Jump to: Models | Files | Wiki

EquilibriumCrystalStructure_AB_hP40_156_7a7b6c_7a7b6c_SZn__TE_413297543256_000

Title
A single sentence description.
Equilibrium crystal structure and energy for SZn in AFLOW crystal prototype AB_hP40_156_7a7b6c_7a7b6c v000
Description Computes the equilibrium crystal structure and energy for SZn in AFLOW crystal prototype AB_hP40_156_7a7b6c_7a7b6c at zero temperature and applied stress by performing symmetry-constrained relaxation. The parameters (representing cell and internal degrees of freedom) allowed to vary during the relaxation are: a, c/a, z1, z2, z3, z4, z5, z6, z7, z8, z9, z10, z11, z12, z13, z14, z15, z16, z17, z18, z19, z20, z21, z22, z23, z24, z25, z26, z27, z28, z29, z30, z31, z32, z33, z34, z35, z36, z37, z38, z39, z40. The 7 initial guesses for these parameters are:
1) 3.7983, 16.341284, 0.087495645, 0.23749651, 0.38747503, 0.48749555, 0.98747534, 0.63749893, 0.78752539, 0.94999481, 0.75000118, 0.599997, 0.45000152, 0.34999461, 0.20000047, 0.050006727, 0.83747531, 0.28749862, 0.93749849, 0.58749783, 0.13749728, 0.73747647, 0.43752298, 0.099997835, 0.55000537, 0.40000841, 0.25000219, 0.69999456, 0.80000114, 0.90000575, 0.18749829, 0.33749819, 0.037523214, 0.53749825, 0.88752356, 0.68750055, 0.50000158, 0.30000496, 0.65000359, 0.15000563, 2.8155325e-06, 0.84999843, obtained from http://aflowlib.duke.edu/AFLOWDATA/ICSD_WEB/HEX/S1Zn1_ICSD_42807/CONTCAR.relax.vasp, the relaxed structure corresponding to Aflowlib Unique IDentifier aflow:d9c4b634ef672f13
2) 3.7982, 16.344584, 0.037521553, 0.18749977, 0.38747866, 0.48747713, 0.58747794, 0.68749874, 0.88749759, 0.84999825, 0.65000491, 0.55000087, 0.44999533, 0.3499931, 0.15000464, 3.3121329e-06, 0.087496233, 0.98747612, 0.83749589, 0.73747686, 0.53752415, 0.23747748, 0.33749791, 0.94999699, 0.050005809, 0.8000059, 0.19999575, 0.69999572, 0.30000375, 0.50000028, 0.78752216, 0.13749856, 0.28752348, 0.43752416, 0.63752284, 0.93749872, 0.40000514, 0.59999699, 0.25000153, 0.75000281, 0.099996674, 0.90000634, obtained from http://aflowlib.duke.edu/AFLOWDATA/ICSD_WEB/HEX/S1Zn1_ICSD_42780/CONTCAR.relax.vasp, the relaxed structure corresponding to Aflowlib Unique IDentifier aflow:17b0c865cd37b7e5
3) 3.7984, 16.340907, 0.13749763, 0.28747631, 0.38749652, 0.98752149, 0.83749726, 0.53749968, 0.73747622, 0.69999458, 0.24999886, 0.34999903, 0.099998021, 0.50000077, 0.80000522, 0.95000101, 0.63752295, 0.78752396, 0.4874978, 0.93747715, 0.037496614, 0.33752254, 0.18749894, 3.1945937e-06, 0.75000197, 0.5999992, 0.90000117, 0.44999968, 0.30000655, 0.15000526, 0.88749899, 0.68749852, 0.5874763, 0.43749856, 0.23749711, 0.087497159, 0.19999982, 0.40000583, 0.050005341, 0.55000091, 0.65000571, 0.84999615, obtained from http://aflowlib.duke.edu/AFLOWDATA/ICSD_WEB/HEX/S1Zn1_ICSD_107149/CONTCAR.relax.vasp, the relaxed structure corresponding to Aflowlib Unique IDentifier aflow:32d3be06cca36fe3
4) 3.7973, 16.355358, 0.087486885, 0.23746596, 0.33748771, 0.53746748, 0.98746565, 0.63748903, 0.78751691, 0.95000415, 0.75001008, 0.60000631, 0.50000556, 0.30001498, 0.20000447, 0.050015853, 0.7374669, 0.28751603, 0.437516, 0.13748937, 0.58751498, 0.93748901, 0.83746548, 0.90001585, 0.80001062, 0.10000567, 0.25001131, 0.70000301, 0.40001581, 0.55001488, 0.037514933, 0.18749073, 0.68749185, 0.38746641, 0.48748766, 0.8875148, 0.45001004, 0.3500036, 0.65001095, 0.15001307, 0.8500081, 1.1907801e-05, obtained from http://aflowlib.duke.edu/AFLOWDATA/ICSD_WEB/HEX/S1Zn1_ICSD_37397/CONTCAR.relax.vasp, the relaxed structure corresponding to Aflowlib Unique IDentifier aflow:79a01d24ae190a26
5) 3.7985, 16.341082, 0.13749806, 0.28747964, 0.3874973, 0.98751833, 0.53748009, 0.83749829, 0.63749823, 0.95000064, 0.24999899, 0.3499977, 0.099997497, 0.49999871, 0.59999711, 0.80000396, 0.68748028, 0.78749757, 0.48749843, 0.9374794, 0.037496653, 0.33751992, 0.18749911, 0.65000259, 0.75000195, 0.90000402, 0.44999807, 2.968027e-06, 0.30000571, 0.15000619, 0.88749863, 0.73751923, 0.58752005, 0.43749893, 0.23749804, 0.087497418, 0.19999864, 0.40000511, 0.050004842, 0.55000495, 0.69999969, 0.84999705, obtained from http://aflowlib.duke.edu/AFLOWDATA/ICSD_WEB/HEX/S1Zn1_ICSD_107148/CONTCAR.relax.vasp, the relaxed structure corresponding to Aflowlib Unique IDentifier aflow:7eed4720de127538
6) 3.7982, 16.344821, 0.037496878, 0.18747737, 0.28749802, 0.43752473, 0.63747711, 0.93747757, 0.73749754, 0.90000099, 0.69999988, 0.59999431, 0.40000501, 0.25000192, 0.15000174, 3.1548563e-06, 0.087497632, 0.88749784, 0.78747823, 0.23752159, 0.38747776, 0.48747595, 0.58749741, 0.050004562, 0.20000046, 0.34999293, 0.44999605, 0.84999774, 0.55000474, 0.74999707, 0.53752408, 0.98752116, 0.13749821, 0.6875239, 0.33749902, 0.83752288, 0.95000079, 0.80000559, 0.65000657, 0.50000105, 0.30000342, 0.099997159, obtained from http://aflowlib.duke.edu/AFLOWDATA/ICSD_WEB/HEX/S1Zn1_ICSD_107150/CONTCAR.relax.vasp, the relaxed structure corresponding to Aflowlib Unique IDentifier aflow:8dfc19a95cf812b7
7) 3.7985, 16.340977, 0.037519562, 0.18749888, 0.33748011, 0.43749878, 0.6374792, 0.73749644, 0.88749778, 0.84999746, 0.69999932, 0.59999415, 0.40000536, 0.30000231, 0.15000642, 2.8753145e-06, 0.087496271, 0.98747806, 0.83749744, 0.68752014, 0.2374979, 0.53752134, 0.38752055, 0.94999688, 0.80000472, 0.65000661, 0.50000168, 0.34999796, 0.19999933, 0.050005232, 0.48747946, 0.28749945, 0.5874976, 0.93749882, 0.137498, 0.78749853, 0.25000142, 0.44999571, 0.099997244, 0.55000389, 0.75000112, 0.90000598, obtained from http://aflowlib.duke.edu/AFLOWDATA/ICSD_WEB/HEX/S1Zn1_ICSD_42779/CONTCAR.relax.vasp, the relaxed structure corresponding to Aflowlib Unique IDentifier aflow:bb21f83f117d6716
Species
The supported atomic species.
S, Zn
Disclaimer
A statement of applicability provided by the contributor, informing users of the intended use of this KIM Item.
Computer generated
Contributor I Nikiforov
Maintainer I Nikiforov
Developer I Nikiforov
Ellad B. Tadmor
Daniel S. Karls
Moon-ki Choi
Published on KIM 2023
How to Cite Click here to download this citation in BibTeX format.
Funding Not available
Short KIM ID
The unique KIM identifier code.
TE_413297543256_000
Extended KIM ID
The long form of the KIM ID including a human readable prefix (100 characters max), two underscores, and the Short KIM ID. Extended KIM IDs can only contain alpha-numeric characters (letters and digits) and underscores and must begin with a letter.
EquilibriumCrystalStructure_AB_hP40_156_7a7b6c_7a7b6c_SZn__TE_413297543256_000
Citable Link https://openkim.org/cite/TE_413297543256_000
KIM Item TypeTest
DriverEquilibriumCrystalStructure__TD_457028483760_000
Properties
Properties as defined in kimspec.edn. These properties are inhereted from the Test Driver.
KIM API Version2.3
Simulator Name
The name of the simulator as defined in kimspec.edn. This Simulator Name is inhereted from the Test Driver.
ase


SW__MD_335816936951_005
Model Test Results Link to Test Results page Benchmark time
Usertime multiplied by the Whetstone Benchmark. This number can be used (approximately) to compare the performance of different models independently of the architecture on which the test was run.

Measured in Millions of Whetstone Instructions (MWI)
SW_ZhouWardMartin_2013_CdTeZnSeHgS__MO_503261197030_003 view 9677856


  • No Errors associated with this Test




This Test requires a Test Driver. Archives for the Test Driver EquilibriumCrystalStructure__TD_457028483760_000 appear below.


EquilibriumCrystalStructure__TD_457028483760_000.txz Tar+XZ Linux and OS X archive
EquilibriumCrystalStructure__TD_457028483760_000.zip Zip Windows archive
Wiki is ready to accept new content.

Login to edit Wiki content