87 lines
5.3 KiB
YAML
87 lines
5.3 KiB
YAML
---
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lammps_version: 30 Jun 2020
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date_generated: Sun Jul 12 19:14:28 202
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epsilon: 2.5e-13
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prerequisites: ! |
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atom full
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angle cosine/shift
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pre_commands: ! ""
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post_commands: ! ""
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input_file: in.fourmol
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angle_style: cosine/shift
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angle_coeff: ! |
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1 75.0 110.1
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2 45.0 111.0
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3 50.0 120.0
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4 100.0 108.5
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equilibrium: 4 1.9216075064457567 1.9373154697137058 2.0943951023931953 1.8936822384138474
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extract: ! ""
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natoms: 29
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init_energy: -2039.67450933491
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init_stress: ! |2-
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2.2236590310678018e+01 -2.1731920007845627e+01 -5.0467030283239134e-01 2.2818792439800895e+01 -6.9536967934807379e+00 -2.1412469755446228e-01
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init_forces: ! |2
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1 1.1851987247940704e+01 1.9292242293951865e+00 -7.9645693981469758e+00
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2 -2.7796005485606690e-01 -2.2505748653875592e+00 -1.8097374815059104e+00
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3 -1.4228732558899586e+00 1.3162676416500810e+01 1.2811665774003211e+01
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4 -3.9947027489528111e+00 -6.1291802260361044e+00 3.2084116555510889e+00
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5 -1.1102369147415729e+01 -1.1849054507836712e+01 -5.7403882399029529e+00
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6 1.1673784825051111e+01 -2.3568912782672986e+00 -8.0390840557244125e+00
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7 -4.0343336515091934e+00 3.5987946950438578e+00 -8.7899903829119208e-01
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8 -1.5912229001279097e+00 -6.2515640823316616e+00 2.0301354371065379e+01
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9 -3.8661516758898671e+00 4.0199545660210578e+00 -1.0475700025519963e-01
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10 2.4762329364994078e+00 1.0310605764053820e+01 -1.6319117826154116e+01
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11 -5.0638585095561384e+00 -1.5891547554535275e+00 2.2144297567629816e+00
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12 -2.7388562366259466e+00 -2.6533197123019523e+00 -2.4204676242497127e+00
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13 7.2062529217331339e-01 1.8229082041071101e+00 -2.6515752312201046e-02
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14 3.8074130531129620e+00 -2.3714178185495962e+00 -1.6542353585267260e+00
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15 3.0981792178916105e+00 -1.5643393277289230e+00 4.6159731228044594e+00
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16 9.7517580447586627e-02 2.6705917126464880e+00 1.5366283478693421e+00
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17 3.6658802770692200e-01 -4.9925901387499766e-01 2.6940874701293827e-01
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18 3.9457990964125944e-02 4.1233479581580451e-01 -1.6733880416747464e+00
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19 -4.8313423265057098e-01 -6.0188718518189532e-01 7.1664060981367173e-01
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20 4.4367624168644504e-01 1.8955238936609081e-01 9.5674743186107480e-01
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21 8.5417233825380412e-01 1.0692826330710425e+00 -3.1955878841457617e+00
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22 -1.5210327846109488e+00 -1.0370393423753146e+00 1.1296847343187952e+00
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23 6.6686044635714470e-01 -3.2243290695727900e-02 2.0659031498269664e+00
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24 -3.2631465719870867e-01 1.2684044100077831e+00 -7.5515933313107697e-01
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25 -2.6175108920791057e-01 -8.7696522088680939e-01 1.4342225337115891e-01
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26 5.8806574640661924e-01 -3.9143918912097386e-01 6.1173707975991809e-01
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27 -7.1800548840952522e-02 5.8942625899320822e-01 -2.0077814766093691e-01
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28 -1.5699617393892926e-01 -3.5242662198670610e-01 8.1868406068466293e-03
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29 2.2879672277988178e-01 -2.3699963700650206e-01 1.9259130705409028e-01
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run_energy: -2040.63077069513
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run_stress: ! |2-
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1.8310686397471056e+01 -1.9766050020348946e+01 1.4553636228778937e+00 1.8463931080825674e+01 -8.0238284000948319e+00 -3.0502781345431478e+00
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run_forces: ! |2
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1 1.0258967430248324e+01 2.9178373598499170e+00 -5.9717332761140582e+00
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2 -3.7527403847168550e-01 -3.2039124097741083e+00 -2.6845142467401262e+00
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3 1.2680671815880107e-01 1.1093877996487050e+01 1.1210949003218900e+01
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4 -3.9015657807277431e+00 -4.8782217835571409e+00 3.6450806171598318e+00
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5 -1.0933013895673353e+01 -1.0927588245593249e+01 -5.7382951966076332e+00
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6 1.1545055139471865e+01 -2.3550717618404846e+00 -7.8577403422255436e+00
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7 -3.9988397507260363e+00 3.5992515511250383e+00 -8.8394451579282052e-01
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8 -1.5650407731295903e+00 -6.2301049441497263e+00 1.9480507036606689e+01
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9 -3.8122890401988188e+00 3.9711822913218926e+00 -9.2300694007209860e-02
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10 2.7237959288219704e+00 9.4351193254981247e+00 -1.5401072655475792e+01
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11 -5.0281257663191061e+00 -1.3812326635240693e+00 2.1321393186162365e+00
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12 -2.7245837281429690e+00 -3.3039899765537704e+00 -1.3085753923982779e+00
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13 4.7256060382094789e-01 1.2549822606095533e+00 2.9633597502407327e-01
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14 3.6626291552730308e+00 -9.7868575982728090e-01 -1.4628034210996188e+00
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15 2.8605689471453637e+00 -1.0561324924605233e+00 3.1001474922357222e+00
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16 4.0333190739736274e-01 2.4345817168477715e+00 1.3246631770460870e+00
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17 2.8501694305163572e-01 -3.9189246445899734e-01 2.1115712055354072e-01
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18 -2.2086707184166554e-02 -1.6866718907008105e-01 6.5994208997786830e-01
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19 1.8591329871863366e-01 2.3653514582477400e-01 -2.8961181842013473e-01
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20 -1.6382659153446710e-01 -6.7867956754692954e-02 -3.7033027155773357e-01
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21 3.1937267791803831e-01 3.7127964631712718e-01 -1.1798074306115356e+00
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22 -5.4816718570416034e-01 -3.6026307031720456e-01 4.2587666227557575e-01
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23 2.2879450778612204e-01 -1.1016575999922604e-02 7.5393076833595984e-01
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24 5.1107232226090191e-02 -1.9588609671194465e-01 1.1543215939027748e-01
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25 3.7274030298908162e-02 1.3503495529000262e-01 -2.2273303479189550e-02
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26 -8.8381262524998352e-02 6.0851141421942034e-02 -9.3158855911087926e-02
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27 -1.7819443831854881e-02 1.3539505270425822e-01 -4.3435391388922689e-02
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28 -3.4693371546939022e-02 -8.0959404754839370e-02 6.6185337951065945e-04
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29 5.2512815378793903e-02 -5.4435647949418853e-02 4.2773538009412027e-02
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...
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