forked from lijiext/lammps
90 lines
5.6 KiB
YAML
90 lines
5.6 KiB
YAML
---
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lammps_version: 30 Jun 2020
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date_generated: Sun Jul 12 19:14:21 202
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epsilon: 5e-12
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prerequisites: ! |
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pair eam/alloy
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pre_commands: ! ""
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post_commands: ! ""
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input_file: in.metal
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pair_style: eam/alloy
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pair_coeff: ! |
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* * CuNi.eam.alloy Cu Ni
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extract: ! ""
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natoms: 32
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init_vdwl: -118.717513292074
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init_coul: 0
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init_stress: ! |2-
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5.1014257789320709e+01 4.8593729597995065e+01 4.7112736045420640e+01 3.5405588622315474e+00 -1.0857130886013302e+00 -2.7579846998321549e+00
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init_forces: ! |2
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1 2.2840935622040651e-01 1.2888997258631352e+00 4.8026543691659340e-01
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2 -4.6125412740449800e-01 -1.9112192024545358e+00 9.0071701837979834e-01
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3 -9.9587989295031587e-01 4.2307284737084512e+00 -1.0685927600163529e+00
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4 3.2374116835015160e-01 -2.3702091668724223e-02 -1.0823801117368865e+00
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5 1.3542977130953364e+00 2.8020948427929824e+00 9.5113497310445239e-01
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6 9.4673434357367636e-01 4.8322726729554150e-01 -1.4847850887324249e-01
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7 -1.2730446091936882e+00 1.8281517398925333e+00 -3.7113641496736360e-01
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8 -1.5642829379491208e+00 -1.0500736894163398e+00 1.2890147020190135e+00
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9 6.4991513363052589e-01 -1.1735121363417000e+00 -5.7673263565626653e-01
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10 -5.3832008070468551e-01 -3.3293012612768522e+00 -2.3738715651129856e+00
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11 -9.1356804651435108e-01 -7.2053591109037929e-01 8.0120636188563743e-01
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12 8.4391680460489538e-01 -1.6525662824393184e+00 -2.3269717740755078e-01
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13 -6.2800745215314890e-01 6.7512342634999734e-01 -1.0476296581648779e+00
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14 1.4234594949105868e+00 -5.0423016715613178e-01 1.5291358244002888e+00
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15 -8.1293652727442678e-01 3.5358330556700263e-01 -4.6158103148920493e-01
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16 2.1085784822228311e+00 -1.9129323469522064e+00 7.9370451258988250e-01
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17 9.8428897306299656e-01 2.8790449061230849e+00 -3.1212563335942284e-01
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18 -2.9479251060685838e+00 -6.4774458459509554e-01 -1.3881462038728558e+00
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19 -3.3824027264357435e+00 -1.4402872943375322e+00 8.8378899536784206e-01
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20 5.9838499726080285e-01 5.8468229021840512e-01 -9.3326620058957754e-01
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21 3.6996796371163581e+00 6.2060024094268074e-01 5.7319661955693310e-02
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22 1.3692703809714415e-01 -1.4750726462226118e+00 -3.5974475017467683e-01
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23 8.5620305812453434e-01 2.6779904330376385e+00 -1.6554790201878267e+00
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24 2.2895427766419574e+00 2.0465814869010348e+00 1.6405745217852530e+00
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25 1.1920881422374321e+00 6.6889704238268705e-02 -9.7584220518029730e-01
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26 -9.5358563622453452e-01 -3.2497772634682329e+00 2.6658130478230966e+00
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27 1.1108427479812608e+00 -8.8179605617569282e-02 1.2390093197462654e-01
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28 -2.0742068147816028e-01 1.1588438550557982e+00 1.5305032274834602e+00
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29 1.1700450283412862e+00 1.9373940000280625e+00 -3.9870138798900556e-02
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30 -7.7628811007199061e-01 -1.1864112261858684e+00 -1.7057845890523824e+00
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31 -5.5170344013648301e-02 -2.3455335239818620e+00 1.3686542848487442e+00
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32 -4.4069686170352860e+00 -9.2275646480965812e-01 -2.8237489589371051e-01
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run_vdwl: -119.01346314091
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run_coul: 0
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run_stress: ! |2-
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5.0163665030040001e+01 4.7680228852249961e+01 4.6077773225979605e+01 3.3830790498090906e+00 -1.1731598776842909e+00 -2.6694718068658267e+00
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run_forces: ! |2
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1 1.6656370951687224e-01 1.2668180632727586e+00 4.6512485297556683e-01
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2 -4.6355934712710534e-01 -1.8865492277456797e+00 8.8559398025617497e-01
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3 -9.4063094819583548e-01 3.9885554759284059e+00 -1.0651876560035394e+00
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4 3.1809989421285695e-01 -1.5735553215512343e-03 -1.0739457289106022e+00
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5 1.3107085701461587e+00 2.7000436252294420e+00 9.6663082860580274e-01
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6 9.4560513816795355e-01 4.8856711744784481e-01 -1.4777906111423750e-01
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7 -1.2462601122119747e+00 1.8233940025762738e+00 -3.9005272587655360e-01
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8 -1.5724236097150643e+00 -1.0326685877501389e+00 1.2613834765742475e+00
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9 6.6499600201055986e-01 -1.2048800840156759e+00 -6.0041236575467516e-01
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10 -4.2918690454462260e-01 -3.2102647210747581e+00 -2.2423530055534227e+00
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11 -8.9306521974511965e-01 -7.3609588764692946e-01 7.7858707603166932e-01
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12 8.6395200517054016e-01 -1.5981432915146632e+00 -2.1679477568839745e-01
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13 -6.4494400058042478e-01 6.2756955493634248e-01 -1.0012212508165597e+00
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14 1.4121457183669881e+00 -3.8145518370890946e-01 1.4374334735700072e+00
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15 -8.0012105256118471e-01 3.3826645187577792e-01 -4.4188948688375512e-01
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16 1.9512996642081428e+00 -1.8484269993310276e+00 7.6647387636667308e-01
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17 9.6847667918444036e-01 2.8004906783494139e+00 -3.0748007851388115e-01
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18 -2.8449746205170134e+00 -6.1824996554122424e-01 -1.3472806126411994e+00
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19 -3.2477430400820975e+00 -1.3687972228229346e+00 8.3236229178971677e-01
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20 5.9315059333536402e-01 6.0128565847431148e-01 -9.1217508958587568e-01
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21 3.5879727016607603e+00 5.5038586867508599e-01 9.8753442724867704e-02
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22 1.5511768770985568e-01 -1.4315503989159941e+00 -3.5655100825750630e-01
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23 8.5405829958739810e-01 2.5896581671113488e+00 -1.5824438465222816e+00
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24 2.1822151145920117e+00 1.9809861442953116e+00 1.5846435537420727e+00
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25 1.1642513964511370e+00 7.8654670449493508e-02 -9.5490964373690435e-01
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26 -8.8370436766026839e-01 -3.0720569678955640e+00 2.5586883908525340e+00
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27 1.0905263045646054e+00 -9.2089563796464990e-02 9.5183608542272730e-02
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28 -2.2483303095995844e-01 1.1477992712823375e+00 1.4903422943362210e+00
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29 1.0962449966023380e+00 1.8651010391452665e+00 -2.5090548124359832e-02
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30 -7.5204116181154745e-01 -1.1523526863157827e+00 -1.6322014962960107e+00
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31 -9.0957260597904349e-02 -2.2978996297940468e+00 1.3386614339051799e+00
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32 -4.2909397991778597e+00 -9.1452181585807046e-01 -2.6209419999324374e-01
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...
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