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 quartic
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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: quartic
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angle_coeff: ! |
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1 110.1 75.0 10.0 -2.0
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2 111.0 45.0 -5.0 2.0
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3 120.0 50.0 -9.5 -1.5
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4 108.5 100.0 5.0 -2.0
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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: 41.0458477552901
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init_stress: ! |2-
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8.9219936238979074e+01 -8.4659896678146225e+01 -4.5600395608328208e+00 9.1474094820946405e+01 -2.5970677094019297e+01 -1.7436792207668637e+00
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init_forces: ! |2
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1 4.8022594085382373e+01 7.4684610857333489e+00 -3.1585942438177707e+01
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2 -1.1172658072754227e+00 -9.0462291249476792e+00 -7.2742747488602291e+00
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3 -6.5649615969867270e+00 5.1788140345142175e+01 5.0352071932004861e+01
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4 -1.6179136028073493e+01 -2.4462875151875991e+01 1.3137258098814669e+01
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5 -4.4551805212962975e+01 -4.6760978888881695e+01 -2.2798246832268603e+01
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6 4.7596133885188237e+01 -8.8733770961824039e+00 -3.0815175228229382e+01
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7 -1.6680750910954941e+01 1.4883375002140310e+01 -3.6350862263043013e+00
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8 -5.5696067817406618e+00 -2.4497196872169894e+01 7.7788086989337131e+01
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9 -1.5553406382929449e+01 1.6140400348569258e+01 -4.1370659686128564e-01
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10 1.0898986869462728e+01 3.9509031663574078e+01 -6.4542955775408899e+01
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11 -2.1169013493623815e+01 -7.2124400996776874e+00 9.6040829656769322e+00
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12 -1.2046445211756732e+01 -9.5650692405865598e+00 -8.4621174523706451e+00
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13 2.9050237664837049e+00 7.3484008620017702e+00 -1.0256500208909891e-01
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14 1.5514961320819891e+01 -9.1687270338536226e+00 -6.7020890356184353e+00
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15 1.2462880338742753e+01 -6.2171029825972948e+00 1.8356058192142388e+01
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16 5.6723320122339960e-01 1.0660807008290243e+01 6.0182700098514026e+00
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17 1.4645779590011379e+00 -1.9946198246783553e+00 1.0763311483612115e+00
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18 1.5693889356236790e-01 1.6400066260705177e+00 -6.6556776293982676e+00
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19 -1.9216019382035907e+00 -2.3939259598314173e+00 2.8503423929584120e+00
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20 1.7646630446412228e+00 7.5391933376089948e-01 3.8053352364398561e+00
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21 3.3782476603682650e+00 4.2290078847897892e+00 -1.2638535351292170e+01
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22 -6.0156776517253148e+00 -4.1014858187180927e+00 4.4678979167928112e+00
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23 2.6374299913570498e+00 -1.2752206607169603e-01 8.1706374344993584e+00
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24 -1.2988256046031121e+00 5.0486120937755166e+00 -3.0057499894293294e+00
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25 -1.0418441501049831e+00 -3.4905722378894088e+00 5.7086156211150829e-01
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26 2.3406697547080952e+00 -1.5580398558861079e+00 2.4348884273178211e+00
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27 -2.8661525615948458e-01 2.3528867249007490e+00 -8.0147131396639093e-01
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28 -6.2670131824814423e-01 -1.4068255489507977e+00 3.2680438458290273e-02
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29 9.1331657440762881e-01 -9.4606117594995109e-01 7.6879087550810066e-01
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run_energy: 29.1502240990426
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run_stress: ! |2-
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6.7042207793770658e+01 -7.3107350065369147e+01 6.0651422715984635e+00 5.7540451643703122e+01 -2.5791549664995877e+01 -1.5308659267071452e+01
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run_forces: ! |2
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1 3.6505789840992350e+01 1.1382172519452340e+01 -1.6875444601860664e+01
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2 -1.7716323417624196e+00 -1.3768088852791305e+01 -1.1479285999653328e+01
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3 -7.5168987159123155e+00 3.1094483404615445e+01 3.8504999248894983e+01
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4 -1.1662621900315891e+01 -1.4143057614013497e+01 1.1699960518779212e+01
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5 -3.5082415370053397e+01 -3.4273036378440537e+01 -2.0798846041201188e+01
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6 4.4144378475751395e+01 -5.9596786168782065e+00 -2.5355426543615081e+01
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7 -1.4716836057781308e+01 1.3465396691744385e+01 -3.1116020272731171e+00
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8 -7.8265825645814804e+00 -2.3835380160539565e+01 6.2777165990707303e+01
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9 -1.2958821825205867e+01 1.3585230611436817e+01 -6.6441623486441470e-01
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10 1.2011527626439079e+01 3.3455416635530291e+01 -4.9114814894541034e+01
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11 -2.0302324661356725e+01 -3.8324358769074571e+00 8.0903961686405310e+00
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12 -6.4231252649457105e+00 -1.2762378393911021e+01 -4.6797365453575672e+00
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13 8.1367027229927757e-01 2.1471772074435997e+00 1.9791984184110607e+00
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14 1.3080567738382573e+01 -4.5027878071955296e-01 -4.8692982659115724e+00
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15 7.4303134887284399e+00 -3.4674445784365719e+00 9.4896710017867782e+00
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16 3.7309073685486296e+00 8.1130889110521132e+00 4.0047679021986848e+00
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17 5.4410389077337018e-01 -7.5118672863729063e-01 4.0271190485941960e-01
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18 -1.1728343467585933e-01 -8.9608593127973857e-01 3.5063388996752507e+00
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19 9.8413110740128806e-01 1.2535706485393892e+00 -1.5396471964240221e+00
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20 -8.6684767272542873e-01 -3.5748471725965059e-01 -1.9666917032512286e+00
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21 6.1228887112492458e-01 7.1133508406083412e-01 -2.2610073612225863e+00
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22 -1.0420455963088935e+00 -6.8645646043483677e-01 8.1967897514834509e-01
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23 4.2975672518396890e-01 -2.4878623625997381e-02 1.4413283860742414e+00
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24 4.1477192992804562e-01 -1.5897532403332193e+00 9.3677806890565296e-01
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25 3.0042900402130596e-01 1.0946631641767579e+00 -1.8191974356268292e-01
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26 -7.1520093394935158e-01 4.9509007615646139e-01 -7.5485832534297004e-01
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27 -1.4670545669870434e-02 1.1144302048037638e-01 -3.5750197695858035e-02
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28 -2.8483529459502294e-02 -6.6616967348837736e-02 5.7864060974736550e-04
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29 4.3154075129372728e-02 -4.4826053131538646e-02 3.5171557086110666e-02
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...
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