Skip to content
GitLab
Menu
Projects
Groups
Snippets
Loading...
Help
Help
Support
Community forum
Keyboard shortcuts
?
Submit feedback
Contribute to GitLab
Sign in / Register
Toggle navigation
Menu
Open sidebar
OpenDAS
torchani
Commits
74a81f21
Unverified
Commit
74a81f21
authored
Jan 11, 2019
by
Gao, Xiang
Committed by
GitHub
Jan 11, 2019
Browse files
Add xyz files to be used in future tests (#164)
parent
06a6f381
Changes
1000
Hide whitespace changes
Inline
Side-by-side
Showing
20 changed files
with
420 additions
and
0 deletions
+420
-0
tools/generate-unit-test-expect/IRC/C1/C1-62.xyz
tools/generate-unit-test-expect/IRC/C1/C1-62.xyz
+21
-0
tools/generate-unit-test-expect/IRC/C1/C1-63.xyz
tools/generate-unit-test-expect/IRC/C1/C1-63.xyz
+21
-0
tools/generate-unit-test-expect/IRC/C1/C1-64.xyz
tools/generate-unit-test-expect/IRC/C1/C1-64.xyz
+21
-0
tools/generate-unit-test-expect/IRC/C1/C1-65.xyz
tools/generate-unit-test-expect/IRC/C1/C1-65.xyz
+21
-0
tools/generate-unit-test-expect/IRC/C1/C1-66.xyz
tools/generate-unit-test-expect/IRC/C1/C1-66.xyz
+21
-0
tools/generate-unit-test-expect/IRC/C1/C1-67.xyz
tools/generate-unit-test-expect/IRC/C1/C1-67.xyz
+21
-0
tools/generate-unit-test-expect/IRC/C1/C1-68.xyz
tools/generate-unit-test-expect/IRC/C1/C1-68.xyz
+21
-0
tools/generate-unit-test-expect/IRC/C1/C1-69.xyz
tools/generate-unit-test-expect/IRC/C1/C1-69.xyz
+21
-0
tools/generate-unit-test-expect/IRC/C1/C1-TS.xyz
tools/generate-unit-test-expect/IRC/C1/C1-TS.xyz
+21
-0
tools/generate-unit-test-expect/IRC/C2/C2-02.xyz
tools/generate-unit-test-expect/IRC/C2/C2-02.xyz
+21
-0
tools/generate-unit-test-expect/IRC/C2/C2-03.xyz
tools/generate-unit-test-expect/IRC/C2/C2-03.xyz
+21
-0
tools/generate-unit-test-expect/IRC/C2/C2-04.xyz
tools/generate-unit-test-expect/IRC/C2/C2-04.xyz
+21
-0
tools/generate-unit-test-expect/IRC/C2/C2-05.xyz
tools/generate-unit-test-expect/IRC/C2/C2-05.xyz
+21
-0
tools/generate-unit-test-expect/IRC/C2/C2-06.xyz
tools/generate-unit-test-expect/IRC/C2/C2-06.xyz
+21
-0
tools/generate-unit-test-expect/IRC/C2/C2-07.xyz
tools/generate-unit-test-expect/IRC/C2/C2-07.xyz
+21
-0
tools/generate-unit-test-expect/IRC/C2/C2-08.xyz
tools/generate-unit-test-expect/IRC/C2/C2-08.xyz
+21
-0
tools/generate-unit-test-expect/IRC/C2/C2-09.xyz
tools/generate-unit-test-expect/IRC/C2/C2-09.xyz
+21
-0
tools/generate-unit-test-expect/IRC/C2/C2-10.xyz
tools/generate-unit-test-expect/IRC/C2/C2-10.xyz
+21
-0
tools/generate-unit-test-expect/IRC/C2/C2-11.xyz
tools/generate-unit-test-expect/IRC/C2/C2-11.xyz
+21
-0
tools/generate-unit-test-expect/IRC/C2/C2-12.xyz
tools/generate-unit-test-expect/IRC/C2/C2-12.xyz
+21
-0
No files found.
Too many changes to show.
To preserve performance only
1000 of 1000+
files are displayed.
Plain diff
Email patch
tools/generate-unit-test-expect/IRC/C1/C1-62.xyz
0 → 100644
View file @
74a81f21
19
comment:c
C -0.7414100 -0.2855270 -1.7770990
C -1.0384420 -0.3053510 1.6428380
C 1.7148750 -0.2279870 -1.3522110
C 0.4391430 -0.8953660 -1.6647850
H 2.6143200 -0.7249670 -1.7157410
H 0.4915370 -1.9721071 -1.8269020
H -1.2615480 -1.3246940 1.3268501
H -0.8390690 0.7928000 -1.6695050
C 1.8395420 0.9053670 -0.6603540
H 2.8125701 1.3551390 -0.4830210
H 0.9763070 1.4111310 -0.2351120
C 0.1747840 -0.0264060 2.1086850
H 0.9502300 -0.7841940 2.1773391
H 0.4426610 0.9784880 2.4327919
C -2.1523860 0.6898690 1.5017500
H -1.8302110 1.6926990 1.8018020
H -2.5033700 0.7386620 0.4633730
H -3.0155561 0.4100540 2.1181390
H -1.6492460 -0.8417900 -1.9948150
tools/generate-unit-test-expect/IRC/C1/C1-63.xyz
0 → 100644
View file @
74a81f21
19
comment:c
C -0.7382470 -0.2870040 -1.7860250
C -1.0396080 -0.3031960 1.6469589
C 1.7171890 -0.2240020 -1.3683161
C 0.4406650 -0.8978510 -1.6632520
H 2.6139879 -0.7091130 -1.7539690
H 0.4911390 -1.9777991 -1.8037490
H -1.2563280 -1.3188339 1.3150290
H -0.8306570 0.7938950 -1.7019221
C 1.8429739 0.9026590 -0.6659980
H 2.8142149 1.3611830 -0.5015560
H 0.9818310 1.3922800 -0.2180610
C 0.1678530 -0.0270290 2.1292379
H 0.9445200 -0.7837350 2.1963530
H 0.4293300 0.9742570 2.4693339
C -2.1543641 0.6909820 1.5054190
H -1.8413880 1.6886120 1.8313370
H -2.4855151 0.7593480 0.4615870
H -3.0279961 0.3960670 2.0995491
H -1.6487650 -0.8444480 -1.9891790
tools/generate-unit-test-expect/IRC/C1/C1-64.xyz
0 → 100644
View file @
74a81f21
19
comment:c
C -0.7356760 -0.2887000 -1.7941070
C -1.0399441 -0.3004710 1.6503630
C 1.7193890 -0.2210700 -1.3830740
C 0.4424010 -0.8997190 -1.6648329
H 2.6137409 -0.6970330 -1.7855880
H 0.4918550 -1.9816310 -1.7902530
H -1.2484730 -1.3113080 1.2991570
H -0.8247340 0.7936550 -1.7264330
C 1.8464071 0.9000610 -0.6723450
H 2.8161831 1.3649580 -0.5172680
H 0.9874070 1.3772810 -0.2070810
C 0.1603360 -0.0276300 2.1521730
H 0.9387160 -0.7827780 2.2172811
H 0.4136030 0.9689940 2.5115759
C -2.1560831 0.6921210 1.5088840
H -1.8542130 1.6833920 1.8633330
H -2.4657130 0.7824700 0.4600840
H -3.0403719 0.3803740 2.0780079
H -1.6479800 -0.8470530 -1.9865940
tools/generate-unit-test-expect/IRC/C1/C1-65.xyz
0 → 100644
View file @
74a81f21
19
comment:c
C -0.7337280 -0.2904110 -1.8009170
C -1.0388650 -0.2967060 1.6514940
C 1.7214020 -0.2192550 -1.3961000
C 0.4441860 -0.9011540 -1.6690550
H 2.6137271 -0.6881550 -1.8112870
H 0.4933520 -1.9840720 -1.7860200
H -1.2362430 -1.3008040 1.2754240
H -0.8210120 0.7926490 -1.7426000
C 1.8495840 0.8970750 -0.6781860
H 2.8182950 1.3662580 -0.5293830
H 0.9925630 1.3648570 -0.1997470
C 0.1525440 -0.0278230 2.1761751
H 0.9338130 -0.7803370 2.2373450
H 0.3948870 0.9624440 2.5597830
C -2.1578751 0.6929890 1.5125020
H -1.8690140 1.6768860 1.8968920
H -2.4468260 0.8070650 0.4601020
H -3.0514290 0.3624850 2.0558650
H -1.6470730 -0.8494080 -1.9865540
tools/generate-unit-test-expect/IRC/C1/C1-66.xyz
0 → 100644
View file @
74a81f21
19
comment:c
C -0.7326520 -0.2919290 -1.8047510
C -1.0356300 -0.2915830 1.6478750
C 1.7230880 -0.2182190 -1.4067870
C 0.4458200 -0.9020400 -1.6749080
H 2.6138430 -0.6814050 -1.8316860
H 0.4954350 -1.9851260 -1.7904220
H -1.2180290 -1.2860730 1.2401290
H -0.8196730 0.7912670 -1.7483259
C 1.8523411 0.8934800 -0.6819860
H 2.8203969 1.3651810 -0.5368610
H 0.9971110 1.3539881 -0.1933250
C 0.1450100 -0.0275270 2.1988120
H 0.9311480 -0.7755560 2.2523949
H 0.3727790 0.9537470 2.6131041
C -2.1601729 0.6928420 1.5162460
H -1.8871520 1.6676210 1.9338820
H -2.4300489 0.8343770 0.4620700
H -3.0609550 0.3395560 2.0326359
H -1.6464250 -0.8513800 -1.9869460
tools/generate-unit-test-expect/IRC/C1/C1-67.xyz
0 → 100644
View file @
74a81f21
19
comment:c
C -0.7318160 -0.2932430 -1.8073879
C -1.0313880 -0.2855080 1.6430290
C 1.7248380 -0.2175690 -1.4167770
C 0.4476460 -0.9025270 -1.6826280
H 2.6142709 -0.6752230 -1.8503740
H 0.4981750 -1.9852639 -1.8011930
H -1.1973490 -1.2698650 1.2049490
H -0.8194120 0.7897600 -1.7480700
C 1.8551290 0.8888620 -0.6841870
H 2.8227379 1.3621060 -0.5410670
H 1.0015960 1.3426530 -0.1863280
C 0.1375620 -0.0259220 2.2205000
H 0.9295940 -0.7682450 2.2664340
H 0.3491090 0.9455260 2.6653619
C -2.1634009 0.6914740 1.5201600
H -1.9079781 1.6563590 1.9705369
H -2.4165111 0.8607480 0.4658890
H -3.0692461 0.3141660 2.0099940
H -1.6456920 -0.8530060 -1.9881420
tools/generate-unit-test-expect/IRC/C1/C1-68.xyz
0 → 100644
View file @
74a81f21
19
comment:c
C -0.7303720 -0.2943080 -1.8114170
C -1.0281481 -0.2794140 1.6426630
C 1.7272969 -0.2171150 -1.4284340
C 0.4503620 -0.9026600 -1.6943220
H 2.6155341 -0.6679650 -1.8715270
H 0.5022100 -1.9845459 -1.8199910
H -1.1787090 -1.2558750 1.1820270
H -0.8191020 0.7881910 -1.7450100
C 1.8584141 0.8820240 -0.6851420
H 2.8255110 1.3564410 -0.5423870
H 1.0064530 1.3277730 -0.1774040
C 0.1298710 -0.0214600 2.2425780
H 0.9278160 -0.7576880 2.2845409
H 0.3259260 0.9422780 2.7106781
C -2.1679070 0.6891520 1.5247540
H -1.9286140 1.6465020 1.9993680
H -2.4083049 0.8787300 0.4709710
H -3.0765641 0.2922780 1.9934570
H -1.6441040 -0.8541660 -1.9926140
tools/generate-unit-test-expect/IRC/C1/C1-69.xyz
0 → 100644
View file @
74a81f21
19
comment:c
C -0.7284550 -0.2952330 -1.8156230
C -1.0260490 -0.2732710 1.6452399
C 1.7304150 -0.2169930 -1.4410380
C 0.4537690 -0.9025650 -1.7085730
H 2.6174741 -0.6602230 -1.8940870
H 0.5071400 -1.9831300 -1.8445970
H -1.1623150 -1.2437320 1.1678931
H -0.8186700 0.7864470 -1.7387620
C 1.8623930 0.8733580 -0.6850990
H 2.8290091 1.3485301 -0.5415470
H 1.0119870 1.3102630 -0.1671610
C 0.1222380 -0.0146180 2.2634020
H 0.9261080 -0.7445160 2.3033459
H 0.3038760 0.9431860 2.7491391
C -2.1737311 0.6862580 1.5301980
H -1.9484810 1.6385740 2.0214980
H -2.4057400 0.8894000 0.4770710
H -3.0830519 0.2735820 1.9837420
H -1.6419100 -0.8549510 -1.9986330
tools/generate-unit-test-expect/IRC/C1/C1-TS.xyz
0 → 100644
View file @
74a81f21
19
comment:c
C 0.0000000 0.0000000 0.0000000
C 0.0000000 0.0000000 2.4042189
C 2.4174449 0.0000000 0.2377760
C 1.2340569 -0.5462760 -0.2724330
H 3.3348629 -0.5778070 0.1502880
H 1.2504470 -1.5295520 -0.7381850
H -0.2309780 -1.0565940 2.3015790
H -0.1002050 1.0657040 0.1884870
C 2.3826370 1.0817060 1.1018480
H 3.3049970 1.4189110 1.5703110
H 1.6451430 1.8684460 0.9686110
C 1.2835680 0.3669010 2.7692370
H 2.0046611 -0.4043100 3.0188200
H 1.4200250 1.3112700 3.2951190
C -1.1679720 0.9292590 2.6118190
H -0.8782610 1.9744860 2.4422801
H -2.0124280 0.6858920 1.9595360
H -1.5325780 0.8610840 3.6445460
H -0.8794590 -0.5437100 -0.2753760
tools/generate-unit-test-expect/IRC/C2/C2-02.xyz
0 → 100644
View file @
74a81f21
19
comment:c
C -1.2082570 0.2989190 -1.1191930
C -1.2055870 0.2994020 0.9217600
C 0.1013560 0.2985120 1.4056799
C 1.4678440 -0.4630310 -0.4944690
C 0.5968010 -1.3313620 -1.1050330
C -0.7059570 -0.9501290 -1.4623610
H -2.2429130 0.5284100 -1.3688980
H -1.7648170 1.2345721 0.9528830
H 2.4234240 -0.8180980 -0.1149220
H 0.8568090 -2.3878901 -1.1601000
H -1.4004210 -1.7202630 -1.7930210
H 0.4767810 -0.5990490 1.8867720
H -1.8166730 -0.5836530 1.0876540
H 1.4008590 0.6065960 -0.6511220
H -0.5554090 1.1693980 -1.1437850
C 0.8973470 1.5823350 1.6245030
H 0.4418700 2.1974931 2.4100211
H 1.9255340 1.3514540 1.9174260
H 0.9273650 2.1814289 0.7052000
tools/generate-unit-test-expect/IRC/C2/C2-03.xyz
0 → 100644
View file @
74a81f21
19
comment:c
C -1.2087640 0.2982480 -1.1135190
C -1.1974200 0.3047440 0.9170230
C 0.1155930 0.2962790 1.3916340
C 1.4588979 -0.4595610 -0.4806260
C 0.5937750 -1.3307550 -1.1063679
C -0.7047740 -0.9524700 -1.4639890
H -2.2445560 0.5253980 -1.3614730
H -1.7484070 1.2446270 0.9500180
H 2.4160149 -0.8138870 -0.1035620
H 0.8571840 -2.3863609 -1.1628520
H -1.4007490 -1.7223769 -1.7920150
H 0.4754160 -0.5939040 1.8970110
H -1.8132631 -0.5727510 1.0943960
H 1.4055560 0.6066570 -0.6679260
H -0.5587110 1.1705320 -1.1560010
C 0.8869280 1.5740041 1.6251390
H 0.4433030 2.1845040 2.4226770
H 1.9248250 1.3660229 1.9031180
H 0.9080400 2.2018449 0.7234990
tools/generate-unit-test-expect/IRC/C2/C2-04.xyz
0 → 100644
View file @
74a81f21
19
comment:c
C -1.2099290 0.2994430 -1.0980520
C -1.1946549 0.3068430 0.8995830
C 0.1294820 0.2896040 1.3766850
C 1.4491260 -0.4534240 -0.4652360
C 0.5891310 -1.3310159 -1.1073660
C -0.7020510 -0.9560150 -1.4640239
H -2.2442141 0.5238490 -1.3568569
H -1.7381690 1.2501390 0.9630450
H 2.4067991 -0.8094640 -0.0902800
H 0.8589930 -2.3847771 -1.1679831
H -1.3983819 -1.7228400 -1.7984180
H 0.4706140 -0.5912990 1.9107630
H -1.8143220 -0.5638580 1.0996250
H 1.4128590 0.6083590 -0.6831440
H -0.5611520 1.1718100 -1.1702811
C 0.8844750 1.5730610 1.6260170
H 0.4371210 2.1680501 2.4334230
H 1.9261090 1.3733770 1.8959000
H 0.8924290 2.2106400 0.7311540
tools/generate-unit-test-expect/IRC/C2/C2-05.xyz
0 → 100644
View file @
74a81f21
19
comment:c
C -1.2109900 0.3013420 -1.0799479
C -1.1940470 0.3075690 0.8797150
C 0.1422570 0.2835740 1.3625880
C 1.4402870 -0.4469090 -0.4504610
C 0.5844230 -1.3316450 -1.1083471
C -0.6991290 -0.9595070 -1.4633090
H -2.2429719 0.5232230 -1.3524491
H -1.7319460 1.2520260 0.9776790
H 2.3990619 -0.8052170 -0.0794090
H 0.8616740 -2.3831069 -1.1752070
H -1.3956020 -1.7221270 -1.8068410
H 0.4634000 -0.5872580 1.9254770
H -1.8147750 -0.5578030 1.1029069
H 1.4215320 0.6092380 -0.6993710
H -0.5634190 1.1727530 -1.1834130
C 0.8834850 1.5723920 1.6264319
H 0.4320620 2.1568940 2.4395320
H 1.9271910 1.3789550 1.8928790
H 0.8840360 2.2164049 0.7363130
tools/generate-unit-test-expect/IRC/C2/C2-06.xyz
0 → 100644
View file @
74a81f21
19
comment:c
C -1.2120080 0.3034730 -1.0612690
C -1.1941700 0.3079270 0.8594780
C 0.1547430 0.2777650 1.3486260
C 1.4317230 -0.4402030 -0.4357320
C 0.5799230 -1.3324701 -1.1092790
C -0.6963930 -0.9628530 -1.4622650
H -2.2414651 0.5228240 -1.3477390
H -1.7268540 1.2521681 0.9919650
H 2.3918159 -0.8010890 -0.0693500
H 0.8650450 -2.3812850 -1.1837970
H -1.3927420 -1.7207720 -1.8162370
H 0.4551710 -0.5822100 1.9399610
H -1.8144619 -0.5529890 1.1047200
H 1.4308320 0.6091350 -0.7158430
H -0.5658420 1.1731300 -1.1953440
C 0.8829120 1.5717590 1.6266060
H 0.4270070 2.1474710 2.4437270
H 1.9279680 1.3836190 1.8916640
H 0.8784970 2.2208569 0.7403920
tools/generate-unit-test-expect/IRC/C2/C2-07.xyz
0 → 100644
View file @
74a81f21
19
comment:c
C -1.2130210 0.3056310 -1.0425950
C -1.1944910 0.3081720 0.8393550
C 0.1672000 0.2719710 1.3344270
C 1.4230790 -0.4333360 -0.4207600
C 0.5757320 -1.3333900 -1.1100650
C -0.6939970 -0.9659830 -1.4609940
H -2.2399249 0.5224150 -1.3425080
H -1.7219570 1.2511830 1.0052871
H 2.3845220 -0.7970050 -0.0592550
H 0.8691230 -2.3792081 -1.1934659
H -1.3898700 -1.7188700 -1.8264170
H 0.4464860 -0.5764560 1.9534750
H -1.8134480 -0.5489180 1.1050030
H 1.4403970 0.6080730 -0.7319570
H -0.5686060 1.1729690 -1.2059520
C 0.8825250 1.5711120 1.6265950
H 0.4217210 2.1385190 2.4469471
H 1.9285760 1.3879260 1.8913980
H 0.8743910 2.2247729 0.7439760
tools/generate-unit-test-expect/IRC/C2/C2-08.xyz
0 → 100644
View file @
74a81f21
19
comment:c
C -1.2140510 0.3076980 -1.0241880
C -1.1947150 0.3083900 0.8195460
C 0.1797030 0.2661150 1.3197790
C 1.4141550 -0.4263380 -0.4054050
C 0.5719090 -1.3343220 -1.1106180
C -0.6920150 -0.9688410 -1.4595200
H -2.2384951 0.5218800 -1.3365780
H -1.7168550 1.2493700 1.0173250
H 2.3768489 -0.7929110 -0.0485880
H 0.8739500 -2.3767650 -1.2040540
H -1.3870130 -1.7164040 -1.8373120
H 0.4377450 -0.5702550 1.9653820
H -1.8117580 -0.5454250 1.1036750
H 1.4499820 0.6060790 -0.7472310
H -0.5717550 1.1723410 -1.2151051
C 0.8822470 1.5704160 1.6264009
H 0.4160970 2.1294320 2.4495709
H 1.9290910 1.3921410 1.8917220
H 0.8711480 2.2285349 0.7473430
tools/generate-unit-test-expect/IRC/C2/C2-09.xyz
0 → 100644
View file @
74a81f21
19
comment:c
C -1.2151150 0.3096020 -1.0062460
C -1.1946549 0.3086020 0.8002100
C 0.1922770 0.2601780 1.3045321
C 1.4048140 -0.4192380 -0.3895770
C 0.5684740 -1.3351910 -1.1108640
C -0.6904780 -0.9713930 -1.4578490
H -2.2372930 0.5211710 -1.3298410
H -1.7113550 1.2469420 1.0278380
H 2.3685710 -0.7887750 -0.0369720
H 0.8795620 -2.3738430 -1.2154310
H -1.3841820 -1.7133310 -1.8488730
H 0.4292980 -0.5638970 1.9751450
H -1.8094100 -0.5424610 1.1007431
H 1.4593480 0.6032120 -0.7612270
H -0.5752270 1.1713170 -1.2227080
C 0.8820460 1.5696390 1.6260060
H 0.4100700 2.1198590 2.4517679
H 1.9295490 1.3963960 1.8924650
H 0.8684980 2.2323711 0.7506520
tools/generate-unit-test-expect/IRC/C2/C2-10.xyz
0 → 100644
View file @
74a81f21
19
comment:c
C -1.2162319 0.3112940 -0.9889850
C -1.1941791 0.3088040 0.7815240
C 0.2049490 0.2541530 1.2885740
C 1.3949569 -0.4120580 -0.3732000
C 0.5654190 -1.3359250 -1.1107440
C -0.6893850 -0.9736210 -1.4559830
H -2.2364199 0.5202780 -1.3222810
H -1.7053660 1.2440950 1.0366350
H 2.3595281 -0.7845680 -0.0241330
H 0.8859810 -2.3703251 -1.2274491
H -1.3813750 -1.7096100 -1.8610430
H 0.4214600 -0.5576900 1.9823270
H -1.8064330 -0.5400180 1.0963260
H 1.4682430 0.5996070 -0.7735320
H -0.5789400 1.1699851 -1.2287360
C 0.8819090 1.5687490 1.6253870
H 0.4036000 2.1095750 2.4536090
H 1.9299639 1.4007550 1.8935291
H 0.8662880 2.2364271 0.7540040
tools/generate-unit-test-expect/IRC/C2/C2-11.xyz
0 → 100644
View file @
74a81f21
19
comment:c
C -1.2174220 0.3127480 -0.9726330
C -1.1931990 0.3089800 0.7636830
C 0.2177400 0.2480470 1.2718281
C 1.3845150 -0.4048200 -0.3562230
C 0.5627100 -1.3364559 -1.1102010
C -0.6887070 -0.9755250 -1.4539330
H -2.2359669 0.5192090 -1.3139740
H -1.6988450 1.2410229 1.0436651
H 2.3496060 -0.7802660 -0.0098690
H 0.8932060 -2.3660929 -1.2399390
H -1.3785690 -1.7052161 -1.8737580
H 0.4145730 -0.5519510 1.9865680
H -1.8028580 -0.5380900 1.0906529
H 1.4764529 0.5954550 -0.7837660
H -0.5828460 1.1684580 -1.2332799
C 0.8818310 1.5677100 1.6245151
H 0.3966660 2.0984211 2.4551179
H 1.9303430 1.4052430 1.8948520
H 0.8644180 2.2407920 0.7574700
tools/generate-unit-test-expect/IRC/C2/C2-12.xyz
0 → 100644
View file @
74a81f21
19
comment:c
C -1.2187051 0.3139520 -0.9574250
C -1.1916569 0.3091050 0.7468820
C 0.2306550 0.2418780 1.2542710
C 1.3734519 -0.3975440 -0.3386300
C 0.5602970 -1.3367140 -1.1091830
C -0.6884010 -0.9771190 -1.4517190
H -2.2360151 0.5179640 -1.3050700
H -1.6917731 1.2378960 1.0490260
H 2.3387361 -0.7758510 0.0059480
H 0.9012150 -2.3610351 -1.2527050
H -1.3757250 -1.7001480 -1.8869560
H 0.4089900 -0.5469860 1.9876270
H -1.7987170 -0.5366650 1.0840430
H 1.4838270 0.5909590 -0.7916310
H -0.5869260 1.1668600 -1.2365390
C 0.8818130 1.5664840 1.6233640
H 0.3892660 2.0862801 2.4562881
H 1.9306840 1.4098600 1.8963881
H 0.8628030 2.2455111 0.7610950
Prev
1
2
3
4
5
6
7
8
…
50
Next
Write
Preview
Markdown
is supported
0%
Try again
or
attach a new file
.
Attach a file
Cancel
You are about to add
0
people
to the discussion. Proceed with caution.
Finish editing this message first!
Cancel
Please
register
or
sign in
to comment