agent_data.zip
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agent_data
OptiMat Alloys Demo.mp4
39.0 MB
agent_database
database.db
39.0 MB
agent_evaluation
README.md
3.9 kB
ambiguity
P01
CuAg_search.png
73.5 kB
CuAg_search1.png
78.4 kB
P02
CuAg_search3.png
85.5 kB
CuAg_search4.png
60.7 kB
P03
CuAg_search5.png
71.3 kB
CuAg_search6.png
65.3 kB
CuAg_search7.png
75.4 kB
P04
CuAg_search10.png
87.1 kB
CuAg_search8.png
74.8 kB
CuAg_search9.png
91.9 kB
P05
CuAg_search11.png
20.5 kB
P06
CuAg_search12.png
42.0 kB
CuAg_search13.png
74.6 kB
P07
CuAg_search14.png
65.7 kB
CuAg_search15.png
58.7 kB
P08
CuAg_search16.png
55.5 kB
CuAg_search17.png
52.3 kB
CuAg_search18.png
119.2 kB
P09
CuAg_search19.png
54.3 kB
CuAg_search20.png
107.4 kB
CuAg_search21.png
49.5 kB
P10
CuAg_search23.png
53.2 kB
CuAg_search24.png
74.5 kB
CuAg_search25.png
56.5 kB
CuAg_search26.png
110.5 kB
CuAg_search27.png
47.4 kB
P11
CuAg_search22.png
36.6 kB
failure_test
P01
01_prompt.png
27.5 kB
02_response.png
95.4 kB
P02
Screenshot 2026-08-06 004125.png
93.6 kB
Screenshot 2026-08-06 004216.png
47.7 kB
P03
Screenshot 2026-08-06 004353.png
73.6 kB
Screenshot 2026-08-06 004415.png
94.6 kB
Screenshot 2026-08-06 004433.png
52.7 kB
P04
Screenshot 2026-08-06 004740.png
74.8 kB
Screenshot 2026-08-06 004807.png
87.6 kB
Screenshot 2026-08-06 004830.png
51.3 kB
Screenshot 2026-08-06 005102.png
75.2 kB
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69.9 kB
P05
Screenshot 2026-08-06 005235.png
89.8 kB
Screenshot 2026-08-06 005302.png
49.3 kB
Screenshot 2026-08-06 005728.png
74.9 kB
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76.9 kB
P06
Screenshot 2026-08-06 010603.png
101.6 kB
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49.0 kB
Screenshot 2026-08-06 010737.png
80.7 kB
Screenshot 2026-08-06 010800.png
77.0 kB
body_text.txt
4.9 kB
P07
Screenshot 2026-08-06 010050.png
86.9 kB
Screenshot 2026-08-06 010129.png
57.0 kB
Screenshot 2026-08-06 010409.png
85.0 kB
Screenshot 2026-08-06 010438.png
74.8 kB
P08
01_prompt.png
23.0 kB
02_response.png
113.1 kB
body_text.txt
4.6 kB
P09
01_prompt.png
29.7 kB
02_response.png
117.4 kB
03_tool_cards.png
117.4 kB
04_outage_detected.png
22.9 kB
05_outage_retry.png
57.7 kB
body_text.txt
4.8 kB
P10
01_prompt.png
43.3 kB
02_response.png
84.1 kB
03_tool_cards.png
84.1 kB
P11
01_prompt.png
23.0 kB
02_response.png
80.4 kB
P12
01_prompt.png
22.9 kB
02_response.png
112.9 kB
P13
P13_2026-07-16 102058.png
65.3 kB
P13_2026-07-16 102124.png
95.4 kB
P13_2026-07-16 102153.png
78.5 kB
P13_2026-07-16 102236.png
52.7 kB
P14
P14_2026-07-16 103049.png
70.7 kB
P14_2026-07-16 103123.png
77.1 kB
P14_2026-07-16 103156.png
93.1 kB
P14_2026-07-16 103223.png
66.5 kB
P14_2026-07-16 103258.png
81.6 kB
P15
P15_2026-07-16 120009.png
83.5 kB
P15_2026-07-16 120037.png
58.2 kB
P16
01_prompt.png
27.9 kB
02_response.png
87.5 kB
body_text.txt
3.3 kB
P17
01_prompt.png
32.3 kB
02_response.png
72.0 kB
final_response_stable.png
85.2 kB
P18
01_prompt.png
45.1 kB
final_response_stable.png
82.1 kB
P19
Screenshot 2026-08-06 012226.png
70.9 kB
Screenshot 2026-08-06 013003.png
81.3 kB
Screenshot 2026-08-06 013017.png
50.4 kB
Screenshot 2026-08-06 013034.png
54.1 kB
P20
Screenshot 2026-08-06 013114.png
71.3 kB
Screenshot 2026-08-06 013136.png
49.5 kB
Screenshot 2026-08-06 013403.png
81.3 kB
Screenshot 2026-08-06 013420.png
81.7 kB
parity
CuAg_elastic_modulus.png
75.3 kB
CuAg_elastic_modulus1.png
55.1 kB
CuAg_elastic_modulus2.png
79.3 kB
CuAg_elastic_modulus3.png
27.5 kB
CuAg_finiteT.png
89.1 kB
CuAg_finiteT1.png
75.8 kB
CuAg_finiteT2.png
60.5 kB
reproducibility
P01
CoNiFeNi_generate_structure_run1.png
101.8 kB
CoNiFeNi_generate_structure_run1_1.png
69.8 kB
CoNiFeNi_generate_structure_run1_2.png
71.7 kB
P02
CoNiFeNi_generate_structure_run2.png
100.3 kB
CoNiFeNi_generate_structure_run2_1.png
79.1 kB
CoNiFeNi_generate_structure_run2_2.png
51.4 kB
P03
CoNiFeNi_generate_structure_run3.png
101.1 kB
CoNiFeNi_generate_structure_run3_1.png
66.6 kB
CoNiFeNi_generate_structure_run3_2.png
41.1 kB
P04
CoNiFeNi_generate_structure_run4.png
101.1 kB
CoNiFeNi_generate_structure_run4_1.png
61.8 kB
CoNiFeNi_generate_structure_run4_2.png
108.5 kB
P05
CoNiFeNi_generate_structure_run5.png
101.5 kB
CoNiFeNi_generate_structure_run5_1.png
98.6 kB
effective_pair_interactions
mueller2025
data.json
2.9 MB
relax.py
9.3 kB
results-mace-omat.jsonl
452.4 kB
results-nequip-oam-xl.jsonl
446.1 kB
results-orb.jsonl
465.5 kB
plot_step3_V_1NN_vs_muller_sro.py
5.6 kB
plot_step3_fit_parity.py
5.4 kB
sro_consistency_check.json
8.4 kB
sro_consistency_check.py
4.6 kB
step3_muller_umlip_relaxed_V_1NN.csv
1.1 kB
step3_muller_umlip_relaxed_V_1NN.json
90.3 kB
step3_muller_vs_umlip_relaxed.py
7.5 kB
step3_muller_vs_umlip_same_configs.py
11.6 kB
llm_backbone_evaluation
FREE_MODEL_EVALUATION.md
44.7 kB
runtime_benchmarks
README_benchmark_notes.md
1.2 kB
bench_forward_pass_cocrfeni.py
5.3 kB
fit_scaling_exponents.py
1.4 kB
forward_pass_cocrfeni_default.csv
2.8 kB
forward_pass_cocrfeni_with_cueq.csv
7.0 kB
vasp_gpu
2x2x2
INCAR
216 Bytes
KPOINTS
78 Bytes
OSZICAR
5.7 kB
OUTCAR
270.9 kB
POSCAR
2.2 kB
POTCAR.spec
87 Bytes
vasp.out
10.4 kB
3x3x3
INCAR
216 Bytes
KPOINTS
78 Bytes
OSZICAR
5.7 kB
OUTCAR
456.3 kB
POSCAR
6.9 kB
POTCAR.spec
87 Bytes
vasp.out
10.4 kB
4x4x4
INCAR
216 Bytes
KPOINTS
78 Bytes
OUTCAR
127.0 kB
POSCAR
15.9 kB
POTCAR.spec
87 Bytes
vasp_timings_from_outcar.py
1.0 kB
vasp_gpu_timings_summary.csv
353 Bytes
thermophysical_benchmarks
dft_references
extract_jv_elemental.py
1.5 kB
jarvis_all20.json
520 Bytes
jv_elemental_elastic.json
17.7 kB
mp_B_9new.json
876 Bytes
mp_bulk_modulus.json
6.6 kB
query_mp_bulk_modulus.py
5.3 kB
elemental_qha
compute_elemental_qha.py
23.0 kB
qha_results_elements.json
63.0 kB
qha_single_entry.py
5.0 kB
intermetallics
bulk_moduli_experiment_dft.csv
2.4 kB
complist_29.csv
570 Bytes
compute_intermetallic_qha.py
11.2 kB
intermetallics_29_mp.extxyz
15.7 kB
mp_alloy_elastic.csv
194.9 kB
qha_results_intermetallics.json
197.4 kB
umlip_benchmarks
li2024_hea_magnetic_singlepoint.csv
168.1 kB
li2024_hea_magnetic_singlepoint.extxyz
5.7 MB
mueller2025_singlepoint.csv
116.9 kB
mueller2025_singlepoint.extxyz
2.5 MB
omat24_rattled_magnetic_singlepoint.csv
2.4 MB
omat24_rattled_magnetic_singlepoint.extxyz
64.5 MB
umlip_weights
README.md
4.0 kB
mace
LICENSE.md
607 Bytes
mace-mpa-0-medium.model
79.5 MB
nequip
NequIP-MP-L-0.1.nequip.zip
78.7 MB
NequIP-OAM-L-0.1.nequip.zip
78.5 MB
NequIP-OAM-XL-0.1.nequip.zip
259.6 MB
orb_v3
LICENSE
11.4 kB
orb-v3-conservative-inf-omat-20250404.ckpt
102.1 MB
orb-v3-direct-20-omat-20250404.ckpt
102.6 MB
vasp_validation
alloys
0109df603cb94adab4e5438c11099481
CONTCAR
8.8 kB
INCAR
723 Bytes
KPOINTS
44 Bytes
OUTCAR
215.7 kB
POSCAR
4.7 kB
POTCAR.spec
42 Bytes
metadata.json
362 Bytes
run.sh
331 Bytes
025173e86e53447e80b4592fefa483d2
CONTCAR
11.6 kB
INCAR
845 Bytes
KPOINTS
44 Bytes
OUTCAR
651.3 kB
POSCAR
6.1 kB
POTCAR.spec
42 Bytes
metadata.json
353 Bytes
run.sh
331 Bytes
1044e32e1be0477795923dddd5975e2c
CONTCAR
5.9 kB
INCAR
872 Bytes
KPOINTS
44 Bytes
OUTCAR
3.0 MB
POSCAR
3.2 kB
POTCAR.spec
42 Bytes
metadata.json
343 Bytes
run.sh
331 Bytes
11c07e04beab4e46a666947bea08cff6
CONTCAR
5.9 kB
INCAR
724 Bytes
KPOINTS
44 Bytes
OUTCAR
229.1 kB
POSCAR
3.2 kB
POTCAR.spec
42 Bytes
metadata.json
361 Bytes
run.sh
331 Bytes
144b529732ce4752956b2aa6bbf74480
CONTCAR
5.9 kB
INCAR
873 Bytes
KPOINTS
44 Bytes
OUTCAR
1.3 MB
POSCAR
3.2 kB
POTCAR.spec
42 Bytes
metadata.json
361 Bytes
run.sh
331 Bytes
1b6ce49e29ac455aae0a4fca02384a33
CONTCAR
4.5 kB
INCAR
724 Bytes
KPOINTS
44 Bytes
OUTCAR
192.5 kB
POSCAR
2.5 kB
POTCAR.spec
42 Bytes
metadata.json
353 Bytes
run.sh
331 Bytes
206a646188604a2b9ed5ac6835840047
CONTCAR
13.0 kB
INCAR
786 Bytes
KPOINTS
44 Bytes
OUTCAR
2.5 MB
POSCAR
6.9 kB
POTCAR.spec
84 Bytes
metadata.json
394 Bytes
run.sh
331 Bytes
23c0da5a4e78455abf4457e2740a0afe
CONTCAR
6.6 kB
INCAR
724 Bytes
KPOINTS
44 Bytes
OUTCAR
203.8 kB
POSCAR
3.6 kB
POTCAR.spec
42 Bytes
metadata.json
360 Bytes
run.sh
331 Bytes
2f4d1918d53842158c58f27c4c6d228c
CONTCAR
4.1 kB
INCAR
763 Bytes
KPOINTS
44 Bytes
OUTCAR
1.3 MB
POSCAR
2.2 kB
POTCAR.spec
42 Bytes
metadata.json
344 Bytes
run.sh
331 Bytes
3c6b215895be46f1a4d8d8baf2dac575
CONTCAR
6.6 kB
INCAR
833 Bytes
KPOINTS
44 Bytes
OUTCAR
728.7 kB
POSCAR
3.6 kB
POTCAR.spec
42 Bytes
metadata.json
361 Bytes
run.sh
331 Bytes
42dd051e6a254c96934dda702b08c76e
CONTCAR
13.0 kB
INCAR
833 Bytes
KPOINTS
44 Bytes
OUTCAR
316.6 kB
POSCAR
6.8 kB
POTCAR.spec
42 Bytes
metadata.json
354 Bytes
run.sh
331 Bytes
573d154740b54c8f8ab81766724a2017
CONTCAR
6.6 kB
INCAR
873 Bytes
KPOINTS
44 Bytes
OUTCAR
1.7 MB
POSCAR
3.6 kB
POTCAR.spec
42 Bytes
metadata.json
360 Bytes
run.sh
331 Bytes
5ff07fba519648f4be3eb711e77746af
CONTCAR
6.6 kB
INCAR
873 Bytes
KPOINTS
44 Bytes
OUTCAR
2.2 MB
POSCAR
3.6 kB
POTCAR.spec
42 Bytes
metadata.json
360 Bytes
run.sh
331 Bytes
66dcaf6be507449e97d2bf5c6cb145e8
CONTCAR
11.6 kB
INCAR
833 Bytes
KPOINTS
44 Bytes
OUTCAR
2.1 MB
POSCAR
6.1 kB
POTCAR.spec
42 Bytes
metadata.json
359 Bytes
run.sh
331 Bytes
7728f340e3164c4f8112a37ac26d5d93
CONTCAR
5.9 kB
INCAR
763 Bytes
KPOINTS
44 Bytes
OUTCAR
1.7 MB
POSCAR
3.2 kB
POTCAR.spec
42 Bytes
metadata.json
350 Bytes
run.sh
331 Bytes
77651e65166a41c0a6457d6179e67ac6
CONTCAR
5.9 kB
INCAR
724 Bytes
KPOINTS
44 Bytes
OUTCAR
282.7 kB
POSCAR
3.2 kB
POTCAR.spec
42 Bytes
metadata.json
344 Bytes
run.sh
331 Bytes
8cbf14f6fdb9433586c78c0183bb7188
CONTCAR
5.9 kB
INCAR
724 Bytes
KPOINTS
44 Bytes
OUTCAR
282.7 kB
POSCAR
3.2 kB
POTCAR.spec
42 Bytes
metadata.json
359 Bytes
run.sh
331 Bytes
9e56567223b64947877403f1766547a3
CONTCAR
5.9 kB
INCAR
724 Bytes
KPOINTS
44 Bytes
OUTCAR
340.2 kB
POSCAR
3.2 kB
POTCAR.spec
42 Bytes
metadata.json
291 Bytes
run.sh
331 Bytes
a15c9d09326745c4b1e7e403895301fa
CONTCAR
6.6 kB
INCAR
873 Bytes
KPOINTS
44 Bytes
OUTCAR
1.6 MB
POSCAR
3.6 kB
POTCAR.spec
42 Bytes
metadata.json
360 Bytes
run.sh
331 Bytes
b427ab817e4242c5aafae84a2078e476
CONTCAR
5.9 kB
INCAR
873 Bytes
KPOINTS
44 Bytes
OUTCAR
995.8 kB
POSCAR
3.2 kB
POTCAR.spec
42 Bytes
metadata.json
359 Bytes
run.sh
331 Bytes
b543d344b8704fd382269d41fabab3a7
CONTCAR
4.1 kB
INCAR
724 Bytes
KPOINTS
44 Bytes
OUTCAR
269.0 kB
POSCAR
2.2 kB
POTCAR.spec
42 Bytes
metadata.json
362 Bytes
run.sh
331 Bytes
b6775f9b22c44fff921df960017ae6ed
CONTCAR
6.6 kB
INCAR
764 Bytes
KPOINTS
44 Bytes
OUTCAR
638.3 kB
POSCAR
3.6 kB
POTCAR.spec
42 Bytes
metadata.json
360 Bytes
run.sh
331 Bytes
b6fadd2be8514457b27368ee43c72dea
CONTCAR
13.0 kB
INCAR
833 Bytes
KPOINTS
44 Bytes
OUTCAR
315.9 kB
POSCAR
6.8 kB
POTCAR.spec
42 Bytes
metadata.json
362 Bytes
run.sh
331 Bytes
b7c4413d60e849b6bb71bf2f026b8582
CONTCAR
4.1 kB
INCAR
724 Bytes
KPOINTS
44 Bytes
OUTCAR
272.0 kB
POSCAR
2.2 kB
POTCAR.spec
42 Bytes
metadata.json
354 Bytes
run.sh
331 Bytes
bd933bfdee9d4b528a3b9eca763be191
CONTCAR
11.6 kB
INCAR
833 Bytes
KPOINTS
44 Bytes
OUTCAR
707.6 kB
POSCAR
6.1 kB
POTCAR.spec
110 Bytes
metadata.json
410 Bytes
run.sh
331 Bytes
c10ca70220fc4d5fbd59c929eac52c1d
CONTCAR
6.6 kB
INCAR
724 Bytes
KPOINTS
44 Bytes
OUTCAR
205.4 kB
POSCAR
3.6 kB
POTCAR.spec
42 Bytes
metadata.json
361 Bytes
run.sh
331 Bytes
db5def693001477e9520069a58b15a01
CONTCAR
13.0 kB
INCAR
833 Bytes
KPOINTS
44 Bytes
OUTCAR
318.7 kB
POSCAR
6.8 kB
POTCAR.spec
42 Bytes
metadata.json
355 Bytes
run.sh
331 Bytes
def26af4d15f40ad8f7d7202b636fcc2
CONTCAR
5.9 kB
INCAR
764 Bytes
KPOINTS
44 Bytes
OUTCAR
504.9 kB
POSCAR
3.2 kB
POTCAR.spec
42 Bytes
metadata.json
361 Bytes
run.sh
331 Bytes
e359d91bfdb443ff8c310d3411aac436
CONTCAR
8.8 kB
INCAR
723 Bytes
KPOINTS
44 Bytes
OUTCAR
314.9 kB
POSCAR
4.7 kB
POTCAR.spec
42 Bytes
metadata.json
355 Bytes
run.sh
331 Bytes
cocrfeni_elastic_dft
analyze_magnetization_and_moduli.py
5.1 kB
cocrfeni_elastic_dft
INCAR.template
2.1 kB
README.md
1.5 kB
REF_OUTCAR
2.5 MB
deformations
deform_00_xx_-0.0100
CONTCAR
13.0 kB
INCAR
2.1 kB
KPOINTS
44 Bytes
OSZICAR
62.9 kB
OUTCAR
8.7 MB
POSCAR
7.7 kB
POTCAR.spec
84 Bytes
XDATCAR
78.7 kB
run.sh
1.3 kB
deform_01_xx_-0.0050
CONTCAR
13.0 kB
INCAR
2.1 kB
KPOINTS
44 Bytes
OSZICAR
63.2 kB
OUTCAR
8.3 MB
POSCAR
7.7 kB
POTCAR.spec
84 Bytes
XDATCAR
74.6 kB
run.sh
1.3 kB
deform_02_xx_+0.0050
CONTCAR
13.0 kB
INCAR
2.1 kB
KPOINTS
44 Bytes
OSZICAR
49.6 kB
OUTCAR
7.6 MB
POSCAR
7.7 kB
POTCAR.spec
84 Bytes
XDATCAR
70.5 kB
run.sh
1.3 kB
deform_03_xx_+0.0100
CONTCAR
13.0 kB
INCAR
2.1 kB
KPOINTS
44 Bytes
OSZICAR
58.0 kB
OUTCAR
10.0 MB
POSCAR
7.7 kB
POTCAR.spec
84 Bytes
XDATCAR
95.3 kB
run.sh
1.3 kB
deform_04_yy_-0.0100
CONTCAR
13.0 kB
INCAR
2.1 kB
KPOINTS
44 Bytes
OSZICAR
86.9 kB
OUTCAR
13.3 MB
POSCAR
7.7 kB
POTCAR.spec
84 Bytes
XDATCAR
124.2 kB
run.sh
1.3 kB
deform_05_yy_-0.0050
CONTCAR
13.0 kB
INCAR
2.1 kB
KPOINTS
44 Bytes
OSZICAR
114.6 kB
OUTCAR
19.9 MB
POSCAR
7.7 kB
POTCAR.spec
84 Bytes
XDATCAR
190.3 kB
run.sh
1.3 kB
deform_06_yy_+0.0050
CONTCAR
13.0 kB
INCAR
2.1 kB
KPOINTS
44 Bytes
OSZICAR
51.0 kB
OUTCAR
7.6 MB
POSCAR
7.7 kB
POTCAR.spec
84 Bytes
XDATCAR
70.5 kB
run.sh
1.3 kB
deform_07_yy_+0.0100
CONTCAR
13.0 kB
INCAR
2.1 kB
KPOINTS
44 Bytes
OSZICAR
67.6 kB
OUTCAR
12.1 MB
POSCAR
7.7 kB
POTCAR.spec
84 Bytes
XDATCAR
115.9 kB
run.sh
1.3 kB
deform_08_zz_-0.0100
CONTCAR
13.0 kB
INCAR
2.1 kB
KPOINTS
44 Bytes
OSZICAR
116.6 kB
OUTCAR
25.3 MB
POSCAR
7.7 kB
POTCAR.spec
84 Bytes
XDATCAR
248.1 kB
run.sh
1.3 kB
deform_09_zz_-0.0050
CONTCAR
13.0 kB
INCAR
2.1 kB
KPOINTS
44 Bytes
OSZICAR
44.8 kB
OUTCAR
7.1 MB
POSCAR
7.7 kB
POTCAR.spec
84 Bytes
XDATCAR
66.3 kB
run.sh
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deform_10_zz_+0.0050
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run.sh
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run.sh
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run.sh
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run.sh
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run.sh
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POTCAR.spec
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run.sh
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POTCAR.spec
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run.sh
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POTCAR.spec
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run.sh
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POSCAR
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POTCAR.spec
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run.sh
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run.sh
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POTCAR.spec
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run.sh
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run.sh
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run.sh
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manifest.json
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reference_POSCAR
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elastic_results.json
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generate_deformations.py
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postprocess_elastic.py
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run_post.sh
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sbatch_postprocess.sh
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sbatch_vasp.template
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submit_all.sh
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POTCAR.spec
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run.sh
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run.sh
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POTCAR.spec
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run.sh
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POSCAR.bak_20260705_165557
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POTCAR.spec
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run.sh
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