Commit af12989b authored by eric pellegrini's avatar eric pellegrini
Browse files

repopulate MDANSE

parent 7b7e1694
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md conp conse qok nomod pres spat
ensemble npt 0.005 0.005
pressure 0.000000 GPa
temperature 298.000000 K
equilibration 0.2 ps
timestep 1 fs
production 1 ps
write 100
sample 100
title
GULP calculation from Materials Studio for tridymite_NPT
end
cell
30.060000 10.020000 8.180000 90.000000 90.000000 120.000000
fractional
Si1 core 0.067870 0.320373 0.443336 4.000000 1.000000 0.0 1 1 1
Si1 core 0.051343 0.824680 0.447516 4.000000 1.000000 0.0 1 1 1
Si1 core 0.230175 0.316983 0.430510 4.000000 1.000000 0.0 1 1 1
Si1 core 0.221584 0.836643 0.423149 4.000000 1.000000 0.0 1 1 1
Si1 core 0.101436 0.167265 0.937490 4.000000 1.000000 0.0 1 1 1
Si1 core 0.117712 0.679182 0.939192 4.000000 1.000000 0.0 1 1 1
Si1 core 0.273728 0.191542 0.936390 4.000000 1.000000 0.0 1 1 1
Si1 core 0.279442 0.679116 0.929114 4.000000 1.000000 0.0 1 1 1
Si1 core 0.120862 0.154362 0.563035 4.000000 1.000000 0.0 1 1 1
Si1 core 0.111623 0.667621 0.566867 4.000000 1.000000 0.0 1 1 1
Si1 core 0.288836 0.165880 0.564684 4.000000 1.000000 0.0 1 1 1
Si1 core 0.271349 0.646623 0.556726 4.000000 1.000000 0.0 1 1 1
Si1 core 0.048470 0.339339 0.071482 4.000000 1.000000 0.0 1 1 1
Si1 core 0.054125 0.824428 0.059177 4.000000 1.000000 0.0 1 1 1
Si1 core 0.215182 0.349546 0.062644 4.000000 1.000000 0.0 1 1 1
Si1 core 0.228121 0.859183 0.050221 4.000000 1.000000 0.0 1 1 1
O1 core 0.066013 0.362840 0.254529 0.869020 1.000000 0.0 1 1 1
O1 shel 0.066013 0.362840 0.254529 -2.869020 1.000000 0.0 1 1 1
O1 core 0.045562 0.810211 0.253109 0.869020 1.000000 0.0 1 1 1
O1 shel 0.045562 0.810211 0.253109 -2.869020 1.000000 0.0 1 1 1
O1 core 0.209783 0.295223 0.244085 0.869020 1.000000 0.0 1 1 1
O1 shel 0.209783 0.295223 0.244085 -2.869020 1.000000 0.0 1 1 1
O1 core 0.243486 0.872129 0.245982 0.869020 1.000000 0.0 1 1 1
O1 shel 0.243486 0.872129 0.245982 -2.869020 1.000000 0.0 1 1 1
O1 core 0.101471 0.140792 0.744768 0.869020 1.000000 0.0 1 1 1
O1 shel 0.101471 0.140792 0.744768 -2.869020 1.000000 0.0 1 1 1
O1 core 0.128900 0.701458 0.753774 0.869020 1.000000 0.0 1 1 1
O1 shel 0.128900 0.701458 0.753774 -2.869020 1.000000 0.0 1 1 1
O1 core 0.291714 0.193436 0.760424 0.869020 1.000000 0.0 1 1 1
O1 shel 0.291714 0.193436 0.760424 -2.869020 1.000000 0.0 1 1 1
O1 core 0.261225 0.611716 0.750352 0.869020 1.000000 0.0 1 1 1
O1 shel 0.261225 0.611716 0.750352 -2.869020 1.000000 0.0 1 1 1
O1 core 0.071936 -0.003228 0.012476 0.869020 1.000000 0.0 1 1 1
O1 shel 0.071936 -0.003228 0.012476 -2.869020 1.000000 0.0 1 1 1
O1 core 0.075056 0.510231 -0.000862 0.869020 1.000000 0.0 1 1 1
O1 shel 0.075056 0.510231 -0.000862 -2.869020 1.000000 0.0 1 1 1
O1 core 0.236992 0.018764 -0.015783 0.869020 1.000000 0.0 1 1 1
O1 shel 0.236992 0.018764 -0.015783 -2.869020 1.000000 0.0 1 1 1
O1 core 0.247701 0.533211 0.046126 0.869020 1.000000 0.0 1 1 1
O1 shel 0.247701 0.533211 0.046126 -2.869020 1.000000 0.0 1 1 1
O1 core -0.013289 0.268044 0.065661 0.869020 1.000000 0.0 1 1 1
O1 shel -0.013289 0.268044 0.065661 -2.869020 1.000000 0.0 1 1 1
O1 core 0.001949 0.720910 -0.039400 0.869020 1.000000 0.0 1 1 1
O1 shel 0.001949 0.720910 -0.039400 -2.869020 1.000000 0.0 1 1 1
O1 core 0.159920 0.284695 -0.015875 0.869020 1.000000 0.0 1 1 1
O1 shel 0.159920 0.284695 -0.015875 -2.869020 1.000000 0.0 1 1 1
O1 core 0.170134 0.741425 0.047841 0.869020 1.000000 0.0 1 1 1
O1 shel 0.170134 0.741425 0.047841 -2.869020 1.000000 0.0 1 1 1
O1 core 0.068162 0.248409 -0.031627 0.869020 1.000000 0.0 1 1 1
O1 shel 0.068162 0.248409 -0.031627 -2.869020 1.000000 0.0 1 1 1
O1 core 0.100160 0.803324 -0.005853 0.869020 1.000000 0.0 1 1 1
O1 shel 0.100160 0.803324 -0.005853 -2.869020 1.000000 0.0 1 1 1
O1 core 0.241375 0.282294 -0.055534 0.869020 1.000000 0.0 1 1 1
O1 shel 0.241375 0.282294 -0.055534 -2.869020 1.000000 0.0 1 1 1
O1 core 0.259929 0.800204 -0.054157 0.869020 1.000000 0.0 1 1 1
O1 shel 0.259929 0.800204 -0.054157 -2.869020 1.000000 0.0 1 1 1
O1 core 0.098728 -0.006396 0.473871 0.869020 1.000000 0.0 1 1 1
O1 shel 0.098728 -0.006396 0.473871 -2.869020 1.000000 0.0 1 1 1
O1 core 0.085519 0.478351 0.550721 0.869020 1.000000 0.0 1 1 1
O1 shel 0.085519 0.478351 0.550721 -2.869020 1.000000 0.0 1 1 1
O1 core 0.248214 -0.010059 0.526799 0.869020 1.000000 0.0 1 1 1
O1 shel 0.248214 -0.010059 0.526799 -2.869020 1.000000 0.0 1 1 1
O1 core 0.258869 0.496898 0.454831 0.869020 1.000000 0.0 1 1 1
O1 shel 0.258869 0.496898 0.454831 -2.869020 1.000000 0.0 1 1 1
O1 core 0.012379 0.194571 0.507235 0.869020 1.000000 0.0 1 1 1
O1 shel 0.012379 0.194571 0.507235 -2.869020 1.000000 0.0 1 1 1
O1 core -0.000732 0.794389 0.548662 0.869020 1.000000 0.0 1 1 1
O1 shel -0.000732 0.794389 0.548662 -2.869020 1.000000 0.0 1 1 1
O1 core 0.181405 0.223186 0.552192 0.869020 1.000000 0.0 1 1 1
O1 shel 0.181405 0.223186 0.552192 -2.869020 1.000000 0.0 1 1 1
O1 core 0.161644 0.770201 0.444814 0.869020 1.000000 0.0 1 1 1
O1 shel 0.161644 0.770201 0.444814 -2.869020 1.000000 0.0 1 1 1
O1 core 0.105298 0.255223 0.453383 0.869020 1.000000 0.0 1 1 1
O1 shel 0.105298 0.255223 0.453383 -2.869020 1.000000 0.0 1 1 1
O1 core 0.075659 0.725042 0.506692 0.869020 1.000000 0.0 1 1 1
O1 shel 0.075659 0.725042 0.506692 -2.869020 1.000000 0.0 1 1 1
O1 core 0.275404 0.280818 0.475176 0.869020 1.000000 0.0 1 1 1
O1 shel 0.275404 0.280818 0.475176 -2.869020 1.000000 0.0 1 1 1
O1 core 0.232972 0.705577 0.495403 0.869020 1.000000 0.0 1 1 1
O1 shel 0.232972 0.705577 0.495403 -2.869020 1.000000 0.0 1 1 1
Si1 core 0.399811 0.315675 0.444087 4.000000 1.000000 0.0 1 1 1
Si1 core 0.385373 0.818014 0.434618 4.000000 1.000000 0.0 1 1 1
Si1 core 0.560641 0.311742 0.436235 4.000000 1.000000 0.0 1 1 1
Si1 core 0.552488 0.819312 0.436194 4.000000 1.000000 0.0 1 1 1
Si1 core 0.432005 0.170889 0.934965 4.000000 1.000000 0.0 1 1 1
Si1 core 0.448806 0.673390 0.945132 4.000000 1.000000 0.0 1 1 1
Si1 core 0.605461 0.178295 0.933554 4.000000 1.000000 0.0 1 1 1
Si1 core 0.611228 0.654361 0.945266 4.000000 1.000000 0.0 1 1 1
Si1 core 0.452838 0.152164 0.578958 4.000000 1.000000 0.0 1 1 1
Si1 core 0.443273 0.654499 0.558809 4.000000 1.000000 0.0 1 1 1
Si1 core 0.614334 0.144597 0.566508 4.000000 1.000000 0.0 1 1 1
Si1 core 0.606938 0.648412 0.560015 4.000000 1.000000 0.0 1 1 1
Si1 core 0.383067 0.339804 0.076831 4.000000 1.000000 0.0 1 1 1
Si1 core 0.394259 0.844671 0.055882 4.000000 1.000000 0.0 1 1 1
Si1 core 0.544609 0.330939 0.068961 4.000000 1.000000 0.0 1 1 1
Si1 core 0.563544 0.850409 0.063613 4.000000 1.000000 0.0 1 1 1
O1 core 0.396254 0.293109 0.247130 0.869020 1.000000 0.0 1 1 1
O1 shel 0.396254 0.293109 0.247130 -2.869020 1.000000 0.0 1 1 1
O1 core 0.388980 0.781932 0.242304 0.869020 1.000000 0.0 1 1 1
O1 shel 0.388980 0.781932 0.242304 -2.869020 1.000000 0.0 1 1 1
O1 core 0.535895 0.278306 0.263316 0.869020 1.000000 0.0 1 1 1
O1 shel 0.535895 0.278306 0.263316 -2.869020 1.000000 0.0 1 1 1
O1 core 0.573966 0.884917 0.255287 0.869020 1.000000 0.0 1 1 1
O1 shel 0.573966 0.884917 0.255287 -2.869020 1.000000 0.0 1 1 1
O1 core 0.431308 0.101037 0.758804 0.869020 1.000000 0.0 1 1 1
O1 shel 0.431308 0.101037 0.758804 -2.869020 1.000000 0.0 1 1 1
O1 core 0.452968 0.644006 0.757180 0.869020 1.000000 0.0 1 1 1
O1 shel 0.452968 0.644006 0.757180 -2.869020 1.000000 0.0 1 1 1
O1 core 0.617260 0.203360 0.744868 0.869020 1.000000 0.0 1 1 1
O1 shel 0.617260 0.203360 0.744868 -2.869020 1.000000 0.0 1 1 1
O1 core 0.594594 0.614644 0.755071 0.869020 1.000000 0.0 1 1 1
O1 shel 0.594594 0.614644 0.755071 -2.869020 1.000000 0.0 1 1 1
O1 core 0.411877 0.025193 0.058858 0.869020 1.000000 0.0 1 1 1
O1 shel 0.411877 0.025193 0.058858 -2.869020 1.000000 0.0 1 1 1
O1 core 0.407667 0.516684 0.030058 0.869020 1.000000 0.0 1 1 1
O1 shel 0.407667 0.516684 0.030058 -2.869020 1.000000 0.0 1 1 1
O1 core 0.577217 0.010456 -0.015434 0.869020 1.000000 0.0 1 1 1
O1 shel 0.577217 0.010456 -0.015434 -2.869020 1.000000 0.0 1 1 1
O1 core 0.581764 0.511391 0.063021 0.869020 1.000000 0.0 1 1 1
O1 shel 0.581764 0.511391 0.063021 -2.869020 1.000000 0.0 1 1 1
O1 core 0.322577 0.273983 0.065675 0.869020 1.000000 0.0 1 1 1
O1 shel 0.322577 0.273983 0.065675 -2.869020 1.000000 0.0 1 1 1
O1 core 0.340382 0.765365 -0.038345 0.869020 1.000000 0.0 1 1 1
O1 shel 0.340382 0.765365 -0.038345 -2.869020 1.000000 0.0 1 1 1
O1 core 0.490572 0.293461 -0.021969 0.869020 1.000000 0.0 1 1 1
O1 shel 0.490572 0.293461 -0.021969 -2.869020 1.000000 0.0 1 1 1
O1 core 0.504581 0.735989 0.037456 0.869020 1.000000 0.0 1 1 1
O1 shel 0.504581 0.735989 0.037456 -2.869020 1.000000 0.0 1 1 1
O1 core 0.399864 0.255860 -0.066059 0.869020 1.000000 0.0 1 1 1
O1 shel 0.399864 0.255860 -0.066059 -2.869020 1.000000 0.0 1 1 1
O1 core 0.431902 0.800844 -0.036847 0.869020 1.000000 0.0 1 1 1
O1 shel 0.431902 0.800844 -0.036847 -2.869020 1.000000 0.0 1 1 1
O1 core 0.571888 0.254976 -0.028742 0.869020 1.000000 0.0 1 1 1
O1 shel 0.571888 0.254976 -0.028742 -2.869020 1.000000 0.0 1 1 1
O1 core 0.603077 0.795794 -0.011339 0.869020 1.000000 0.0 1 1 1
O1 shel 0.603077 0.795794 -0.011339 -2.869020 1.000000 0.0 1 1 1
O1 core 0.422814 -0.001104 0.460862 0.869020 1.000000 0.0 1 1 1
O1 shel 0.422814 -0.001104 0.460862 -2.869020 1.000000 0.0 1 1 1
O1 core 0.411417 0.487001 0.486893 0.869020 1.000000 0.0 1 1 1
O1 shel 0.411417 0.487001 0.486893 -2.869020 1.000000 0.0 1 1 1
O1 core 0.571144 -0.039579 0.563443 0.869020 1.000000 0.0 1 1 1
O1 shel 0.571144 -0.039579 0.563443 -2.869020 1.000000 0.0 1 1 1
O1 core 0.594630 0.493344 0.465620 0.869020 1.000000 0.0 1 1 1
O1 shel 0.594630 0.493344 0.465620 -2.869020 1.000000 0.0 1 1 1
O1 core 0.344294 0.201339 0.512378 0.869020 1.000000 0.0 1 1 1
O1 shel 0.344294 0.201339 0.512378 -2.869020 1.000000 0.0 1 1 1
O1 core 0.330608 0.766175 0.515099 0.869020 1.000000 0.0 1 1 1
O1 shel 0.330608 0.766175 0.515099 -2.869020 1.000000 0.0 1 1 1
O1 core 0.513100 0.225202 0.565707 0.869020 1.000000 0.0 1 1 1
O1 shel 0.513100 0.225202 0.565707 -2.869020 1.000000 0.0 1 1 1
O1 core 0.492838 0.753374 0.443052 0.869020 1.000000 0.0 1 1 1
O1 shel 0.492838 0.753374 0.443052 -2.869020 1.000000 0.0 1 1 1
O1 core 0.441753 0.279321 0.514626 0.869020 1.000000 0.0 1 1 1
O1 shel 0.441753 0.279321 0.514626 -2.869020 1.000000 0.0 1 1 1
O1 core 0.409039 0.728573 0.526057 0.869020 1.000000 0.0 1 1 1
O1 shel 0.409039 0.728573 0.526057 -2.869020 1.000000 0.0 1 1 1
O1 core 0.594492 0.230964 0.448373 0.869020 1.000000 0.0 1 1 1
O1 shel 0.594492 0.230964 0.448373 -2.869020 1.000000 0.0 1 1 1
O1 core 0.568015 0.692124 0.476847 0.869020 1.000000 0.0 1 1 1
O1 shel 0.568015 0.692124 0.476847 -2.869020 1.000000 0.0 1 1 1
Si1 core 0.726735 0.326980 0.442961 4.000000 1.000000 0.0 1 1 1
Si1 core 0.715459 0.824773 0.434645 4.000000 1.000000 0.0 1 1 1
Si1 core 0.898444 0.318313 0.432433 4.000000 1.000000 0.0 1 1 1
Si1 core 0.886544 0.827019 0.434092 4.000000 1.000000 0.0 1 1 1
Si1 core 0.767325 0.181080 0.934819 4.000000 1.000000 0.0 1 1 1
Si1 core 0.778063 0.692333 0.940356 4.000000 1.000000 0.0 1 1 1
Si1 core 0.939301 0.181707 0.939308 4.000000 1.000000 0.0 1 1 1
Si1 core 0.943947 0.662619 0.931691 4.000000 1.000000 0.0 1 1 1
Si1 core 0.785082 0.168424 0.557554 4.000000 1.000000 0.0 1 1 1
Si1 core 0.773496 0.666112 0.560221 4.000000 1.000000 0.0 1 1 1
Si1 core 0.957355 0.153844 0.570875 4.000000 1.000000 0.0 1 1 1
Si1 core 0.939996 0.653385 0.560635 4.000000 1.000000 0.0 1 1 1
Si1 core 0.715156 0.357983 0.067339 4.000000 1.000000 0.0 1 1 1
Si1 core 0.719849 0.848485 0.051097 4.000000 1.000000 0.0 1 1 1
Si1 core 0.880431 0.332191 0.059743 4.000000 1.000000 0.0 1 1 1
Si1 core 0.890689 0.843088 0.063105 4.000000 1.000000 0.0 1 1 1
O1 core 0.728432 0.378111 0.262377 0.869020 1.000000 0.0 1 1 1
O1 shel 0.728432 0.378111 0.262377 -2.869020 1.000000 0.0 1 1 1
O1 core 0.704107 0.824432 0.244400 0.869020 1.000000 0.0 1 1 1
O1 shel 0.704107 0.824432 0.244400 -2.869020 1.000000 0.0 1 1 1
O1 core 0.885759 0.298180 0.242517 0.869020 1.000000 0.0 1 1 1
O1 shel 0.885759 0.298180 0.242517 -2.869020 1.000000 0.0 1 1 1
O1 core 0.902404 0.867285 0.247696 0.869020 1.000000 0.0 1 1 1
O1 shel 0.902404 0.867285 0.247696 -2.869020 1.000000 0.0 1 1 1
O1 core 0.773319 0.183531 0.745289 0.869020 1.000000 0.0 1 1 1
O1 shel 0.773319 0.183531 0.745289 -2.869020 1.000000 0.0 1 1 1
O1 core 0.780607 0.700770 0.748424 0.869020 1.000000 0.0 1 1 1
O1 shel 0.780607 0.700770 0.748424 -2.869020 1.000000 0.0 1 1 1
O1 core 0.959376 0.198464 0.760698 0.869020 1.000000 0.0 1 1 1
O1 shel 0.959376 0.198464 0.760698 -2.869020 1.000000 0.0 1 1 1
O1 core 0.922951 0.620229 0.750909 0.869020 1.000000 0.0 1 1 1
O1 shel 0.922951 0.620229 0.750909 -2.869020 1.000000 0.0 1 1 1
O1 core 0.732278 0.016954 -0.003139 0.869020 1.000000 0.0 1 1 1
O1 shel 0.732278 0.016954 -0.003139 -2.869020 1.000000 0.0 1 1 1
O1 core 0.732643 0.522743 -0.018384 0.869020 1.000000 0.0 1 1 1
O1 shel 0.732643 0.522743 -0.018384 -2.869020 1.000000 0.0 1 1 1
O1 core 0.906007 0.010797 -0.006448 0.869020 1.000000 0.0 1 1 1
O1 shel 0.906007 0.010797 -0.006448 -2.869020 1.000000 0.0 1 1 1
O1 core 0.909417 0.514456 0.045826 0.869020 1.000000 0.0 1 1 1
O1 shel 0.909417 0.514456 0.045826 -2.869020 1.000000 0.0 1 1 1
O1 core 0.658265 0.262973 0.028767 0.869020 1.000000 0.0 1 1 1
O1 shel 0.658265 0.262973 0.028767 -2.869020 1.000000 0.0 1 1 1
O1 core 0.669611 0.708488 -0.030790 0.869020 1.000000 0.0 1 1 1
O1 shel 0.669611 0.708488 -0.030790 -2.869020 1.000000 0.0 1 1 1
O1 core 0.822062 0.253517 0.020423 0.869020 1.000000 0.0 1 1 1
O1 shel 0.822062 0.253517 0.020423 -2.869020 1.000000 0.0 1 1 1
O1 core 0.831805 0.727925 0.020881 0.869020 1.000000 0.0 1 1 1
O1 shel 0.831805 0.727925 0.020881 -2.869020 1.000000 0.0 1 1 1
O1 core 0.747298 0.294223 -0.025519 0.869020 1.000000 0.0 1 1 1
O1 shel 0.747298 0.294223 -0.025519 -2.869020 1.000000 0.0 1 1 1
O1 core 0.769931 0.826067 0.013303 0.869020 1.000000 0.0 1 1 1
O1 shel 0.769931 0.826067 0.013303 -2.869020 1.000000 0.0 1 1 1
O1 core 0.900863 0.253216 -0.057919 0.869020 1.000000 0.0 1 1 1
O1 shel 0.900863 0.253216 -0.057919 -2.869020 1.000000 0.0 1 1 1
O1 core 0.929516 0.791467 -0.007508 0.869020 1.000000 0.0 1 1 1
O1 shel 0.929516 0.791467 -0.007508 -2.869020 1.000000 0.0 1 1 1
O1 core 0.757376 -0.013651 0.518000 0.869020 1.000000 0.0 1 1 1
O1 shel 0.757376 -0.013651 0.518000 -2.869020 1.000000 0.0 1 1 1
O1 core 0.752888 0.481937 0.551066 0.869020 1.000000 0.0 1 1 1
O1 shel 0.752888 0.481937 0.551066 -2.869020 1.000000 0.0 1 1 1
O1 core 0.921522 -0.022907 0.546540 0.869020 1.000000 0.0 1 1 1
O1 shel 0.921522 -0.022907 0.546540 -2.869020 1.000000 0.0 1 1 1
O1 core 0.932735 0.498660 0.484634 0.869020 1.000000 0.0 1 1 1
O1 shel 0.932735 0.498660 0.484634 -2.869020 1.000000 0.0 1 1 1
O1 core 0.670243 0.186228 0.515798 0.869020 1.000000 0.0 1 1 1
O1 shel 0.670243 0.186228 0.515798 -2.869020 1.000000 0.0 1 1 1
O1 core 0.664519 0.788767 0.533603 0.869020 1.000000 0.0 1 1 1
O1 shel 0.664519 0.788767 0.533603 -2.869020 1.000000 0.0 1 1 1
O1 core 0.842597 0.221359 0.526390 0.869020 1.000000 0.0 1 1 1
O1 shel 0.842597 0.221359 0.526390 -2.869020 1.000000 0.0 1 1 1
O1 core 0.827498 0.772386 0.470856 0.869020 1.000000 0.0 1 1 1
O1 shel 0.827498 0.772386 0.470856 -2.869020 1.000000 0.0 1 1 1
O1 core 0.764114 0.257453 0.439607 0.869020 1.000000 0.0 1 1 1
O1 shel 0.764114 0.257453 0.439607 -2.869020 1.000000 0.0 1 1 1
O1 core 0.735471 0.703600 0.476038 0.869020 1.000000 0.0 1 1 1
O1 shel 0.735471 0.703600 0.476038 -2.869020 1.000000 0.0 1 1 1
O1 core 0.936982 0.253232 0.473284 0.869020 1.000000 0.0 1 1 1
O1 shel 0.936982 0.253232 0.473284 -2.869020 1.000000 0.0 1 1 1
O1 core 0.896842 0.688574 0.491509 0.869020 1.000000 0.0 1 1 1
O1 shel 0.896842 0.688574 0.491509 -2.869020 1.000000 0.0 1 1 1
Species
O1 core O_O2-
O1 shel O_O2-
Si1 core Si
spacegroup
P 1
library catlow
output movie arc tridymite_NPT
mdarchive tridymite_NPT.arc
output trajectory tridymite_NPT.trg
output pressure tridymite_NPT.pre
output history tridymite_NPT.his
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lAMMPS data file generated by the Towhee Monte Carlo code
20 atoms
19 bonds
33 angles
41 dihedrals
3 impropers
13 atom types
12 bond types
21 angle types
10 dihedral types
3 improper types
0.0 40. xlo xhi
0.0 40. ylo yhi
0.0 40. zlo zhi
Masses
1 14.007
2 12.
3 12.
4 15.999
5 1.008
6 1.008
7 14.007
8 12.011
9 12.011
10 15.999
11 12.011
12 1.008
13 1.008
Pair Coeffs
1 0.2 3.29632525 0.2 3.29632525
2 0.055 3.87540941 0.01 3.38541512
3 0.11 3.56359486 0.11 3.56359486
4 0.12 3.02905563 0.12 2.4945164
5 0.046 0.400013523 0.046 0.400013523
6 0.022 2.35197261 0.022 2.35197261
7 0.2 3.29632525 0.2 2.76178602
8 0.02 4.05358915 0.01 3.38541512
9 0.07 3.56359486 0.07 3.56359486
10 0.12 3.02905563 0.12 3.02905563
11 0.08 3.67050271 0.01 3.38541512
12 0.046 0.400013523 0.046 0.400013523
13 0.022 2.35197261 0.022 2.35197261
Bond Coeffs
1 200. 1.48
2 403. 1.04
3 250. 1.49
4 330. 1.08
5 620. 1.23
6 370. 1.345
7 320. 1.43
8 440. 0.997
9 200. 1.522
10 222.5 1.538
11 525. 1.26
12 322. 1.111
Angle Coeffs
1 43.7 110. 0. 0.
2 51.5 107.5 0. 0.
3 30. 109.5 20. 2.074
4 80. 121. 0. 0.
5 80. 116.5 0. 0.
6 50. 109.5 0. 0.
7 50. 120. 0. 0.
8 34. 123. 0. 0.
9 80. 122.5 0. 0.
10 44. 109.5 0. 0.
11 36. 115. 0. 0.
12 50. 107. 0. 0.
13 70. 113.5 0. 0.
14 48. 108. 0. 0.
15 35. 117. 0. 0.
16 40. 118. 50. 2.388
17 33.43 110.1 22.53 2.179
18 52. 108. 0. 0.
19 100. 124. 70. 2.225
20 35. 111. 0. 0.
21 35.5 108.4 5.4 1.802
Dihedral Coeffs
1 0.0 1 0 1.0
2 0.4 1 0 1.0
3 1.6 1 0 1.0
4 2.5 2 180 1.0
5 2.5 2 180 1.0
6 0.1 3 0 1.0
7 0.2 1 180 1.0
8 1.8 1 0 1.0
9 0.05 6 180 1.0
10 0.2 3 0 1.0
Improper Coeffs
1 120. 0.
2 20. 0.
3 96. 0.
Atoms
1 1 1 -0.300 5.00000 5.00000 5.00000 0 0 0
2 1 2 0.130 4.33523 4.42477 6.18306 0 0 0
3 1 3 0.510 5.14033 3.26351 6.56987 0 0 0
4 1 4 -0.510 6.17886 3.31901 7.27511 0 0 0
5 1 5 0.330 4.65000 5.96476 4.84205 0 0 0
6 1 5 0.330 4.70020 4.50290 4.16112 0 0 0
7 1 5 0.330 6.04541 5.00808 5.13623 0 0 0
8 1 6 0.090 3.29277 4.07012 5.88297 0 0 0
9 1 6 0.090 4.48058 5.22109 6.85400 0 0 0
10 1 7 -0.470 4.81273 2.02649 5.98317 0 0 0
11 1 8 0.070 5.79747 0.96294 6.12463 0 0 0
12 1 9 0.340 5.57367 0.29351 7.48571 0 0 0
13 1 10 -0.670 4.98727 -0.81281 7.47216 0 0 0
14 1 11 -0.270 7.25044 1.32332 5.84963 0 0 0
15 1 10 -0.670 5.93868 0.86143 8.46899 0 0 0
16 1 12 0.310 4.06760 1.79483 5.33536 0 0 0
17 1 6 0.090 5.53147 0.16544 5.39413 0 0 0
18 1 13 0.090 7.89640 0.51366 5.52968 0 0 0
19 1 13 0.090 7.73239 1.70746 6.72391 0 0 0
20 1 13 0.090 7.19979 2.09229 4.98608 0 0 0
Bonds
1 1 1 2
2 2 1 5
3 2 1 6
4 2 1 7
5 3 2 3
6 4 2 9
7 4 2 8
8 5 3 4
9 6 3 10
10 7 10 11
11 8 10 16
12 9 11 12
13 10 11 14
14 4 11 17
15 11 12 13
16 11 12 15
17 12 14 18
18 12 14 19
19 12 14 20
Angles
1 1 1 2 3
2 2 1 2 9
3 2 1 2 8
4 3 2 1 5
5 3 2 1 6
6 3 2 1 7
7 4 2 3 4
8 5 2 3 10
9 6 3 2 9
10 6 3 2 8
11 7 3 10 11
12 8 3 10 16
13 9 4 3 10
14 10 5 1 6
15 10 5 1 7
16 10 6 1 7
17 11 8 2 9
18 12 10 11 12
19 13 10 11 14
20 14 10 11 17
21 15 11 10 16
22 16 11 12 13
23 16 11 12 15
24 17 11 14 18
25 17 11 14 19
26 17 11 14 20
27 18 12 11 14
28 6 12 11 17
29 19 13 12 15
30 20 14 11 17
31 21 18 14 19
32 21 18 14 20
33 21 19 14 20
Dihedrals
1 1 1 2 3 4
2 2 1 2 3 10
3 3 2 3 10 11
4 4 2 3 10 11
5 5 2 3 10 16
6 6 3 2 1 5
7 6 3 2 1 6
8 6 3 2 1 7
9 7 3 10 11 12
10 8 3 10 11 14
11 1 3 10 11 17
12 1 4 3 2 9
13 1 4 3 2 8
14 5 4 3 10 11
15 5 4 3 10 16
16 6 5 1 2 9
17 6 5 1 2 8
18 6 6 1 2 9
19 6 6 1 2 8
20 6 7 1 2 9
21 6 7 1 2 8
22 1 8 2 3 10
23 1 9 2 3 10
24 9 10 11 12 13
25 9 10 11 12 15
26 10 10 11 14 18
27 10 10 11 14 19
28 10 10 11 14 20
29 1 12 11 10 16
30 10 12 11 14 18
31 10 12 11 14 19
32 10 12 11 14 20
33 9 13 12 11 14
34 9 13 12 11 17
35 1 14 11 10 16
36 9 14 11 12 15
37 9 15 12 11 17
38 1 16 10 11 17
39 10 17 11 14 18
40 10 17 11 14 19
41 10 17 11 14 20
Impropers
1 1 3 2 10 4
2 2 10 3 11 16
3 3 12 11 15 13
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# NAMD extended system trajectory file
#$LABELS step a_x a_y a_z b_x b_y b_z c_x c_y c_z o_x o_y o_z s_x s_y s_z s_u s_v s_w
0 41.547 0 0 0 41.547 0 0 0 47.2038 0 0 0 -0.000536204 -0.000536204 -0.000485376 0 0 0
10000 41.5821 0 0 0 41.5821 0 0 0 46.5853 0 0 0 4.85925e-05 4.85925e-05 -0.00017589 0 0 0
20000 41.4194 0 0 0 41.4194 0 0 0 47.275 0 0 0 6.74041e-06 6.74041e-06 0.000373683 0 0 0
30000 41.6629 0 0 0 41.6629 0 0 0 46.8967 0 0 0 -0.000261806 -0.000261806 0.000121231 0 0 0
40000 41.5687 0 0 0 41.5687 0 0 0 47.016 0 0 0 -0.00045917 -0.00045917 -0.000423057 0 0 0
50000 41.6609 0 0 0 41.6609 0 0 0 46.9624 0 0 0 0.00020008 0.00020008 -0.000629212 0 0 0
60000 41.7581 0 0 0 41.7581 0 0 0 46.8873 0 0 0 -0.000338906 -0.000338906 -0.000345885 0 0 0
70000 41.7104 0 0 0 41.7104 0 0 0 46.8602 0 0 0 0.000441399 0.000441399 0.000714083 0 0 0
80000 41.5451 0 0 0 41.5451 0 0 0 47.5629 0 0 0 -0.000212186 -0.000212186 -0.00012992 0 0 0
90000 41.399 0 0 0 41.399 0 0 0 47.5537 0 0 0 5.00059e-05 5.00059e-05 -8.03276e-05 0 0 0
100000 41.5085 0 0 0 41.5085 0 0 0 47.0521 0 0 0 -0.000540822 -0.000540822 0.000355733 0 0 0
110000 41.5176 0 0 0 41.5176 0 0 0 46.8117 0 0 0 -0.000163394 -0.000163394 0.000336825 0 0 0
120000 41.4377 0 0 0 41.4377 0 0 0 47.5754 0 0 0 -8.14752e-05 -8.14752e-05 0.000117146 0 0 0
130000 41.4938 0 0 0 41.4938 0 0 0 47.0995 0 0 0 0.000198552 0.000198552 0.000355749 0 0 0
140000 41.5073 0 0 0 41.5073 0 0 0 47.3783 0 0 0 0.000218394 0.000218394 -0.000721603 0 0 0
150000 41.5424 0 0 0 41.5424 0 0 0 47.1706 0 0 0 1.08564e-05 1.08564e-05 0.000575306 0 0 0
160000 41.6016 0 0 0 41.6016 0 0 0 46.9864 0 0 0 0.000291698 0.000291698 0.000843534 0 0 0
170000 41.4656 0 0 0 41.4656 0 0 0 46.8152 0 0 0 0.000285242 0.000285242 -0.000167361 0 0 0
180000 41.5177 0 0 0 41.5177 0 0 0 46.9853 0 0 0 0.000180234 0.000180234 -0.000245323 0 0 0
190000 41.7662 0 0 0 41.7662 0 0 0 46.8682 0 0 0 0.000245548 0.000245548 9.84867e-05 0 0 0
200000 41.5722 0 0 0 41.5722 0 0 0 46.9099 0 0 0 -0.000104792 -0.000104792 -7.27482e-05 0 0 0
210000 41.5315 0 0 0 41.5315 0 0 0 46.8675 0 0 0 -0.000398184 -0.000398184 -0.000108826 0 0 0
220000 41.6011 0 0 0 41.6011 0 0 0 46.9683 0 0 0 0.00021802 0.00021802 0.000195473 0 0 0
230000 41.4428 0 0 0 41.4428 0 0 0 47.366 0 0 0 0.000244892 0.000244892 -0.000218894 0 0 0
240000 41.6219 0 0 0 41.6219 0 0 0 47.0479 0 0 0 -0.000150272 -0.000150272 0.000117512 0 0 0
250000 41.6438 0 0 0 41.6438 0 0 0 46.7363 0 0 0 0.000177604 0.000177604 1.14924e-05 0 0 0
260000 41.687 0 0 0 41.687 0 0 0 46.8074 0 0 0 -0.000403157 -0.000403157 -0.00027966 0 0 0
270000 41.5542 0 0 0 41.5542 0 0 0 46.9223 0 0 0 -7.73134e-05 -7.73134e-05 -0.000217601 0 0 0
280000 41.5965 0 0 0 41.5965 0 0 0 47.1559 0 0 0 0.000338531 0.000338531 -0.000354116 0 0 0
290000 41.4024 0 0 0 41.4024 0 0 0 47.5415 0 0 0 0.000301841 0.000301841 -6.36523e-05 0 0 0
300000 41.5764 0 0 0 41.5764 0 0 0 46.7817 0 0 0 -1.53744e-05 -1.53744e-05 0.000594992 0 0 0
310000 41.6365 0 0 0 41.6365 0 0 0 46.8514 0 0 0 0.000358128 0.000358128 -0.000480539 0 0 0
320000 41.5943 0 0 0 41.5943 0 0 0 46.9139 0 0 0 -9.38892e-05 -9.38892e-05 8.76835e-05 0 0 0
330000 41.5663 0 0 0 41.5663 0 0 0 47.2542 0 0 0 -1.6533e-05 -1.6533e-05 0.000551727 0 0 0
340000 41.5153 0 0 0 41.5153 0 0 0 46.9219 0 0 0 -4.58123e-05 -4.58123e-05 -0.000917079 0 0 0
350000 41.4022 0 0 0 41.4022 0 0 0 47.1202 0 0 0 0.000186807 0.000186807 0.000169062 0 0 0
360000 41.3958 0 0 0 41.3958 0 0 0 47.175 0 0 0 -0.000569069 -0.000569069 -5.73896e-05 0 0 0
370000 41.5593 0 0 0 41.5593 0 0 0 46.981 0 0 0 -0.000185748 -0.000185748 0.000225451 0 0 0
380000 41.4355 0 0 0 41.4355 0 0 0 47.0029 0 0 0 0.000146442 0.000146442 -0.000565555 0 0 0
390000 41.53 0 0 0 41.53 0 0 0 47.0502 0 0 0 -4.7891e-05 -4.7891e-05 0.00049844 0 0 0
400000 41.5792 0 0 0 41.5792 0 0 0 46.7322 0 0 0 -4.52398e-05 -4.52398e-05 -0.000118727 0 0 0
410000 41.6536 0 0 0 41.6536 0 0 0 46.8209 0 0 0 -0.000388209 -0.000388209 -0.000313392 0 0 0
420000 41.5296 0 0 0 41.5296 0 0 0 46.7692 0 0 0 0.000611901 0.000611901 -0.000380233 0 0 0
430000 41.576 0 0 0 41.576 0 0 0 46.8875 0 0 0 -0.0003169 -0.0003169 -0.000863294 0 0 0
440000 41.5881 0 0 0 41.5881 0 0 0 46.9169 0 0 0 0.000212062 0.000212062 0.000194397 0 0 0
450000 41.6427 0 0 0 41.6427 0 0 0 46.7505 0 0 0 -0.000958599 -0.000958599 9.42105e-05 0 0 0
460000 41.6107 0 0 0 41.6107 0 0 0 46.6442 0 0 0 -0.000333231 -0.000333231 -0.000198554 0 0 0
470000 41.612 0 0 0 41.612 0 0 0 46.9737 0 0 0 0.000534754 0.000534754 0.00026881 0 0 0
480000 41.5824 0 0 0 41.5824 0 0 0 46.8111 0 0 0 0.000118295 0.000118295 0.000350958 0 0 0
490000 41.5048 0 0 0 41.5048 0 0 0 46.9861 0 0 0 0.000704056 0.000704056 0.000146843 0 0 0
500000 41.4857 0 0 0 41.4857 0 0 0 46.971 0 0 0 -1.22931e-05 -1.22931e-05 0.00104232 0 0 0
510000 41.5187 0 0 0 41.5187 0 0 0 46.6599 0 0 0 5.04242e-05 5.04242e-05 0.000555563 0 0 0
520000 41.6476 0 0 0 41.6476 0 0 0 46.9815 0 0 0 -0.000376405 -0.000376405 0.000364669 0 0 0
530000 41.6214 0 0 0 41.6214 0 0 0 46.8292 0 0 0 -0.00028257 -0.00028257 0.000409197 0 0 0
540000 41.5838 0 0 0 41.5838 0 0 0 46.8418 0 0 0 0.000336143 0.000336143 -0.000378722 0 0 0