material_id stringlengths 4 10 | cif_unrelaxed stringlengths 694 2.37k | E_initial float64 -6.18 4.06 | E_unrelaxed float64 -1.38 17.3 | problem_type stringclasses 1
value | solution stringlengths 122 129 | prompt listlengths 2 2 | band_gap float64 0 17.9 | e_above_hull float64 0 0.08 | space_group_number int64 1 229 | pretty_formula stringlengths 1 8 | cif_file stringlengths 689 1.71k |
|---|---|---|---|---|---|---|---|---|---|---|---|
mp-690760 | # generated using pymatgen
data_TiH
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.94650000
_cell_length_b 2.94650000
_cell_length_c 4.60000000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiH... | -1.090051 | 0.374802 | cif-generation/relaxation | cif_generation_rubric_validator!:!{'composition': 'TiH', 'formation_energy_per_atom': 0.1},1.234!:!cif-generation/relaxation | [
{
"content": "A conversation between User and Assistant. The user asks a question, and the Assistant solves it. The assistant makes reasoning process and then provides the user with the answer. The reasoning process and answer are enclosed within <|think_start|> <|think_end|> and <|answer_start|> <|answer_end|>... | 0 | 0.001663 | 131 | TiH | # generated using pymatgen
data_TiH
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.94650000
_cell_length_b 2.94650000
_cell_length_c 4.60000000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiH... |
mp-976260 | # generated using pymatgen
data_LiTm2Au
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.12102906
_cell_length_b 7.12102906
_cell_length_c 7.12102906
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | -0.424589 | 1.21335 | cif-generation/relaxation | cif_generation_rubric_validator!:!{'composition': 'LiTm2Au', 'formation_energy_per_atom': 0.1},1.234!:!cif-generation/relaxation | [
{
"content": "A conversation between User and Assistant. The user asks a question, and the Assistant solves it. The assistant makes reasoning process and then provides the user with the answer. The reasoning process and answer are enclosed within <|think_start|> <|think_end|> and <|answer_start|> <|answer_end|>... | 0 | 0.064151 | 225 | LiTm2Au | # generated using pymatgen
data_LiTm2Au
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.03532400
_cell_length_b 5.03532600
_cell_length_c 5.03533000
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00010000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... |
mp-867125 | # generated using pymatgen
data_Al2RuPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.05727656
_cell_length_b 6.05727656
_cell_length_c 6.05727656
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | -0.912473 | 6.38112 | cif-generation/relaxation | cif_generation_rubric_validator!:!{'composition': 'Al2RuPt', 'formation_energy_per_atom': 0.1},1.234!:!cif-generation/relaxation | [
{
"content": "A conversation between User and Assistant. The user asks a question, and the Assistant solves it. The assistant makes reasoning process and then provides the user with the answer. The reasoning process and answer are enclosed within <|think_start|> <|think_end|> and <|answer_start|> <|answer_end|>... | 0 | 0 | 225 | Al2RuPt | # generated using pymatgen
data_Al2RuPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.28314200
_cell_length_b 4.28314200
_cell_length_c 4.28314000
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... |
mp-1066581 | # generated using pymatgen
data_VGaFeCo
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.73797071
_cell_length_b 5.73797071
_cell_length_c 5.73797071
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | -0.258837 | 4.287163 | cif-generation/relaxation | cif_generation_rubric_validator!:!{'composition': 'VGaFeCo', 'formation_energy_per_atom': 0.1},1.234!:!cif-generation/relaxation | [
{
"content": "A conversation between User and Assistant. The user asks a question, and the Assistant solves it. The assistant makes reasoning process and then provides the user with the answer. The reasoning process and answer are enclosed within <|think_start|> <|think_end|> and <|answer_start|> <|answer_end|>... | 0 | 0.029271 | 216 | VGaFeCo | # generated using pymatgen
data_VGaFeCo
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.05735400
_cell_length_b 4.05736000
_cell_length_c 4.05736000
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... |
mp-567347 | # generated using pymatgen
data_Li2AgSn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.59558423
_cell_length_b 6.59558423
_cell_length_c 6.59558423
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | -0.350138 | 1.38937 | cif-generation/relaxation | cif_generation_rubric_validator!:!{'composition': 'Li2AgSn', 'formation_energy_per_atom': 0.1},1.234!:!cif-generation/relaxation | [
{
"content": "A conversation between User and Assistant. The user asks a question, and the Assistant solves it. The assistant makes reasoning process and then provides the user with the answer. The reasoning process and answer are enclosed within <|think_start|> <|think_end|> and <|answer_start|> <|answer_end|>... | 0 | 0 | 216 | Li2AgSn | # generated using pymatgen
data_Li2AgSn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.66378700
_cell_length_b 4.66378000
_cell_length_c 4.66378000
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... |
mp-1981 | # generated using pymatgen
data_Ba2Sn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.84096000
_cell_length_b 5.68654000
_cell_length_c 10.75003000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | -0.21204 | 1.187722 | cif-generation/relaxation | cif_generation_rubric_validator!:!{'composition': 'Ba2Sn', 'formation_energy_per_atom': 0.1},1.234!:!cif-generation/relaxation | [
{
"content": "A conversation between User and Assistant. The user asks a question, and the Assistant solves it. The assistant makes reasoning process and then provides the user with the answer. The reasoning process and answer are enclosed within <|think_start|> <|think_end|> and <|answer_start|> <|answer_end|>... | 0.0155 | 0 | 62 | Ba2Sn | # generated using pymatgen
data_Ba2Sn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.68654000
_cell_length_b 8.84096000
_cell_length_c 10.75003000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... |
mp-1095501 | # generated using pymatgen
data_TmSiPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.92227000
_cell_length_b 4.27097000
_cell_length_c 7.42988000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | -1.35072 | 3.348225 | cif-generation/relaxation | cif_generation_rubric_validator!:!{'composition': 'TmSiPt', 'formation_energy_per_atom': 0.1},1.234!:!cif-generation/relaxation | [
{
"content": "A conversation between User and Assistant. The user asks a question, and the Assistant solves it. The assistant makes reasoning process and then provides the user with the answer. The reasoning process and answer are enclosed within <|think_start|> <|think_end|> and <|answer_start|> <|answer_end|>... | 0 | 0 | 62 | TmSiPt | # generated using pymatgen
data_TmSiPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.27097000
_cell_length_b 6.92227000
_cell_length_c 7.42988000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... |
mp-1184958 | # generated using pymatgen
data_Li2TlIn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.85800664
_cell_length_b 6.85800664
_cell_length_c 6.85800664
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | -0.140474 | 1.596239 | cif-generation/relaxation | cif_generation_rubric_validator!:!{'composition': 'Li2TlIn', 'formation_energy_per_atom': 0.1},1.234!:!cif-generation/relaxation | [
{
"content": "A conversation between User and Assistant. The user asks a question, and the Assistant solves it. The assistant makes reasoning process and then provides the user with the answer. The reasoning process and answer are enclosed within <|think_start|> <|think_end|> and <|answer_start|> <|answer_end|>... | 0 | 0 | 225 | Li2TlIn | # generated using pymatgen
data_Li2TlIn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.84934700
_cell_length_b 4.84934200
_cell_length_c 4.84934000
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... |
mp-864894 | # generated using pymatgen
data_Be3Rh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.83198100
_cell_length_b 4.83198100
_cell_length_c 3.74555000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | -0.11919 | 9.381918 | cif-generation/relaxation | cif_generation_rubric_validator!:!{'composition': 'Be3Rh', 'formation_energy_per_atom': 0.1},1.234!:!cif-generation/relaxation | [
{
"content": "A conversation between User and Assistant. The user asks a question, and the Assistant solves it. The assistant makes reasoning process and then provides the user with the answer. The reasoning process and answer are enclosed within <|think_start|> <|think_end|> and <|answer_start|> <|answer_end|>... | 0 | 0 | 194 | Be3Rh | # generated using pymatgen
data_Be3Rh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.83198000
_cell_length_b 4.83198200
_cell_length_c 3.74555000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... |
mp-28253 | # generated using pymatgen
data_LiBiO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.34980480
_cell_length_b 18.63128372
_cell_length_c 4.76147196
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | -1.797385 | 1.961287 | cif-generation/relaxation | cif_generation_rubric_validator!:!{'composition': 'LiBiO2', 'formation_energy_per_atom': 0.1},1.234!:!cif-generation/relaxation | [
{
"content": "A conversation between User and Assistant. The user asks a question, and the Assistant solves it. The assistant makes reasoning process and then provides the user with the answer. The reasoning process and answer are enclosed within <|think_start|> <|think_end|> and <|answer_start|> <|answer_end|>... | 2.509 | 0.001961 | 72 | LiBiO2 | # generated using pymatgen
data_LiBiO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.98019000
_cell_length_b 9.98018900
_cell_length_c 9.98019000
_cell_angle_alpha 152.39850000
_cell_angle_beta 148.90690000
_cell_angle_gamma 42.05340000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... |
mp-865409 | # generated using pymatgen
data_UTc2Sn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.15217772
_cell_length_b 4.70666000
_cell_length_c 4.70666500
_cell_angle_alpha 90.00000000
_cell_angle_beta 125.26427680
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | -0.308609 | 3.722837 | cif-generation/relaxation | cif_generation_rubric_validator!:!{'composition': 'UTc2Sn', 'formation_energy_per_atom': 0.1},1.234!:!cif-generation/relaxation | [
{
"content": "A conversation between User and Assistant. The user asks a question, and the Assistant solves it. The assistant makes reasoning process and then provides the user with the answer. The reasoning process and answer are enclosed within <|think_start|> <|think_end|> and <|answer_start|> <|answer_end|>... | 0 | 0 | 225 | UTc2Sn | # generated using pymatgen
data_UTc2Sn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.70666200
_cell_length_b 4.70666800
_cell_length_c 4.70666000
_cell_angle_alpha 60.00010000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... |
mp-7441 | # generated using pymatgen
data_KP
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.10428000
_cell_length_b 6.61685000
_cell_length_c 11.43207000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KP
... | -0.87657 | 1.6706 | cif-generation/relaxation | cif_generation_rubric_validator!:!{'composition': 'KP', 'formation_energy_per_atom': 0.1},1.234!:!cif-generation/relaxation | [
{
"content": "A conversation between User and Assistant. The user asks a question, and the Assistant solves it. The assistant makes reasoning process and then provides the user with the answer. The reasoning process and answer are enclosed within <|think_start|> <|think_end|> and <|answer_start|> <|answer_end|>... | 1.4822 | 0 | 19 | KP | # generated using pymatgen
data_KP
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.10428000
_cell_length_b 6.61685000
_cell_length_c 11.43207000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KP
... |
mp-1183859 | # generated using pymatgen
data_CeHoMg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.63357691
_cell_length_b 7.63357691
_cell_length_c 7.63357691
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.133431 | 2.39037 | cif-generation/relaxation | cif_generation_rubric_validator!:!{'composition': 'CeHoMg2', 'formation_energy_per_atom': 0.1},1.234!:!cif-generation/relaxation | [
{
"content": "A conversation between User and Assistant. The user asks a question, and the Assistant solves it. The assistant makes reasoning process and then provides the user with the answer. The reasoning process and answer are enclosed within <|think_start|> <|think_end|> and <|answer_start|> <|answer_end|>... | 0 | 0.041312 | 225 | CeHoMg2 | # generated using pymatgen
data_CeHoMg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.39775400
_cell_length_b 5.39775800
_cell_length_c 5.39775000
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... |
mp-22701 | # generated using pymatgen
data_ScFeSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.53507000
_cell_length_b 4.05420000
_cell_length_c 6.66402000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | -0.765665 | 4.170785 | cif-generation/relaxation | cif_generation_rubric_validator!:!{'composition': 'ScFeSi', 'formation_energy_per_atom': 0.1},1.234!:!cif-generation/relaxation | [
{
"content": "A conversation between User and Assistant. The user asks a question, and the Assistant solves it. The assistant makes reasoning process and then provides the user with the answer. The reasoning process and answer are enclosed within <|think_start|> <|think_end|> and <|answer_start|> <|answer_end|>... | 0 | 0 | 62 | ScFeSi | # generated using pymatgen
data_ScFeSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.05420000
_cell_length_b 6.53507000
_cell_length_c 6.66402000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... |
mp-1019259 | # generated using pymatgen
data_SrSnHg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.00596050
_cell_length_b 5.00596050
_cell_length_c 8.30871000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.010633 | 6.024397 | cif-generation/relaxation | cif_generation_rubric_validator!:!{'composition': 'SrSnHg', 'formation_energy_per_atom': 0.1},1.234!:!cif-generation/relaxation | [
{
"content": "A conversation between User and Assistant. The user asks a question, and the Assistant solves it. The assistant makes reasoning process and then provides the user with the answer. The reasoning process and answer are enclosed within <|think_start|> <|think_end|> and <|answer_start|> <|answer_end|>... | 0 | 0 | 186 | SrSnHg | # generated using pymatgen
data_SrSnHg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.00596000
_cell_length_b 5.00596100
_cell_length_c 8.30871000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... |
mp-30502 | # generated using pymatgen
data_TmCd3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.20015349
_cell_length_b 10.76080261
_cell_length_c 4.85821000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.269302 | 4.029129 | cif-generation/relaxation | cif_generation_rubric_validator!:!{'composition': 'TmCd3', 'formation_energy_per_atom': 0.1},1.234!:!cif-generation/relaxation | [
{
"content": "A conversation between User and Assistant. The user asks a question, and the Assistant solves it. The assistant makes reasoning process and then provides the user with the answer. The reasoning process and answer are enclosed within <|think_start|> <|think_end|> and <|answer_start|> <|answer_end|>... | 0 | 0 | 63 | TmCd3 | # generated using pymatgen
data_TmCd3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.47374000
_cell_length_b 6.47373400
_cell_length_c 4.85821000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 112.42630000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... |
mp-755000 | # generated using pymatgen
data_LiTiO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.90057750
_cell_length_b 2.90057750
_cell_length_c 10.25178000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | -2.605418 | 2.932269 | cif-generation/relaxation | cif_generation_rubric_validator!:!{'composition': 'LiTiO2', 'formation_energy_per_atom': 0.1},1.234!:!cif-generation/relaxation | [
{
"content": "A conversation between User and Assistant. The user asks a question, and the Assistant solves it. The assistant makes reasoning process and then provides the user with the answer. The reasoning process and answer are enclosed within <|think_start|> <|think_end|> and <|answer_start|> <|answer_end|>... | 0 | 0.054443 | 186 | LiTiO2 | # generated using pymatgen
data_LiTiO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.90058000
_cell_length_b 2.90057500
_cell_length_c 10.25178000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00010000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... |
mp-1185377 | # generated using pymatgen
data_LiMg2Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.76014778
_cell_length_b 4.48033577
_cell_length_c 4.48032400
_cell_angle_alpha 90.00000000
_cell_angle_beta 125.26434981
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | -0.207222 | 0.894832 | cif-generation/relaxation | cif_generation_rubric_validator!:!{'composition': 'LiMg2Ni', 'formation_energy_per_atom': 0.1},1.234!:!cif-generation/relaxation | [
{
"content": "A conversation between User and Assistant. The user asks a question, and the Assistant solves it. The assistant makes reasoning process and then provides the user with the answer. The reasoning process and answer are enclosed within <|think_start|> <|think_end|> and <|answer_start|> <|answer_end|>... | 0 | 0.01078 | 225 | LiMg2Ni | # generated using pymatgen
data_LiMg2Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.48032800
_cell_length_b 4.48032400
_cell_length_c 4.48033000
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00010000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... |
mp-866158 | # generated using pymatgen
data_YLuMg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.54291215
_cell_length_b 7.54291215
_cell_length_c 7.54291215
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | -0.210688 | 2.467518 | cif-generation/relaxation | cif_generation_rubric_validator!:!{'composition': 'YLuMg2', 'formation_energy_per_atom': 0.1},1.234!:!cif-generation/relaxation | [
{
"content": "A conversation between User and Assistant. The user asks a question, and the Assistant solves it. The assistant makes reasoning process and then provides the user with the answer. The reasoning process and answer are enclosed within <|think_start|> <|think_end|> and <|answer_start|> <|answer_end|>... | 0 | 0.00314 | 225 | YLuMg2 | # generated using pymatgen
data_YLuMg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.33364200
_cell_length_b 5.33364100
_cell_length_c 5.33365000
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... |
mp-8936 | # generated using pymatgen
data_SnSe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.32194000
_cell_length_b 4.32194000
_cell_length_c 12.08256000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural S... | -0.692907 | 0.343206 | cif-generation/relaxation | cif_generation_rubric_validator!:!{'composition': 'SnSe', 'formation_energy_per_atom': 0.1},1.234!:!cif-generation/relaxation | [
{
"content": "A conversation between User and Assistant. The user asks a question, and the Assistant solves it. The assistant makes reasoning process and then provides the user with the answer. The reasoning process and answer are enclosed within <|think_start|> <|think_end|> and <|answer_start|> <|answer_end|>... | 1.6171 | 0.046266 | 129 | SnSe | # generated using pymatgen
data_SnSe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.32194000
_cell_length_b 4.32194000
_cell_length_c 12.08256000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural S... |
mp-13155 | # generated using pymatgen
data_Hf2Ag
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.21982268
_cell_length_b 3.21983407
_cell_length_c 12.05264666
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | -1.069396 | 1.943854 | cif-generation/relaxation | cif_generation_rubric_validator!:!{'composition': 'Hf2Ag', 'formation_energy_per_atom': 0.1},1.234!:!cif-generation/relaxation | [
{
"content": "A conversation between User and Assistant. The user asks a question, and the Assistant solves it. The assistant makes reasoning process and then provides the user with the answer. The reasoning process and answer are enclosed within <|think_start|> <|think_end|> and <|answer_start|> <|answer_end|>... | 0 | 0 | 139 | Hf2Ag | # generated using pymatgen
data_Hf2Ag
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.44206500
_cell_length_b 6.44206700
_cell_length_c 6.44207000
_cell_angle_alpha 151.05600000
_cell_angle_beta 151.05610000
_cell_angle_gamma 41.39340000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... |
mp-113 | # generated using pymatgen
data_Tc
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.76071850
_cell_length_b 2.76071850
_cell_length_c 4.42134000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tc
... | 0.718408 | 1.679109 | cif-generation/relaxation | cif_generation_rubric_validator!:!{'composition': 'Tc', 'formation_energy_per_atom': 0.1},1.234!:!cif-generation/relaxation | [
{
"content": "A conversation between User and Assistant. The user asks a question, and the Assistant solves it. The assistant makes reasoning process and then provides the user with the answer. The reasoning process and answer are enclosed within <|think_start|> <|think_end|> and <|answer_start|> <|answer_end|>... | 0 | 0 | 194 | Tc | # generated using pymatgen
data_Tc
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.76072000
_cell_length_b 2.76071700
_cell_length_c 4.42134000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tc
... |
mp-1185623 | # generated using pymatgen
data_MgURu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.61500452
_cell_length_b 4.61501600
_cell_length_c 6.52661679
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | -0.434072 | 2.569414 | cif-generation/relaxation | cif_generation_rubric_validator!:!{'composition': 'MgURu2', 'formation_energy_per_atom': 0.1},1.234!:!cif-generation/relaxation | [
{
"content": "A conversation between User and Assistant. The user asks a question, and the Assistant solves it. The assistant makes reasoning process and then provides the user with the answer. The reasoning process and answer are enclosed within <|think_start|> <|think_end|> and <|answer_start|> <|answer_end|>... | 0 | 0.016017 | 225 | MgURu2 | # generated using pymatgen
data_MgURu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.61501600
_cell_length_b 4.61501300
_cell_length_c 4.61501000
_cell_angle_alpha 59.99990000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... |
mp-1212662 | # generated using pymatgen
data_GaClO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.76936000
_cell_length_b 8.38215000
_cell_length_c 5.13711000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural G... | -1.429043 | 1.689337 | cif-generation/relaxation | cif_generation_rubric_validator!:!{'composition': 'GaClO', 'formation_energy_per_atom': 0.1},1.234!:!cif-generation/relaxation | [
{
"content": "A conversation between User and Assistant. The user asks a question, and the Assistant solves it. The assistant makes reasoning process and then provides the user with the answer. The reasoning process and answer are enclosed within <|think_start|> <|think_end|> and <|answer_start|> <|answer_end|>... | 2.6767 | 0 | 29 | GaClO | # generated using pymatgen
data_GaClO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.13711000
_cell_length_b 5.76936000
_cell_length_c 8.38215000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural G... |
mp-20279 | # generated using pymatgen
data_NbInSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.46462050
_cell_length_b 3.46462050
_cell_length_c 9.39144000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | -0.350528 | 3.109846 | cif-generation/relaxation | cif_generation_rubric_validator!:!{'composition': 'NbInSe2', 'formation_energy_per_atom': 0.1},1.234!:!cif-generation/relaxation | [
{
"content": "A conversation between User and Assistant. The user asks a question, and the Assistant solves it. The assistant makes reasoning process and then provides the user with the answer. The reasoning process and answer are enclosed within <|think_start|> <|think_end|> and <|answer_start|> <|answer_end|>... | 0 | 0 | 187 | NbInSe2 | # generated using pymatgen
data_NbInSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.46462000
_cell_length_b 3.46462100
_cell_length_c 9.39144000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... |
mp-1205873 | # generated using pymatgen
data_MgHg3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.08146300
_cell_length_b 5.08146300
_cell_length_c 9.06671000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.968707 | 3.761045 | cif-generation/relaxation | cif_generation_rubric_validator!:!{'composition': 'MgHg3', 'formation_energy_per_atom': 0.1},1.234!:!cif-generation/relaxation | [
{
"content": "A conversation between User and Assistant. The user asks a question, and the Assistant solves it. The assistant makes reasoning process and then provides the user with the answer. The reasoning process and answer are enclosed within <|think_start|> <|think_end|> and <|answer_start|> <|answer_end|>... | 0 | 0.028547 | 194 | MgHg3 | # generated using pymatgen
data_MgHg3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.08146000
_cell_length_b 5.08146600
_cell_length_c 9.06671000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... |
mp-1103314 | # generated using pymatgen
data_SrMgPb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.31702000
_cell_length_b 5.02491000
_cell_length_c 9.06608000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | -0.201918 | 2.477714 | cif-generation/relaxation | cif_generation_rubric_validator!:!{'composition': 'SrMgPb', 'formation_energy_per_atom': 0.1},1.234!:!cif-generation/relaxation | [
{
"content": "A conversation between User and Assistant. The user asks a question, and the Assistant solves it. The assistant makes reasoning process and then provides the user with the answer. The reasoning process and answer are enclosed within <|think_start|> <|think_end|> and <|answer_start|> <|answer_end|>... | 0.1046 | 0 | 62 | SrMgPb | # generated using pymatgen
data_SrMgPb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.02491000
_cell_length_b 8.31702000
_cell_length_c 9.06608000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... |
mp-1186926 | # generated using pymatgen
data_Ru3Rh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.47336050
_cell_length_b 5.47336050
_cell_length_c 4.32224000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.121991 | 6.526068 | cif-generation/relaxation | cif_generation_rubric_validator!:!{'composition': 'Ru3Rh', 'formation_energy_per_atom': 0.1},1.234!:!cif-generation/relaxation | [
{
"content": "A conversation between User and Assistant. The user asks a question, and the Assistant solves it. The assistant makes reasoning process and then provides the user with the answer. The reasoning process and answer are enclosed within <|think_start|> <|think_end|> and <|answer_start|> <|answer_end|>... | 0 | 0.01352 | 194 | Ru3Rh | # generated using pymatgen
data_Ru3Rh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.47336000
_cell_length_b 5.47336100
_cell_length_c 4.32224000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... |
mp-20192 | # generated using pymatgen
data_HfMnSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.49774000
_cell_length_b 3.67533000
_cell_length_c 7.57687000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | -1.285285 | 4.051199 | cif-generation/relaxation | cif_generation_rubric_validator!:!{'composition': 'HfMnSi', 'formation_energy_per_atom': 0.1},1.234!:!cif-generation/relaxation | [
{
"content": "A conversation between User and Assistant. The user asks a question, and the Assistant solves it. The assistant makes reasoning process and then provides the user with the answer. The reasoning process and answer are enclosed within <|think_start|> <|think_end|> and <|answer_start|> <|answer_end|>... | 0 | 0 | 62 | HfMnSi | # generated using pymatgen
data_HfMnSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.67533000
_cell_length_b 6.49774000
_cell_length_c 7.57687000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... |
mp-1066400 | # generated using pymatgen
data_NaN3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.79143096
_cell_length_b 3.79143096
_cell_length_c 14.94121742
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | -1.484439 | -0.435256 | cif-generation/relaxation | cif_generation_rubric_validator!:!{'composition': 'NaN3', 'formation_energy_per_atom': 0.1},1.234!:!cif-generation/relaxation | [
{
"content": "A conversation between User and Assistant. The user asks a question, and the Assistant solves it. The assistant makes reasoning process and then provides the user with the answer. The reasoning process and answer are enclosed within <|think_start|> <|think_end|> and <|answer_start|> <|answer_end|>... | 4.2042 | 0.002334 | 160 | NaN3 | # generated using pymatgen
data_NaN3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.44022800
_cell_length_b 5.44022900
_cell_length_c 5.44023000
_cell_angle_alpha 40.78660000
_cell_angle_beta 40.78660000
_cell_angle_gamma 40.78660000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na... |
mp-862981 | # generated using pymatgen
data_Er2CdIn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.44752816
_cell_length_b 7.44752816
_cell_length_c 7.44752816
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | -0.321696 | 1.962953 | cif-generation/relaxation | cif_generation_rubric_validator!:!{'composition': 'Er2CdIn', 'formation_energy_per_atom': 0.1},1.234!:!cif-generation/relaxation | [
{
"content": "A conversation between User and Assistant. The user asks a question, and the Assistant solves it. The assistant makes reasoning process and then provides the user with the answer. The reasoning process and answer are enclosed within <|think_start|> <|think_end|> and <|answer_start|> <|answer_end|>... | 0 | 0 | 225 | Er2CdIn | # generated using pymatgen
data_Er2CdIn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.26619700
_cell_length_b 5.26619600
_cell_length_c 5.26620000
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... |
mp-1213048 | # generated using pymatgen
data_ErAsSe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 17.44717000
_cell_length_b 3.89399000
_cell_length_c 3.91365000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | -0.85424 | 3.483014 | cif-generation/relaxation | cif_generation_rubric_validator!:!{'composition': 'ErAsSe', 'formation_energy_per_atom': 0.1},1.234!:!cif-generation/relaxation | [
{
"content": "A conversation between User and Assistant. The user asks a question, and the Assistant solves it. The assistant makes reasoning process and then provides the user with the answer. The reasoning process and answer are enclosed within <|think_start|> <|think_end|> and <|answer_start|> <|answer_end|>... | 0.5007 | 0 | 62 | ErAsSe | # generated using pymatgen
data_ErAsSe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.89399000
_cell_length_b 3.91365000
_cell_length_c 17.44717000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... |
mp-1127 | # generated using pymatgen
data_SmPt2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.76731438
_cell_length_b 7.76731438
_cell_length_c 7.76731438
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural S... | -1.210026 | 4.329123 | cif-generation/relaxation | cif_generation_rubric_validator!:!{'composition': 'SmPt2', 'formation_energy_per_atom': 0.1},1.234!:!cif-generation/relaxation | [
{
"content": "A conversation between User and Assistant. The user asks a question, and the Assistant solves it. The assistant makes reasoning process and then provides the user with the answer. The reasoning process and answer are enclosed within <|think_start|> <|think_end|> and <|answer_start|> <|answer_end|>... | 0 | 0 | 227 | SmPt2 | # generated using pymatgen
data_SmPt2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.49232100
_cell_length_b 5.49232100
_cell_length_c 5.49232000
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural S... |
mp-1136 | # generated using pymatgen
data_Na3As
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.09822600
_cell_length_b 5.09822600
_cell_length_c 9.07618000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | -0.367878 | 1.299717 | cif-generation/relaxation | cif_generation_rubric_validator!:!{'composition': 'Na3As', 'formation_energy_per_atom': 0.1},1.234!:!cif-generation/relaxation | [
{
"content": "A conversation between User and Assistant. The user asks a question, and the Assistant solves it. The assistant makes reasoning process and then provides the user with the answer. The reasoning process and answer are enclosed within <|think_start|> <|think_end|> and <|answer_start|> <|answer_end|>... | 0.0922 | 0.001103 | 194 | Na3As | # generated using pymatgen
data_Na3As
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.09823000
_cell_length_b 5.09822200
_cell_length_c 9.07618000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... |
mp-22463 | # generated using pymatgen
data_TiInNi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.12633488
_cell_length_b 6.12633488
_cell_length_c 6.12633488
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | -0.327487 | 2.607258 | cif-generation/relaxation | cif_generation_rubric_validator!:!{'composition': 'TiInNi2', 'formation_energy_per_atom': 0.1},1.234!:!cif-generation/relaxation | [
{
"content": "A conversation between User and Assistant. The user asks a question, and the Assistant solves it. The assistant makes reasoning process and then provides the user with the answer. The reasoning process and answer are enclosed within <|think_start|> <|think_end|> and <|answer_start|> <|answer_end|>... | 0 | 0.031895 | 225 | TiInNi2 | # generated using pymatgen
data_TiInNi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.33197100
_cell_length_b 4.33196800
_cell_length_c 4.33197000
_cell_angle_alpha 60.00010000
_cell_angle_beta 60.00010000
_cell_angle_gamma 60.00010000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... |
mp-1178161 | # generated using pymatgen
data_HoCuO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.53243400
_cell_length_b 3.53243400
_cell_length_c 11.50141000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | -2.656207 | 5.20177 | cif-generation/relaxation | cif_generation_rubric_validator!:!{'composition': 'HoCuO2', 'formation_energy_per_atom': 0.1},1.234!:!cif-generation/relaxation | [
{
"content": "A conversation between User and Assistant. The user asks a question, and the Assistant solves it. The assistant makes reasoning process and then provides the user with the answer. The reasoning process and answer are enclosed within <|think_start|> <|think_end|> and <|answer_start|> <|answer_end|>... | 2.5433 | 0.003359 | 194 | HoCuO2 | # generated using pymatgen
data_HoCuO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.53243000
_cell_length_b 3.53243800
_cell_length_c 11.50141000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... |
mp-637736 | # generated using pymatgen
data_ZrGeRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.82708259
_cell_length_b 7.53579785
_cell_length_c 7.77004000
_cell_angle_alpha 119.00761010
_cell_angle_beta 116.06049723
_cell_angle_gamma 90.00001847
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | -0.529403 | 4.787496 | cif-generation/relaxation | cif_generation_rubric_validator!:!{'composition': 'ZrGeRu', 'formation_energy_per_atom': 0.1},1.234!:!cif-generation/relaxation | [
{
"content": "A conversation between User and Assistant. The user asks a question, and the Assistant solves it. The assistant makes reasoning process and then provides the user with the answer. The reasoning process and answer are enclosed within <|think_start|> <|think_end|> and <|answer_start|> <|answer_end|>... | 0 | 0 | 46 | ZrGeRu | # generated using pymatgen
data_ZrGeRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.77004600
_cell_length_b 7.77004700
_cell_length_c 7.77004000
_cell_angle_alpha 127.87890000
_cell_angle_beta 121.98470000
_cell_angle_gamma 81.73870000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... |
mp-862561 | # generated using pymatgen
data_ScSbRu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.39577801
_cell_length_b 6.39577801
_cell_length_c 6.39577801
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | -0.621156 | 2.431622 | cif-generation/relaxation | cif_generation_rubric_validator!:!{'composition': 'ScSbRu2', 'formation_energy_per_atom': 0.1},1.234!:!cif-generation/relaxation | [
{
"content": "A conversation between User and Assistant. The user asks a question, and the Assistant solves it. The assistant makes reasoning process and then provides the user with the answer. The reasoning process and answer are enclosed within <|think_start|> <|think_end|> and <|answer_start|> <|answer_end|>... | 0 | 0 | 225 | ScSbRu2 | # generated using pymatgen
data_ScSbRu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.52250000
_cell_length_b 4.52249400
_cell_length_c 4.52250000
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... |
mp-1023929 | # generated using pymatgen
data_WSeS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.25472000
_cell_length_b 3.25472000
_cell_length_c 23.02290000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | -0.766308 | 1.947556 | cif-generation/relaxation | cif_generation_rubric_validator!:!{'composition': 'WSeS', 'formation_energy_per_atom': 0.1},1.234!:!cif-generation/relaxation | [
{
"content": "A conversation between User and Assistant. The user asks a question, and the Assistant solves it. The assistant makes reasoning process and then provides the user with the answer. The reasoning process and answer are enclosed within <|think_start|> <|think_end|> and <|answer_start|> <|answer_end|>... | 0.8086 | 0.014691 | 156 | WSeS | # generated using pymatgen
data_WSeS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.25472000
_cell_length_b 3.25472000
_cell_length_c 23.02290000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... |
mp-865592 | # generated using pymatgen
data_Y2ZnRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.97957197
_cell_length_b 6.97957197
_cell_length_c 6.97957197
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | -0.162188 | 5.027532 | cif-generation/relaxation | cif_generation_rubric_validator!:!{'composition': 'Y2ZnRu', 'formation_energy_per_atom': 0.1},1.234!:!cif-generation/relaxation | [
{
"content": "A conversation between User and Assistant. The user asks a question, and the Assistant solves it. The assistant makes reasoning process and then provides the user with the answer. The reasoning process and answer are enclosed within <|think_start|> <|think_end|> and <|answer_start|> <|answer_end|>... | 0 | 0 | 225 | Y2ZnRu | # generated using pymatgen
data_Y2ZnRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.93530400
_cell_length_b 4.93530400
_cell_length_c 4.93530000
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... |
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""--- license: mit task_categories: - text-generation tags: - materials-science - crystal-structures - chgnet size_categories: - 10K<n<100K
Crystal Relaxation MP-20 Dataset
Dataset Description
This dataset contains crystal structures from the Materials Project (MP-20 subset) for training models on crystal structure relaxation tasks.
Dataset Summary
The dataset includes:
- Crystal structures in CIF format
- Target relaxed structures
- Energy and force calculations
- Compositional and structural properties
Supported Tasks
- Crystal Structure Relaxation: Given an initial structure, predict the relaxed structure
- Property Prediction: Predict formation energy and forces
- Composition-Constrained Generation: Generate structures with specific compositions
Dataset Structure
Data Fields
prompt: List of conversation messages forming the task promptsolution: Target solution (relaxed structure in CIF format)metadata: Additional information about the structure
Data Splits
- Train: 80% of the dataset
- Test: 20% of the dataset
Dataset Creation
Source Data
The structures are sourced from the Materials Project database, specifically the MP-20 subset.
Data Processing
- Structures were perturbed to create realistic starting configurations
- CHGNet was used to calculate energy and forces
- Conversational prompts were generated for each structure
Usage
from datasets import load_dataset
# Load the dataset
dataset = load_dataset("4everStudent/crystal-relaxation-mp20")
# Access train/test splits
train_data = dataset['train']
test_data = dataset['test']
# Get first example
example = train_data[0]
print(example['prompt'])
print(example['solution'])
Citation
## License
MIT License
"""
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