87 lines
5.2 KiB
YAML
87 lines
5.2 KiB
YAML
---
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lammps_version: 21 Jul 2020
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date_generated: Tue Aug 4 02:07:04 202
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epsilon: 2.5e-13
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prerequisites: ! |
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atom full
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angle mm3
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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: mm3
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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 1.9216075064457565 1.9373154697137058 2.0943951023931953 1.8936822384138474
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extract: ! ""
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natoms: 29
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init_energy: 44.7246154856262
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init_stress: ! |2-
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9.6483539484715649e+01 -7.3120175237333171e+01 -2.3363364247382489e+01 9.6221737253953165e+01 -3.1311135458252558e+01 -1.7557146927751806e+01
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init_forces: ! |2
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1 4.4689184239622811e+01 1.4410850488342223e+01 -4.9896003676738601e+01
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2 -1.0347123094666624e+00 -8.3778135595728997e+00 -6.7367868738801651e+00
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3 4.6051547598378484e+00 7.6238656099244039e+01 8.0924821901641337e+01
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4 -1.3879556638976471e+01 -2.5509672482964671e+01 9.4826500118368635e+00
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5 -4.8662433133193005e+01 -7.2269667876505977e+01 -3.1280325044276090e+01
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6 4.2630030017502165e+01 -1.4584975822585262e+01 -2.8437404960316339e+01
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7 -1.8500794405118786e+01 1.6518275777933866e+01 -4.0339107370898475e+00
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8 -1.4191729253133266e+01 -3.4864230574246292e+01 7.5918883739362883e+01
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9 -1.5796555588594202e+01 1.6195942437882501e+01 -3.7228001790677689e-01
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10 1.8322429576874946e+01 5.9405823367322235e+01 -6.9720265077692162e+01
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11 -2.5541108989280865e+01 -1.1403183226794766e+01 1.3233874660940693e+01
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12 -6.6849905958062745e+00 -1.4573899088230753e+01 -7.9431956449961731e+00
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13 2.6386638124624522e+00 6.6821772047683305e+00 -2.5200611835550557e-01
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14 1.7062014144274453e+01 -9.5655590628320333e+00 -7.3297792370284753e+00
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15 1.2590362179775433e+01 -6.6233814314601647e+00 1.9505432098849852e+01
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16 2.5818882071551919e-01 1.0357871783493341e+01 5.8369792597804713e+00
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17 1.4958533625039077e+00 -2.0372140337937137e+00 1.0993157158679869e+00
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18 1.6336476139296607e-01 1.7071567478868546e+00 -6.9281945549275328e+00
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19 -2.0002819887482959e+00 -2.4919453319891600e+00 2.9670497500280750e+00
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20 1.8369172273553298e+00 7.8478858410230534e-01 3.9611448048994573e+00
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21 3.6622530369381416e+00 4.5845356902040812e+00 -1.3701042411933230e+01
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22 -6.5214087195934987e+00 -4.4462929914148557e+00 4.8435089311126376e+00
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23 2.8591556826553570e+00 -1.3824269878922513e-01 8.8575334808205923e+00
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24 -1.3449587561612431e+00 5.2279343877424056e+00 -3.1125116049354911e+00
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25 -1.0788495447525834e+00 -3.6145543163951412e+00 5.9113806641683375e-01
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26 2.4238083009138265e+00 -1.6133800713472644e+00 2.5213735385186573e+00
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27 -2.9077025434585668e-01 2.3869960050754981e+00 -8.1309006692665386e-01
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28 -6.3578646910720737e-01 -1.4272199888098533e+00 3.3154199570463894e-02
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29 9.2655672345306406e-01 -9.5977601626564502e-01 7.7993586735619003e-01
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run_energy: 28.5216147491206
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run_stress: ! |2-
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6.8461353854478219e+01 -7.0950008061963530e+01 2.4886542074852920e+00 5.5870749189169125e+01 -2.7667972182039183e+01 -1.6996023033360832e+01
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run_forces: ! |2
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1 3.0380072332525348e+01 1.3814126903880505e+01 -2.0438184527799478e+01
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2 -1.5896758508862501e+00 -1.3186713957024102e+01 -1.0957750561693299e+01
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3 1.0173706748711790e+00 3.4749452305760151e+01 4.6613519883555128e+01
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4 -1.0383808658739017e+01 -1.3092365246467571e+01 1.0237776620551353e+01
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5 -3.4745343543018002e+01 -3.8258698544781538e+01 -2.3605370769960434e+01
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6 4.0787323590543807e+01 -1.0201577912271816e+01 -2.3948461973825886e+01
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7 -1.6198436571694629e+01 1.4913874197821972e+01 -3.4306120590974016e+00
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8 -1.3465852437235963e+01 -3.0185469919264790e+01 6.0837800511112157e+01
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9 -1.2716454112122053e+01 1.3041502725150096e+01 -5.8377443421772757e-01
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10 1.7027475118237291e+01 4.5315690176362438e+01 -5.1379767191696686e+01
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11 -2.2855844833833256e+01 -5.5494228294778045e+00 1.0138888484515970e+01
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12 -4.4269952322579140e+00 -1.7470425947183756e+01 -4.6317953693609208e+00
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13 7.6465435292114470e-01 2.0155421267026603e+00 1.9370658422010325e+00
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14 1.4672307445518555e+01 1.0427182317397055e-01 -5.4211481924917226e+00
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15 7.7515783031017698e+00 -3.5744171309510042e+00 9.8109367651667689e+00
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16 3.4121913655913687e+00 8.3565191811471671e+00 4.3979250745677350e+00
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17 5.6943805647662382e-01 -7.9188795257658329e-01 4.2295189847340964e-01
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18 -1.1595207714960087e-01 -8.8592994767285993e-01 3.4666075636248141e+00
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19 9.7283502868341010e-01 1.2392405135742253e+00 -1.5222371111054831e+00
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20 -8.5688295153380922e-01 -3.5331056590136534e-01 -1.9443704525193310e+00
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21 5.6171987735395690e-01 6.5254583338821914e-01 -2.0741987744859971e+00
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22 -9.5527937700173116e-01 -6.2942572231870320e-01 7.5223417657219804e-01
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23 3.9355949964777426e-01 -2.3120111069515975e-02 1.3219645979137991e+00
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24 4.1742703452645963e-01 -1.5999295770543851e+00 9.4277327946116163e-01
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25 3.0228085645331310e-01 1.1016277327143633e+00 -1.8312389454553685e-01
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26 -7.1970789097977272e-01 4.9830184434002178e-01 -7.5964938491562473e-01
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27 -1.3855386687371539e-02 1.0525039239171710e-01 -3.3763622025640205e-02
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28 -2.6899771291758752e-02 -6.2914938974737530e-02 5.4695029730642344e-04
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29 4.0755157979130291e-02 -4.2335453416979571e-02 3.3216671728333778e-02
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...
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