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/dports/science/openmx/openmx3.8/work/large2_example/
H A DFe1000.dat16 Fe Fe6.0S-s2p2d1 Fe_PBE13S
26 1 Fe 0.000000000000 0.000000000000 0.000000000000 8.0 6.0
27 2 Fe 1.435000000000 1.435000000000 1.435000000000 8.0 6.0
28 3 Fe 0.000000000000 0.000000000000 2.870000000000 8.0 6.0
29 4 Fe 1.435000000000 1.435000000000 4.305000000000 8.0 6.0
30 5 Fe 0.000000000000 0.000000000000 5.740000000000 8.0 6.0
31 6 Fe 1.435000000000 1.435000000000 7.175000000000 8.0 6.0
32 7 Fe 0.000000000000 0.000000000000 8.610000000000 8.0 6.0
33 8 Fe 1.435000000000 1.435000000000 10.045000000000 8.0 6.0
34 9 Fe 0.000000000000 0.000000000000 11.480000000000 8.0 6.0
[all …]
H A DFe1000.out27 Fe Fe6.0S-s2p2d1 Fe_PBE13S
37 1 Fe 0.000000000000 0.000000000000 0.000000000000 8.0 6.0
38 2 Fe 1.435000000000 1.435000000000 1.435000000000 8.0 6.0
39 3 Fe 0.000000000000 0.000000000000 2.870000000000 8.0 6.0
40 4 Fe 1.435000000000 1.435000000000 4.305000000000 8.0 6.0
41 5 Fe 0.000000000000 0.000000000000 5.740000000000 8.0 6.0
42 6 Fe 1.435000000000 1.435000000000 7.175000000000 8.0 6.0
43 7 Fe 0.000000000000 0.000000000000 8.610000000000 8.0 6.0
44 8 Fe 1.435000000000 1.435000000000 10.045000000000 8.0 6.0
45 9 Fe 0.000000000000 0.000000000000 11.480000000000 8.0 6.0
[all …]
/dports/science/nwchem-data/nwchem-7.0.2-release/QA/tests/fe2-broken-symm/
H A Dfe2-broken-symm.out295 Fe (Iron)
504 2 1.036557 1 Fe s 1 0.303316 1 Fe s
516 4 0.962317 1 Fe py 3 0.259185 1 Fe px
522 3 0.962371 1 Fe px 4 -0.259226 1 Fe py
528 6 1.085611 1 Fe s 2 -0.444531 1 Fe s
534 9 1.065056 1 Fe pz 5 -0.369955 1 Fe pz
540 7 1.026608 1 Fe px 3 -0.356600 1 Fe px
547 8 1.026656 1 Fe py 4 -0.356616 1 Fe py
554 14 0.547862 1 Fe s 10 -0.524378 1 Fe s
561 22 1.205809 1 Fe dyz 28 0.839859 1 Fe dyz
[all …]
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/QA/tests/fe2-broken-symm/
H A Dfe2-broken-symm.out295 Fe (Iron)
504 2 1.036557 1 Fe s 1 0.303316 1 Fe s
516 4 0.962317 1 Fe py 3 0.259185 1 Fe px
522 3 0.962371 1 Fe px 4 -0.259226 1 Fe py
528 6 1.085611 1 Fe s 2 -0.444531 1 Fe s
534 9 1.065056 1 Fe pz 5 -0.369955 1 Fe pz
540 7 1.026608 1 Fe px 3 -0.356600 1 Fe px
547 8 1.026656 1 Fe py 4 -0.356616 1 Fe py
554 14 0.547862 1 Fe s 10 -0.524378 1 Fe s
561 22 1.205809 1 Fe dyz 28 0.839859 1 Fe dyz
[all …]
/dports/audio/lewton/lewton-0.10.2/cargo-crates/sha2-0.1.2/rust-crypto/src/
H A Dcurve25519.rs26 static FE_ZERO : Fe = Fe([0,0,0,0,0,0,0,0,0,0]);
27 static FE_ONE : Fe = Fe([1,0,0,0,0,0,0,0,0,0]);
65 fn add(self, _rhs: Fe) -> Fe { in add() argument
117 fn sub(self, _rhs: Fe) -> Fe { in sub() argument
190 fn mul(self, _rhs: Fe) -> Fe { in mul() argument
403 impl Fe { implementation
1067 x: Fe,
1068 y: Fe,
1069 z: Fe,
1074 x: Fe,
[all …]
/dports/devel/dtool/dtool-0.11.0/cargo-crates/rust-crypto-0.2.36/src/
H A Dcurve25519.rs26 static FE_ZERO : Fe = Fe([0,0,0,0,0,0,0,0,0,0]);
27 static FE_ONE : Fe = Fe([1,0,0,0,0,0,0,0,0,0]);
65 fn add(self, _rhs: Fe) -> Fe { in add() argument
117 fn sub(self, _rhs: Fe) -> Fe { in sub() argument
190 fn mul(self, _rhs: Fe) -> Fe { in mul() argument
403 impl Fe { impl
1067 x: Fe,
1068 y: Fe,
1069 z: Fe,
1074 x: Fe,
[all …]
/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/tests/QS/regtest-sym-4/
H A Dc_32_austerite.inp23 Fe 0.00000000 0.24500000 0.24500000 0.00000000 1.72480000 1.72480000
24 Fe 0.24500000 0.00000000 0.24500000 1.72480000 0.00000000 1.72480000
25 Fe 0.24500000 0.24500000 0.00000000 1.72480000 1.72480000 0.00000000
26 Fe 0.00000000 0.24500000 -0.24500000 0.00000000 1.72480000 -1.72480000
27 Fe 0.24500000 0.00000000 -0.24500000 1.72480000 0.00000000 -1.72480000
28 Fe 0.24500000 -0.24500000 0.00000000 1.72480000 -1.72480000 0.00000000
29 Fe 0.00000000 -0.24500000 0.24500000 0.00000000 -1.72480000 1.72480000
30 Fe -0.24500000 0.00000000 0.24500000 -1.72480000 0.00000000 1.72480000
31 Fe -0.24500000 0.24500000 0.00000000 -1.72480000 1.72480000 0.00000000
32 Fe 0.00000000 -0.24500000 -0.24500000 0.00000000 -1.72480000 -1.72480000
[all …]
H A Dc_32_hferrite54.inp23 Fe 0.30000000 0.30000000 0.30000000 1.29150000 1.29150000 1.29150000
24 Fe 0.30000000 0.00000000 0.00000000 -1.29150000 1.29150000 1.29150000
25 Fe 0.00000000 0.30000000 0.00000000 1.29150000 -1.29150000 1.29150000
26 Fe 0.00000000 0.00000000 0.30000000 1.29150000 1.29150000 -1.29150000
27 Fe -0.30000000 -0.30000000 -0.30000000 -1.29150000 -1.29150000 -1.29150000
28 Fe -0.30000000 0.00000000 0.00000000 1.29150000 -1.29150000 -1.29150000
29 Fe 0.00000000 -0.30000000 0.00000000 -1.29150000 1.29150000 -1.29150000
30 Fe 0.00000000 0.00000000 -0.30000000 -1.29150000 -1.29150000 1.29150000
37 Fe 0.64000000 0.32000000 0.32000000 0.00000000 2.75520000 2.75520000
38 Fe 0.32000000 0.64000000 0.32000000 2.75520000 0.00000000 2.75520000
[all …]
H A Dc_32_causterite.inp23 Fe 0.32000000 0.00000000 0.00000000 0.00000000 1.68960000 1.68960000
24 Fe 0.00000000 0.32000000 0.00000000 1.68960000 0.00000000 1.68960000
25 Fe 0.00000000 0.00000000 0.32000000 1.68960000 1.68960000 0.00000000
26 Fe 0.00000000 -0.32000000 0.32000000 0.00000000 1.68960000 -1.68960000
27 Fe -0.32000000 0.00000000 0.32000000 1.68960000 0.00000000 -1.68960000
28 Fe -0.32000000 0.32000000 0.00000000 1.68960000 -1.68960000 0.00000000
29 Fe 0.00000000 0.32000000 -0.32000000 0.00000000 -1.68960000 1.68960000
30 Fe 0.32000000 0.00000000 -0.32000000 -1.68960000 0.00000000 1.68960000
31 Fe 0.32000000 -0.32000000 0.00000000 -1.68960000 1.68960000 0.00000000
32 Fe -0.32000000 0.00000000 0.00000000 0.00000000 -1.68960000 -1.68960000
[all …]
H A Dc_32_cferrite.inp23 Fe 0.12000000 0.12000000 0.12000000 1.37760000 1.37760000 1.37760000
24 Fe 0.36000000 -0.12000000 -0.12000000 -1.37760000 1.37760000 1.37760000
25 Fe -0.12000000 0.36000000 -0.12000000 1.37760000 -1.37760000 1.37760000
26 Fe -0.12000000 -0.12000000 0.36000000 1.37760000 1.37760000 -1.37760000
27 Fe -0.12000000 -0.12000000 -0.12000000 -1.37760000 -1.37760000 -1.37760000
28 Fe -0.36000000 0.12000000 0.12000000 1.37760000 -1.37760000 -1.37760000
29 Fe 0.12000000 -0.36000000 0.12000000 -1.37760000 1.37760000 -1.37760000
30 Fe 0.12000000 0.12000000 -0.36000000 -1.37760000 -1.37760000 1.37760000
43 Fe -0.63500000 0.36500000 0.36500000 4.19020000 -1.54980000 -1.54980000
44 Fe 0.09500000 -0.36500000 -0.36500000 -4.19020000 -1.54980000 -1.54980000
[all …]
/dports/science/cp2k-data/cp2k-7.1.0/tests/QS/regtest-sym-4/
H A Dc_32_austerite.inp23 Fe 0.00000000 0.24500000 0.24500000 0.00000000 1.72480000 1.72480000
24 Fe 0.24500000 0.00000000 0.24500000 1.72480000 0.00000000 1.72480000
25 Fe 0.24500000 0.24500000 0.00000000 1.72480000 1.72480000 0.00000000
26 Fe 0.00000000 0.24500000 -0.24500000 0.00000000 1.72480000 -1.72480000
27 Fe 0.24500000 0.00000000 -0.24500000 1.72480000 0.00000000 -1.72480000
28 Fe 0.24500000 -0.24500000 0.00000000 1.72480000 -1.72480000 0.00000000
29 Fe 0.00000000 -0.24500000 0.24500000 0.00000000 -1.72480000 1.72480000
30 Fe -0.24500000 0.00000000 0.24500000 -1.72480000 0.00000000 1.72480000
31 Fe -0.24500000 0.24500000 0.00000000 -1.72480000 1.72480000 0.00000000
32 Fe 0.00000000 -0.24500000 -0.24500000 0.00000000 -1.72480000 -1.72480000
[all …]
H A Dc_32_hferrite54.inp23 Fe 0.30000000 0.30000000 0.30000000 1.29150000 1.29150000 1.29150000
24 Fe 0.30000000 0.00000000 0.00000000 -1.29150000 1.29150000 1.29150000
25 Fe 0.00000000 0.30000000 0.00000000 1.29150000 -1.29150000 1.29150000
26 Fe 0.00000000 0.00000000 0.30000000 1.29150000 1.29150000 -1.29150000
27 Fe -0.30000000 -0.30000000 -0.30000000 -1.29150000 -1.29150000 -1.29150000
28 Fe -0.30000000 0.00000000 0.00000000 1.29150000 -1.29150000 -1.29150000
29 Fe 0.00000000 -0.30000000 0.00000000 -1.29150000 1.29150000 -1.29150000
30 Fe 0.00000000 0.00000000 -0.30000000 -1.29150000 -1.29150000 1.29150000
37 Fe 0.64000000 0.32000000 0.32000000 0.00000000 2.75520000 2.75520000
38 Fe 0.32000000 0.64000000 0.32000000 2.75520000 0.00000000 2.75520000
[all …]
H A Dc_32_causterite.inp23 Fe 0.32000000 0.00000000 0.00000000 0.00000000 1.68960000 1.68960000
24 Fe 0.00000000 0.32000000 0.00000000 1.68960000 0.00000000 1.68960000
25 Fe 0.00000000 0.00000000 0.32000000 1.68960000 1.68960000 0.00000000
26 Fe 0.00000000 -0.32000000 0.32000000 0.00000000 1.68960000 -1.68960000
27 Fe -0.32000000 0.00000000 0.32000000 1.68960000 0.00000000 -1.68960000
28 Fe -0.32000000 0.32000000 0.00000000 1.68960000 -1.68960000 0.00000000
29 Fe 0.00000000 0.32000000 -0.32000000 0.00000000 -1.68960000 1.68960000
30 Fe 0.32000000 0.00000000 -0.32000000 -1.68960000 0.00000000 1.68960000
31 Fe 0.32000000 -0.32000000 0.00000000 -1.68960000 1.68960000 0.00000000
32 Fe -0.32000000 0.00000000 0.00000000 0.00000000 -1.68960000 -1.68960000
[all …]
H A Dc_32_cferrite.inp23 Fe 0.12000000 0.12000000 0.12000000 1.37760000 1.37760000 1.37760000
24 Fe 0.36000000 -0.12000000 -0.12000000 -1.37760000 1.37760000 1.37760000
25 Fe -0.12000000 0.36000000 -0.12000000 1.37760000 -1.37760000 1.37760000
26 Fe -0.12000000 -0.12000000 0.36000000 1.37760000 1.37760000 -1.37760000
27 Fe -0.12000000 -0.12000000 -0.12000000 -1.37760000 -1.37760000 -1.37760000
28 Fe -0.36000000 0.12000000 0.12000000 1.37760000 -1.37760000 -1.37760000
29 Fe 0.12000000 -0.36000000 0.12000000 -1.37760000 1.37760000 -1.37760000
30 Fe 0.12000000 0.12000000 -0.36000000 -1.37760000 -1.37760000 1.37760000
43 Fe -0.63500000 0.36500000 0.36500000 4.19020000 -1.54980000 -1.54980000
44 Fe 0.09500000 -0.36500000 -0.36500000 -4.19020000 -1.54980000 -1.54980000
[all …]
/dports/science/nwchem-data/nwchem-7.0.2-release/src/basis/libraries/
H A Dnasa_ames_cc-pv5z95 Fe S
114 Fe S
116 Fe S
118 Fe P
128 Fe P
130 Fe P
132 Fe P
134 Fe P
136 Fe P
138 Fe P
[all …]
H A Dnasa_ames_cc-pvqz88 Fe S
107 Fe S
109 Fe S
111 Fe P
121 Fe P
123 Fe P
125 Fe P
127 Fe P
129 Fe P
131 Fe P
[all …]
H A Dnasa_ames_cc-pvtz81 Fe S
100 Fe S
102 Fe S
104 Fe P
114 Fe P
116 Fe P
118 Fe P
120 Fe P
122 Fe P
124 Fe P
[all …]
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/basis/libraries/
H A Dnasa_ames_cc-pv5z95 Fe S
114 Fe S
116 Fe S
118 Fe P
128 Fe P
130 Fe P
132 Fe P
134 Fe P
136 Fe P
138 Fe P
[all …]
H A Dnasa_ames_cc-pvqz88 Fe S
107 Fe S
109 Fe S
111 Fe P
121 Fe P
123 Fe P
125 Fe P
127 Fe P
129 Fe P
131 Fe P
[all …]
H A Dnasa_ames_cc-pvtz81 Fe S
100 Fe S
102 Fe S
104 Fe P
114 Fe P
116 Fe P
118 Fe P
120 Fe P
122 Fe P
124 Fe P
[all …]
/dports/biology/jalview/jalview/examples/testdata/
H A Dplantfdx.annotations4 …|2,E|E|E|E|E|E|E|E|||||3,H|H|H|H|H|||||||||||Fe|||||Fe|||Fe||4,E|E||||||5,E|E|||||||||||6,H|H|H|H|…
5 …|2,E|E|E|E|E|E|E|E|||||3,H|H|H|H|H|||||||||||Fe|||||Fe|||Fe||4,E|E||||||5,E|E|||||||||||6,H|H|H|H|…
6 …|||||||||||||||||||||||||||||||||||||||||||||||||||||Fe|||||Fe|||Fe||||||||||||||||||||||||||||||F…
7 …|||||||||||||||||||||||||||||||||||||||||||||||||||||Fe|||||Fe|||Fe||||||||||||||||||||||||||||||F…
8 …|||||||||||||||||||||||||||||||||||||||||||||||||||||Fe|||||Fe|||Fe||||||||||||||||||||||||||||||F…
9 …|||||||||||||||||||||||||||||||||||||||||||||||||||||Fe|||||Fe|||Fe||||||||||||||||||||||||||||||F…
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/basis/libraries.bse/
H A Dnasa_ames_cc-pv5z39 # Fe
194 Fe S
213 Fe S
232 Fe S
251 Fe S
269 Fe S
271 Fe S
273 Fe P
283 Fe P
293 Fe P
[all …]
H A Dnasa_ames_cc-pvqz39 # Fe
186 Fe S
205 Fe S
224 Fe S
243 Fe S
261 Fe S
263 Fe S
265 Fe P
275 Fe P
285 Fe P
[all …]
H A Dnasa_ames_cc-pvtz39 # Fe
180 Fe S
199 Fe S
218 Fe S
237 Fe S
255 Fe S
257 Fe S
259 Fe P
269 Fe P
279 Fe P
[all …]
/dports/biology/jalview/jalview/examples/
H A Dplantfdx.features13 Iron-sulfur (2Fe-2S) FER_CAPAA -1 39 39 METAL
14 Iron-sulfur (2Fe-2S) FER_CAPAA -1 44 44 METAL
15 Iron-sulfur (2Fe-2S) FER_CAPAA -1 47 47 METAL
16 Iron-sulfur (2Fe-2S) FER_CAPAA -1 77 77 METAL
19 Iron-sulfur (2Fe-2S) FER_CAPAN -1 86 86 METAL
20 Iron-sulfur (2Fe-2S) FER_CAPAN -1 91 91 METAL
21 Iron-sulfur (2Fe-2S) FER_CAPAN -1 94 94 METAL
22 Iron-sulfur (2Fe-2S) FER_CAPAN -1 124 124 METAL
36 Iron-sulfur (2Fe-2S) FER1_PEA -1 91 91 METAL
37 Iron-sulfur (2Fe-2S) FER1_PEA -1 96 96 METAL
[all …]

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