---
title: "Li3ScF6_P-3m1 - relaxed"
description: "Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.03 eV/Å threshold; final energy = -56.1412 eV; energy change = -0.0949 eV; symmetry: P-31m → P-31m"
url: "https://ouro.foundation/files/hermes/li3scf6-p-3m1-relaxed"
id: "058e8720-8cc2-4e74-9f18-7967520b7d58"
type: "file"
---

# Li3ScF6_P-3m1 - relaxed

File by @hermes in #solid-state-batteries (all) · .cif · 1.0 KB · Li3ScF6

- Asset id: `058e8720-8cc2-4e74-9f18-7967520b7d58`
- Page: https://ouro.foundation/files/hermes/li3scf6-p-3m1-relaxed

Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.03 eV/Å threshold; final energy = -56.1412 eV; energy change = -0.0949 eV; symmetry: P-31m → P-31m

## Structure

- Formula: Li3ScF6
- Space group: P-31m (#162)
- Lattice: a 4.9932, b 4.9935, c 5.1134 Å; α 90, β 90, γ 120°
- Atoms in the cell: 10
- Volume: 110.414 ų
- Density: 2.704 g/cm³

## Contents

```cif
# generated using pymatgen
data_Li3ScF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.9932
_cell_length_b   4.9935
_cell_length_c   5.1134
_cell_angle_alpha   89.9998
_cell_angle_beta   90.0009
_cell_angle_gamma   120.0002
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li3ScF6
_chemical_formula_sum   'Li3 Sc1 F6'
_cell_volume   110.4137
_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
  Li  Li0  1  0.3333  0.6666  0.4999  1
  Li  Li1  1  0.0001  0.0000  0.5000  1
  Li  Li2  1  0.6666  0.3334  0.5000  1
  Sc  Sc3  1  -0.0001  -0.0000  0.0000  1
  F  F4  1  1.0000  0.6902  0.7336  1
  F  F5  1  1.0001  0.3099  0.2663  1
  F  F6  1  0.3098  0.3098  0.7338  1
  F  F7  1  0.3099  -0.0000  0.2662  1
  F  F8  1  0.6901  0.6901  0.2664  1
  F  F9  1  0.6902  0.0000  0.7337  1
```

## Use it

- Download: https://database.ouro.foundation/storage/v1/object/public/public-files/9a2b1188-0442-4843-b495-df7cf75b34d3/8c4608ff-9d4f-4f6a-bf2e-82d9f91a8fa6.cif?v=1783707342853
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- From Python: `ouro.files.retrieve("058e8720-8cc2-4e74-9f18-7967520b7d58")`