
||
|
|
1 15.0640000 1.0000000
|
||
|
|
S 1
|
||
|
|
1 2.8740000 1.0000000
|
||
|
|
P 7
|
||
|
|
1 663.3000000 2.4044800E-03
|
||
|
|
2 156.8000000 1.9214800E-02
|
||
|
|
3 49.9800000 8.8509700E-02
|
||
|
|
4 18.4200000 2.5602000E-01
|
||
|
|
5 7.2400000 4.3692700E-01
|
||
|
|
6 2.9220000 3.5033400E-01
|
||
|
|
7 0.3818000 -4.5842300E-03
|
||
|
|
P 7
|
||
|
|
1 663.3000000 -6.5214500E-04
|
||
|
|
2 156.8000000 -5.1944500E-03
|
||
|
|
3 49.9800000 -2.4693800E-02
|
||
|
|
4 18.4200000 -7.2816700E-02
|
||
|
|
5 7.2400000 -1.3403000E-01
|
||
|
|
6 2.9220000 -9.4774200E-02
|
||
|
|
7 0.3818000 5.6466700E-01
|
||
|
|
P 1
|
||
|
|
1 1.0220000 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.1301000 1.0000000
|
||
|
|
P 1
|
||
|
|
1 0.0419000 1.0000000
|
||
|
|
P 1
|
||
|
|
1 9.4800000 1.0000000
|
||
|
|
P 1
|
||
|
|
1 3.6680000 1.0000000
|
||
|
|
D 1
|
||
|
|
1 3.8460000 1.0000000
|
||
|
|
D 1
|
||
|
|
1 1.0110000 1.0000000
|
||
|
|
D 1
|
||
|
|
1 0.3390000 1.0000000
|
||
|
|
D 1
|
||
|
|
1 0.1300000 1.0000000
|
||
|
|
D 1
|
||
|
|
1 28.0950000 1.0000000
|
||
|
|
D 1
|
||
|
|
1 10.3950000 1.0000000
|
||
|
|
F 1
|
||
|
|
1 0.7060000 1.0000000
|
||
|
|
F 1
|
||
|
|
1 0.3120000 1.0000000
|
||
|
|
F 1
|
||
|
|
1 11.7790000 1.0000000
|
||
|
|
|
||
|
|
|