Unverified Commit 74a81f21 authored by Gao, Xiang's avatar Gao, Xiang Committed by GitHub
Browse files

Add xyz files to be used in future tests (#164)

parent 06a6f381
18
comment:c
C -1.0191211 0.6468700 -0.9265680
C -1.0918570 0.6501680 1.7845740
C 0.1631260 0.6499260 2.2226291
C 1.7915961 0.6386500 0.0552040
C 1.1882970 -0.3941300 -0.5404140
C -0.1941010 -0.4015160 -1.0375240
H -2.0565140 0.5867130 -1.2475510
H -1.6457390 1.5720260 1.6244930
H 0.6960420 1.5726891 2.4403360
H 2.7851150 0.5400420 0.4839720
H 1.6872820 -1.3603250 -0.5830970
H 0.6992720 -0.2730440 2.4189661
H -1.6341740 -0.2734930 1.6072910
H 1.3446190 1.6263990 0.1025540
H -0.6839110 1.6041700 -0.5483410
N -0.6461390 -1.6816770 -1.5136340
H -1.6292880 -1.8039110 -1.2926340
H -0.5624870 -1.7381279 -2.5248389
18
comment:c
C -1.0188890 0.6479150 -0.9382690
C -1.0973541 0.6510410 1.8013570
C 0.1575230 0.6509530 2.2385299
C 1.7995710 0.6381200 0.0423830
C 1.1895660 -0.3949060 -0.5449950
C -0.1948640 -0.4018360 -1.0412370
H -2.0537810 0.5888720 -1.2673060
H -1.6510230 1.5729530 1.6403160
H 0.6909880 1.5738400 2.4547999
H 2.7956769 0.5377620 0.4646710
H 1.6873100 -1.3619030 -0.5875110
H 0.6957980 -0.2721580 2.4289739
H -1.6376750 -0.2727750 1.6183890
H 1.3526011 1.6258080 0.0949550
H -0.6866520 1.6026540 -0.5508670
N -0.6470890 -1.6821040 -1.5108880
H -1.6421040 -1.7822520 -1.3379101
H -0.5093100 -1.7694280 -2.5139420
18
comment:c
C -1.0186400 0.6489010 -0.9489560
C -1.1025651 0.6519200 1.8174011
C 0.1523400 0.6519970 2.2536089
C 1.8066970 0.6374520 0.0300910
C 1.1906720 -0.3958040 -0.5497680
C -0.1956100 -0.4022010 -1.0450130
H -2.0511701 0.5910910 -1.2854320
H -1.6561900 1.5738750 1.6560040
H 0.6861000 1.5749871 2.4690800
H 2.8051610 0.5354830 0.4463550
H 1.6874191 -1.3635200 -0.5917280
H 0.6924260 -0.2712230 2.4389451
H -1.6410670 -0.2720260 1.6293790
H 1.3599520 1.6251730 0.0870560
H -0.6890990 1.6011730 -0.5532080
N -0.6481870 -1.6820670 -1.5080450
H -1.6528690 -1.7597719 -1.3889430
H -0.4519060 -1.8040420 -2.4976230
18
comment:c
C -1.0184110 0.6498660 -0.9586760
C -1.1074620 0.6527940 1.8326460
C 0.1475110 0.6530750 2.2679820
C 1.8130680 0.6366170 0.0182280
C 1.1915931 -0.3968580 -0.5546490
C -0.1963860 -0.4025850 -1.0487550
H -2.0487411 0.5933710 -1.3019370
H -1.6611921 1.5747761 1.6713810
H 0.6814280 1.5761600 2.4830041
H 2.8136690 0.5332220 0.4289330
H 1.6876340 -1.3651741 -0.5958550
H 0.6892320 -0.2702310 2.4486971
H -1.6443080 -0.2712620 1.6401280
H 1.3666160 1.6243809 0.0790280
H -0.6912670 1.5997550 -0.5553380
N -0.6493800 -1.6815031 -1.5052650
H -1.6605130 -1.7374960 -1.4447820
H -0.3917510 -1.8417950 -2.4749751
18
comment:c
C -1.0182000 0.6508660 -0.9677170
C -1.1120890 0.6536590 1.8472850
C 0.1429200 0.6542000 2.2819400
C 1.8188720 0.6356070 0.0065860
C 1.1923230 -0.3981000 -0.5595760
C -0.1972170 -0.4029580 -1.0523990
H -2.0465691 0.5956830 -1.3169150
H -1.6660269 1.5756429 1.6864120
H 0.6768910 1.5773910 2.4967020
H 2.8214281 0.5309740 0.4121260
H 1.6878860 -1.3669209 -0.5999570
H 0.6862020 -0.2691570 2.4582870
H -1.6473531 -0.2704960 1.6505520
H 1.3727241 1.6234140 0.0707120
H -0.6930830 1.5984650 -0.5575220
N -0.6505630 -1.6805100 -1.5026790
H -1.6642359 -1.7162189 -1.5042710
H -0.3312430 -1.8812100 -2.4459770
18
comment:c
C -1.0179780 0.6519730 -0.9763550
C -1.1165251 0.6545200 1.8615741
C 0.1385240 0.6553720 2.2956560
C 1.8242270 0.6344310 -0.0049310
C 1.1928250 -0.3995300 -0.5644570
C -0.1981360 -0.4033050 -1.0559460
H -2.0446351 0.5980400 -1.3306470
H -1.6707590 1.5764790 1.7012990
H 0.6724030 1.5786830 2.5104251
H 2.8287060 0.5287560 0.3954840
H 1.6881011 -1.3687741 -0.6041170
H 0.6833250 -0.2679850 2.4678690
H -1.6502330 -0.2697230 1.6607640
H 1.3783600 1.6222770 0.0621130
H -0.6944220 1.5974400 -0.5601800
N -0.6516490 -1.6791620 -1.5004660
H -1.6634530 -1.6970110 -1.5659651
H -0.2719680 -1.9215860 -2.4107659
18
comment:c
C -1.0177060 0.6532340 -0.9848400
C -1.1208431 0.6553920 1.8757470
C 0.1342400 0.6566100 2.3093779
C 1.8292609 0.6331070 -0.0164770
C 1.1930780 -0.4011380 -0.5692320
C -0.1991320 -0.4036080 -1.0594440
H -2.0428770 0.6004930 -1.3434891
H -1.6754839 1.5772960 1.7163280
H 0.6678230 1.5800620 2.5245490
H 2.8357241 0.5265740 0.3786180
H 1.6882070 -1.3707319 -0.6083880
H 0.6805600 -0.2666940 2.4776320
H -1.6529970 -0.2689290 1.6709220
H 1.3836490 1.6209790 0.0532090
H -0.6951560 1.5968260 -0.5637840
N -0.6525270 -1.6775891 -1.4987420
H -1.6580600 -1.6804030 -1.6284360
H -0.2156850 -1.9623330 -2.3699551
18
comment:c
C -1.0173260 0.6546870 -0.9934200
C -1.1251140 0.6562970 1.8900330
C 0.1299730 0.6579470 2.3233910
C 1.8340800 0.6316540 -0.0281770
C 1.1931080 -0.4029170 -0.5739250
C -0.2002050 -0.4038650 -1.0628780
H -2.0412519 0.6030240 -1.3556620
H -1.6802990 1.5781100 1.7317700
H 0.6629650 1.5815670 2.5395451
H 2.8426211 0.5244160 0.3613060
H 1.6881239 -1.3728310 -0.6127490
H 0.6778740 -0.2652380 2.4877291
H -1.6556460 -0.2680940 1.6810859
H 1.3888350 1.6196100 0.0437560
H -0.6951400 1.5968260 -0.5689500
N -0.6531410 -1.6759959 -1.4975960
H -1.6481830 -1.6668670 -1.6905540
H -0.1634720 -2.0019939 -2.3247089
18
comment:c
C -1.0167691 0.6563520 -1.0023310
C -1.1294090 0.6572640 1.9046810
C 0.1256260 0.6594300 2.3380010
C 1.8387960 0.6300920 -0.0401480
C 1.1929340 -0.4048350 -0.5785720
C -0.2013500 -0.4041030 -1.0662659
H -2.0397079 0.6056130 -1.3673720
H -1.6853310 1.5789360 1.7479880
H 0.6576490 1.5832430 2.5559001
H 2.8494940 0.5222080 0.3434290
H 1.6877470 -1.3751090 -0.6170380
H 0.6752830 -0.2635510 2.4982109
H -1.6581570 -0.2671930 1.6912800
H 1.3943150 1.6183480 0.0332690
H -0.6942390 1.5975800 -0.5761620
N -0.6534310 -1.6745501 -1.4971290
H -1.6343240 -1.6566330 -1.7508320
H -0.1164530 -2.0397129 -2.2766490
18
comment:c
C -1.0159420 0.6581960 -1.0118279
C -1.1337820 0.6583170 1.9199380
C 0.1211550 0.6610960 2.3534231
C 1.8434980 0.6284890 -0.0524590
C 1.1925800 -0.4068350 -0.5831320
C -0.2025040 -0.4043740 -1.0697440
H -2.0381269 0.6082630 -1.3789680
H -1.6907240 1.5797820 1.7654550
H 0.6517520 1.5851220 2.5740261
H 2.8563981 0.5199170 0.3249730
H 1.6870379 -1.3775409 -0.6210500
H 0.6728290 -0.2615760 2.5090640
H -1.6604900 -0.2661940 1.7015200
H 1.4001390 1.6172550 0.0218170
H -0.6924310 1.5990200 -0.5854940
N -0.6534140 -1.6734030 -1.4974090
H -1.6174910 -1.6495841 -1.8077390
H -0.0754320 -2.0748911 -2.2275989
18
comment:c
C -1.0147541 0.6601380 -1.0221601
C -1.1382550 0.6594910 1.9360130
C 0.1165310 0.6629800 2.3698521
C 1.8482140 0.6269420 -0.0650910
C 1.1920880 -0.4088600 -0.5875290
C -0.2035890 -0.4047430 -1.0734600
H -2.0363441 0.6109530 -1.3909240
H -1.6965801 1.5806600 1.7845891
H 0.6452680 1.5872080 2.5941479
H 2.8632560 0.5175920 0.3062150
H 1.6859450 -1.3801190 -0.6244270
H 0.6705040 -0.2592710 2.5203550
H -1.6625960 -0.2650530 1.7118640
H 1.4066120 1.6165860 0.0087320
H -0.6898730 1.6008900 -0.5965880
N -0.6531440 -1.6727329 -1.4984590
H -1.5987370 -1.6452630 -1.8603179
H -0.0409500 -2.1065071 -2.1800621
18
comment:c
C -1.0131400 0.6620140 -1.0334210
C -1.1428640 0.6608490 1.9530740
C 0.1116880 0.6651330 2.3875260
C 1.8530430 0.6255750 -0.0781760
C 1.1915330 -0.4108960 -0.5916740
C -0.2044620 -0.4052850 -1.0776210
H -2.0341351 0.6136360 -1.4038039
H -1.7029409 1.5816170 1.8055350
H 0.6381750 1.5895280 2.6164470
H 2.8699169 0.5152200 0.2876890
H 1.6842920 -1.3829670 -0.6264020
H 0.6682060 -0.2565890 2.5323620
H -1.6644779 -0.2637010 1.7224420
H 1.4137970 1.6164761 -0.0060690
H -0.6866410 1.6029561 -0.6093380
N -0.6526820 -1.6726230 -1.5003520
H -1.5797300 -1.6432430 -1.9066679
H -0.0135650 -2.1339591 -2.1371009
18
comment:c
C -1.0110610 0.6636430 -1.0456270
C -1.1475821 0.6624960 1.9712410
C 0.1066810 0.6676470 2.4065061
C 1.8578370 0.6244210 -0.0915440
C 1.1910840 -0.4129540 -0.5957210
C -0.2049830 -0.4060830 -1.0824240
H -2.0312979 0.6161570 -1.4180800
H -1.7098060 1.5827410 1.8284980
H 0.6305000 1.5921590 2.6410489
H 2.8761871 0.5130090 0.2697840
H 1.6823580 -1.3860210 -0.6272090
H 0.6660090 -0.2534270 2.5450749
H -1.6661251 -0.2620150 1.7334220
H 1.4210880 1.6166790 -0.0217730
H -0.6830890 1.6048880 -0.6230830
N -0.6520870 -1.6730760 -1.5031360
H -1.5625221 -1.6432850 -1.9449390
H 0.0068460 -2.1568310 -2.1013839
18
comment:c
C -1.0085880 0.6648550 -1.0583080
C -1.1523710 0.6644860 1.9902120
C 0.1014340 0.6705930 2.4267540
C 1.8626111 0.6234420 -0.1051460
C 1.1908420 -0.4150890 -0.5997010
C -0.2050540 -0.4071380 -1.0879210
H -2.0278170 0.6183290 -1.4335200
H -1.7171220 1.5840600 1.8530790
H 0.6221980 1.5951490 2.6678300
H 2.8818481 0.5109290 0.2532460
H 1.6800830 -1.3894210 -0.6264390
H 0.6639120 -0.2496710 2.5583179
H -1.6674330 -0.2599270 1.7443740
H 1.4287560 1.6173331 -0.0394090
H -0.6796720 1.6062911 -0.6366400
N -0.6513810 -1.6740350 -1.5068040
H -1.5485460 -1.6447120 -1.9746490
H 0.0210610 -2.1745181 -2.0750721
18
comment:c
C -1.0058120 0.6655420 -1.0710230
C -1.1571470 0.6669120 2.0097330
C 0.0961110 0.6740830 2.4478641
C 1.8671590 0.6225510 -0.1188190
C 1.1908070 -0.4174270 -0.6035990
C -0.2046740 -0.4084760 -1.0940080
H -2.0238259 0.6201080 -1.4495600
H -1.7248460 1.5856301 1.8790250
H 0.6132320 1.5985980 2.6967800
H 2.8867140 0.5090950 0.2383050
H 1.6774720 -1.3932590 -0.6240710
H 0.6620170 -0.2452040 2.5718510
H -1.6682570 -0.2573200 1.7549350
H 1.4362020 1.6181350 -0.0584710
H -0.6764470 1.6069100 -0.6492730
N -0.6505350 -1.6754210 -1.5113760
H -1.5382190 -1.6467021 -1.9967840
H 0.0304250 -2.1871431 -2.0587921
18
comment:c
C -1.0029440 0.6656400 -1.0831980
C -1.1617610 0.6698120 2.0294070
C 0.0908030 0.6781580 2.4695301
C 1.8713580 0.6216510 -0.1323680
C 1.1909180 -0.4200340 -0.6073770
C -0.2039140 -0.4100970 -1.1005549
H -2.0195329 0.6213900 -1.4656169
H -1.7329530 1.5874350 1.9063179
H 0.6035450 1.6024960 2.7279251
H 2.8906500 0.5074390 0.2252090
H 1.6744781 -1.3975700 -0.6200490
H 0.6605460 -0.2399130 2.5851350
H -1.6683420 -0.2540850 1.7644210
H 1.4436589 1.6191421 -0.0795430
H -0.6736460 1.6067740 -0.6606150
N -0.6494930 -1.6770720 -1.5169760
H -1.5312190 -1.6488380 -2.0130219
H 0.0364170 -2.1956530 -2.0514171
18
comment:c
C -1.0002220 0.6651790 -1.0944030
C -1.1661659 0.6731010 2.0487571
C 0.0854920 0.6826960 2.4914219
C 1.8754590 0.6207120 -0.1459770
C 1.1909530 -0.4229150 -0.6105720
C -0.2028950 -0.4118940 -1.1073350
H -2.0152500 0.6221350 -1.4810340
H -1.7413980 1.5893590 1.9344940
H 0.5931740 1.6066390 2.7608850
H 2.8937070 0.5056210 0.2142360
H 1.6703730 -1.4025739 -0.6127810
H 0.6595340 -0.2338820 2.5976601
H -1.6675310 -0.2502250 1.7720320
H 1.4523840 1.6207610 -0.1047340
H -0.6714750 1.6058980 -0.6702810
N -0.6481930 -1.6788080 -1.5236059
H -1.5265470 -1.6507990 -2.0255489
H 0.0404530 -2.2010090 -2.0508721
18
comment:c
C -0.9977720 0.6643150 -1.1047471
C -1.1703690 0.6766410 2.0676639
C 0.0803300 0.6875570 2.5130019
C 1.8796780 0.6197450 -0.1599580
C 1.1905870 -0.4261120 -0.6124490
C -0.2017770 -0.4137770 -1.1140510
H -2.0109069 0.6225590 -1.4964271
H -1.7502160 1.5912110 1.9635130
H 0.5823630 1.6108350 2.7949209
H 2.8960710 0.5036160 0.2050900
H 1.6645130 -1.4083700 -0.6009530
H 0.6591540 -0.2272160 2.6087620
H -1.6659050 -0.2458380 1.7778490
H 1.4622951 1.6227410 -0.1336960
H -0.6704990 1.6041080 -0.6772590
N -0.6465320 -1.6804680 -1.5312660
H -1.5230690 -1.6524030 -2.0363569
H 0.0437280 -2.2039969 -2.0550799
18
comment:c
C -0.9956070 0.6630590 -1.1137700
C -1.1742830 0.6804400 2.0858059
C 0.0753730 0.6928150 2.5340610
C 1.8838561 0.6187260 -0.1743600
C 1.1896700 -0.4297010 -0.6127600
C -0.2007010 -0.4158480 -1.1204031
H -2.0064249 0.6230400 -1.5115581
H -1.7595360 1.5928510 1.9934649
H 0.5709450 1.6150759 2.8302541
H 2.8978031 0.5018060 0.1971450
H 1.6569860 -1.4147810 -0.5847740
H 0.6596900 -0.2196900 2.6178210
H -1.6631891 -0.2408310 1.7812220
H 1.4727970 1.6247060 -0.1660460
H -0.6704280 1.6012000 -0.6809210
N -0.6444040 -1.6819650 -1.5402470
H -1.5197279 -1.6534910 -2.0474181
H 0.0472290 -2.2052009 -2.0625601
18
comment:c
C -0.9938530 0.6613710 -1.1211441
C -1.1777951 0.6844560 2.1030109
C 0.0708520 0.6985210 2.5540819
C 1.8877890 0.6176150 -0.1889500
C 1.1880831 -0.4336860 -0.6112750
C -0.1997540 -0.4181330 -1.1261690
H -2.0018930 0.6235640 -1.5261320
H -1.7696290 1.5939879 2.0251040
H 0.5587450 1.6192290 2.8672450
H 2.8987420 0.5003800 0.1904970
H 1.6477400 -1.4216250 -0.5641190
H 0.6618070 -0.2109690 2.6232910
H -1.6589230 -0.2350370 1.7811420
H 1.4837430 1.6264499 -0.2018950
H -0.6715880 1.5970070 -0.6805990
N -0.6417190 -1.6832190 -1.5507621
H -1.5158820 -1.6538740 -2.0598960
H 0.0515270 -2.2047739 -2.0726550
Markdown is supported
0% or .
You are about to add 0 people to the discussion. Proceed with caution.
Finish editing this message first!
Please register or to comment