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lammps/tools/msi2lmp/test/hap_crystal-class2b.car
5f9001a59de0lammm-master-deprecated

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hap_crystal-class2b.car
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!BIOSYM archive 3
PBC=ON
Materials Studio Generated CAR File
!DATE Sat Sep 28 14:53:25 2013
PBC 9.4214 18.8428 6.8814 90.0000 90.0000 90.0000 (P1)
O1 -1.624219154 8.097696078 1.776747746 XXXX 1 o O -0.587
O2 1.502039588 5.454548283 5.208548215 XXXX 1 o O -0.588
O3 5.473135150 9.582203385 1.698707871 XXXX 1 o O -0.588
O4 1.017177018 7.836457987 1.655336849 XXXX 1 o O -0.569
O5 2.128465751 5.133975314 1.682995589 XXXX 1 o O -0.568
O6 -3.906651937 8.881489521 5.078345256 XXXX 1 o O -0.569
O7 -0.505405628 6.104981557 0.520103175 XXXX 1 o O -0.593
O8 4.368060853 4.686240017 0.509230529 XXXX 1 o O -0.598
O9 -3.159612633 6.680696169 3.970761259 XXXX 1 o O -0.593
O10 -0.340215093 6.181566449 3.029805285 XXXX 1 o O -0.585
O11 4.259096511 4.745758541 3.021092421 XXXX 1 o O -0.576
O12 -3.202135223 6.888148742 6.479770697 XXXX 1 o O -0.586
Ca1 -2.382573017 9.453046931 0.006968682 XXXX 1 ca+ Ca 1.255
Ca2 -2.325796023 9.576218139 3.428878127 XXXX 1 ca+ Ca 1.254
Ca3 -0.076380180 4.079881499 1.745044087 XXXX 1 ca+ Ca 1.217
Ca4 -5.921566269 10.257604097 5.121788234 XXXX 1 ca+ Ca 1.216
Ca5 -1.211278300 6.053987274 5.191326594 XXXX 1 ca+ Ca 1.216
P1 -0.385120417 7.101979887 1.743525377 XXXX 1 p P 0.480
P2 3.460425980 4.274945926 1.740130960 XXXX 1 p P 0.481
P3 -3.986908229 7.300465906 5.169344339 XXXX 1 p P 0.479
O13 7.064357124 4.080776384 2.022615052 XXXX 1 o O -0.865
H1 7.062035079 4.085255630 2.987706372 XXXX 1 ho H 0.266
O14 6.334919154 0.061475662 5.217447746 XXXX 1 o O -0.587
O15 3.208660412 2.704623456 1.767848215 XXXX 1 o O -0.588
O16 -10.183835150 14.895311833 5.139407871 XXXX 1 o O -0.588
O17 3.693522982 0.322713752 5.096036849 XXXX 1 o O -0.569
O18 2.582234249 3.025196425 5.123695589 XXXX 1 o O -0.568
O19 8.617351937 -0.722317782 1.637645256 XXXX 1 o O -0.569
O20 5.216105628 2.054190182 3.960803175 XXXX 1 o O -0.593
O21 0.342639147 3.472931722 3.949930529 XXXX 1 o O -0.598
O22 7.870312633 1.478475570 0.530061259 XXXX 1 o O -0.593
O23 5.050915093 1.977605290 6.470505285 XXXX 1 o O -0.585
O24 0.451603489 3.413413198 6.461792421 XXXX 1 o O -0.576
O25 7.912835223 1.271022997 3.039070697 XXXX 1 o O -0.586
Ca6 -2.328126983 15.024468286 3.447668682 XXXX 1 ca+ Ca 1.255
Ca7 -2.384903977 14.901297078 6.869578127 XXXX 1 ca+ Ca 1.254
Ca8 4.787080180 4.079290240 5.185744087 XXXX 1 ca+ Ca 1.217
Ca9 1.210866269 14.219911120 1.681088234 XXXX 1 ca+ Ca 1.216
Ca10 5.921978300 2.105184465 1.750626594 XXXX 1 ca+ Ca 1.216
P4 5.095820417 1.057191852 5.184225377 XXXX 1 p P 0.480
P5 1.250274020 3.884225813 5.180830960 XXXX 1 p P 0.481
P6 8.697608229 0.858705833 1.728644339 XXXX 1 p P 0.479
O26 -2.353657124 4.078395355 5.463315052 XXXX 1 o O -0.865
H2 -2.351335079 4.073916109 6.428406372 XXXX 1 ho H 0.266
O27 1.624219154 8.220647401 5.104652254 XXXX 1 o O -0.587
O28 -1.502039588 10.863795195 1.672851785 XXXX 1 o O -0.588
O29 -5.473135150 6.736140093 5.182692129 XXXX 1 o O -0.588
O30 -1.017177018 8.481885491 5.226063151 XXXX 1 o O -0.569
O31 -2.128465751 11.184368164 5.198404411 XXXX 1 o O -0.568
O32 3.906651937 7.436853957 1.803054744 XXXX 1 o O -0.569
O33 0.505405628 10.213361921 6.361296825 XXXX 1 o O -0.593
O34 -4.368060853 11.632103462 6.372169471 XXXX 1 o O -0.598
O35 3.159612633 9.637647309 2.910638741 XXXX 1 o O -0.593
O36 0.340215093 10.136777029 3.851594715 XXXX 1 o O -0.585
O37 -4.259096511 11.572584937 3.860307579 XXXX 1 o O -0.576
O38 3.202135223 9.430194736 0.401629303 XXXX 1 o O -0.586
Ca11 2.382573017 6.865296547 6.874431318 XXXX 1 ca+ Ca 1.255
Ca12 2.325796023 6.742125339 3.452521873 XXXX 1 ca+ Ca 1.254
Ca13 0.076380180 12.238461979 5.136355913 XXXX 1 ca+ Ca 1.217
Ca14 5.921566269 6.060739381 1.759611766 XXXX 1 ca+ Ca 1.216
Ca15 1.211278300 10.264356204 1.690073406 XXXX 1 ca+ Ca 1.216
P7 0.385120417 9.216363591 5.137874623 XXXX 1 p P 0.480
P8 -3.460425980 12.043397553 5.141269040 XXXX 1 p P 0.481
P9 3.986908229 9.017877573 1.712055661 XXXX 1 p P 0.479
O39 -7.064357124 12.237567095 4.858784948 XXXX 1 o O -0.865
H3 -7.062035079 12.233087848 3.893693628 XXXX 1 ho H 0.266
O40 -6.334919154 16.256867817 1.663952254 XXXX 1 o O -0.587
O41 -3.208660412 13.613720023 5.113551785 XXXX 1 o O -0.588
O42 10.183835150 1.423031646 1.741992129 XXXX 1 o O -0.588
O43 -3.693522982 15.995629726 1.785363151 XXXX 1 o O -0.569
O44 -2.582234249 13.293147054 1.757704411 XXXX 1 o O -0.568
O45 -8.617351937 17.040661261 5.243754744 XXXX 1 o O -0.569
O46 -5.216105628 14.264153297 2.920596825 XXXX 1 o O -0.593
O47 -0.342639147 12.845411756 2.931469471 XXXX 1 o O -0.598
O48 -7.870312633 14.839867909 6.351338741 XXXX 1 o O -0.593
O49 -5.050915093 14.340738188 0.410894715 XXXX 1 o O -0.585
O50 -0.451603489 12.904930280 0.419607579 XXXX 1 o O -0.576
O51 -7.912835223 15.047320482 3.842329303 XXXX 1 o O -0.586
Ca16 2.328126983 1.293875192 3.433731318 XXXX 1 ca+ Ca 1.255
Ca17 2.384903977 1.417046400 0.011821873 XXXX 1 ca+ Ca 1.254
Ca18 -4.787080180 12.239053239 1.695655913 XXXX 1 ca+ Ca 1.217
Ca19 -1.210866269 2.098432358 5.200311766 XXXX 1 ca+ Ca 1.216
Ca20 -5.921978300 14.213159014 5.130773406 XXXX 1 ca+ Ca 1.216
P10 -5.095820417 15.261151626 1.697174623 XXXX 1 p P 0.480
P11 -1.250274020 12.434117665 1.700569040 XXXX 1 p P 0.481
P12 -8.697608229 15.459637645 5.152755661 XXXX 1 p P 0.479
O52 2.353657124 12.239948123 1.418084948 XXXX 1 o O -0.865
H4 2.351335079 12.244427370 0.452993628 XXXX 1 ho H 0.266
end
end
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