| Title
A single sentence description.
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Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_aP48_2_16i_8i v003 |
|---|---|
| Description |
Computes the equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_aP48_2_16i_8i at zero temperature and applied stress by performing symmetry-constrained relaxation. The following initial guesses for the parameters (representing cell and internal degrees of freedom) allowed to vary during the relaxation are used: 1) a (angstrom): 11.5556, b/a: 1.0100471, c/a: 0.64779847, alpha: 94.7244, beta: 96.1759, gamma: 104.8537, x1: 0.2302782, y1: 0.36309291, z1: 0.6700198, x2: 0.52324768, y2: 0.8655251, z2: 0.085398183, x3: 0.33354903, y3: 0.68000774, z3: 0.98111034, x4: 0.13550887, y4: 0.50528052, z4: 0.87345977, x5: 0.4315926, y5: 0.81191551, z5: 0.73722872, x6: 0.35052423, y6: 0.99177024, z6: 0.62800274, x7: 0.43583482, y7: 0.85677762, z7: 0.39749246, x8: 0.0022988848, y8: 0.64642472, z8: 0.39519241, x9: 0.17625136, y9: 0.61636861, z9: 0.20774782, x10: 0.1669894, y10: 0.54043127, z10: 0.53053792, x11: 0.22514745, y11: 0.77227391, z11: 0.50809308, x12: 0.44780501, y12: 0.32399935, z12: 0.099067138, x13: 0.30569484, y13: 0.46824307, z13: 0.1067649, x14: 0.37179974, y14: 0.22309719, z14: 0.64225231, x15: 0.46944382, y15: 0.45741311, z15: 0.73041102, x16: 0.36377215, y16: 0.37555261, z16: 0.40011857, x17: 0.35914711, y17: 0.35493254, z17: 0.61093966, x18: 0.41272567, y18: 0.42822776, z18: 0.220992, x19: 0.1430274, y19: 0.64362856, z19: 0.40934169, x20: 0.36088974, y20: 0.85775673, z20: 0.56909106, x21: 0.13233655, y21: 0.44103851, z21: 0.67012566, x22: 0.23826391, y22: 0.56761513, z22: 0.044453926, x23: 0.45906973, y23: 0.75813811, z23: 0.92507165, x24: 0.55924048, y24: 0.87649429, z24: 0.3040832, obtained from OpenKIM Reference Data item RD_097856991574_000 2) a (angstrom): 12.9502, b/a: 1.0102778, c/a: 0.77893006, alpha: 95.6635, beta: 91.6087, gamma: 93.7024, x1: 0.67012327, y1: 0.65713654, z1: 0.30714441, x2: 0.50671282, y2: 0.61346361, z2: 0.46474692, x3: 0.68169048, y3: 0.72688311, z3: 0.5683165, x4: 0.51670171, y4: 0.78639921, z4: 0.40762228, x5: 0.80702925, y5: 0.39073987, z5: 0.53594919, x6: 0.83020349, y6: 0.53007449, z6: 0.21088441, x7: 0.69265792, y7: 0.53887707, z7: 0.6453774, x8: 0.81969463, y8: 0.609153, z8: 0.46368207, x9: 0.85190531, y9: 0.66533148, z9: 0.72348044, x10: 0.98501958, y10: 0.39862548, z10: 0.1178895, x11: 0.65807885, y11: 0.34287314, z11: 0.69267817, x12: 0.64892252, y12: 0.27313914, z12: 0.43150327, x13: 0.68119203, y13: 0.46109964, z13: 0.35423308, x14: 0.99409091, y14: 0.46191774, z14: 0.34829234, x15: 0.83895696, y15: 0.46986791, z15: 0.78874082, x16: 0.82037576, y16: 0.33452775, z16: 0.27611619, x17: 0.73905597, y17: 0.35981234, z17: 0.39569441, x18: 0.57891962, y18: 0.30108702, z18: 0.56375739, x19: 0.76200942, y19: 0.64009065, z19: 0.60399899, x20: 0.75026516, y20: 0.56679297, z20: 0.32780453, x21: 0.91985377, y21: 0.56954305, z21: 0.76558379, x22: 0.89904969, y22: 0.43032866, z22: 0.23428632, x23: 0.60215708, y23: 0.69892438, z23: 0.43614946, x24: 0.74909919, y24: 0.43313858, z24: 0.67184721, obtained from OpenKIM Reference Data item RD_669940899060_000 3) a (angstrom): 12.9514, b/a: 0.395741, c/a: 1.1562071, alpha: 89.4741, beta: 103.3817, gamma: 79.2603, x1: 0.12459215, y1: 0.58806375, z1: 0.68974659, x2: 0.57074937, y2: 0.39214051, z2: 0.10965987, x3: 0.47432287, y3: 0.086578283, z3: 0.87989478, x4: 0.38170847, y4: 0.29657047, z4: 0.012583544, x5: 0.37103748, y5: 0.30885928, z5: 0.51659739, x6: 0.31865919, y6: 0.33846826, z6: 0.67750503, x7: 0.26840064, y7: 0.34944242, z7: 0.83960805, x8: 0.41719356, y8: 0.3096901, z8: 0.19368011, x9: 0.46315745, y9: 0.92912483, z9: 0.64640428, x10: 0.48668258, y10: 0.59405763, z10: 0.33572171, x11: 0.33085951, y11: 0.32421062, z11: 0.33549624, x12: 0.82215924, y12: 0.44317548, z12: 0.58360276, x13: 0.23132806, y13: 0.032543347, z13: 0.42048888, x14: 0.13630899, y14: 0.88211141, z14: 0.5456306, x15: 0.82560333, y15: 0.93674006, z15: 0.28756637, x16: 0.97472742, y16: 0.014821674, z16: 0.62885935, x17: 0.10201402, y17: 0.88791397, z17: 0.64333348, x18: 0.44333928, y18: 0.32266171, z18: 0.3052051, x19: 0.221456, y19: 0.33481939, z19: 0.7292072, x20: 0.27756903, y20: 0.30654768, z20: 0.42286871, x21: 0.41639431, y21: 0.24609723, z21: 0.62664956, x22: 0.38840641, y22: 0.33295316, z22: 0.90575088, x23: 0.47360698, y23: 0.23036269, z23: 0.10928035, x24: 0.14238948, y24: 0.86589346, z24: 0.43862098, obtained from OpenKIM Reference Data item RD_897396027205_000 |
| Species
The supported atomic species.
| O, Si |
| 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 | 2025 |
| How to Cite |
This Test is archived in OpenKIM [1-4]. [1] Nikiforov I, Tadmor EB, Karls DS, Choi M-ki. Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_aP48_2_16i_8i v003 [Internet]. OpenKIM; 2025. Available from: https://openkim.org/cite/TE_273446210186_003 [2] Nikiforov I, Tadmor EB. Equilibrium structure and energy for a crystal structure at zero temperature and pressure v003. OpenKIM; 2025. doi:10.25950/866c7cfa [3] Tadmor EB, Elliott RS, Sethna JP, Miller RE, Becker CA. The potential of atomistic simulations and the Knowledgebase of Interatomic Models. JOM. 2011;63(7):17. doi:10.1007/s11837-011-0102-6 [4] Elliott RS, Tadmor EB. Knowledgebase of Interatomic Models (KIM) Application Programming Interface (API). OpenKIM; 2011. doi:10.25950/ff8f563a Click here to download the above citation in BibTeX format. |
| Funding | Not available |
| Short KIM ID
The unique KIM identifier code.
| TE_273446210186_003 |
| 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_A2B_aP48_2_16i_8i_OSi__TE_273446210186_003 |
| Citable Link | https://openkim.org/cite/TE_273446210186_003 |
| KIM Item Type | Test |
| Driver | EquilibriumCrystalStructure__TD_457028483760_003 |
| Properties
Properties as defined in kimspec.edn.
These properties are inhereted from the Test Driver.
| |
| KIM API Version | 2.3 |
| Simulator Name
The name of the simulator as defined in kimspec.edn.
This Simulator Name is inhereted from the Test Driver.
| ase |
| Programming Language(s)
The programming languages used in the code and the percentage of the code written in each one.
| 100.00% Python |
| Previous Version | EquilibriumCrystalStructure_A2B_aP48_2_16i_8i_OSi__TE_273446210186_002 |
| EquilibriumCrystalStructure_A2B_aP48_2_16i_8i_OSi__TE_273446210186_003.txz | Tar+XZ | Linux and OS X archive |
| EquilibriumCrystalStructure_A2B_aP48_2_16i_8i_OSi__TE_273446210186_003.zip | Zip | Windows archive |
This Test requires a Test Driver. Archives for the Test Driver EquilibriumCrystalStructure__TD_457028483760_003 appear below.
| EquilibriumCrystalStructure__TD_457028483760_003.txz | Tar+XZ | Linux and OS X archive |
| EquilibriumCrystalStructure__TD_457028483760_003.zip | Zip | Windows archive |