data: 5402 structures, 8 DFT jobs

ATTRIBUTION.md

@@ -0,0 +1,19 @@
+# Attribution
+
+- **Alexandria** materials database: J. Schmidt et al., "Machine-learning-assisted determination of the global
+  zero-temperature phase diagram of materials", Adv. Mater. 35, 2210788 (2023), and related releases.
+  https://alexandria.icams.rub.de (CC BY 4.0). Competitor structures in `dft/*/comp/` and their relaxed versions in
+  `dft/*/runs/agm*/` are derived from Alexandria entries with the IDs used as file names.
+- **Materials Project**: A. Jain et al., APL Materials 1, 011002 (2013). https://materialsproject.org (CC BY 4.0).
+  Used for novelty matching; IDs only.
+- **CrystaLLM**: L. M. Antunes, K. T. Butler, R. Grau-Crespo, "Crystal structure generation with autoregressive
+  large language modeling", Nat. Commun. 15, 10570 (2024).
+- **MACE**: I. Batatia et al., "MACE: Higher order equivariant message passing neural networks for fast and
+  accurate force fields", NeurIPS 2022; foundation model: Batatia et al., arXiv:2401.00096.
+- **Quantum ESPRESSO**: P. Giannozzi et al., J. Phys.: Condens. Matter 29, 465901 (2017).
+- **SSSP**: G. Prandini et al., npj Comput. Mater. 4, 72 (2018). Not redistributed.
+- **phonopy**: A. Togo, J. Phys. Soc. Jpn. 92, 012001 (2023).
+- **pymatgen**: S. P. Ong et al., Comput. Mater. Sci. 68, 314 (2013).
+- **OPTIMADE**: C. W. Andersen et al., Sci. Data 8, 217 (2021).
+- Checked but not redistributed: beta-Ca2CdP2, CCDC deposition 2054635 (used as an extra competitor for lab id
+  1856; only the resulting energy difference is published).

LICENSE

@@ -0,0 +1,396 @@
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+

METHODS.md

@@ -0,0 +1,52 @@
+# Methods
+
+## 1. Generation
+Structures come from **CrystaLLM** (a language model trained on CIF files), prompted with a composition. Most
+prompts are picked automatically ("autopilot"); a few were typed by a person. `origin` and `prompt` record which.
+
+## 2. ML screen
+Each structure is relaxed with **MACE** (float64). The verdict comes from the formation energy relative to the
+elements and from how much the cell changed in relaxation:
+`rock solid` / `plausible` / `borderline` / `unstable` / `falls apart`.
+
+## 3. Novelty
+Composition and structure are matched (pymatgen StructureMatcher) against a local index of known structures and,
+since 2026-10-28, live against **Materials Project** and **Alexandria** via OPTIMADE. `known` and `rediscovered`
+records include the matching ID. Before 2026-10-28 only the local index was used, which missed some known
+compounds; affected records were re-audited.
+
+## 4. ML convex hull
+Nightly, catalogued structures get an energy above the hull: MACE energies of the candidate vs MACE-relaxed
+Alexandria phases near the hull in the same chemical system. `decomposes_to` lists the hull products and
+fractions. Values below about -0.15 eV/atom are flagged `suspect` (almost always an ML artefact).
+
+## 5. DFT re-check
+Candidates with ML e_hull ≤ 0.025 eV/atom and ≤ 30 atoms go to DFT, together with their decomposition products
+on **Alexandria's PBE hull** (≤ 64 atoms each).
+
+- Code: Quantum ESPRESSO 6.7, PBE, SSSP 1.1.2 efficiency pseudopotentials; cutoffs = max over the elements of the
+  SSSP-recommended wavefunction/charge cutoffs.
+- Smearing: Marzari-Vanderbilt, 0.01 Ry. Spin: non-magnetic, except systems containing Fe/Co/Ni/Mn/Cr, which
+  are run spin-polarised from a 2 μB start on those atoms.
+- Each structure: `vc-relax` on a coarse k-grid (spacing 0.4 Å⁻¹; forces 1e-3 Ry/bohr, pressure 0.5 kbar),
+  then an `scf` on a finer grid (0.25 Å⁻¹, conv_thr 1e-7). Energies come from the final scf only.
+- Candidate and competitors are computed with identical settings, so the hull is internally consistent.
+- **Pass**: e_hull ≤ 0.025 eV/atom. That margin is about the size of PBE's typical error and of entropy at room
+  temperature; a pass means "worth a closer look", nothing more.
+- Some jobs carry a `note` (e.g. a relaxation stopped by hand when it was clearly not going to pass, or an
+  extra competitor checked afterwards). Read it before using the number.
+
+## 6. Properties (passes only)
+PBE band gap and density of states at the Fermi level; elastic tensor from ±1% strains in the six Voigt directions (ions relaxed at
+fixed cell), with Born stability check. PBE underestimates band gaps, often by a factor of ~2.
+
+## 7. Phonons (passes only)
+phonopy finite displacements on a supercell with every side ≥ 7 Å, after a tight fixed-cell relaxation;
+frequencies on a 10×10×10 mesh. Any mode softer than -0.1 THz away from the Γ acoustic modes = unstable. The
+supercell is small, so long-wavelength instabilities can be missed.
+
+## Known limits
+- Hulls only include competitors that exist in Alexandria (and, for the ML hull, phases near its hull). A missing
+  competitor can make a candidate look more stable than it is.
+- PBE alone; no van der Waals, no Hubbard U, no finite-temperature free energies.
+- Pass ≠ synthesisable. No candidate here has been made in a lab.

build.log

@@ -0,0 +1,8 @@
+excluded (restricted source) dft/1856/comp/beta_Ca2CdP2_CCDC2054635.cif
+excluded (restricted source) dft/1856/comp/beta_Ca2CdP2_prim.cif
+excluded (restricted source) dft/1856/runs/beta_Ca2CdP2/energy.json
+excluded (restricted source) dft/1856/runs/beta_Ca2CdP2/relax.in
+excluded (restricted source) dft/1856/runs/beta_Ca2CdP2/relax.out
+excluded (restricted source) dft/1856/runs/beta_Ca2CdP2/relaxed.cif
+excluded (restricted source) dft/1856/runs/beta_Ca2CdP2/scf.in
+excluded (restricted source) dft/1856/runs/beta_Ca2CdP2/scf.out

dft/1501/candidate.cif

@@ -0,0 +1,35 @@
+# generated using pymatgen
+data_Mg3Ni3GeP2
+_symmetry_space_group_name_H-M   'P 1'
+_cell_length_a   6.13814141
+_cell_length_b   6.13814141
+_cell_length_c   3.85104355
+_cell_angle_alpha   90.00000000
+_cell_angle_beta   90.00000000
+_cell_angle_gamma   120.00000000
+_symmetry_Int_Tables_number   1
+_chemical_formula_structural   Mg3Ni3GeP2
+_chemical_formula_sum   'Mg3 Ni3 Ge1 P2'
+_cell_volume   125.65588706
+_cell_formula_units_Z   1
+loop_
+ _symmetry_equiv_pos_site_id
+ _symmetry_equiv_pos_as_xyz
+  1  'x, y, z'
+loop_
+ _atom_site_type_symbol
+ _atom_site_label
+ _atom_site_symmetry_multiplicity
+ _atom_site_fract_x
+ _atom_site_fract_y
+ _atom_site_fract_z
+ _atom_site_occupancy
+  Mg  Mg0  1  0.56332615  0.56332615  0.00000000  1
+  Mg  Mg1  1  0.00000000  0.43667385  0.00000000  1
+  Mg  Mg2  1  0.43667385  0.00000000  0.00000000  1
+  Ni  Ni3  1  0.25017266  0.25017266  0.50000000  1
+  Ni  Ni4  1  0.00000000  0.74982734  0.50000000  1
+  Ni  Ni5  1  0.74982734  0.00000000  0.50000000  1
+  Ge  Ge6  1  0.00000000  0.00000000  0.00000000  1
+  P  P7  1  0.66666667  0.33333333  0.50000000  1
+  P  P8  1  0.33333333  0.66666667  0.50000000  1

dft/1501/comp/agm003220761.cif

@@ -0,0 +1,42 @@
+# generated using pymatgen
+data_MgNi2P
+_symmetry_space_group_name_H-M   'P 1'
+_cell_length_a   5.02512877
+_cell_length_b   6.35631350
+_cell_length_c   6.45362395
+_cell_angle_alpha   90.00000000
+_cell_angle_beta   90.00000000
+_cell_angle_gamma   90.00000000
+_symmetry_Int_Tables_number   1
+_chemical_formula_structural   MgNi2P
+_chemical_formula_sum   'Mg4 Ni8 P4'
+_cell_volume   206.13709892
+_cell_formula_units_Z   4
+loop_
+ _symmetry_equiv_pos_site_id
+ _symmetry_equiv_pos_as_xyz
+  1  'x, y, z'
+loop_
+ _atom_site_type_symbol
+ _atom_site_label
+ _atom_site_symmetry_multiplicity
+ _atom_site_fract_x
+ _atom_site_fract_y
+ _atom_site_fract_z
+ _atom_site_occupancy
+  Mg  Mg0  1  0.87393780  0.75000000  0.51847958  1
+  Mg  Mg1  1  0.37393780  0.25000000  0.98152042  1
+  Mg  Mg2  1  0.12606220  0.25000000  0.48152042  1
+  Mg  Mg3  1  0.62606220  0.75000000  0.01847958  1
+  Ni  Ni4  1  0.09988630  0.55302637  0.17508438  1
+  Ni  Ni5  1  0.59988630  0.44697363  0.32491562  1
+  Ni  Ni6  1  0.90011370  0.05302637  0.82491562  1
+  Ni  Ni7  1  0.40011370  0.94697363  0.67508438  1
+  Ni  Ni8  1  0.90011370  0.44697363  0.82491562  1
+  Ni  Ni9  1  0.40011370  0.55302637  0.67508438  1
+  Ni  Ni10  1  0.09988630  0.94697363  0.17508438  1
+  Ni  Ni11  1  0.59988630  0.05302637  0.32491562  1
+  P  P12  1  0.12297403  0.75000000  0.87412679  1
+  P  P13  1  0.62297403  0.25000000  0.62587321  1
+  P  P14  1  0.87702597  0.25000000  0.12587321  1
+  P  P15  1  0.37702597  0.75000000  0.37412679  1

dft/1501/comp/agm003263418.cif

@@ -0,0 +1,34 @@
+# generated using pymatgen
+data_NiGe
+_symmetry_space_group_name_H-M   'P 1'
+_cell_length_a   3.41606205
+_cell_length_b   5.46176131
+_cell_length_c   5.87313529
+_cell_angle_alpha   90.00000000
+_cell_angle_beta   90.00000000
+_cell_angle_gamma   90.00000000
+_symmetry_Int_Tables_number   1
+_chemical_formula_structural   NiGe
+_chemical_formula_sum   'Ni4 Ge4'
+_cell_volume   109.57928755
+_cell_formula_units_Z   4
+loop_
+ _symmetry_equiv_pos_site_id
+ _symmetry_equiv_pos_as_xyz
+  1  'x, y, z'
+loop_
+ _atom_site_type_symbol
+ _atom_site_label
+ _atom_site_symmetry_multiplicity
+ _atom_site_fract_x
+ _atom_site_fract_y
+ _atom_site_fract_z
+ _atom_site_occupancy
+  Ni  Ni0  1  0.25000000  0.50496329  0.68922914  1
+  Ni  Ni1  1  0.75000000  0.49503671  0.31077086  1
+  Ni  Ni2  1  0.25000000  0.00496329  0.81077086  1
+  Ni  Ni3  1  0.75000000  0.99503671  0.18922914  1
+  Ge  Ge4  1  0.25000000  0.68964914  0.08411024  1
+  Ge  Ge5  1  0.75000000  0.31035086  0.91588976  1
+  Ge  Ge6  1  0.25000000  0.18964914  0.41588976  1
+  Ge  Ge7  1  0.75000000  0.81035086  0.58411024  1

dft/1501/comp/agm003272104.cif

@@ -0,0 +1,66 @@
+# generated using pymatgen
+data_Mg3P2
+_symmetry_space_group_name_H-M   'P 1'
+_cell_length_a   10.45088516
+_cell_length_b   10.45088516
+_cell_length_c   10.45088516
+_cell_angle_alpha   109.47122061
+_cell_angle_beta   109.47122065
+_cell_angle_gamma   109.47122065
+_symmetry_Int_Tables_number   1
+_chemical_formula_structural   Mg3P2
+_chemical_formula_sum   'Mg24 P16'
+_cell_volume   878.69334191
+_cell_formula_units_Z   8
+loop_
+ _symmetry_equiv_pos_site_id
+ _symmetry_equiv_pos_as_xyz
+  1  'x, y, z'
+loop_
+ _atom_site_type_symbol
+ _atom_site_label
+ _atom_site_symmetry_multiplicity
+ _atom_site_fract_x
+ _atom_site_fract_y
+ _atom_site_fract_z
+ _atom_site_occupancy
+  P  P0  1  0.50000000  0.50000000  0.00000000  1
+  P  P1  1  0.00000000  0.00000000  0.00000000  1
+  P  P2  1  0.50000000  0.00000000  0.50000000  1
+  P  P3  1  0.00000000  0.50000000  0.50000000  1
+  P  P4  1  0.02383053  0.77383053  0.25000000  1
+  P  P5  1  0.47616947  0.72616947  0.75000000  1
+  P  P6  1  0.77383053  0.75000000  0.52383053  1
+  P  P7  1  0.72616947  0.25000000  0.97616947  1
+  P  P8  1  0.75000000  0.02383053  0.27383053  1
+  P  P9  1  0.25000000  0.47616947  0.22616947  1
+  P  P10  1  0.97616947  0.22616947  0.75000000  1
+  P  P11  1  0.52383053  0.27383053  0.25000000  1
+  P  P12  1  0.22616947  0.25000000  0.47616947  1
+  P  P13  1  0.27383053  0.75000000  0.02383053  1
+  P  P14  1  0.25000000  0.97616947  0.72616947  1
+  P  P15  1  0.75000000  0.52383053  0.77383053  1
+  Mg  Mg16  1  0.46718783  0.23372553  0.97396779  1
+  Mg  Mg17  1  0.03281217  0.00677997  0.76653770  1
+  Mg  Mg18  1  0.74024226  0.26627447  0.73346230  1
+  Mg  Mg19  1  0.75975774  0.49322003  0.52603221  1
+  Mg  Mg20  1  0.23372553  0.47396779  0.96718783  1
+  Mg  Mg21  1  0.00677997  0.26653770  0.53281217  1
+  Mg  Mg22  1  0.26627447  0.23346230  0.24024226  1
+  Mg  Mg23  1  0.49322003  0.02603221  0.25975774  1
+  Mg  Mg24  1  0.47396779  0.46718783  0.73372553  1
+  Mg  Mg25  1  0.26653770  0.03281217  0.50677997  1
+  Mg  Mg26  1  0.23346230  0.74024226  0.76627447  1
+  Mg  Mg27  1  0.02603221  0.75975774  0.99322003  1
+  Mg  Mg28  1  0.53281217  0.76627447  0.02603221  1
+  Mg  Mg29  1  0.96718783  0.99322003  0.23346230  1
+  Mg  Mg30  1  0.25975774  0.73372553  0.26653770  1
+  Mg  Mg31  1  0.24024226  0.50677997  0.47396779  1
+  Mg  Mg32  1  0.76627447  0.52603221  0.03281217  1
+  Mg  Mg33  1  0.99322003  0.73346230  0.46718783  1
+  Mg  Mg34  1  0.73372553  0.76653770  0.75975774  1
+  Mg  Mg35  1  0.50677997  0.97396779  0.74024226  1
+  Mg  Mg36  1  0.52603221  0.53281217  0.26627447  1
+  Mg  Mg37  1  0.73346230  0.96718783  0.49322003  1
+  Mg  Mg38  1  0.76653770  0.25975774  0.23372553  1
+  Mg  Mg39  1  0.97396779  0.24024226  0.00677997  1

dft/1501/comp/agm016490948.cif

@@ -0,0 +1,43 @@
+# generated using pymatgen
+data_Mg4Ni7Ge6
+_symmetry_space_group_name_H-M   'P 1'
+_cell_length_a   6.81015366
+_cell_length_b   6.81015366
+_cell_length_c   6.81015366
+_cell_angle_alpha   109.47122061
+_cell_angle_beta   109.47122064
+_cell_angle_gamma   109.47122065
+_symmetry_Int_Tables_number   1
+_chemical_formula_structural   Mg4Ni7Ge6
+_chemical_formula_sum   'Mg4 Ni7 Ge6'
+_cell_volume   243.13576204
+_cell_formula_units_Z   1
+loop_
+ _symmetry_equiv_pos_site_id
+ _symmetry_equiv_pos_as_xyz
+  1  'x, y, z'
+loop_
+ _atom_site_type_symbol
+ _atom_site_label
+ _atom_site_symmetry_multiplicity
+ _atom_site_fract_x
+ _atom_site_fract_y
+ _atom_site_fract_z
+ _atom_site_occupancy
+  Mg  Mg0  1  0.00000000  0.00000000  0.50000000  1
+  Mg  Mg1  1  0.50000000  0.50000000  0.50000000  1
+  Mg  Mg2  1  0.50000000  0.00000000  0.00000000  1
+  Mg  Mg3  1  -0.00000000  0.50000000  0.00000000  1
+  Ni  Ni4  1  0.50000000  0.25000000  0.75000000  1
+  Ni  Ni5  1  0.75000000  0.50000000  0.25000000  1
+  Ni  Ni6  1  0.75000000  0.25000000  0.50000000  1
+  Ni  Ni7  1  0.25000000  0.50000000  0.75000000  1
+  Ni  Ni8  1  0.50000000  0.75000000  0.25000000  1
+  Ni  Ni9  1  0.25000000  0.75000000  0.50000000  1
+  Ni  Ni10  1  0.00000000  0.00000000  0.00000000  1
+  Ge  Ge11  1  -0.00000000  0.68405139  0.68405139  1
+  Ge  Ge12  1  0.68405139  -0.00000000  0.68405139  1
+  Ge  Ge13  1  0.31594861  0.31594861  0.00000000  1
+  Ge  Ge14  1  0.00000000  0.31594861  0.31594861  1
+  Ge  Ge15  1  0.31594861  0.00000000  0.31594861  1
+  Ge  Ge16  1  0.68405139  0.68405139  0.00000000  1

dft/1501/competitors.json

@@ -0,0 +1,31 @@
+{
+ "formula": "Mg3Ni3GeP2",
+ "nsites": 9,
+ "n_entries": 1177,
+ "decomposition": [
+  {
+   "id": "agm003272104",
+   "formula": "Mg3P2",
+   "frac": 0.2941,
+   "nsites": 40
+  },
+  {
+   "id": "agm016490948",
+   "formula": "Mg4Ni7Ge6",
+   "frac": 0.2222,
+   "nsites": 17
+  },
+  {
+   "id": "agm003263418",
+   "formula": "NiGe",
+   "frac": 0.0654,
+   "nsites": 8
+  },
+  {
+   "id": "agm003220761",
+   "formula": "MgNi2P",
+   "frac": 0.4183,
+   "nsites": 16
+  }
+ ]
+}

dft/1501/result.json

@@ -0,0 +1,15 @@
+{
+ "lab_id": 1501,
+ "formula": "Mg3Ni3GeP2",
+ "name": null,
+ "mace_e_hull": null,
+ "finished": 1793258949.3239908,
+ "vs": {
+  "Mg3P2": 0.2941,
+  "Mg4Ni7Ge6": 0.2222,
+  "NiGe": 0.0654,
+  "MgNi2P": 0.4183
+ },
+ "e_hull_dft": 0.1004,
+ "status": "fail"
+}

dft/1501/runs/agm003220761/energy.json

@@ -0,0 +1,8 @@
+{
+ "energy_eV": -39967.31407515313,
+ "natoms": 16,
+ "e_per_atom": -2497.9571296970707,
+ "vol_per_atom": 12.90236158933621,
+ "vol_change_pct": 0.14586724622207559,
+ "hours": 2.99
+}

dft/1501/runs/agm003220761/relax.in

@@ -0,0 +1,71 @@
+&CONTROL
+   calculation      = 'vc-relax'
+   nstep            = 150
+   tstress          = .true.
+   tprnfor          = .true.
+   outdir           = '/opt/dft/jobs/1501/runs/agm003220761/tmp'
+   prefix           = 'relax'
+   etot_conv_thr    = 1e-05
+   forc_conv_thr    = 0.001
+   disk_io          = 'low'
+   pseudo_dir       = '/opt/dft/sssp'
+/
+&SYSTEM
+   ecutwfc          = 45.0
+   ecutrho          = 360.0
+   occupations      = 'smearing'
+   degauss          = 0.01
+   smearing         = 'mv'
+   nspin            = 2
+   starting_magnetization(1) = 0.0
+   starting_magnetization(2) = 2.0
+   starting_magnetization(3) = 0.0
+   ntyp             = 3
+   nat              = 16
+   ibrav            = 0
+/
+&ELECTRONS
+   electron_maxstep = 200
+   conv_thr         = 1e-07
+   mixing_beta      = 0.3
+/
+&IONS
+/
+&CELL
+   press_conv_thr   = 0.5
+/
+&FCP
+/
+&RISM
+/
+ATOMIC_SPECIES
+Mg  24.305 Mg.pbe-n-kjpaw_psl.0.3.0.UPF
+Ni  58.6934 ni_pbe_v1.4.uspp.F.UPF
+P  30.973761998 P.pbe-n-rrkjus_psl.1.0.0.UPF
+
+K_POINTS automatic
+4 3 3  0 0 0
+
+CELL_PARAMETERS angstrom
+5.02512877000000 0.00000000000000 0.00000000000000
+0.00000000000000 6.35631350000000 0.00000000000000
+0.00000000000000 0.00000000000000 6.45362395000000
+
+ATOMIC_POSITIONS angstrom
+Mg  4.3916499820 4.7672351250 3.3460722351  
+Mg  1.8790855970 1.5890783750 6.3343636899  
+Mg  0.6334787880 1.5890783750 3.1075517149  
+Mg  3.1460431730 4.7672351250 0.1192602601  
+Ni  0.5019415199 3.5152089815 1.1299287480  
+Ni  3.0145059049 2.8411045185 2.0968832270  
+Ni  4.5231872501 0.3370522315 5.3236952020  
+Ni  2.0106228651 6.0192612685 4.3567407230  
+Ni  4.5231872501 2.8411045185 5.3236952020  
+Ni  2.0106228651 3.5152089815 4.3567407230  
+Ni  0.5019415199 6.0192612685 1.1299287480  
+Ni  3.0145059049 0.3370522315 2.0968832270  
+P  0.6179603361 4.7672351250 5.6412855873  
+P  3.1305247211 1.5890783750 4.0391503377  
+P  4.4071684339 1.5890783750 0.8123383627  
+P  1.8946040489 4.7672351250 2.4144736123  
+

dft/1501/runs/agm003220761/relax.out.gz

@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:bbe4574446f73a4e4f69deb1eb68f101d94fc51f2de11e80dfae5b81ac26193e
+size 72326

dft/1501/runs/agm003220761/relaxed.cif

@@ -0,0 +1,41 @@
+data_image0
+_chemical_formula_structural       Mg4Ni8P4
+_chemical_formula_sum              "Mg4 Ni8 P4"
+_cell_length_a       5.038709805
+_cell_length_b       6.368325252
+_cell_length_c       6.433459301
+_cell_angle_alpha    90.0
+_cell_angle_beta     90.0
+_cell_angle_gamma    90.0
+
+_space_group_name_H-M_alt    "P 1"
+_space_group_IT_number       1
+
+loop_
+  _space_group_symop_operation_xyz
+  'x, y, z'
+
+loop_
+  _atom_site_type_symbol
+  _atom_site_label
+  _atom_site_symmetry_multiplicity
+  _atom_site_fract_x
+  _atom_site_fract_y
+  _atom_site_fract_z
+  _atom_site_occupancy
+  Mg  Mg1       1.0  0.8735418196206282  0.7499999999842974  0.5179040108300826  1.0000
+  Mg  Mg2       1.0  0.3735418196206281  0.25  0.9820959892787235  1.0000
+  Mg  Mg3       1.0  0.1264581803992183  0.25  0.482095989247636  1.0000
+  Mg  Mg4       1.0  0.6264581803992183  0.7499999999842974  0.017904010798995184  1.0000
+  Ni  Ni1       1.0  0.10006317075448247  0.5532603513762868  0.17515888023490583  1.0000
+  Ni  Ni2       1.0  0.6000631707544826  0.4467396485923078  0.32484111979618163  1.0000
+  Ni  Ni3       1.0  0.8999368292653639  0.053260351391989494  0.8248411198428128  1.0000
+  Ni  Ni4       1.0  0.39993682926536395  0.9467396485923079  0.6751588802659934  1.0000
+  Ni  Ni5       1.0  0.8999368292653639  0.4467396485923078  0.8248411198428128  1.0000
+  Ni  Ni6       1.0  0.39993682926536395  0.5532603513762868  0.6751588802659934  1.0000
+  Ni  Ni7       1.0  0.10006317075448247  0.9467396485923079  0.17515888023490583  1.0000
+  Ni  Ni8       1.0  0.6000631707544826  0.053260351391989494  0.32484111979618163  1.0000
+  P   P1        1.0  0.12191944866330719  0.7499999999842974  0.8738507983607123  1.0000
+  P   P2        1.0  0.6219194486831536  0.25  0.626149201748094  1.0000
+  P   P3        1.0  0.8780805513565392  0.25  0.12614920170146268  1.0000
+  P   P4        1.0  0.3780805513366928  0.7499999999842974  0.3738507983296248  1.0000

dft/1501/runs/agm003220761/scf.in

@@ -0,0 +1,68 @@
+&CONTROL
+   calculation      = 'scf'
+   tstress          = .true.
+   tprnfor          = .true.
+   outdir           = '/opt/dft/jobs/1501/runs/agm003220761/tmp'
+   prefix           = 'scf'
+   disk_io          = 'low'
+   pseudo_dir       = '/opt/dft/sssp'
+/
+&SYSTEM
+   ecutwfc          = 45.0
+   ecutrho          = 360.0
+   occupations      = 'smearing'
+   degauss          = 0.01
+   smearing         = 'mv'
+   nspin            = 2
+   starting_magnetization(1) = 0.0
+   starting_magnetization(2) = 2.0
+   starting_magnetization(3) = 0.0
+   ntyp             = 3
+   nat              = 16
+   ibrav            = 0
+/
+&ELECTRONS
+   electron_maxstep = 200
+   conv_thr         = 1e-08
+   mixing_beta      = 0.3
+/
+&IONS
+/
+&CELL
+   press_conv_thr   = 0.5
+/
+&FCP
+/
+&RISM
+/
+ATOMIC_SPECIES
+Mg  24.305 Mg.pbe-n-kjpaw_psl.0.3.0.UPF
+Ni  58.6934 ni_pbe_v1.4.uspp.F.UPF
+P  30.973761998 P.pbe-n-rrkjus_psl.1.0.0.UPF
+
+K_POINTS automatic
+5 4 4  0 0 0
+
+CELL_PARAMETERS angstrom
+5.03870980500000 0.00000000000000 0.00000000000000
+0.00000000000000 6.36832525200000 0.00000000000000
+0.00000000000000 0.00000000000000 6.43345930100000
+
+ATOMIC_POSITIONS angstrom
+Mg  4.4015237316 4.7762439389 3.3319143755  
+Mg  1.8821688291 1.5920813130 6.3182745767  
+Mg  0.6371860735 1.5920813130 3.1015449260  
+Mg  3.1565409760 4.7762439389 0.1151847248  
+Ni  0.5041892796 3.5233418666 1.1268775272  
+Ni  3.0235441821 2.8449833852 2.0898521235  
+Ni  4.5345205255 0.3391792407 5.3065817743  
+Ni  2.0151656230 6.0291460112 4.3436071779  
+Ni  4.5345205255 2.8449833852 5.3065817743  
+Ni  2.0151656230 3.5233418666 4.3436071779  
+Ni  0.5041892796 6.0291460112 1.1268775272  
+Ni  3.0235441821 0.3391792407 2.0898521235  
+P  0.6143167214 4.7762439389 5.6218835464  
+P  3.1336716240 1.5920813130 4.0283054058  
+P  4.4243930837 1.5920813130 0.8115757550  
+P  1.9050381811 4.7762439389 2.4051538957  
+

dft/1501/runs/agm003220761/scf.out.gz

@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:8981b6308c786dfade41c6ab8909f6bcfabbe8cad5d4137de5f96afbd464948b
+size 15841

dft/1501/runs/agm003263418/energy.json

@@ -0,0 +1,8 @@
+{
+ "energy_eV": -30312.030503818904,
+ "natoms": 8,
+ "e_per_atom": -3789.003812977363,
+ "vol_per_atom": 13.697200223701438,
+ "vol_change_pct": -0.0015383956459391612,
+ "hours": 0.59
+}

dft/1501/runs/agm003263418/relax.in

@@ -0,0 +1,61 @@
+&CONTROL
+   calculation      = 'vc-relax'
+   nstep            = 150
+   tstress          = .true.
+   tprnfor          = .true.
+   outdir           = '/opt/dft/jobs/1501/runs/agm003263418/tmp'
+   prefix           = 'relax'
+   etot_conv_thr    = 1e-05
+   forc_conv_thr    = 0.001
+   disk_io          = 'low'
+   pseudo_dir       = '/opt/dft/sssp'
+/
+&SYSTEM
+   ecutwfc          = 45.0
+   ecutrho          = 360.0
+   occupations      = 'smearing'
+   degauss          = 0.01
+   smearing         = 'mv'
+   nspin            = 2
+   starting_magnetization(1) = 2.0
+   starting_magnetization(2) = 0.0
+   ntyp             = 2
+   nat              = 8
+   ibrav            = 0
+/
+&ELECTRONS
+   electron_maxstep = 200
+   conv_thr         = 1e-07
+   mixing_beta      = 0.3
+/
+&IONS
+/
+&CELL
+   press_conv_thr   = 0.5
+/
+&FCP
+/
+&RISM
+/
+ATOMIC_SPECIES
+Ni  58.6934 ni_pbe_v1.4.uspp.F.UPF
+Ge  72.63 ge_pbe_v1.4.uspp.F.UPF
+
+K_POINTS automatic
+5 3 3  0 0 0
+
+CELL_PARAMETERS angstrom
+3.41606205000000 0.00000000000000 0.00000000000000
+0.00000000000000 5.46176131000000 0.00000000000000
+0.00000000000000 0.00000000000000 5.87313529000000
+
+ATOMIC_POSITIONS angstrom
+Ni  0.8540155125 2.7579889603 4.0479359850  
+Ni  2.5620465375 2.7037723497 1.8251993050  
+Ni  0.8540155125 0.0271083053 4.7617669500  
+Ni  2.5620465375 5.4346530047 1.1113683400  
+Ge  0.8540155125 3.7666989903 0.4939908188  
+Ge  2.5620465375 1.6950623197 5.3791444712  
+Ge  0.8540155125 1.0358183353 2.4425768262  
+Ge  2.5620465375 4.4259429747 3.4305584638  
+

dft/1501/runs/agm003263418/relax.out.gz

@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:522436d354e235e95e34229ca662b8e6702bf7bf2388eafa62873b0b6931c368
+size 54512

dft/1501/runs/agm003263418/relaxed.cif

@@ -0,0 +1,33 @@
+data_image0
+_chemical_formula_structural       Ni4Ge4
+_chemical_formula_sum              "Ni4 Ge4"
+_cell_length_a       3.383922468
+_cell_length_b       5.543534336
+_cell_length_c       5.841368015
+_cell_angle_alpha    90.0
+_cell_angle_beta     90.0
+_cell_angle_gamma    90.0
+
+_space_group_name_H-M_alt    "P 1"
+_space_group_IT_number       1
+
+loop_
+  _space_group_symop_operation_xyz
+  'x, y, z'
+
+loop_
+  _atom_site_type_symbol
+  _atom_site_label
+  _atom_site_symmetry_multiplicity
+  _atom_site_fract_x
+  _atom_site_fract_y
+  _atom_site_fract_z
+  _atom_site_occupancy
+  Ni  Ni1       1.0  0.25  0.5052468337593066  0.688650677182167  1.0000
+  Ni  Ni2       1.0  0.7500000000295514  0.4947531662767715  0.31134932290342954  1.0000
+  Ni  Ni3       1.0  0.25  0.005246833741267549  0.8113493229376681  1.0000
+  Ni  Ni4       1.0  0.7500000000295514  0.9947531662948106  0.18865067714792838  1.0000
+  Ge  Ge1       1.0  0.25  0.6911826912692546  0.08304128311285658  1.0000
+  Ge  Ge2       1.0  0.7500000000295514  0.3088173087487845  0.9169587169556206  1.0000
+  Ge  Ge3       1.0  0.25  0.19118269126925458  0.41695871692138203  1.0000
+  Ge  Ge4       1.0  0.7500000000295514  0.8088173087668237  0.5830412831470952  1.0000

dft/1501/runs/agm003263418/scf.in

@@ -0,0 +1,58 @@
+&CONTROL
+   calculation      = 'scf'
+   tstress          = .true.
+   tprnfor          = .true.
+   outdir           = '/opt/dft/jobs/1501/runs/agm003263418/tmp'
+   prefix           = 'scf'
+   disk_io          = 'low'
+   pseudo_dir       = '/opt/dft/sssp'
+/
+&SYSTEM
+   ecutwfc          = 45.0
+   ecutrho          = 360.0
+   occupations      = 'smearing'
+   degauss          = 0.01
+   smearing         = 'mv'
+   nspin            = 2
+   starting_magnetization(1) = 2.0
+   starting_magnetization(2) = 0.0
+   ntyp             = 2
+   nat              = 8
+   ibrav            = 0
+/
+&ELECTRONS
+   electron_maxstep = 200
+   conv_thr         = 1e-08
+   mixing_beta      = 0.3
+/
+&IONS
+/
+&CELL
+   press_conv_thr   = 0.5
+/
+&FCP
+/
+&RISM
+/
+ATOMIC_SPECIES
+Ni  58.6934 ni_pbe_v1.4.uspp.F.UPF
+Ge  72.63 ge_pbe_v1.4.uspp.F.UPF
+
+K_POINTS automatic
+8 5 5  0 0 0
+
+CELL_PARAMETERS angstrom
+3.38392246800000 0.00000000000000 0.00000000000000
+0.00000000000000 5.54353433600000 0.00000000000000
+0.00000000000000 0.00000000000000 5.84136801500000
+
+ATOMIC_POSITIONS angstrom
+Ni  0.8459806170 2.8008531711 4.0226620392  
+Ni  2.5379418511 2.7426811651 1.8187059763  
+Ni  0.8459806170 0.0290860030 4.7393899840  
+Ni  2.5379418511 5.5144483332 1.1019780315  
+Ge  0.8459806170 3.8315949815 0.4850746951  
+Ge  2.5379418511 1.7119393546 5.3562933203  
+Ge  0.8459806170 1.0598278135 2.4356093126  
+Ge  2.5379418511 4.4837065227 3.4057587028  
+

dft/1501/runs/agm003263418/scf.out.gz

@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:fac3c00da9f96e288034476310095885e2950eace918ac761cff2c8e6fe55ef5
+size 25867

dft/1501/runs/agm003272104/energy.json

@@ -0,0 +1,8 @@
+{
+ "energy_eV": -14062.346267976274,
+ "natoms": 40,
+ "e_per_atom": -351.55865669940687,
+ "vol_per_atom": 21.904163706481185,
+ "vol_change_pct": -0.28756264206600823,
+ "hours": 1.5
+}

dft/1501/runs/agm003272104/relax.in

@@ -0,0 +1,90 @@
+&CONTROL
+   calculation      = 'vc-relax'
+   nstep            = 150
+   tstress          = .true.
+   tprnfor          = .true.
+   outdir           = '/opt/dft/jobs/1501/runs/agm003272104/tmp'
+   prefix           = 'relax'
+   etot_conv_thr    = 1e-05
+   forc_conv_thr    = 0.001
+   disk_io          = 'low'
+   pseudo_dir       = '/opt/dft/sssp'
+/
+&SYSTEM
+   ecutwfc          = 30.0
+   ecutrho          = 240.0
+   occupations      = 'smearing'
+   degauss          = 0.01
+   smearing         = 'mv'
+   ntyp             = 2
+   nat              = 40
+   ibrav            = 0
+/
+&ELECTRONS
+   electron_maxstep = 200
+   conv_thr         = 1e-07
+   mixing_beta      = 0.3
+/
+&IONS
+/
+&CELL
+   press_conv_thr   = 0.5
+/
+&FCP
+/
+&RISM
+/
+ATOMIC_SPECIES
+P 30.973761998 P.pbe-n-rrkjus_psl.1.0.0.UPF
+Mg 24.305 Mg.pbe-n-kjpaw_psl.0.3.0.UPF
+
+K_POINTS automatic
+2 2 2  0 0 0
+
+CELL_PARAMETERS angstrom
+10.45088516000000 0.00000000000000 0.00000000000000
+-3.48362838933381 9.85318902044083 0.00000000000000
+-3.48362838933381 -4.92659450858219 8.53311200093750
+
+ATOMIC_POSITIONS angstrom
+P 3.4836283853 4.9265945102 0.0000000000  
+P 0.0000000000 0.0000000000 0.0000000000  
+P 3.4836283853 -2.4632972543 4.2665560005  
+P -3.4836283893 2.4632972559 4.2665560005  
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+P 3.6496618048 4.8091911528 4.4699045820  
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+P 6.8012233492 -1.4664553429 6.3998340007  
+P 3.6496618068 1.4664553445 2.1332780002  
+P -0.1660334235 0.1174033591 4.0632074189  
+P 0.1660334195 7.2724884071 0.2033485815  
+P -3.3175949697 6.0408397807 6.1964854192  
+P 3.3175949617 1.3490519871 6.6031825822  
+Mg 0.6753716243 -2.4954025398 8.3109762374  
+Mg -2.3510351687 -3.7096160975 6.5409520470  
+Mg 4.2534754560 -0.9898186552 6.2587159544  
+Mg 4.3894448510 2.2682427871 4.4886917640  
+Mg -2.5778119583 -0.0948480276 8.2531220793  
+Mg -2.7137812123 0.0012968283 4.5465459221  
+Mg 1.1325932536 1.1167719722 2.0500141119  
+Mg 4.1589999089 -1.0232207697 2.2165418885  
+Mg 0.7698470688 0.9885218301 6.2609621254  
+Mg 0.9058163959 -2.1733949041 4.3244102438  
+Mg -2.8082567631 3.5186233127 6.5387058760  
+Mg -5.8346634883 2.5928442764 8.4752577576  
+Mg 2.8082567570 7.4219970516 0.2221357636  
+Mg 5.8346635500 8.6362106093 1.9921599539  
+Mg -0.7698470747 5.9164131671 2.2743960466  
+Mg -0.9058164697 2.6583517247 4.0444202369  
+Mg 6.0614403396 5.0214425394 0.2799899216  
+Mg 6.1974095936 4.9252976835 3.9865660789  
+Mg 2.3510351277 3.8098225397 6.4830978890  
+Mg -0.6753715276 5.9498152816 6.3165701124  
+Mg 2.7137813125 3.9380726817 2.2721498755  
+Mg 2.5778119854 7.0999894159 4.2087017571  
+Mg 6.2918851445 1.4079711991 1.9944061250  
+Mg 9.3182918696 2.3337502355 0.0578542434  
+

dft/1501/runs/agm003272104/relax.out.gz

@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:067b48194b210de1315e6de14f58e83f44dd2dfe2b03665c5814f53650d5fe18
+size 17754

dft/1501/runs/agm003272104/relaxed.cif

@@ -0,0 +1,65 @@
+data_image0
+_chemical_formula_structural       P16Mg24
+_chemical_formula_sum              "P16 Mg24"
+_cell_length_a       10.440856219
+_cell_length_b       10.440856781813093
+_cell_length_c       10.440856686403812
+_cell_angle_alpha    109.47122277539957
+_cell_angle_beta     109.47122060517566
+_cell_angle_gamma    109.4712200213574
+
+_space_group_name_H-M_alt    "P 1"
+_space_group_IT_number       1
+
+loop_
+  _space_group_symop_operation_xyz
+  'x, y, z'
+
+loop_
+  _atom_site_type_symbol
+  _atom_site_label
+  _atom_site_symmetry_multiplicity
+  _atom_site_fract_x
+  _atom_site_fract_y
+  _atom_site_fract_z
+  _atom_site_occupancy
+  P   P1        1.0  0.49999999997191935  0.49999999996795214  0.9999999999765394  1.0000
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+  P   P11       1.0  0.9761645572891589  0.2261645861708654  0.749999995190144  1.0000
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+  Mg  Mg9       1.0  0.4739864690635679  0.46723879932229345  0.7337592606493066  1.0000
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+  Mg  Mg12      1.0  0.026013492800269735  0.7597727824236209  0.9932523316698377  1.0000
+  Mg  Mg13      1.0  0.5327611893731468  0.7662407228674072  0.026013533839108278  1.0000
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+  Mg  Mg15      1.0  0.25977277529463333  0.7337592643158208  0.2665204542056718  1.0000
+  Mg  Mg16      1.0  0.24022720239956796  0.5067476522776665  0.47398646202083033  1.0000
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+  Mg  Mg18      1.0  0.9932523250579911  0.7334795516262264  0.46723881552165675  1.0000
+  Mg  Mg19      1.0  0.7337592908646297  0.7665204434166538  0.7597727937852023  1.0000
+  Mg  Mg20      1.0  0.5067476484960167  0.9739864515507908  0.740227191732335  1.0000
+  Mg  Mg21      1.0  0.5260135308852286  0.5327612006050235  0.26624073932723274  1.0000
+  Mg  Mg22      1.0  0.7334795678158584  0.9672388182246787  0.4932523430763433  1.0000
+  Mg  Mg23      1.0  0.7665204569258905  0.2597727822601849  0.2337592586622412  1.0000
+  Mg  Mg24      1.0  0.9739865071543922  0.24022721750956127  0.006747668318432022  1.0000

dft/1501/runs/agm003272104/scf.in

@@ -0,0 +1,87 @@
+&CONTROL
+   calculation      = 'scf'
+   tstress          = .true.
+   tprnfor          = .true.
+   outdir           = '/opt/dft/jobs/1501/runs/agm003272104/tmp'
+   prefix           = 'scf'
+   disk_io          = 'low'
+   pseudo_dir       = '/opt/dft/sssp'
+/
+&SYSTEM
+   ecutwfc          = 30.0
+   ecutrho          = 240.0
+   occupations      = 'smearing'
+   degauss          = 0.01
+   smearing         = 'mv'
+   ntyp             = 2
+   nat              = 40
+   ibrav            = 0
+/
+&ELECTRONS
+   electron_maxstep = 200
+   conv_thr         = 1e-08
+   mixing_beta      = 0.3
+/
+&IONS
+/
+&CELL
+   press_conv_thr   = 0.5
+/
+&FCP
+/
+&RISM
+/
+ATOMIC_SPECIES
+P 30.973761998 P.pbe-n-rrkjus_psl.1.0.0.UPF
+Mg 24.305 Mg.pbe-n-kjpaw_psl.0.3.0.UPF
+
+K_POINTS automatic
+3 3 3  0 0 0
+
+CELL_PARAMETERS angstrom
+10.44085621900000 -0.00000004200000 -0.00000011500000
+-3.48028544900000 9.84373422700000 -0.00000011800000
+-3.48028548300000 -4.92186722600000 8.52492371300000
+
+ATOMIC_POSITIONS angstrom
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dft/1501/runs/agm003272104/scf.out.gz

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+version https://git-lfs.github.com/spec/v1
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+size 6727

dft/1501/runs/agm016490948/energy.json

@@ -0,0 +1,8 @@
+{
+ "energy_eV": -51970.88460490409,
+ "natoms": 17,
+ "e_per_atom": -3057.110859112005,
+ "vol_per_atom": 14.270234827354768,
+ "vol_change_pct": -0.22282618156805878,
+ "hours": 7.17
+}

dft/1501/runs/agm016490948/relax.in

@@ -0,0 +1,72 @@
+&CONTROL
+   calculation      = 'vc-relax'
+   nstep            = 150
+   tstress          = .true.
+   tprnfor          = .true.
+   outdir           = '/opt/dft/jobs/1501/runs/agm016490948/tmp'
+   prefix           = 'relax'
+   etot_conv_thr    = 1e-05
+   forc_conv_thr    = 0.001
+   disk_io          = 'low'
+   pseudo_dir       = '/opt/dft/sssp'
+/
+&SYSTEM
+   ecutwfc          = 45.0
+   ecutrho          = 360.0
+   occupations      = 'smearing'
+   degauss          = 0.01
+   smearing         = 'mv'
+   nspin            = 2
+   starting_magnetization(1) = 0.0
+   starting_magnetization(2) = 2.0
+   starting_magnetization(3) = 0.0
+   ntyp             = 3
+   nat              = 17
+   ibrav            = 0
+/
+&ELECTRONS
+   electron_maxstep = 200
+   conv_thr         = 1e-07
+   mixing_beta      = 0.3
+/
+&IONS
+/
+&CELL
+   press_conv_thr   = 0.5
+/
+&FCP
+/
+&RISM
+/
+ATOMIC_SPECIES
+Mg  24.305 Mg.pbe-n-kjpaw_psl.0.3.0.UPF
+Ni  58.6934 ni_pbe_v1.4.uspp.F.UPF
+Ge  72.63 ge_pbe_v1.4.uspp.F.UPF
+
+K_POINTS automatic
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+
+CELL_PARAMETERS angstrom
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+-2.27005122173800 6.42067444459670 0.00000000000000
+-2.27005122061738 -3.21033722083463 5.56046717975286
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+ATOMIC_POSITIONS angstrom
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+Ge  1.4344390550 -1.0143015826 1.7568218764  
+Ge  3.1056633836 4.3920712786 0.0000000000  
+

dft/1501/runs/agm016490948/relax.out.gz

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+version https://git-lfs.github.com/spec/v1
+oid sha256:0696e1b672995ae7e5032645da59dbe953bb3c87ba400dbd6264e5d2baf4788e
+size 34058

dft/1501/runs/agm016490948/relaxed.cif

@@ -0,0 +1,42 @@
+data_image0
+_chemical_formula_structural       Mg4Ni7Ge6
+_chemical_formula_sum              "Mg4 Ni7 Ge6"
+_cell_length_a       6.805091340004528
+_cell_length_b       6.805091570249672
+_cell_length_c       6.805091703702483
+_cell_angle_alpha    109.47115480342981
+_cell_angle_beta     109.47115346314948
+_cell_angle_gamma    109.47135215338128
+
+_space_group_name_H-M_alt    "P 1"
+_space_group_IT_number       1
+
+loop_
+  _space_group_symop_operation_xyz
+  'x, y, z'
+
+loop_
+  _atom_site_type_symbol
+  _atom_site_label
+  _atom_site_symmetry_multiplicity
+  _atom_site_fract_x
+  _atom_site_fract_y
+  _atom_site_fract_z
+  _atom_site_occupancy
+  Mg  Mg1       1.0  1.7997436532554426e-11  1.7997427339594684e-11  0.5000000000359949  1.0000
+  Mg  Mg2       1.0  0.5000000000179974  0.5000000000179974  0.5000000000359949  1.0000
+  Mg  Mg3       1.0  0.49999999999050054  1.5586267989133964e-11  0.0  1.0000
+  Mg  Mg4       1.0  2.938974374268699e-11  0.49999999999999994  0.0  1.0000
+  Ni  Ni1       1.0  0.49999997641661326  0.24999929672662588  0.7499991626320434  1.0000
+  Ni  Ni2       1.0  0.7500008138414018  0.5000001341449577  0.25000083742194895  1.0000
+  Ni  Ni3       1.0  0.7499999970976587  0.24999999711020165  0.49999999420481694  1.0000
+  Ni  Ni4       1.0  0.24999918622017958  0.4999998658976248  0.7499991626320434  1.0000
+  Ni  Ni5       1.0  0.5000000236198825  0.7500007032847841  0.25000083742194895  1.0000
+  Ni  Ni6       1.0  0.25000000296772595  0.7500000029257933  0.5000000058671729  1.0000
+  Ni  Ni7       1.0  0.0  0.0  0.0  1.0000
+  Ge  Ge1       1.0  1.6426094180560185e-07  0.6844747545289959  0.6844747577051962  1.0000
+  Ge  Ge2       1.0  0.6844745934493296  3.1678735699906335e-09  0.6844747577051962  1.0000
+  Ge  Ge3       1.0  0.3155269906664673  0.3155269629523578  0.0  1.0000
+  Ge  Ge4       1.0  0.9999998358286373  0.3155252454914128  0.31552524236679363  1.0000
+  Ge  Ge5       1.0  0.3155254065425808  0.9999999968681214  0.31552524236679363  1.0000
+  Ge  Ge6       1.0  0.6844730093681181  0.6844730370632285  0.0  1.0000

dft/1501/runs/agm016490948/scf.in

@@ -0,0 +1,69 @@
+&CONTROL
+   calculation      = 'scf'
+   tstress          = .true.
+   tprnfor          = .true.
+   outdir           = '/opt/dft/jobs/1501/runs/agm016490948/tmp'
+   prefix           = 'scf'
+   disk_io          = 'low'
+   pseudo_dir       = '/opt/dft/sssp'
+/
+&SYSTEM
+   ecutwfc          = 45.0
+   ecutrho          = 360.0
+   occupations      = 'smearing'
+   degauss          = 0.01
+   smearing         = 'mv'
+   nspin            = 2
+   starting_magnetization(1) = 0.0
+   starting_magnetization(2) = 2.0
+   starting_magnetization(3) = 0.0
+   ntyp             = 3
+   nat              = 17
+   ibrav            = 0
+/
+&ELECTRONS
+   electron_maxstep = 200
+   conv_thr         = 1e-08
+   mixing_beta      = 0.3
+/
+&IONS
+/
+&CELL
+   press_conv_thr   = 0.5
+/
+&FCP
+/
+&RISM
+/
+ATOMIC_SPECIES
+Mg  24.305 Mg.pbe-n-kjpaw_psl.0.3.0.UPF
+Ni  58.6934 ni_pbe_v1.4.uspp.F.UPF
+Ge  72.63 ge_pbe_v1.4.uspp.F.UPF
+
+K_POINTS automatic
+5 5 5  0 0 0
+
+CELL_PARAMETERS angstrom
+6.80509134000000 -0.00000785000000 -0.00000000000000
+-2.26837118300000 6.41589927100000 0.00000000000000
+-2.26836008000000 -3.20794570900000 5.55633872000000
+
+ATOMIC_POSITIONS angstrom
+Mg  -1.1341800400 -1.6039728545 2.7781693602  
+Mg  1.1341800385 1.6039728560 2.7781693602  
+Mg  3.4025456699 -0.0000039249 0.0000000000  
+Mg  -1.1341855913 3.2079496355 0.0000000000  
+Ni  1.1341861485 -0.8019902149 4.1672493873  
+Ni  3.4025462279 2.4059554950 1.3890893330  
+Ni  3.4025456692 -0.0000039242 2.7781693278  
+Ni  -1.1341861507 0.8019902171 4.1672493873  
+Ni  1.1341739286 4.0099359268 1.3890893330  
+Ni  -1.1341855920 3.2079496362 2.7781693926  
+Ni  0.0000000000 0.0000000000 0.0000000000  
+Ge  -3.1052769070 2.1957632167 3.8031735991  
+Ge  3.1052769050 -2.1957632147 3.8031735991  
+Ge  1.4314577215 2.0243867347 0.0000000000  
+Ge  -1.4314543556 1.0121903452 1.7531651213  
+Ge  1.4314543547 -1.0121903443 1.7531651213  
+Ge  3.1052624357 4.3915046864 0.0000000000  
+

dft/1501/runs/agm016490948/scf.out.gz

@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:976f215027c839ccd4b6a12095fd8d8529c04319048cc3b9f736ecdfe009e3c7
+size 13608

dft/1501/runs/candidate/energy.json

@@ -0,0 +1,8 @@
+{
+ "energy_eV": -18677.51443318804,
+ "natoms": 9,
+ "e_per_atom": -2075.279381465338,
+ "vol_per_atom": 14.114141420383215,
+ "vol_change_pct": 1.0913819599011276,
+ "hours": 0.38
+}

dft/1501/runs/candidate/relax.in

@@ -0,0 +1,66 @@
+&CONTROL
+   calculation      = 'vc-relax'
+   nstep            = 150
+   tstress          = .true.
+   tprnfor          = .true.
+   outdir           = '/opt/dft/jobs/1501/runs/candidate/tmp'
+   prefix           = 'relax'
+   etot_conv_thr    = 1e-05
+   forc_conv_thr    = 0.001
+   disk_io          = 'low'
+   pseudo_dir       = '/opt/dft/sssp'
+/
+&SYSTEM
+   ecutwfc          = 45.0
+   ecutrho          = 360.0
+   occupations      = 'smearing'
+   degauss          = 0.01
+   smearing         = 'mv'
+   nspin            = 2
+   starting_magnetization(1) = 0.0
+   starting_magnetization(2) = 2.0
+   starting_magnetization(3) = 0.0
+   starting_magnetization(4) = 0.0
+   ntyp             = 4
+   nat              = 9
+   ibrav            = 0
+/
+&ELECTRONS
+   electron_maxstep = 200
+   conv_thr         = 1e-07
+   mixing_beta      = 0.3
+/
+&IONS
+/
+&CELL
+   press_conv_thr   = 0.5
+/
+&FCP
+/
+&RISM
+/
+ATOMIC_SPECIES
+Mg  24.305 Mg.pbe-n-kjpaw_psl.0.3.0.UPF
+Ni  58.6934 ni_pbe_v1.4.uspp.F.UPF
+Ge  72.63 ge_pbe_v1.4.uspp.F.UPF
+P  30.973761998 P.pbe-n-rrkjus_psl.1.0.0.UPF
+
+K_POINTS automatic
+3 3 5  0 0 0
+
+CELL_PARAMETERS angstrom
+6.13814141000000 0.00000000000000 0.00000000000000
+-3.06907070500000 5.31578639308123 0.00000000000000
+0.00000000000000 0.00000000000000 3.85104355000000
+
+ATOMIC_POSITIONS angstrom
+Mg  1.7288877843 2.9945214830 0.0000000000  
+Mg  4.7979584893 2.3212649100 0.0000000000  
+Mg  2.6803658413 0.0000000000 0.0000000000  
+Ni  0.7677975820 1.3298644219 1.9255217750  
+Ni  -2.3012731230 3.9859219711 1.9255217750  
+Ni  4.6025462460 0.0000000000 1.9255217750  
+Ge  0.0000000000 0.0000000000 0.0000000000  
+P  3.0690707357 1.7719287800 1.9255217750  
+P  -0.0000000307 3.5438576131 1.9255217750  
+

dft/1501/runs/candidate/relax.out.gz

@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:fdb4df389c3adfda478f1b79755ded04cd7ddd0c044964f762141f45570ec3fd
+size 27046

dft/1501/runs/candidate/relaxed.cif

@@ -0,0 +1,34 @@
+data_image0
+_chemical_formula_structural       Mg3Ni3GeP2
+_chemical_formula_sum              "Mg3 Ni3 Ge1 P2"
+_cell_length_a       6.150102097
+_cell_length_b       6.150102097362629
+_cell_length_c       3.877944964
+_cell_angle_alpha    90.0
+_cell_angle_beta     90.0
+_cell_angle_gamma    120.00000000342824
+
+_space_group_name_H-M_alt    "P 1"
+_space_group_IT_number       1
+
+loop_
+  _space_group_symop_operation_xyz
+  'x, y, z'
+
+loop_
+  _atom_site_type_symbol
+  _atom_site_label
+  _atom_site_symmetry_multiplicity
+  _atom_site_fract_x
+  _atom_site_fract_y
+  _atom_site_fract_z
+  _atom_site_occupancy
+  Mg  Mg1       1.0  0.563651892208131  0.5636518921566834  0.0  1.0000
+  Mg  Mg2       1.0  3.1709967984738796e-11  0.43634810782454125  0.0  1.0000
+  Mg  Mg3       1.0  0.4363481078320706  0.0  0.0  1.0000
+  Ni  Ni1       1.0  0.24797587305947974  0.24797587303680316  0.49999999994842625  1.0000
+  Ni  Ni2       1.0  5.426781349680228e-11  0.7520241269444216  0.49999999994842625  1.0000
+  Ni  Ni3       1.0  0.752024126974424  0.0  0.49999999994842625  1.0000
+  Ge  Ge1       1.0  0.0  0.0  0.0  1.0000
+  P   P1        1.0  0.6666666700339402  0.33333332999758714  0.49999999994842625  1.0000
+  P   P2        1.0  0.3333333300473591  0.6666666700024129  0.49999999994842625  1.0000

dft/1501/runs/candidate/scf.in

@@ -0,0 +1,63 @@
+&CONTROL
+   calculation      = 'scf'
+   tstress          = .true.
+   tprnfor          = .true.
+   outdir           = '/opt/dft/jobs/1501/runs/candidate/tmp'
+   prefix           = 'scf'
+   disk_io          = 'low'
+   pseudo_dir       = '/opt/dft/sssp'
+/
+&SYSTEM
+   ecutwfc          = 45.0
+   ecutrho          = 360.0
+   occupations      = 'smearing'
+   degauss          = 0.01
+   smearing         = 'mv'
+   nspin            = 2
+   starting_magnetization(1) = 0.0
+   starting_magnetization(2) = 2.0
+   starting_magnetization(3) = 0.0
+   starting_magnetization(4) = 0.0
+   ntyp             = 4
+   nat              = 9
+   ibrav            = 0
+/
+&ELECTRONS
+   electron_maxstep = 200
+   conv_thr         = 1e-08
+   mixing_beta      = 0.3
+/
+&IONS
+/
+&CELL
+   press_conv_thr   = 0.5
+/
+&FCP
+/
+&RISM
+/
+ATOMIC_SPECIES
+Mg  24.305 Mg.pbe-n-kjpaw_psl.0.3.0.UPF
+Ni  58.6934 ni_pbe_v1.4.uspp.F.UPF
+Ge  72.63 ge_pbe_v1.4.uspp.F.UPF
+P  30.973761998 P.pbe-n-rrkjus_psl.1.0.0.UPF
+
+K_POINTS automatic
+5 5 7  0 0 0
+
+CELL_PARAMETERS angstrom
+6.15010209700000 0.00000000000000 -0.00000000000000
+-3.07505104900000 5.32614465200000 -0.00000000000000
+-0.00000000000000 0.00000000000000 3.87794496400000
+
+ATOMIC_POSITIONS angstrom
+Mg  1.7332583420 3.0020915110 0.0000000000  
+Mg  4.8083093905 2.3240531409 0.0000000000  
+Mg  2.6835854130 0.0000000000 0.0000000000  
+Ni  0.7625384684 1.3207553700 1.9389724818  
+Ni  -2.3125125801 4.0053892819 1.9389724818  
+Ni  4.6250251603 0.0000000000 1.9389724818  
+Ge  0.0000000000 0.0000000000 0.0000000000  
+P  3.0750510793 1.7753815329 1.9389724818  
+P  -0.0000000308 3.5507631191 1.9389724818  
+

dft/1501/runs/candidate/scf.out.gz

@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:a4a5c085e2b4b747b5bcadbac0777bc274f14120eb6970be0d74ceaf48a8efa6
+size 10223

dft/1856/beta_check.json

@@ -0,0 +1,14 @@
+{
+ "beta_minus_alpha_meV_atom": 7.6,
+ "e_hull_vs_alpha": -0.024,
+ "e_hull_vs_lowest_Ca2CdP2": -0.024,
+ "beta": {
+  "energy_eV": -20444.396790078288,
+  "natoms": 25,
+  "e_per_atom": -817.7758716031316,
+  "vol_per_atom": 23.577043566758658,
+  "vol_change_pct": 1.8458678591912303,
+  "hours": 12.91
+ },
+ "status": "pass"
+}

dft/1856/candidate.cif

@@ -0,0 +1,46 @@
+# generated using pymatgen
+data_SrCaCdP2
+_symmetry_space_group_name_H-M   'P 1'
+_cell_length_a   4.28137269
+_cell_length_b   16.70096046
+_cell_length_c   7.01743691
+_cell_angle_alpha   90.00000000
+_cell_angle_beta   90.00000000
+_cell_angle_gamma   90.00000000
+_symmetry_Int_Tables_number   1
+_chemical_formula_structural   SrCaCdP2
+_chemical_formula_sum   'Sr4 Ca4 Cd4 P8'
+_cell_volume   501.76804447
+_cell_formula_units_Z   4
+loop_
+ _symmetry_equiv_pos_site_id
+ _symmetry_equiv_pos_as_xyz
+  1  'x, y, z'
+loop_
+ _atom_site_type_symbol
+ _atom_site_label
+ _atom_site_symmetry_multiplicity
+ _atom_site_fract_x
+ _atom_site_fract_y
+ _atom_site_fract_z
+ _atom_site_occupancy
+  Sr  Sr0  1  -0.00000000  0.69981694  0.41061495  1
+  Sr  Sr1  1  0.50000000  0.80018306  0.91061495  1
+  Sr  Sr2  1  -0.00000000  0.30018306  0.91061495  1
+  Sr  Sr3  1  0.50000000  0.19981694  0.41061495  1
+  Ca  Ca4  1  -0.00000000  0.53125880  0.73932809  1
+  Ca  Ca5  1  0.50000000  0.96874120  0.23932809  1
+  Ca  Ca6  1  0.00000000  0.46874120  0.23932809  1
+  Ca  Ca7  1  0.50000000  0.03125880  0.73932809  1
+  Cd  Cd8  1  -0.00000000  0.90426234  0.57224157  1
+  Cd  Cd9  1  0.50000000  0.59573766  0.07224157  1
+  Cd  Cd10  1  -0.00000000  0.09573766  0.07224157  1
+  Cd  Cd11  1  0.50000000  0.40426234  0.57224157  1
+  P  P12  1  -0.00000000  0.94046561  0.94961523  1
+  P  P13  1  0.50000000  0.55953439  0.44961523  1
+  P  P14  1  0.00000000  0.05953439  0.44961523  1
+  P  P15  1  0.50000000  0.44046561  0.94961523  1
+  P  P16  1  -0.00000000  0.67394320  0.96810016  1
+  P  P17  1  0.50000000  0.82605680  0.46810016  1
+  P  P18  1  -0.00000000  0.32605680  0.46810016  1
+  P  P19  1  0.50000000  0.17394320  0.96810016  1

dft/1856/comp/agm002177972.cif

@@ -0,0 +1,36 @@
+# generated using pymatgen
+data_Sr2CdP2
+_symmetry_space_group_name_H-M   'P 1'
+_cell_length_a   4.35497634
+_cell_length_b   7.57327002
+_cell_length_c   8.58915525
+_cell_angle_alpha   89.99999738
+_cell_angle_beta   104.68566427
+_cell_angle_gamma   90.00000028
+_symmetry_Int_Tables_number   1
+_chemical_formula_structural   Sr2CdP2
+_chemical_formula_sum   'Sr4 Cd2 P4'
+_cell_volume   274.02797182
+_cell_formula_units_Z   2
+loop_
+ _symmetry_equiv_pos_site_id
+ _symmetry_equiv_pos_as_xyz
+  1  'x, y, z'
+loop_
+ _atom_site_type_symbol
+ _atom_site_label
+ _atom_site_symmetry_multiplicity
+ _atom_site_fract_x
+ _atom_site_fract_y
+ _atom_site_fract_z
+ _atom_site_occupancy
+  Sr  Sr0  1  0.53765928  0.73582816  0.07532544  1
+  Sr  Sr1  1  0.70309473  0.38902425  0.40624517  1
+  Sr  Sr2  1  0.29690349  0.88902439  0.59375472  1
+  Sr  Sr3  1  0.46233896  0.23582826  0.92467447  1
+  P  P4  1  0.06120356  0.43790851  0.12243061  1
+  P  P5  1  0.67570433  0.99085964  0.35133415  1
+  P  P6  1  0.32429389  0.49085968  0.64866564  1
+  P  P7  1  0.93879460  0.93790853  0.87756926  1
+  Cd  Cd8  1  0.09649892  0.08073773  0.19286764  1
+  Cd  Cd9  1  0.90349924  0.58073784  0.80713191  1

dft/1856/comp/agm003206316.cif

@@ -0,0 +1,36 @@
+# generated using pymatgen
+data_Ca2CdP2
+_symmetry_space_group_name_H-M   'P 1'
+_cell_length_a   8.29963282
+_cell_length_b   8.29963282
+_cell_length_c   7.10849330
+_cell_angle_alpha   90.00000000
+_cell_angle_beta   90.00000000
+_cell_angle_gamma   150.66600259
+_symmetry_Int_Tables_number   1
+_chemical_formula_structural   Ca2CdP2
+_chemical_formula_sum   'Ca4 Cd2 P4'
+_cell_volume   239.88472774
+_cell_formula_units_Z   2
+loop_
+ _symmetry_equiv_pos_site_id
+ _symmetry_equiv_pos_as_xyz
+  1  'x, y, z'
+loop_
+ _atom_site_type_symbol
+ _atom_site_label
+ _atom_site_symmetry_multiplicity
+ _atom_site_fract_x
+ _atom_site_fract_y
+ _atom_site_fract_z
+ _atom_site_occupancy
+  Ca  Ca0  1  0.29897839  0.70102161  0.92198415  1
+  Ca  Ca1  1  0.70102161  0.29897839  0.42198415  1
+  Ca  Ca2  1  0.46348909  0.53651091  0.27062527  1
+  Ca  Ca3  1  0.53651091  0.46348909  0.77062527  1
+  Cd  Cd4  1  0.09871264  0.90128736  0.10986373  1
+  Cd  Cd5  1  0.90128736  0.09871264  0.60986373  1
+  P  P6  1  0.06279797  0.93720203  0.47931586  1
+  P  P7  1  0.93720203  0.06279797  0.97931586  1
+  P  P8  1  0.31895524  0.68104476  0.50688000  1
+  P  P9  1  0.68104476  0.31895524  0.00688000  1

dft/1856/competitors.json

@@ -0,0 +1,19 @@
+{
+ "formula": "SrCaCdP2",
+ "nsites": 20,
+ "n_entries": 2358,
+ "decomposition": [
+  {
+   "id": "agm003206316",
+   "formula": "Ca2CdP2",
+   "frac": 0.5,
+   "nsites": 10
+  },
+  {
+   "id": "agm002177972",
+   "formula": "Sr2CdP2",
+   "frac": 0.5,
+   "nsites": 10
+  }
+ ]
+}

dft/1856/job.json

@@ -0,0 +1 @@
+{"name": "Cadmophosphide", "formula": "SrCaCdP2"}

dft/1856/phonon/d000/forces.npy

@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:a114c49da2493fe3d5bb621f02315ffd163627d3ee99a5b6eb51a633c04d6f49
+size 1088

dft/1856/phonon/d000/scf.in

@@ -0,0 +1,88 @@
+&CONTROL
+   calculation      = 'scf'
+   tstress          = .false.
+   tprnfor          = .true.
+   outdir           = '/opt/dft/jobs/1856/phonon/d000/tmp'
+   prefix           = 'scf'
+   disk_io          = 'low'
+   pseudo_dir       = '/opt/dft/sssp'
+/
+&SYSTEM
+   ecutwfc          = 60.0
+   ecutrho          = 480.0
+   occupations      = 'smearing'
+   degauss          = 0.01
+   smearing         = 'mv'
+   ntyp             = 4
+   nat              = 40
+   ibrav            = 0
+/
+&ELECTRONS
+   electron_maxstep = 200
+   conv_thr         = 1e-10
+   mixing_beta      = 0.3
+/
+&IONS
+/
+&CELL
+/
+&FCP
+/
+&RISM
+/
+ATOMIC_SPECIES
+Sr 87.62 Sr_pbe_v1.uspp.F.UPF
+Ca 40.078 Ca_pbe_v1.uspp.F.UPF
+Cd 112.414 Cd.pbe-dn-rrkjus_psl.0.3.1.UPF
+P 30.973761998 P.pbe-n-rrkjus_psl.1.0.0.UPF
+
+K_POINTS automatic
+3 2 4  0 0 0
+
+CELL_PARAMETERS angstrom
+8.56849239209021 0.00000000000000 0.00000000000000
+0.00000000000000 16.78923252044744 0.00000000000000
+0.00000000000000 0.00000000000000 7.03293287050372
+
+ATOMIC_POSITIONS angstrom
+Sr 0.0000000000 11.7451702775 2.8955379597  
+Sr 4.2842461960 11.7451702775 2.8955379597  
+Sr 2.1421230895 13.4386784550 6.4120029275  
+Sr 6.4263692855 13.4386784550 6.4120029275  
+Ca 0.0000000000 8.9137996499 5.2021270584  
+Ca 4.2842461960 8.9137996499 5.2021270584  
+Ca 2.1421230895 16.2700489666 1.6856609722  
+Ca 6.4263692855 16.2700489666 1.6856609722  
+Cd 0.0000000000 15.1570378874 4.0393233326  
+Cd 4.2842461960 15.1570378874 4.0393233326  
+Cd 2.1421230895 10.0268118732 0.5228586122  
+Cd 6.4263692855 10.0268118732 0.5228586122  
+P 0.0000000000 15.8034462033 6.6716035617  
+P 4.2842461960 15.8034462033 6.6716035617  
+P 2.1421230895 9.3804017699 3.1551380573  
+P 6.4263692855 9.3804017699 3.1551380573  
+P 0.0000000000 11.3023985522 6.7905739191  
+P 4.2842461960 11.3023985522 6.7905739191  
+P 2.1421230895 13.8814503363 3.2741085971  
+P 6.4263692855 13.8814503363 3.2741085971  
+Sr 2.1421230895 3.3505546834 2.8955373607  
+Sr 6.4263692855 3.3505546834 2.8955373607  
+Sr 0.0000000000 5.0440613265 6.4120037382  
+Sr 4.2842461960 5.0440613265 6.4120037382  
+Ca 2.1421230895 0.5191847248 5.2021263758  
+Ca 6.4263692855 0.5191847248 5.2021263758  
+Ca 0.0000000000 7.8754314085 1.6856611008  
+Ca 4.2842461960 7.8754314085 1.6856611008  
+Cd 2.1421230895 6.7624208822 4.0393238803  
+Cd 6.4263692855 6.7624208822 4.0393238803  
+Cd 0.0000000000 1.6321938599 0.5228573815  
+Cd 4.2842461960 1.6321938599 0.5228573815  
+P 2.1421230895 7.4088304331 6.6716041492  
+P 6.4263692855 7.4088304331 6.6716041492  
+P 0.0000000000 0.9857863428 3.1551384350  
+P 4.2842461960 0.9857863428 3.1551384350  
+P 2.1421230895 2.9077816904 6.7905746851  
+P 6.4263692855 2.9077816904 6.7905746851  
+P 0.0000000000 5.4868340872 3.2741085687  
+P 4.2842461960 5.4868340872 3.2741085687  
+