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-1187704 | # generated using pymatgen
data_Y2ZnAg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.24334919
_cell_length_b 7.24334919
_cell_length_c 7.24334919
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | -0.57697 | 2.473132 | cif-generation/relaxation | cif_generation_rubric_validator!:!{'composition': 'Y2ZnAg', '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 | 0.004867 | 225 | Y2ZnAg | # generated using pymatgen
data_Y2ZnAg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.12182300
_cell_length_b 5.12182100
_cell_length_c 5.12182000
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... |
mp-1189619 | # generated using pymatgen
data_EuAl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.75454000
_cell_length_b 9.39736000
_cell_length_c 9.98066000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Eu... | -2.924364 | -0.91419 | cif-generation/relaxation | cif_generation_rubric_validator!:!{'composition': 'EuAl', '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 | 0.01957 | 59 | EuAl | # generated using pymatgen
data_EuAl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.75454000
_cell_length_b 9.39736000
_cell_length_c 9.98066000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Eu... |
mp-1018136 | # generated using pymatgen
data_LaBiPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.96893802
_cell_length_b 6.96893802
_cell_length_c 6.96893802
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | -1.26 | 5.014693 | cif-generation/relaxation | cif_generation_rubric_validator!:!{'composition': 'LaBiPt', '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|>... | 0.1678 | 0 | 216 | LaBiPt | # generated using pymatgen
data_LaBiPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.92778600
_cell_length_b 4.92778400
_cell_length_c 4.92778000
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... |
mp-1183893 | # generated using pymatgen
data_Eu2AgHg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.80061588
_cell_length_b 7.80061588
_cell_length_c 7.80061588
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | -2.913795 | 1.143734 | cif-generation/relaxation | cif_generation_rubric_validator!:!{'composition': 'Eu2AgHg', '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 | 0.026764 | 225 | Eu2AgHg | # generated using pymatgen
data_Eu2AgHg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.51586400
_cell_length_b 5.51586700
_cell_length_c 5.51587000
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00010000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... |
mp-865744 | # generated using pymatgen
data_YbCdPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.71459077
_cell_length_b 6.71459077
_cell_length_c 6.71459077
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | -0.319982 | 5.035034 | cif-generation/relaxation | cif_generation_rubric_validator!:!{'composition': 'YbCdPd2', '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 | YbCdPd2 | # generated using pymatgen
data_YbCdPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.74793400
_cell_length_b 4.74793400
_cell_length_c 4.74793000
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... |
mp-865359 | # generated using pymatgen
data_Tm2MgIn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.42632203
_cell_length_b 7.42632203
_cell_length_c 7.42632203
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | -0.431676 | 4.585039 | cif-generation/relaxation | cif_generation_rubric_validator!:!{'composition': 'Tm2MgIn', '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 | Tm2MgIn | # generated using pymatgen
data_Tm2MgIn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.25120600
_cell_length_b 5.25120200
_cell_length_c 5.25120000
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... |
mp-1185824 | # generated using pymatgen
data_MgAgAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.61603847
_cell_length_b 6.61603847
_cell_length_c 6.61603847
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | -0.321853 | 7.733746 | cif-generation/relaxation | cif_generation_rubric_validator!:!{'composition': 'MgAgAu2', '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 | 0.008466 | 225 | MgAgAu2 | # generated using pymatgen
data_MgAgAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.67824500
_cell_length_b 4.67824200
_cell_length_c 4.67825000
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... |
mp-1187355 | # generated using pymatgen
data_TbMgTl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.48359674
_cell_length_b 7.48359674
_cell_length_c 7.48359674
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | -0.2013 | 0.971308 | cif-generation/relaxation | cif_generation_rubric_validator!:!{'composition': 'TbMgTl2', '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 | 0.039551 | 225 | TbMgTl2 | # generated using pymatgen
data_TbMgTl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.29170300
_cell_length_b 5.29170300
_cell_length_c 5.29170000
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... |
mp-633 | # generated using pymatgen
data_LaSn3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.82006000
_cell_length_b 4.82006000
_cell_length_c 4.82006000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural L... | -0.702736 | 4.183436 | cif-generation/relaxation | cif_generation_rubric_validator!:!{'composition': 'LaSn3', '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 | 221 | LaSn3 | # generated using pymatgen
data_LaSn3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.82006000
_cell_length_b 4.82006000
_cell_length_c 4.82006000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural L... |
mp-13207 | # generated using pymatgen
data_CeZnPO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.98595961
_cell_length_b 3.98595961
_cell_length_c 30.99623476
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | -1.527446 | 2.427729 | cif-generation/relaxation | cif_generation_rubric_validator!:!{'composition': 'CeZnPO', '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 | 166 | CeZnPO | # generated using pymatgen
data_CeZnPO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.58526000
_cell_length_b 10.58526000
_cell_length_c 10.58527000
_cell_angle_alpha 21.70470000
_cell_angle_beta 21.70470000
_cell_angle_gamma 21.70470000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... |
mp-1226340 | # generated using pymatgen
data_Cr2SbAs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.81247800
_cell_length_b 3.81247800
_cell_length_c 5.87214000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | -0.81855 | 3.171313 | cif-generation/relaxation | cif_generation_rubric_validator!:!{'composition': 'Cr2SbAs', '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 | 0.060646 | 187 | Cr2SbAs | # generated using pymatgen
data_Cr2SbAs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.81248000
_cell_length_b 3.81247600
_cell_length_c 5.87214000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... |
mp-1185958 | # generated using pymatgen
data_MgScPt2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.48704664
_cell_length_b 6.48704664
_cell_length_c 6.48704664
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | -1.485147 | 7.663404 | cif-generation/relaxation | cif_generation_rubric_validator!:!{'composition': 'MgScPt2', '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 | MgScPt2 | # generated using pymatgen
data_MgScPt2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.58703700
_cell_length_b 4.58703700
_cell_length_c 4.58703000
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... |
mp-1102152 | # generated using pymatgen
data_DyNiP
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.90201150
_cell_length_b 3.90201150
_cell_length_c 15.41366000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | -0.776722 | 5.336742 | cif-generation/relaxation | cif_generation_rubric_validator!:!{'composition': 'DyNiP', '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 | DyNiP | # generated using pymatgen
data_DyNiP
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.90201000
_cell_length_b 3.90201300
_cell_length_c 15.41366000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00010000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... |
mp-1205322 | # generated using pymatgen
data_CaH2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.77962654
_cell_length_b 6.65709229
_cell_length_c 5.34597000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca... | -0.565357 | 1.049348 | cif-generation/relaxation | cif_generation_rubric_validator!:!{'composition': 'CaH2', '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|>... | 0.8277 | 0.056195 | 63 | CaH2 | # generated using pymatgen
data_CaH2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.82761000
_cell_length_b 3.82761400
_cell_length_c 5.34597000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.82770000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C... |
mp-863684 | # generated using pymatgen
data_Pm2GeAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.37843393
_cell_length_b 7.37843393
_cell_length_c 7.37843393
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | -0.767027 | 3.99916 | cif-generation/relaxation | cif_generation_rubric_validator!:!{'composition': 'Pm2GeAu', '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 | Pm2GeAu | # generated using pymatgen
data_Pm2GeAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.21734100
_cell_length_b 5.21734100
_cell_length_c 5.21734000
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... |
mp-978543 | # generated using pymatgen
data_SmErTl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.63255915
_cell_length_b 7.63255915
_cell_length_c 7.63255915
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | -0.33743 | 1.200321 | cif-generation/relaxation | cif_generation_rubric_validator!:!{'composition': 'SmErTl2', '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 | 0.002365 | 225 | SmErTl2 | # generated using pymatgen
data_SmErTl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.39703700
_cell_length_b 5.39703600
_cell_length_c 5.39703000
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... |
mp-1245558 | # generated using pymatgen
data_NaMnN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.03574000
_cell_length_b 3.03739446
_cell_length_c 10.25171000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.98194964
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | -1.300987 | 5.610282 | cif-generation/relaxation | cif_generation_rubric_validator!:!{'composition': 'NaMnN', '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 | 0.078638 | 186 | NaMnN | # generated using pymatgen
data_NaMnN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.03574000
_cell_length_b 3.03739600
_cell_length_c 10.25171000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.98200000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... |
mp-999189 | # generated using pymatgen
data_Fe3Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.58463000
_cell_length_b 3.58463000
_cell_length_c 3.58463000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural F... | -0.775349 | 1.512654 | cif-generation/relaxation | cif_generation_rubric_validator!:!{'composition': 'Fe3Ni', '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 | 0.07763 | 221 | Fe3Ni | # generated using pymatgen
data_Fe3Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.58463000
_cell_length_b 3.58463000
_cell_length_c 3.58463000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural F... |
mp-864653 | # generated using pymatgen
data_HoMgAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.92960658
_cell_length_b 6.92960658
_cell_length_c 6.92960658
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | -0.986499 | 2.509004 | cif-generation/relaxation | cif_generation_rubric_validator!:!{'composition': 'HoMgAu2', '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 | HoMgAu2 | # generated using pymatgen
data_HoMgAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.89996900
_cell_length_b 4.89996900
_cell_length_c 4.89997000
_cell_angle_alpha 60.00010000
_cell_angle_beta 60.00010000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... |
mp-20245 | # generated using pymatgen
data_CeFeSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.04814000
_cell_length_b 4.04814000
_cell_length_c 6.68487000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | -0.485846 | 5.393482 | cif-generation/relaxation | cif_generation_rubric_validator!:!{'composition': 'CeFeSi', '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 | 129 | CeFeSi | # generated using pymatgen
data_CeFeSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.04814000
_cell_length_b 4.04814000
_cell_length_c 6.68487000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... |
mp-3427 | # generated using pymatgen
data_LiAlO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.23013000
_cell_length_b 5.23013000
_cell_length_c 6.32674000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | -2.577288 | 2.658136 | cif-generation/relaxation | cif_generation_rubric_validator!:!{'composition': 'LiAlO2', '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|>... | 4.5928 | 0 | 92 | LiAlO2 | # generated using pymatgen
data_LiAlO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.23013000
_cell_length_b 5.23013000
_cell_length_c 6.32674000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... |
mp-753539 | # generated using pymatgen
data_SbOF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.08387000
_cell_length_b 8.38826000
_cell_length_c 4.07725000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sb... | -1.761639 | 0.689403 | cif-generation/relaxation | cif_generation_rubric_validator!:!{'composition': 'SbOF', '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|>... | 3.3863 | 0.071356 | 33 | SbOF | # generated using pymatgen
data_SbOF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.07725000
_cell_length_b 7.08387000
_cell_length_c 8.38826000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sb... |
mp-867898 | # generated using pymatgen
data_DyAgHg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.11129568
_cell_length_b 7.11130289
_cell_length_c 5.02844290
_cell_angle_alpha 90.00000000
_cell_angle_beta 134.99987921
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.215227 | 9.155595 | cif-generation/relaxation | cif_generation_rubric_validator!:!{'composition': 'DyAgHg2', '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 | DyAgHg2 | # generated using pymatgen
data_DyAgHg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.02845600
_cell_length_b 5.02845100
_cell_length_c 5.02845000
_cell_angle_alpha 59.99990000
_cell_angle_beta 60.00000000
_cell_angle_gamma 59.99990000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... |
mp-861881 | # generated using pymatgen
data_LiGeAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.46859304
_cell_length_b 6.46859304
_cell_length_c 6.46859304
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | -0.447367 | 0.955443 | cif-generation/relaxation | cif_generation_rubric_validator!:!{'composition': 'LiGeAu2', '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 | LiGeAu2 | # generated using pymatgen
data_LiGeAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.57398600
_cell_length_b 4.57398200
_cell_length_c 4.57399000
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... |
mp-865270 | # generated using pymatgen
data_TmTaOs2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.52669740
_cell_length_b 6.52669740
_cell_length_c 6.52669740
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | -0.365385 | 2.938491 | cif-generation/relaxation | cif_generation_rubric_validator!:!{'composition': 'TmTaOs2', '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 | 0.021659 | 225 | TmTaOs2 | # generated using pymatgen
data_TmTaOs2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.61506900
_cell_length_b 4.61507000
_cell_length_c 4.61507000
_cell_angle_alpha 60.00010000
_cell_angle_beta 60.00010000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... |
mp-768906 | # generated using pymatgen
data_YBrO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.86834000
_cell_length_b 3.86834000
_cell_length_c 8.79344000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YB... | -3.321237 | -0.885623 | cif-generation/relaxation | cif_generation_rubric_validator!:!{'composition': 'YBrO', '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|>... | 4.507 | 0.003333 | 129 | YBrO | # generated using pymatgen
data_YBrO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.86834000
_cell_length_b 3.86834000
_cell_length_c 8.79344000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YB... |
mp-865111 | # generated using pymatgen
data_NaSmAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.16398070
_cell_length_b 7.16398070
_cell_length_c 7.16398070
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | -0.809016 | 3.367205 | cif-generation/relaxation | cif_generation_rubric_validator!:!{'composition': 'NaSmAu2', '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 | NaSmAu2 | # generated using pymatgen
data_NaSmAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.06569600
_cell_length_b 5.06570200
_cell_length_c 5.06570000
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... |
mp-973170 | # generated using pymatgen
data_ScCdAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.79180000
_cell_length_b 4.79180000
_cell_length_c 11.73743648
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | -0.512547 | 5.609009 | cif-generation/relaxation | cif_generation_rubric_validator!:!{'composition': 'ScCdAu2', '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 | 0.016893 | 225 | ScCdAu2 | # generated using pymatgen
data_ScCdAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.79180000
_cell_length_b 4.79179200
_cell_length_c 4.79180000
_cell_angle_alpha 59.99990000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... |
mp-1187427 | # generated using pymatgen
data_Ti2FeOs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.07851664
_cell_length_b 6.07851664
_cell_length_c 6.07851664
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | -0.527493 | 6.144575 | cif-generation/relaxation | cif_generation_rubric_validator!:!{'composition': 'Ti2FeOs', '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 | Ti2FeOs | # generated using pymatgen
data_Ti2FeOs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.29816400
_cell_length_b 4.29815700
_cell_length_c 4.29816000
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... |
mp-865081 | # generated using pymatgen
data_NaAcTe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.03646797
_cell_length_b 8.03646797
_cell_length_c 8.03646797
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | -1.6076 | 0.50257 | cif-generation/relaxation | cif_generation_rubric_validator!:!{'composition': 'NaAcTe2', '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|>... | 0.9204 | 0 | 225 | NaAcTe2 | # generated using pymatgen
data_NaAcTe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.68263900
_cell_length_b 5.68264400
_cell_length_c 5.68264000
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... |
mp-973276 | # generated using pymatgen
data_HoLuCd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.24136258
_cell_length_b 5.24137300
_cell_length_c 7.41242285
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | -0.04558 | 6.619105 | cif-generation/relaxation | cif_generation_rubric_validator!:!{'composition': 'HoLuCd2', '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 | 0.005409 | 225 | HoLuCd2 | # generated using pymatgen
data_HoLuCd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.24137300
_cell_length_b 5.24137100
_cell_length_c 5.24137000
_cell_angle_alpha 59.99990000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... |
mp-1102104 | # generated using pymatgen
data_Ho2Pt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.16272000
_cell_length_b 4.75389000
_cell_length_c 8.74233000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural H... | -1.104845 | 4.454274 | cif-generation/relaxation | cif_generation_rubric_validator!:!{'composition': 'Ho2Pt', '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 | Ho2Pt | # generated using pymatgen
data_Ho2Pt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.75389000
_cell_length_b 7.16272000
_cell_length_c 8.74233000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural H... |
mp-1084800 | # generated using pymatgen
data_VGe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.81363300
_cell_length_b 4.81363300
_cell_length_c 6.65801000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural V... | -0.200475 | 3.3323 | cif-generation/relaxation | cif_generation_rubric_validator!:!{'composition': 'VGe2', '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 | 0.032572 | 180 | VGe2 | # generated using pymatgen
data_VGe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.81363000
_cell_length_b 4.81363600
_cell_length_c 6.65801000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural V... |
mp-1187049 | # generated using pymatgen
data_Th3Pb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.98933000
_cell_length_b 4.98933000
_cell_length_c 4.98933000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural T... | -0.527045 | 5.572695 | cif-generation/relaxation | cif_generation_rubric_validator!:!{'composition': 'Th3Pb', '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 | 0.038343 | 221 | Th3Pb | # generated using pymatgen
data_Th3Pb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.98933000
_cell_length_b 4.98933000
_cell_length_c 4.98933000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural T... |
mp-1183800 | # generated using pymatgen
data_DyErAg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.12762275
_cell_length_b 5.12763400
_cell_length_c 7.25157008
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | -0.502138 | 1.84578 | cif-generation/relaxation | cif_generation_rubric_validator!:!{'composition': 'DyErAg2', '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 | 0.006073 | 225 | DyErAg2 | # generated using pymatgen
data_DyErAg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.12763400
_cell_length_b 5.12763100
_cell_length_c 5.12763000
_cell_angle_alpha 59.99990000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... |
mp-972275 | # generated using pymatgen
data_Ti2ReRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.20600973
_cell_length_b 6.20600973
_cell_length_c 6.20600973
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | -0.435221 | 3.501921 | cif-generation/relaxation | cif_generation_rubric_validator!:!{'composition': 'Ti2ReRu', '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 | 0.008236 | 225 | Ti2ReRu | # generated using pymatgen
data_Ti2ReRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.38831400
_cell_length_b 4.38831400
_cell_length_c 4.38831000
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 59.99990000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... |
mp-27705 | # generated using pymatgen
data_Li2Si
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.34348406
_cell_length_b 4.34348406
_cell_length_c 18.43072091
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | -0.556206 | 0.631362 | cif-generation/relaxation | cif_generation_rubric_validator!:!{'composition': 'Li2Si', '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 | 0.047961 | 166 | Li2Si | # generated using pymatgen
data_Li2Si
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.63567300
_cell_length_b 6.63566700
_cell_length_c 6.63567000
_cell_angle_alpha 38.20790000
_cell_angle_beta 38.20790000
_cell_angle_gamma 38.20790000
_symmetry_Int_Tables_number 1
_chemical_formula_structural L... |
mp-559473 | # generated using pymatgen
data_CoF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.21093364
_cell_length_b 5.21093364
_cell_length_c 13.02064572
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | -1.842933 | 0.102129 | cif-generation/relaxation | cif_generation_rubric_validator!:!{'composition': 'CoF3', '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|>... | 0.8361 | 0.052327 | 167 | CoF3 | # generated using pymatgen
data_CoF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.28098100
_cell_length_b 5.28097800
_cell_length_c 5.28098000
_cell_angle_alpha 59.12440000
_cell_angle_beta 59.12440000
_cell_angle_gamma 59.12440000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Co... |
mp-570632 | # generated using pymatgen
data_ScBi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.03699580
_cell_length_b 6.03699580
_cell_length_c 6.03699580
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sc... | -1.138732 | -0.467544 | cif-generation/relaxation | cif_generation_rubric_validator!:!{'composition': 'ScBi', '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 | ScBi | # generated using pymatgen
data_ScBi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.26880100
_cell_length_b 4.26880100
_cell_length_c 4.26880000
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sc... |
mp-865174 | # generated using pymatgen
data_HfCdRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.91973857
_cell_length_b 4.57247741
_cell_length_c 4.57246300
_cell_angle_alpha 90.00000000
_cell_angle_beta 125.26432149
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | -0.730931 | 1.354031 | cif-generation/relaxation | cif_generation_rubric_validator!:!{'composition': 'HfCdRh2', '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 | HfCdRh2 | # generated using pymatgen
data_HfCdRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.57246300
_cell_length_b 4.57247100
_cell_length_c 4.57247000
_cell_angle_alpha 60.00010000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... |
mp-865527 | # generated using pymatgen
data_YAl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.27407900
_cell_length_b 6.27407900
_cell_length_c 4.63185000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y... | -0.338506 | 1.926364 | cif-generation/relaxation | cif_generation_rubric_validator!:!{'composition': 'YAl3', '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 | YAl3 | # generated using pymatgen
data_YAl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.27408000
_cell_length_b 6.27407800
_cell_length_c 4.63185000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y... |
mp-1188559 | # generated using pymatgen
data_YAgSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.28660000
_cell_length_b 6.85578000
_cell_length_c 13.86607000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | -1.351505 | 1.575543 | cif-generation/relaxation | cif_generation_rubric_validator!:!{'composition': 'YAgSe2', '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|>... | 1.6561 | 0 | 19 | YAgSe2 | # generated using pymatgen
data_YAgSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.28660000
_cell_length_b 6.85578000
_cell_length_c 13.86607000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... |
mp-974558 | # generated using pymatgen
data_Na
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.25346586
_cell_length_b 5.25346586
_cell_length_c 5.25346586
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na
_... | 0.074837 | 4.57459 | cif-generation/relaxation | cif_generation_rubric_validator!:!{'composition': 'Na', '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 | 0.010888 | 225 | Na | # generated using pymatgen
data_Na
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.71476300
_cell_length_b 3.71476100
_cell_length_c 3.71476000
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na
_... |
mp-11511 | # generated using pymatgen
data_LaAlGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.37075425
_cell_length_b 4.37076912
_cell_length_c 14.84890657
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | -0.806033 | 2.942324 | cif-generation/relaxation | cif_generation_rubric_validator!:!{'composition': 'LaAlGe', '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 | 109 | LaAlGe | # generated using pymatgen
data_LaAlGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.04203400
_cell_length_b 8.04202900
_cell_length_c 8.04203000
_cell_angle_alpha 148.46380000
_cell_angle_beta 148.46370000
_cell_angle_gamma 45.20120000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... |
mp-1184092 | # generated using pymatgen
data_Er2CuPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.46420840
_cell_length_b 4.88681900
_cell_length_c 4.88681000
_cell_angle_alpha 90.00000000
_cell_angle_beta 125.26429020
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | -0.714042 | 5.696412 | cif-generation/relaxation | cif_generation_rubric_validator!:!{'composition': 'Er2CuPd', '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 | Er2CuPd | # generated using pymatgen
data_Er2CuPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.88682000
_cell_length_b 4.88681800
_cell_length_c 4.88681000
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... |
mp-1186487 | # generated using pymatgen
data_PrSm3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.33479850
_cell_length_b 7.33479850
_cell_length_c 6.00441000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.42895 | 1.718635 | cif-generation/relaxation | cif_generation_rubric_validator!:!{'composition': 'PrSm3', '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 | 0.02933 | 194 | PrSm3 | # generated using pymatgen
data_PrSm3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.33480000
_cell_length_b 7.33479700
_cell_length_c 6.00441000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... |
mp-1190029 | # generated using pymatgen
data_Sm3Os
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.48084000
_cell_length_b 9.44319000
_cell_length_c 6.46645000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural S... | 0.058414 | 5.626622 | cif-generation/relaxation | cif_generation_rubric_validator!:!{'composition': 'Sm3Os', '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 | Sm3Os | # generated using pymatgen
data_Sm3Os
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.46645000
_cell_length_b 7.48084000
_cell_length_c 9.44319000
_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-865932 | # generated using pymatgen
data_Li2CePb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.04205475
_cell_length_b 7.04205475
_cell_length_c 7.04205475
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | -0.308189 | 2.348267 | cif-generation/relaxation | cif_generation_rubric_validator!:!{'composition': 'Li2CePb', '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 | 0.053676 | 225 | Li2CePb | # generated using pymatgen
data_Li2CePb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.97948300
_cell_length_b 4.97948100
_cell_length_c 4.97949000
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... |
mp-1019279 | # generated using pymatgen
data_SrZnSn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.67052050
_cell_length_b 4.67052050
_cell_length_c 9.10971000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | -0.148303 | 3.4612 | cif-generation/relaxation | cif_generation_rubric_validator!:!{'composition': 'SrZnSn', '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 | SrZnSn | # generated using pymatgen
data_SrZnSn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.67052000
_cell_length_b 4.67052100
_cell_length_c 9.10971000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... |
mp-1184087 | # generated using pymatgen
data_DyScRu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.67346700
_cell_length_b 4.67346700
_cell_length_c 11.44760415
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 0.082981 | 2.122029 | cif-generation/relaxation | cif_generation_rubric_validator!:!{'composition': 'DyScRu2', '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 | 0.023292 | 225 | DyScRu2 | # generated using pymatgen
data_DyScRu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.67346400
_cell_length_b 4.67346400
_cell_length_c 4.67347000
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00010000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... |
mp-1182 | # generated using pymatgen
data_DySi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.91658000
_cell_length_b 3.83480000
_cell_length_c 5.69708000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Dy... | -0.405938 | 2.022879 | cif-generation/relaxation | cif_generation_rubric_validator!:!{'composition': 'DySi', '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 | 0.002293 | 62 | DySi | # generated using pymatgen
data_DySi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.83480000
_cell_length_b 5.69708000
_cell_length_c 7.91658000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Dy... |
mp-561877 | # generated using pymatgen
data_HoF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.36583000
_cell_length_b 6.89709000
_cell_length_c 4.42768000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ho... | -3.923562 | -0.933151 | cif-generation/relaxation | cif_generation_rubric_validator!:!{'composition': 'HoF3', '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|>... | 7.9848 | 0 | 62 | HoF3 | # generated using pymatgen
data_HoF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.42768000
_cell_length_b 6.36583000
_cell_length_c 6.89709000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ho... |
mp-1021484 | # generated using pymatgen
data_CeSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.24770000
_cell_length_b 13.37248378
_cell_length_c 7.72062267
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | -2.078323 | 0.372656 | cif-generation/relaxation | cif_generation_rubric_validator!:!{'composition': 'CeSe2', '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|>... | 0.0463 | 0.018734 | 189 | CeSe2 | # generated using pymatgen
data_CeSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.72061000
_cell_length_b 7.72061200
_cell_length_c 4.24770000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99990000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... |
mp-2367 | # generated using pymatgen
data_LaC2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.93816379
_cell_length_b 3.93816379
_cell_length_c 6.58920931
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural La... | -0.513954 | 0.574818 | cif-generation/relaxation | cif_generation_rubric_validator!:!{'composition': 'LaC2', '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 | LaC2 | # generated using pymatgen
data_LaC2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.31381500
_cell_length_b 4.31381400
_cell_length_c 4.31381000
_cell_angle_alpha 125.68220000
_cell_angle_beta 125.68220000
_cell_angle_gamma 80.41110000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... |
mp-7017 | # generated using pymatgen
data_NaNbN2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.15021027
_cell_length_b 3.15021027
_cell_length_c 17.15454001
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | -1.435834 | 3.322248 | cif-generation/relaxation | cif_generation_rubric_validator!:!{'composition': 'NaNbN2', '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|>... | 0.9165 | 0.01545 | 166 | NaNbN2 | # generated using pymatgen
data_NaNbN2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.00046100
_cell_length_b 6.00046000
_cell_length_c 6.00046000
_cell_angle_alpha 30.43660000
_cell_angle_beta 30.43660000
_cell_angle_gamma 30.43660000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... |
mp-867928 | # generated using pymatgen
data_ScGaRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.25507899
_cell_length_b 6.25507899
_cell_length_c 6.25507899
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | -1.041356 | 5.963752 | cif-generation/relaxation | cif_generation_rubric_validator!:!{'composition': 'ScGaRh2', '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 | ScGaRh2 | # generated using pymatgen
data_ScGaRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.42301300
_cell_length_b 4.42301000
_cell_length_c 4.42301000
_cell_angle_alpha 59.99990000
_cell_angle_beta 59.99990000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... |
mp-8799 | # generated using pymatgen
data_RbNaS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.73561000
_cell_length_b 4.73561000
_cell_length_c 7.65764000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural R... | -1.414609 | -0.288041 | cif-generation/relaxation | cif_generation_rubric_validator!:!{'composition': 'RbNaS', '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|>... | 2.3079 | 0 | 129 | RbNaS | # generated using pymatgen
data_RbNaS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.73561000
_cell_length_b 4.73561000
_cell_length_c 7.65764000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural R... |
mp-1224619 | # generated using pymatgen
data_GdAlSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.15013034
_cell_length_b 4.15013034
_cell_length_c 14.49224022
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | -2.236215 | 0.144814 | cif-generation/relaxation | cif_generation_rubric_validator!:!{'composition': 'GdAlSi', '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 | 109 | GdAlSi | # generated using pymatgen
data_GdAlSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.81780300
_cell_length_b 7.81780200
_cell_length_c 7.81780000
_cell_angle_alpha 149.21520000
_cell_angle_beta 149.21520000
_cell_angle_gamma 44.09460000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... |
mp-5646 | # generated using pymatgen
data_NdSnAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.79128000
_cell_length_b 4.79128000
_cell_length_c 7.68621000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | -0.859984 | 7.898348 | cif-generation/relaxation | cif_generation_rubric_validator!:!{'composition': 'NdSnAu', '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 | NdSnAu | # generated using pymatgen
data_NdSnAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.79128000
_cell_length_b 4.79128000
_cell_length_c 7.68621000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... |
mp-1039381 | # generated using pymatgen
data_CeMg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.18551716
_cell_length_b 17.77224911
_cell_length_c 5.53761000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.137453 | 1.586443 | cif-generation/relaxation | cif_generation_rubric_validator!:!{'composition': 'CeMg2', '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 | 0.071073 | 63 | CeMg2 | # generated using pymatgen
data_CeMg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.02774000
_cell_length_b 9.02774000
_cell_length_c 5.53761000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 159.67630000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... |
mp-1183143 | # generated using pymatgen
data_AlPd3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.90939000
_cell_length_b 3.90939000
_cell_length_c 3.90939000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural A... | -0.627093 | 6.300162 | cif-generation/relaxation | cif_generation_rubric_validator!:!{'composition': 'AlPd3', '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 | 0.037093 | 221 | AlPd3 | # generated using pymatgen
data_AlPd3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.90939000
_cell_length_b 3.90939000
_cell_length_c 3.90939000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural A... |
mp-611 | # generated using pymatgen
data_Ag3Sn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.92894000
_cell_length_b 5.97840000
_cell_length_c 5.29957000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural A... | 0.208442 | 1.879137 | cif-generation/relaxation | cif_generation_rubric_validator!:!{'composition': 'Ag3Sn', '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 | 59 | Ag3Sn | # generated using pymatgen
data_Ag3Sn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.92894000
_cell_length_b 5.29957000
_cell_length_c 5.97840000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural A... |
mp-758558 | # generated using pymatgen
data_SbNO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 17.07759681
_cell_length_b 4.19407542
_cell_length_c 3.34362000
_cell_angle_alpha 90.00000000
_cell_angle_beta 92.23626558
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural S... | -1.761094 | 0.842247 | cif-generation/relaxation | cif_generation_rubric_validator!:!{'composition': 'SbNO', '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 | 0.043189 | 12 | SbNO | # generated using pymatgen
data_SbNO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.79253500
_cell_length_b 8.79253200
_cell_length_c 3.34362000
_cell_angle_alpha 87.82830000
_cell_angle_beta 87.82830000
_cell_angle_gamma 27.59630000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sb... |
mp-1223851 | # generated using pymatgen
data_In2AsP
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.30482000
_cell_length_b 4.30482000
_cell_length_c 6.06495000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | -0.29912 | 3.568142 | cif-generation/relaxation | cif_generation_rubric_validator!:!{'composition': 'In2AsP', '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|>... | 1.3295 | 0.001536 | 115 | In2AsP | # generated using pymatgen
data_In2AsP
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.30482000
_cell_length_b 6.06495000
_cell_length_c 4.30482000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... |
mp-9064 | # generated using pymatgen
data_RbTe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.11872050
_cell_length_b 10.11872050
_cell_length_c 6.65535000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | -0.873938 | 1.506173 | cif-generation/relaxation | cif_generation_rubric_validator!:!{'composition': 'RbTe', '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|>... | 0.6065 | 0 | 189 | RbTe | # generated using pymatgen
data_RbTe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.11872000
_cell_length_b 10.11872100
_cell_length_c 6.65535000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... |
mp-23856 | # generated using pymatgen
data_LiHO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.59136000
_cell_length_b 3.59136000
_cell_length_c 4.41046000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li... | -2.332476 | -0.541033 | cif-generation/relaxation | cif_generation_rubric_validator!:!{'composition': 'LiHO', '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|>... | 4.2653 | 0 | 129 | LiHO | # generated using pymatgen
data_LiHO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.59136000
_cell_length_b 3.59136000
_cell_length_c 4.41046000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li... |
mp-23156 | # generated using pymatgen
data_He
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.73269650
_cell_length_b 2.73269650
_cell_length_c 4.44927000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural He
... | 2.008502 | 2.723946 | cif-generation/relaxation | cif_generation_rubric_validator!:!{'composition': 'He', '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|>... | 17.7754 | 0.00197 | 194 | He | # generated using pymatgen
data_He
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.73270000
_cell_length_b 2.73269300
_cell_length_c 4.44927000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00010000
_symmetry_Int_Tables_number 1
_chemical_formula_structural He
... |
mp-1183046 | # generated using pymatgen
data_ZrTi3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.06670650
_cell_length_b 6.06670650
_cell_length_c 4.76309000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.095022 | 3.568376 | cif-generation/relaxation | cif_generation_rubric_validator!:!{'composition': 'ZrTi3', '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 | 0.031253 | 194 | ZrTi3 | # generated using pymatgen
data_ZrTi3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.06671000
_cell_length_b 6.06670300
_cell_length_c 4.76309000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... |
mp-972536 | # generated using pymatgen
data_Sm2TlAg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.60728338
_cell_length_b 7.60728338
_cell_length_c 7.60728338
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | -0.467863 | 2.657786 | cif-generation/relaxation | cif_generation_rubric_validator!:!{'composition': 'Sm2TlAg', '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 | Sm2TlAg | # generated using pymatgen
data_Sm2TlAg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.37916100
_cell_length_b 5.37916400
_cell_length_c 5.37916000
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... |
mp-1187984 | # generated using pymatgen
data_Zr2FeTc
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.48623441
_cell_length_b 6.48623441
_cell_length_c 6.48623441
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | -0.040193 | 3.80602 | cif-generation/relaxation | cif_generation_rubric_validator!:!{'composition': 'Zr2FeTc', '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 | Zr2FeTc | # generated using pymatgen
data_Zr2FeTc
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.58645900
_cell_length_b 4.58646200
_cell_length_c 4.58646000
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... |
mp-865174 | # generated using pymatgen
data_HfCdRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.91973857
_cell_length_b 4.57247741
_cell_length_c 4.57246300
_cell_angle_alpha 90.00000000
_cell_angle_beta 125.26432149
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | -0.730931 | 6.179993 | cif-generation/relaxation | cif_generation_rubric_validator!:!{'composition': 'HfCdRh2', '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 | HfCdRh2 | # generated using pymatgen
data_HfCdRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.57246300
_cell_length_b 4.57247100
_cell_length_c 4.57247000
_cell_angle_alpha 60.00010000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... |
mp-1187884 | # generated using pymatgen
data_Y3In
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.90280000
_cell_length_b 6.90280000
_cell_length_c 5.64884000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y... | -1.102981 | 3.422092 | cif-generation/relaxation | cif_generation_rubric_validator!:!{'composition': 'Y3In', '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 | 0.021727 | 194 | Y3In | # generated using pymatgen
data_Y3In
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.90280000
_cell_length_b 6.90280000
_cell_length_c 5.64884000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y... |
mp-1072037 | # generated using pymatgen
data_HoCuGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.21871100
_cell_length_b 4.21871100
_cell_length_c 7.36740000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | -0.571257 | 3.453579 | cif-generation/relaxation | cif_generation_rubric_validator!:!{'composition': 'HoCuGe', '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 | 0.007001 | 194 | HoCuGe | # generated using pymatgen
data_HoCuGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.21871000
_cell_length_b 4.21871200
_cell_length_c 7.36740000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00010000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... |
mp-1184268 | # generated using pymatgen
data_Ga3Hg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.24273563
_cell_length_b 4.24273563
_cell_length_c 9.28812480
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural G... | 0.523768 | 3.795355 | cif-generation/relaxation | cif_generation_rubric_validator!:!{'composition': 'Ga3Hg', '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 | 0.075004 | 139 | Ga3Hg | # generated using pymatgen
data_Ga3Hg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.52881000
_cell_length_b 5.52880800
_cell_length_c 5.52881000
_cell_angle_alpha 134.87470000
_cell_angle_beta 134.87470000
_cell_angle_gamma 65.72500000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... |
mp-1225483 | # generated using pymatgen
data_ErIn2Sn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.60231000
_cell_length_b 4.60231000
_cell_length_c 4.74451000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | -0.480317 | 2.242068 | cif-generation/relaxation | cif_generation_rubric_validator!:!{'composition': 'ErIn2Sn', '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 | 0.012913 | 123 | ErIn2Sn | # generated using pymatgen
data_ErIn2Sn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.60231000
_cell_length_b 4.60231000
_cell_length_c 4.74451000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... |
mp-1185174 | # generated using pymatgen
data_LaEuAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.56407393
_cell_length_b 7.56407393
_cell_length_c 7.56407393
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | -2.181421 | 0.535861 | cif-generation/relaxation | cif_generation_rubric_validator!:!{'composition': 'LaEuAu2', '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 | 0.022303 | 225 | LaEuAu2 | # generated using pymatgen
data_LaEuAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.34861100
_cell_length_b 5.34861100
_cell_length_c 5.34861000
_cell_angle_alpha 59.99990000
_cell_angle_beta 59.99990000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... |
mp-1220369 | # generated using pymatgen
data_NbVRe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.13308376
_cell_length_b 4.53525910
_cell_length_c 13.15283541
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.078039 | 4.074098 | cif-generation/relaxation | cif_generation_rubric_validator!:!{'composition': 'NbVRe', '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 | 0.038487 | 42 | NbVRe | # generated using pymatgen
data_NbVRe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.95639400
_cell_length_b 6.76042300
_cell_length_c 2.75612000
_cell_angle_alpha 82.43170000
_cell_angle_beta 74.44270000
_cell_angle_gamma 23.12560000
_symmetry_Int_Tables_number 1
_chemical_formula_structural N... |
mp-1187459 | # generated using pymatgen
data_TiGaCu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.01790957
_cell_length_b 6.01790957
_cell_length_c 6.01790957
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | -0.253345 | 5.108355 | cif-generation/relaxation | cif_generation_rubric_validator!:!{'composition': 'TiGaCu2', '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 | TiGaCu2 | # generated using pymatgen
data_TiGaCu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.25530200
_cell_length_b 4.25530200
_cell_length_c 4.25531000
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... |
mp-1103319 | # generated using pymatgen
data_DyAlPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.89089000
_cell_length_b 4.43667000
_cell_length_c 7.74176000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | -1.30006 | 2.277514 | cif-generation/relaxation | cif_generation_rubric_validator!:!{'composition': 'DyAlPt', '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 | DyAlPt | # generated using pymatgen
data_DyAlPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.43667000
_cell_length_b 6.89089000
_cell_length_c 7.74176000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... |
mp-1184235 | # generated using pymatgen
data_ErMgPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.71807021
_cell_length_b 6.71807021
_cell_length_c 6.71807021
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | -1.120882 | 4.912042 | cif-generation/relaxation | cif_generation_rubric_validator!:!{'composition': 'ErMgPd2', '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 | 0.001511 | 225 | ErMgPd2 | # generated using pymatgen
data_ErMgPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.75039400
_cell_length_b 4.75039500
_cell_length_c 4.75039000
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... |
mp-1007661 | # generated using pymatgen
data_InSb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.68069800
_cell_length_b 4.68069800
_cell_length_c 7.71322000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural I... | -0.197745 | 3.059808 | cif-generation/relaxation | cif_generation_rubric_validator!:!{'composition': 'InSb', '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 | 0.016864 | 186 | InSb | # generated using pymatgen
data_InSb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.68070000
_cell_length_b 4.68069600
_cell_length_c 7.71322000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural I... |
mp-1001 | # generated using pymatgen
data_BaN2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.26094517
_cell_length_b 4.48389969
_cell_length_c 7.33779000
_cell_angle_alpha 90.00000000
_cell_angle_beta 105.07717770
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural B... | -1.533255 | 2.335832 | cif-generation/relaxation | cif_generation_rubric_validator!:!{'composition': 'BaN2', '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 | 15 | BaN2 | # generated using pymatgen
data_BaN2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.26692500
_cell_length_b 4.26693000
_cell_length_c 7.33779000
_cell_angle_alpha 77.21340000
_cell_angle_beta 77.21340000
_cell_angle_gamma 63.39370000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba... |
mp-22029 | # generated using pymatgen
data_MnNi2Ge
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.79930232
_cell_length_b 5.79930232
_cell_length_c 5.79930232
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | -0.478215 | 1.408619 | cif-generation/relaxation | cif_generation_rubric_validator!:!{'composition': 'MnNi2Ge', '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 | 0.018446 | 225 | MnNi2Ge | # generated using pymatgen
data_MnNi2Ge
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.10072200
_cell_length_b 4.10072600
_cell_length_c 4.10073000
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... |
mp-1105170 | # generated using pymatgen
data_SnBr2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.62683800
_cell_length_b 12.62683800
_cell_length_c 4.38366000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | -1.040316 | 0.120736 | cif-generation/relaxation | cif_generation_rubric_validator!:!{'composition': 'SnBr2', '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|>... | 2.4179 | 0.008815 | 176 | SnBr2 | # generated using pymatgen
data_SnBr2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.62684000
_cell_length_b 12.62683600
_cell_length_c 4.38366000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... |
mp-1178449 | # generated using pymatgen
data_CsLaO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.79546750
_cell_length_b 3.79546750
_cell_length_c 13.84995000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | -2.857327 | 3.571986 | cif-generation/relaxation | cif_generation_rubric_validator!:!{'composition': 'CsLaO2', '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|>... | 2.9809 | 0 | 194 | CsLaO2 | # generated using pymatgen
data_CsLaO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.79547000
_cell_length_b 3.79546500
_cell_length_c 13.84995000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... |
mp-603 | # generated using pymatgen
data_Be2Ag
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.41981445
_cell_length_b 6.41981445
_cell_length_c 6.41981445
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural B... | 0.471051 | 9.316341 | cif-generation/relaxation | cif_generation_rubric_validator!:!{'composition': 'Be2Ag', '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 | 0.02626 | 227 | Be2Ag | # generated using pymatgen
data_Be2Ag
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.53949800
_cell_length_b 4.53949500
_cell_length_c 4.53949000
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural B... |
mp-771648 | # generated using pymatgen
data_RbCrO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.50214985
_cell_length_b 3.17671891
_cell_length_c 12.70234400
_cell_angle_alpha 90.00000000
_cell_angle_beta 98.30363705
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | -1.968476 | 0.23859 | cif-generation/relaxation | cif_generation_rubric_validator!:!{'composition': 'RbCrO2', '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|>... | 2.8981 | 0 | 166 | RbCrO2 | # generated using pymatgen
data_RbCrO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.17668100
_cell_length_b 12.70234400
_cell_length_c 3.17668000
_cell_angle_alpha 82.81520000
_cell_angle_beta 60.00080000
_cell_angle_gamma 82.81520000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... |
mp-30452 | # generated using pymatgen
data_DyNiBi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.49171662
_cell_length_b 6.49171662
_cell_length_c 6.49171662
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | -0.762348 | 2.704948 | cif-generation/relaxation | cif_generation_rubric_validator!:!{'composition': 'DyNiBi', '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|>... | 0.2658 | 0 | 216 | DyNiBi | # generated using pymatgen
data_DyNiBi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.59033900
_cell_length_b 4.59033500
_cell_length_c 4.59034000
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 59.99990000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... |
mp-30251 | # generated using pymatgen
data_YAuO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.59468750
_cell_length_b 3.59468750
_cell_length_c 12.19384000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | -2.982829 | 6.743592 | cif-generation/relaxation | cif_generation_rubric_validator!:!{'composition': 'YAuO2', '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|>... | 2.7001 | 0.002037 | 194 | YAuO2 | # generated using pymatgen
data_YAuO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.59469000
_cell_length_b 3.59468500
_cell_length_c 12.19384000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... |
mp-1206668 | # generated using pymatgen
data_DyNiAs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.06133850
_cell_length_b 4.06133850
_cell_length_c 3.87724000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | -0.612914 | 6.069839 | cif-generation/relaxation | cif_generation_rubric_validator!:!{'composition': 'DyNiAs', '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 | 0.00349 | 187 | DyNiAs | # generated using pymatgen
data_DyNiAs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.06134000
_cell_length_b 4.06133700
_cell_length_c 3.87724000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... |
mp-1102944 | # generated using pymatgen
data_TbAlPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.92610000
_cell_length_b 4.44438000
_cell_length_c 7.76854000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | -1.368799 | 2.088027 | cif-generation/relaxation | cif_generation_rubric_validator!:!{'composition': 'TbAlPt', '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 | TbAlPt | # generated using pymatgen
data_TbAlPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.44438000
_cell_length_b 6.92610000
_cell_length_c 7.76854000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... |
mp-496 | # generated using pymatgen
data_SrSi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.56380000
_cell_length_b 6.56380000
_cell_length_c 6.56380000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural S... | -0.665461 | 5.628643 | cif-generation/relaxation | cif_generation_rubric_validator!:!{'composition': 'SrSi2', '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|>... | 0.0527 | 0.0031 | 212 | SrSi2 | # generated using pymatgen
data_SrSi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.56380000
_cell_length_b 6.56380000
_cell_length_c 6.56380000
_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-1186135 | # generated using pymatgen
data_NaLi2Sn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.92451347
_cell_length_b 6.92451347
_cell_length_c 6.92451347
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | -0.507641 | 0.654706 | cif-generation/relaxation | cif_generation_rubric_validator!:!{'composition': 'NaLi2Sn', '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 | 0.023504 | 225 | NaLi2Sn | # generated using pymatgen
data_NaLi2Sn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.89637200
_cell_length_b 4.89637300
_cell_length_c 4.89637000
_cell_angle_alpha 60.00000000
_cell_angle_beta 59.99990000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... |
mp-1018953 | # generated using pymatgen
data_PuSbTe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.33539000
_cell_length_b 4.33539000
_cell_length_c 9.02027000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | -3.37284 | 1.922894 | cif-generation/relaxation | cif_generation_rubric_validator!:!{'composition': 'PuSbTe', '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 | 129 | PuSbTe | # generated using pymatgen
data_PuSbTe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.33539000
_cell_length_b 4.33539000
_cell_length_c 9.02027000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... |
mp-1221328 | # generated using pymatgen
data_MnNiSnRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.59050937
_cell_length_b 4.38239512
_cell_length_c 4.38238300
_cell_angle_alpha 90.00000000
_cell_angle_beta 125.26434230
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | -0.385199 | 1.2968 | cif-generation/relaxation | cif_generation_rubric_validator!:!{'composition': 'MnNiSnRh', '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 | 0.046242 | 216 | MnNiSnRh | # generated using pymatgen
data_MnNiSnRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.38238700
_cell_length_b 4.38238300
_cell_length_c 4.38239000
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00010000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... |
mp-1120780 | # generated using pymatgen
data_AuCl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.39589000
_cell_length_b 4.39589000
_cell_length_c 12.19637000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural A... | -0.151484 | 3.884725 | cif-generation/relaxation | cif_generation_rubric_validator!:!{'composition': 'AuCl', '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|>... | 2.2435 | 0.005913 | 138 | AuCl | # generated using pymatgen
data_AuCl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.39589000
_cell_length_b 4.39589000
_cell_length_c 12.19637000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural A... |
mp-149 | # generated using pymatgen
data_Si
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.46872708
_cell_length_b 5.46872708
_cell_length_c 5.46872708
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Si
_... | -0.316044 | 1.90448 | cif-generation/relaxation | cif_generation_rubric_validator!:!{'composition': 'Si', '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|>... | 0.8527 | 0 | 227 | Si | # generated using pymatgen
data_Si
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.86697700
_cell_length_b 3.86697500
_cell_length_c 3.86697000
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Si
_... |
mp-7896 | # generated using pymatgen
data_Cs2O2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.39470067
_cell_length_b 6.57835913
_cell_length_c 7.64205125
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C... | -1.051023 | 0.68574 | cif-generation/relaxation | cif_generation_rubric_validator!:!{'composition': 'Cs2O2', '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|>... | 1.7111 | 0 | 71 | Cs2O2 | # generated using pymatgen
data_Cs2O2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.49975500
_cell_length_b 5.49975000
_cell_length_c 5.49975000
_cell_angle_alpha 132.90160000
_cell_angle_beta 106.53790000
_cell_angle_gamma 91.98330000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... |
mp-1056985 | # generated using pymatgen
data_TiPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.84152000
_cell_length_b 2.84152000
_cell_length_c 3.87170000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti... | -0.531682 | 0.700044 | cif-generation/relaxation | cif_generation_rubric_validator!:!{'composition': 'TiPd', '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 | 0.014271 | 123 | TiPd | # generated using pymatgen
data_TiPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.84152000
_cell_length_b 2.84152000
_cell_length_c 3.87170000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti... |
mp-399 | # generated using pymatgen
data_Te2Pt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.09230700
_cell_length_b 4.09230700
_cell_length_c 5.34501000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | -0.28924 | 1.045319 | cif-generation/relaxation | cif_generation_rubric_validator!:!{'composition': 'Te2Pt', '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 | 164 | Te2Pt | # generated using pymatgen
data_Te2Pt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.09231000
_cell_length_b 4.09230400
_cell_length_c 5.34501000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... |
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