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 | cluster_id int32 0 19 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
mp-1184647 | # generated using pymatgen
data_HfZrCo2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.32636275
_cell_length_b 6.32636275
_cell_length_c 6.32636275
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | -0.741803 | 5.044445 | cif-generation/relaxation | cif_generation_rubric_validator!:!{'composition': 'HfZrCo2', '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 | 0.001979 | 225 | HfZrCo2 | # generated using pymatgen
data_HfZrCo2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.47341500
_cell_length_b 4.47341700
_cell_length_c 4.47341000
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 2 |
mp-20528 | # generated using pymatgen
data_KCoO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.84820000
_cell_length_b 3.84820000
_cell_length_c 8.00212000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K... | -1.612696 | 1.052865 | cif-generation/relaxation | cif_generation_rubric_validator!:!{'composition': 'KCoO2', '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 | 0.032403 | 129 | KCoO2 | # generated using pymatgen
data_KCoO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.84820000
_cell_length_b 3.84820000
_cell_length_c 8.00212000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K... | 11 |
mp-25352 | # generated using pymatgen
data_LiNiO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.94092000
_cell_length_b 2.94101600
_cell_length_c 5.00240000
_cell_angle_alpha 89.98810000
_cell_angle_beta 89.98910000
_cell_angle_gamma 60.01660000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | -1.375415 | -0.358253 | cif-generation/relaxation | cif_generation_rubric_validator!:!{'composition': 'LiNiO2', '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 | 0.062327 | 156 | LiNiO2 | # generated using pymatgen
data_LiNiO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.94092000
_cell_length_b 2.94101600
_cell_length_c 5.00240000
_cell_angle_alpha 89.98810000
_cell_angle_beta 90.01090000
_cell_angle_gamma 119.98340000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 6 |
mp-1101056 | # generated using pymatgen
data_GdMgIn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.62467200
_cell_length_b 7.62467200
_cell_length_c 4.74296000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | -2.194911 | 0.87153 | cif-generation/relaxation | cif_generation_rubric_validator!:!{'composition': 'GdMgIn', '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 | 189 | GdMgIn | # generated using pymatgen
data_GdMgIn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.62467000
_cell_length_b 7.62467400
_cell_length_c 4.74296000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 7 |
mp-1078378 | # generated using pymatgen
data_YbInPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.58954750
_cell_length_b 7.58954750
_cell_length_c 4.01831000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | -0.669417 | 1.921746 | cif-generation/relaxation | cif_generation_rubric_validator!:!{'composition': 'YbInPt', '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 | 189 | YbInPt | # generated using pymatgen
data_YbInPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.58955000
_cell_length_b 7.58954500
_cell_length_c 4.01831000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 7 |
mp-865879 | # generated using pymatgen
data_Li2AgAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.30944481
_cell_length_b 6.30944481
_cell_length_c 6.30944481
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | -0.650784 | 2.642827 | cif-generation/relaxation | cif_generation_rubric_validator!:!{'composition': 'Li2AgAu', '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 | Li2AgAu | # generated using pymatgen
data_Li2AgAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.46145300
_cell_length_b 4.46145400
_cell_length_c 4.46145000
_cell_angle_alpha 60.00000000
_cell_angle_beta 59.99990000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 2 |
mp-1102324 | # generated using pymatgen
data_NiTe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.39523000
_cell_length_b 6.39523000
_cell_length_c 6.39523000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural N... | -0.043626 | 2.648122 | cif-generation/relaxation | cif_generation_rubric_validator!:!{'composition': 'NiTe2', '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 | 0.048316 | 205 | NiTe2 | # generated using pymatgen
data_NiTe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.39523000
_cell_length_b 6.39523000
_cell_length_c 6.39523000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural N... | 6 |
mp-1078489 | # generated using pymatgen
data_HoAlCu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.95665800
_cell_length_b 6.95665800
_cell_length_c 4.03715000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | -0.461229 | 2.206781 | cif-generation/relaxation | cif_generation_rubric_validator!:!{'composition': 'HoAlCu', '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 | 189 | HoAlCu | # generated using pymatgen
data_HoAlCu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.95666000
_cell_length_b 6.95665600
_cell_length_c 4.03715000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 7 |
mp-2340 | # generated using pymatgen
data_Na2O2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.27944250
_cell_length_b 6.27944250
_cell_length_c 4.50694000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | -1.353494 | 4.110956 | cif-generation/relaxation | cif_generation_rubric_validator!:!{'composition': 'Na2O2', '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|>... | 1.7724 | 0 | 189 | Na2O2 | # generated using pymatgen
data_Na2O2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.27944000
_cell_length_b 6.27944500
_cell_length_c 4.50694000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 12 |
mp-31138 | # generated using pymatgen
data_MnPd3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.57115886
_cell_length_b 5.57116719
_cell_length_c 8.33618000
_cell_angle_alpha 90.00000000
_cell_angle_beta 109.52107399
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | -0.544885 | 2.269957 | cif-generation/relaxation | cif_generation_rubric_validator!:!{'composition': 'MnPd3', '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 | MnPd3 | # generated using pymatgen
data_MnPd3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.33618700
_cell_length_b 8.33618600
_cell_length_c 8.33618000
_cell_angle_alpha 152.66540000
_cell_angle_beta 152.66540000
_cell_angle_gamma 39.04240000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 5 |
mp-22129 | # generated using pymatgen
data_DyGaPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.92304000
_cell_length_b 4.47030000
_cell_length_c 7.69093000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | -0.845322 | 3.239697 | cif-generation/relaxation | cif_generation_rubric_validator!:!{'composition': 'DyGaPd', '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 | DyGaPd | # generated using pymatgen
data_DyGaPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.47030000
_cell_length_b 6.92304000
_cell_length_c 7.69093000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 7 |
mp-1183503 | # generated using pymatgen
data_Ca2HgBi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.79785950
_cell_length_b 7.79785950
_cell_length_c 7.79785950
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | -0.202872 | 2.146142 | cif-generation/relaxation | cif_generation_rubric_validator!:!{'composition': 'Ca2HgBi', '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 | 0.020743 | 225 | Ca2HgBi | # generated using pymatgen
data_Ca2HgBi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.51391600
_cell_length_b 5.51392200
_cell_length_c 5.51392000
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 2 |
mp-7046 | # generated using pymatgen
data_RbDyS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.06994742
_cell_length_b 4.08181932
_cell_length_c 8.03456000
_cell_angle_alpha 90.00000000
_cell_angle_beta 107.05636265
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | -1.994775 | -0.350563 | cif-generation/relaxation | cif_generation_rubric_validator!:!{'composition': 'RbDyS2', '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|>... | 2.3536 | 0 | 166 | RbDyS2 | # generated using pymatgen
data_RbDyS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.03456600
_cell_length_b 8.03456200
_cell_length_c 8.03456000
_cell_angle_alpha 29.43070000
_cell_angle_beta 29.43070000
_cell_angle_gamma 29.43060000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 8 |
mp-862559 | # generated using pymatgen
data_LaCd3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.44435467
_cell_length_b 7.44435467
_cell_length_c 7.44435467
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural L... | 0.220969 | 3.942842 | cif-generation/relaxation | cif_generation_rubric_validator!:!{'composition': 'LaCd3', '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 | LaCd3 | # generated using pymatgen
data_LaCd3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.26395700
_cell_length_b 5.26395400
_cell_length_c 5.26395000
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural L... | 18 |
mp-36033 | # generated using pymatgen
data_PrOF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.70642856
_cell_length_b 5.70642856
_cell_length_c 5.70642856
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pr... | -3.819971 | 0.852186 | cif-generation/relaxation | cif_generation_rubric_validator!:!{'composition': 'PrOF', '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|>... | 5.1926 | 0.053493 | 216 | PrOF | # generated using pymatgen
data_PrOF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.03505600
_cell_length_b 4.03505700
_cell_length_c 4.03505000
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pr... | 18 |
mp-867287 | # generated using pymatgen
data_LiInAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.63351108
_cell_length_b 6.63351108
_cell_length_c 6.63351108
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | -0.446908 | 8.58215 | cif-generation/relaxation | cif_generation_rubric_validator!:!{'composition': 'LiInAu2', '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 | LiInAu2 | # generated using pymatgen
data_LiInAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.69060100
_cell_length_b 4.69060100
_cell_length_c 4.69060000
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 2 |
mp-20300 | # generated using pymatgen
data_EuP
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.87984839
_cell_length_b 5.87984839
_cell_length_c 5.87984839
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural EuP... | -3.676919 | -0.538739 | cif-generation/relaxation | cif_generation_rubric_validator!:!{'composition': 'EuP', '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 | EuP | # generated using pymatgen
data_EuP
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.15768300
_cell_length_b 4.15767900
_cell_length_c 4.15768000
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural EuP... | 8 |
mp-1009084 | # generated using pymatgen
data_BeSnAs2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.65578659
_cell_length_b 5.65578659
_cell_length_c 11.35919348
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | -0.007537 | 3.188014 | cif-generation/relaxation | cif_generation_rubric_validator!:!{'composition': 'BeSnAs2', '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|>... | 0.7035 | 0 | 122 | BeSnAs2 | # generated using pymatgen
data_BeSnAs2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.94634900
_cell_length_b 6.94635100
_cell_length_c 6.94635000
_cell_angle_alpha 131.95380000
_cell_angle_beta 131.95380000
_cell_angle_gamma 70.30200000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 16 |
mp-1080525 | # generated using pymatgen
data_FeB
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.93164991
_cell_length_b 2.93164991
_cell_length_c 7.76109000
_cell_angle_alpha 100.88661566
_cell_angle_beta 100.88661566
_cell_angle_gamma 90.00016913
_symmetry_Int_Tables_number 1
_chemical_formula_structural F... | -0.251127 | 4.317101 | cif-generation/relaxation | cif_generation_rubric_validator!:!{'composition': 'FeB', '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 | 141 | FeB | # generated using pymatgen
data_FeB
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.76109700
_cell_length_b 7.76109700
_cell_length_c 7.76109000
_cell_angle_alpha 158.22650000
_cell_angle_beta 158.22650000
_cell_angle_gamma 30.98360000
_symmetry_Int_Tables_number 1
_chemical_formula_structural F... | 7 |
mp-21475 | # generated using pymatgen
data_SmInCu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.23316914
_cell_length_b 4.75343200
_cell_length_c 4.75343200
_cell_angle_alpha 90.00000000
_cell_angle_beta 125.26434886
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | -0.415002 | 1.724251 | cif-generation/relaxation | cif_generation_rubric_validator!:!{'composition': 'SmInCu2', '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 | 0.016276 | 225 | SmInCu2 | # generated using pymatgen
data_SmInCu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.75343200
_cell_length_b 4.75343400
_cell_length_c 4.75343000
_cell_angle_alpha 60.00000000
_cell_angle_beta 59.99990000
_cell_angle_gamma 59.99990000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 2 |
mp-1001606 | # generated using pymatgen
data_LuFeC2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.47135000
_cell_length_b 4.53188299
_cell_length_c 5.89870723
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | -0.45727 | 2.751517 | cif-generation/relaxation | cif_generation_rubric_validator!:!{'composition': 'LuFeC2', '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 | 38 | LuFeC2 | # generated using pymatgen
data_LuFeC2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.71930000
_cell_length_b 3.71929600
_cell_length_c 3.47135000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 104.93100000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 7 |
mp-1272824 | # generated using pymatgen
data_KCoO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.49269300
_cell_length_b 6.51227200
_cell_length_c 6.92328000
_cell_angle_alpha 103.62410000
_cell_angle_beta 106.61180000
_cell_angle_gamma 104.05180000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | -1.570592 | 5.175087 | cif-generation/relaxation | cif_generation_rubric_validator!:!{'composition': 'KCoO2', '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|>... | 1.3487 | 0.073549 | 2 | KCoO2 | # generated using pymatgen
data_KCoO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.51227200
_cell_length_b 6.49269300
_cell_length_c 6.92328000
_cell_angle_alpha 73.38820000
_cell_angle_beta 76.37590000
_cell_angle_gamma 104.05180000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 3 |
mp-20952 | # generated using pymatgen
data_TiNiSb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.93919899
_cell_length_b 5.93919899
_cell_length_c 5.93919899
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | -0.664174 | 4.402121 | cif-generation/relaxation | cif_generation_rubric_validator!:!{'composition': 'TiNiSb', 'formation_energy_per_atom': 0.1},1.234!:!cif-generation/relaxation | [
{
"content": "A conversation between User and Assistant. The user asks a question, and the Assistant solves it. The assistant makes reasoning process and then provides the user with the answer. The reasoning process and answer are enclosed within <|think_start|> <|think_end|> and <|answer_start|> <|answer_end|>... | 0 | 0 | 216 | TiNiSb | # generated using pymatgen
data_TiNiSb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.19964900
_cell_length_b 4.19965100
_cell_length_c 4.19965000
_cell_angle_alpha 59.99990000
_cell_angle_beta 59.99990000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 18 |
mp-867344 | # generated using pymatgen
data_Er2NiOs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.72473540
_cell_length_b 6.72473540
_cell_length_c 6.72473540
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.037176 | 2.975119 | cif-generation/relaxation | cif_generation_rubric_validator!:!{'composition': 'Er2NiOs', '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 | 0.047857 | 225 | Er2NiOs | # generated using pymatgen
data_Er2NiOs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.75510200
_cell_length_b 4.75510600
_cell_length_c 4.75511000
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 2 |
mp-1084847 | # generated using pymatgen
data_TbTe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.35467691
_cell_length_b 26.05716472
_cell_length_c 4.35588000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | -1.013837 | 2.164283 | cif-generation/relaxation | cif_generation_rubric_validator!:!{'composition': 'TbTe3', 'formation_energy_per_atom': 0.1},1.234!:!cif-generation/relaxation | [
{
"content": "A conversation between User and Assistant. The user asks a question, and the Assistant solves it. The assistant makes reasoning process and then provides the user with the answer. The reasoning process and answer are enclosed within <|think_start|> <|think_end|> and <|answer_start|> <|answer_end|>... | 0 | 0 | 63 | TbTe3 | # generated using pymatgen
data_TbTe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 13.20927000
_cell_length_b 13.20926600
_cell_length_c 4.35588000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 161.02480000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 3 |
mp-864981 | # generated using pymatgen
data_Dy2AgIr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.03505109
_cell_length_b 7.03505109
_cell_length_c 7.03505109
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | -0.324869 | 4.689836 | cif-generation/relaxation | cif_generation_rubric_validator!:!{'composition': 'Dy2AgIr', '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 | 0.017709 | 225 | Dy2AgIr | # generated using pymatgen
data_Dy2AgIr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.97453300
_cell_length_b 4.97453400
_cell_length_c 4.97453000
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 2 |
mp-21405 | # generated using pymatgen
data_InSe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.70273553
_cell_length_b 4.14491457
_cell_length_c 5.23059000
_cell_angle_alpha 90.00000000
_cell_angle_beta 109.75414873
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | -0.570665 | 1.436823 | cif-generation/relaxation | cif_generation_rubric_validator!:!{'composition': 'InSe', '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|>... | 1.0755 | 0.036336 | 12 | InSe | # generated using pymatgen
data_InSe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.20754200
_cell_length_b 6.20754300
_cell_length_c 5.23059000
_cell_angle_alpha 71.42220000
_cell_angle_beta 71.42220000
_cell_angle_gamma 39.00660000
_symmetry_Int_Tables_number 1
_chemical_formula_structural In... | 13 |
mp-554134 | # generated using pymatgen
data_SnS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 22.77401000
_cell_length_b 5.82492931
_cell_length_c 5.88606453
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sn... | -0.860918 | 0.407385 | cif-generation/relaxation | cif_generation_rubric_validator!:!{'composition': 'SnS', '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|>... | 1.6279 | 0.048155 | 39 | SnS | # generated using pymatgen
data_SnS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.14052000
_cell_length_b 4.14051600
_cell_length_c 22.77401000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.59820000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sn... | 10 |
mp-1186673 | # generated using pymatgen
data_PmZnAg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.98502847
_cell_length_b 6.98502847
_cell_length_c 6.98502847
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.041752 | 7.317108 | cif-generation/relaxation | cif_generation_rubric_validator!:!{'composition': 'PmZnAg2', '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 | 0.031831 | 225 | PmZnAg2 | # generated using pymatgen
data_PmZnAg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.93916200
_cell_length_b 4.93916100
_cell_length_c 4.93916000
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 2 |
mp-13032 | # generated using pymatgen
data_MgS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.69813566
_cell_length_b 5.69813566
_cell_length_c 5.69813566
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgS... | -1.577152 | -0.2511 | cif-generation/relaxation | cif_generation_rubric_validator!:!{'composition': 'MgS', '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|>... | 3.5792 | 0.015744 | 216 | MgS | # generated using pymatgen
data_MgS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.02918700
_cell_length_b 4.02918800
_cell_length_c 4.02919000
_cell_angle_alpha 60.00010000
_cell_angle_beta 60.00010000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgS... | 16 |
mp-605252 | # generated using pymatgen
data_DyGaCo
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.01130000
_cell_length_b 4.39395000
_cell_length_c 6.90190000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | -0.167645 | 2.785885 | cif-generation/relaxation | cif_generation_rubric_validator!:!{'composition': 'DyGaCo', '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 | DyGaCo | # generated using pymatgen
data_DyGaCo
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.39395000
_cell_length_b 6.90190000
_cell_length_c 7.01130000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 7 |
mp-862635 | # generated using pymatgen
data_ScSbRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.47523984
_cell_length_b 6.47523984
_cell_length_c 6.47523984
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | -1.009641 | 4.975994 | cif-generation/relaxation | cif_generation_rubric_validator!:!{'composition': 'ScSbRh2', '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 | 0.026813 | 225 | ScSbRh2 | # generated using pymatgen
data_ScSbRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.57868600
_cell_length_b 4.57868200
_cell_length_c 4.57869000
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 2 |
mp-1038 | # generated using pymatgen
data_MgCu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.01897926
_cell_length_b 7.01897926
_cell_length_c 7.01897926
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural M... | -0.404967 | 6.481404 | cif-generation/relaxation | cif_generation_rubric_validator!:!{'composition': 'MgCu2', 'formation_energy_per_atom': 0.1},1.234!:!cif-generation/relaxation | [
{
"content": "A conversation between User and Assistant. The user asks a question, and the Assistant solves it. The assistant makes reasoning process and then provides the user with the answer. The reasoning process and answer are enclosed within <|think_start|> <|think_end|> and <|answer_start|> <|answer_end|>... | 0 | 0 | 227 | MgCu2 | # generated using pymatgen
data_MgCu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.96317100
_cell_length_b 4.96317000
_cell_length_c 4.96317000
_cell_angle_alpha 59.99990000
_cell_angle_beta 59.99990000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural M... | 4 |
mp-556012 | # generated using pymatgen
data_NaCSN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 14.35044000
_cell_length_b 4.11697000
_cell_length_c 5.79366000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | -2.234238 | 0.966008 | cif-generation/relaxation | cif_generation_rubric_validator!:!{'composition': 'NaCSN', '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|>... | 4.0391 | 0.059414 | 62 | NaCSN | # generated using pymatgen
data_NaCSN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.11697000
_cell_length_b 5.79366000
_cell_length_c 14.35044000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 13 |
mp-1186367 | # generated using pymatgen
data_Pa
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.17305050
_cell_length_b 3.17305050
_cell_length_c 5.66730000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pa
... | -1.48694 | -0.487822 | cif-generation/relaxation | cif_generation_rubric_validator!:!{'composition': 'Pa', '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 | 0.028192 | 194 | Pa | # generated using pymatgen
data_Pa
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.17305000
_cell_length_b 3.17305100
_cell_length_c 5.66730000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00010000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pa
... | 5 |
mp-1080821 | # generated using pymatgen
data_BaF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.67487700
_cell_length_b 4.44278000
_cell_length_c 6.99355000
_cell_angle_alpha 90.00000000
_cell_angle_beta 98.52710000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba... | -2.472935 | -0.135703 | cif-generation/relaxation | cif_generation_rubric_validator!:!{'composition': 'BaF3', '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|>... | 0.8789 | 0 | 11 | BaF3 | # generated using pymatgen
data_BaF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.44278000
_cell_length_b 4.67487700
_cell_length_c 6.99355000
_cell_angle_alpha 81.47290000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba... | 13 |
mp-11225 | # generated using pymatgen
data_TbAl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.86336000
_cell_length_b 11.48366000
_cell_length_c 5.63846000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural T... | -0.422552 | 2.574414 | cif-generation/relaxation | cif_generation_rubric_validator!:!{'composition': 'TbAl', '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 | 57 | TbAl | # generated using pymatgen
data_TbAl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.63846000
_cell_length_b 5.86336000
_cell_length_c 11.48366000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural T... | 7 |
mp-1095253 | # generated using pymatgen
data_ScGePt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.65505000
_cell_length_b 4.25745000
_cell_length_c 7.50221000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | -1.319787 | 2.810045 | cif-generation/relaxation | cif_generation_rubric_validator!:!{'composition': 'ScGePt', '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 | ScGePt | # generated using pymatgen
data_ScGePt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.25745000
_cell_length_b 6.65505000
_cell_length_c 7.50221000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 7 |
mp-976055 | # generated using pymatgen
data_Li3In
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.10088972
_cell_length_b 4.10088972
_cell_length_c 8.94323915
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural L... | -0.346987 | 0.247168 | cif-generation/relaxation | cif_generation_rubric_validator!:!{'composition': 'Li3In', '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 | 0.009147 | 139 | Li3In | # generated using pymatgen
data_Li3In
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.32954500
_cell_length_b 5.32954100
_cell_length_c 5.32954000
_cell_angle_alpha 134.74580000
_cell_angle_beta 134.74580000
_cell_angle_gamma 65.92540000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 5 |
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 | 2.348969 | 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 ... | 2 |
mp-862615 | # generated using pymatgen
data_Er2NiRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.72560231
_cell_length_b 6.72560231
_cell_length_c 6.72560231
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.085343 | 2.338549 | cif-generation/relaxation | cif_generation_rubric_validator!:!{'composition': 'Er2NiRu', '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 | Er2NiRu | # generated using pymatgen
data_Er2NiRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.75571600
_cell_length_b 4.75572100
_cell_length_c 4.75572000
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 2 |
mp-29678 | # generated using pymatgen
data_AgBiS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.04974230
_cell_length_b 4.04974230
_cell_length_c 19.10907177
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | -0.757333 | 0.540586 | cif-generation/relaxation | cif_generation_rubric_validator!:!{'composition': 'AgBiS2', '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|>... | 0.6481 | 0.020311 | 166 | AgBiS2 | # generated using pymatgen
data_AgBiS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.78526100
_cell_length_b 6.78526100
_cell_length_c 6.78526000
_cell_angle_alpha 34.72570000
_cell_angle_beta 34.72570000
_cell_angle_gamma 34.72570000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 8 |
mp-9025 | # generated using pymatgen
data_YSiAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.33246000
_cell_length_b 4.33246000
_cell_length_c 7.65724000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | -0.990353 | 5.520541 | cif-generation/relaxation | cif_generation_rubric_validator!:!{'composition': 'YSiAu', '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 | YSiAu | # generated using pymatgen
data_YSiAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.33246000
_cell_length_b 4.33246000
_cell_length_c 7.65724000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 1 |
mp-10106 | # generated using pymatgen
data_Ca2As
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.57239857
_cell_length_b 4.57239857
_cell_length_c 15.87619446
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.072793 | 2.511447 | cif-generation/relaxation | cif_generation_rubric_validator!:!{'composition': 'Ca2As', '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 | 0.045211 | 139 | Ca2As | # generated using pymatgen
data_Ca2As
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.57127700
_cell_length_b 8.57128000
_cell_length_c 8.57128000
_cell_angle_alpha 149.06070000
_cell_angle_beta 149.06070000
_cell_angle_gamma 44.32200000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 3 |
mp-972623 | # generated using pymatgen
data_SmHgAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.69678876
_cell_length_b 5.02110000
_cell_length_c 5.02109000
_cell_angle_alpha 90.00000000
_cell_angle_beta 125.26428210
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | -0.483635 | 0.052226 | cif-generation/relaxation | cif_generation_rubric_validator!:!{'composition': 'SmHgAu2', '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 | SmHgAu2 | # generated using pymatgen
data_SmHgAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.02110000
_cell_length_b 5.02110000
_cell_length_c 5.02109000
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 2 |
mp-33667 | # generated using pymatgen
data_LiDyS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.43987013
_cell_length_b 5.43987013
_cell_length_c 11.14264971
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | -1.98695 | 3.386781 | cif-generation/relaxation | cif_generation_rubric_validator!:!{'composition': 'LiDyS2', '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|>... | 1.9742 | 0.008396 | 141 | LiDyS2 | # generated using pymatgen
data_LiDyS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.77021300
_cell_length_b 6.77021200
_cell_length_c 6.77021000
_cell_angle_alpha 132.62470000
_cell_angle_beta 132.62470000
_cell_angle_gamma 69.24420000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 8 |
mp-19086 | # generated using pymatgen
data_BaCoO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.91431950
_cell_length_b 5.91431950
_cell_length_c 6.89389000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | -2.005068 | 5.196393 | cif-generation/relaxation | cif_generation_rubric_validator!:!{'composition': 'BaCoO2', '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|>... | 0.5262 | 0.00247 | 152 | BaCoO2 | # generated using pymatgen
data_BaCoO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.91432000
_cell_length_b 5.91431900
_cell_length_c 6.89389000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 6 |
mp-1102660 | # generated using pymatgen
data_FeCoSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.88656000
_cell_length_b 3.78062000
_cell_length_c 7.12575000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | -0.661518 | 8.521166 | cif-generation/relaxation | cif_generation_rubric_validator!:!{'composition': 'FeCoSi', '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 | 0.073687 | 62 | FeCoSi | # generated using pymatgen
data_FeCoSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.78062000
_cell_length_b 4.88656000
_cell_length_c 7.12575000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 7 |
mp-10106 | # generated using pymatgen
data_Ca2As
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.57239857
_cell_length_b 4.57239857
_cell_length_c 15.87619446
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.072793 | 2.093107 | cif-generation/relaxation | cif_generation_rubric_validator!:!{'composition': 'Ca2As', '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 | 0.045211 | 139 | Ca2As | # generated using pymatgen
data_Ca2As
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.57127700
_cell_length_b 8.57128000
_cell_length_c 8.57128000
_cell_angle_alpha 149.06070000
_cell_angle_beta 149.06070000
_cell_angle_gamma 44.32200000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 3 |
mp-1102532 | # generated using pymatgen
data_NbGeRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.50736000
_cell_length_b 3.87668000
_cell_length_c 7.50788000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | -0.822344 | 3.534229 | cif-generation/relaxation | cif_generation_rubric_validator!:!{'composition': 'NbGeRh', '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 | NbGeRh | # generated using pymatgen
data_NbGeRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.87668000
_cell_length_b 6.50736000
_cell_length_c 7.50788000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 7 |
mp-755523 | # generated using pymatgen
data_TaS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.37290880
_cell_length_b 3.37290880
_cell_length_c 38.39297714
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | -1.23795 | 0.916553 | cif-generation/relaxation | cif_generation_rubric_validator!:!{'composition': 'TaS2', '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 | 0.020808 | 166 | TaS2 | # generated using pymatgen
data_TaS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.94497000
_cell_length_b 12.94497000
_cell_length_c 12.94497000
_cell_angle_alpha 14.97140000
_cell_angle_beta 14.97140000
_cell_angle_gamma 14.97140000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 15 |
mp-1273655 | # generated using pymatgen
data_MnOF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.52449800
_cell_length_b 5.52812000
_cell_length_c 5.80079100
_cell_angle_alpha 94.44040000
_cell_angle_beta 94.16030000
_cell_angle_gamma 116.60680000
_symmetry_Int_Tables_number 1
_chemical_formula_structural M... | -2.526726 | -0.598369 | cif-generation/relaxation | cif_generation_rubric_validator!:!{'composition': 'MnOF', '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|>... | 1.9869 | 0.029584 | 74 | MnOF | # generated using pymatgen
data_MnOF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.52449800
_cell_length_b 5.80079100
_cell_length_c 5.52812000
_cell_angle_alpha 85.55960000
_cell_angle_beta 116.60680000
_cell_angle_gamma 85.83970000
_symmetry_Int_Tables_number 1
_chemical_formula_structural M... | 15 |
mp-1184740 | # generated using pymatgen
data_HoErHg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.40624772
_cell_length_b 7.40624772
_cell_length_c 7.40624772
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.000623 | 4.226761 | cif-generation/relaxation | cif_generation_rubric_validator!:!{'composition': 'HoErHg2', '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 | 0.006407 | 225 | HoErHg2 | # generated using pymatgen
data_HoErHg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.23700400
_cell_length_b 5.23700600
_cell_length_c 5.23701000
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00010000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 2 |
mp-22179 | # generated using pymatgen
data_YTiSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.03717000
_cell_length_b 4.03717000
_cell_length_c 7.59514000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y... | -0.715587 | 0.286434 | cif-generation/relaxation | cif_generation_rubric_validator!:!{'composition': 'YTiSi', '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 | YTiSi | # generated using pymatgen
data_YTiSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.03717000
_cell_length_b 4.03717000
_cell_length_c 7.59514000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y... | 9 |
mp-780415 | # generated using pymatgen
data_NaEuO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.09557933
_cell_length_b 3.51929692
_cell_length_c 5.92029400
_cell_angle_alpha 90.00000000
_cell_angle_beta 110.07217638
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | -3.671462 | 2.101639 | cif-generation/relaxation | cif_generation_rubric_validator!:!{'composition': 'NaEuO2', '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 | 0.02067 | 166 | NaEuO2 | # generated using pymatgen
data_NaEuO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.92029400
_cell_length_b 5.92029500
_cell_length_c 5.92029000
_cell_angle_alpha 34.58180000
_cell_angle_beta 34.58170000
_cell_angle_gamma 34.58170000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 8 |
mp-2039 | # generated using pymatgen
data_ScMn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.89553900
_cell_length_b 4.89553900
_cell_length_c 8.04779000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | -0.303219 | 5.285855 | cif-generation/relaxation | cif_generation_rubric_validator!:!{'composition': 'ScMn2', '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 | ScMn2 | # generated using pymatgen
data_ScMn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.89554000
_cell_length_b 4.89553800
_cell_length_c 8.04779000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 4 |
mp-1227096 | # generated using pymatgen
data_CaGaCu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.08492626
_cell_length_b 4.46279244
_cell_length_c 7.22042000
_cell_angle_alpha 90.00000000
_cell_angle_beta 132.30690852
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | -0.1614 | 4.153143 | cif-generation/relaxation | cif_generation_rubric_validator!:!{'composition': 'CaGaCu', '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 | 0.004005 | 12 | CaGaCu | # generated using pymatgen
data_CaGaCu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.51412400
_cell_length_b 5.51412400
_cell_length_c 7.22042000
_cell_angle_alpha 52.00980000
_cell_angle_beta 52.00980000
_cell_angle_gamma 47.74080000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 7 |
mp-2083 | # generated using pymatgen
data_Sn2Ir
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.55358400
_cell_length_b 4.55358550
_cell_length_c 4.55358700
_cell_angle_alpha 60.00013269
_cell_angle_beta 60.00006538
_cell_angle_gamma 60.00003269
_symmetry_Int_Tables_number 1
_chemical_formula_structural S... | -0.137673 | 5.658442 | cif-generation/relaxation | cif_generation_rubric_validator!:!{'composition': 'Sn2Ir', '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 | Sn2Ir | # generated using pymatgen
data_Sn2Ir
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.55358400
_cell_length_b 4.55358700
_cell_length_c 4.55359000
_cell_angle_alpha 60.00010000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural S... | 18 |
mp-977357 | # generated using pymatgen
data_Ta2ReRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.51202318
_cell_length_b 4.51203500
_cell_length_c 6.38097884
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | -0.732803 | 1.239341 | cif-generation/relaxation | cif_generation_rubric_validator!:!{'composition': 'Ta2ReRu', '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 | Ta2ReRu | # generated using pymatgen
data_Ta2ReRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.51203000
_cell_length_b 4.51203500
_cell_length_c 4.51203000
_cell_angle_alpha 60.00000000
_cell_angle_beta 59.99990000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 2 |
mp-30648 | # generated using pymatgen
data_LiMg2Ga
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.67912984
_cell_length_b 6.67912984
_cell_length_c 6.67912984
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | -0.155203 | 0.763093 | cif-generation/relaxation | cif_generation_rubric_validator!:!{'composition': 'LiMg2Ga', '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 | 0.005487 | 225 | LiMg2Ga | # generated using pymatgen
data_LiMg2Ga
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.72285400
_cell_length_b 4.72286000
_cell_length_c 4.72286000
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 2 |
mp-862950 | # generated using pymatgen
data_PmPd2Pb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.00410197
_cell_length_b 7.00410197
_cell_length_c 7.00410197
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | -0.792408 | 6.619892 | cif-generation/relaxation | cif_generation_rubric_validator!:!{'composition': 'PmPd2Pb', '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 | PmPd2Pb | # generated using pymatgen
data_PmPd2Pb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.95264700
_cell_length_b 4.95264700
_cell_length_c 4.95265000
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 2 |
mp-1105559 | # generated using pymatgen
data_YGaPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.40792000
_cell_length_b 7.18460000
_cell_length_c 5.61931000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | -1.07517 | 2.859138 | cif-generation/relaxation | cif_generation_rubric_validator!:!{'composition': 'YGaPd2', '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 | YGaPd2 | # generated using pymatgen
data_YGaPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.61931000
_cell_length_b 7.18460000
_cell_length_c 7.40792000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 7 |
mp-1188587 | # generated using pymatgen
data_ErWC2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.69895000
_cell_length_b 3.35267000
_cell_length_c 10.77417000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | -0.575966 | 0.748995 | cif-generation/relaxation | cif_generation_rubric_validator!:!{'composition': 'ErWC2', '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 | ErWC2 | # generated using pymatgen
data_ErWC2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.35267000
_cell_length_b 5.69895000
_cell_length_c 10.77417000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 11 |
mp-1186419 | # generated using pymatgen
data_PaZnRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.64751550
_cell_length_b 4.64751550
_cell_length_c 11.38404114
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | -0.595005 | 6.456834 | cif-generation/relaxation | cif_generation_rubric_validator!:!{'composition': 'PaZnRh2', '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 | PaZnRh2 | # generated using pymatgen
data_PaZnRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.64752000
_cell_length_b 4.64751600
_cell_length_c 4.64751000
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 2 |
mp-1190048 | # generated using pymatgen
data_UGaPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.59182000
_cell_length_b 6.95920000
_cell_length_c 5.70528000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | -0.623174 | 3.951488 | cif-generation/relaxation | cif_generation_rubric_validator!:!{'composition': 'UGaPd2', '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 | 0.063312 | 62 | UGaPd2 | # generated using pymatgen
data_UGaPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.70528000
_cell_length_b 6.95920000
_cell_length_c 7.59182000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 7 |
mp-1183792 | # generated using pymatgen
data_DyLuHg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.38717000
_cell_length_b 7.38717000
_cell_length_c 7.38717000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.128008 | 3.075285 | cif-generation/relaxation | cif_generation_rubric_validator!:!{'composition': 'DyLuHg2', '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 | 0.004347 | 225 | DyLuHg2 | # generated using pymatgen
data_DyLuHg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.22351900
_cell_length_b 5.22351500
_cell_length_c 5.22352000
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 2 |
mp-1156 | # generated using pymatgen
data_GaSb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.21906165
_cell_length_b 6.21906165
_cell_length_c 6.21906165
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ga... | -0.005984 | 2.96072 | cif-generation/relaxation | cif_generation_rubric_validator!:!{'composition': 'GaSb', '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|>... | 0.3655 | 0 | 216 | GaSb | # generated using pymatgen
data_GaSb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.39753900
_cell_length_b 4.39754300
_cell_length_c 4.39754000
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ga... | 16 |
mp-1080251 | # generated using pymatgen
data_CeSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.89399428
_cell_length_b 6.89399428
_cell_length_c 6.89399428
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C... | -2.198169 | 0.520395 | 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|>... | 0.8717 | 0.010729 | 225 | CeSe2 | # generated using pymatgen
data_CeSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.87479100
_cell_length_b 4.87479300
_cell_length_c 4.87479000
_cell_angle_alpha 60.00000000
_cell_angle_beta 59.99990000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C... | 18 |
mp-1187844 | # generated using pymatgen
data_Zr3Pb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.40105708
_cell_length_b 4.40105708
_cell_length_c 9.66857931
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Z... | -0.312458 | 6.067936 | cif-generation/relaxation | cif_generation_rubric_validator!:!{'composition': 'Zr3Pb', '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 | Zr3Pb | # generated using pymatgen
data_Zr3Pb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.74935100
_cell_length_b 5.74934800
_cell_length_c 5.74935000
_cell_angle_alpha 134.99250000
_cell_angle_beta 134.99250000
_cell_angle_gamma 65.54190000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 5 |
mp-1225698 | # generated using pymatgen
data_Cu3Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.81539180
_cell_length_b 4.03669280
_cell_length_c 8.09452000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C... | -0.055764 | 3.392217 | cif-generation/relaxation | cif_generation_rubric_validator!:!{'composition': 'Cu3Ni', '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 | 0.050509 | 65 | Cu3Ni | # generated using pymatgen
data_Cu3Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.46076000
_cell_length_b 2.46075600
_cell_length_c 8.09452000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 110.21230000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 2 |
mp-1206884 | # generated using pymatgen
data_KN2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.16382100
_cell_length_b 5.16100607
_cell_length_c 5.94188532
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KN2... | -1.851277 | 0.211728 | cif-generation/relaxation | cif_generation_rubric_validator!:!{'composition': 'KN2', '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 | 0.040549 | 71 | KN2 | # generated using pymatgen
data_KN2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.16382100
_cell_length_b 4.45194500
_cell_length_c 4.45195000
_cell_angle_alpha 70.84970000
_cell_angle_beta 62.11880000
_cell_angle_gamma 62.11880000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KN2... | 3 |
mp-1179094 | # generated using pymatgen
data_SrH2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.09061214
_cell_length_b 7.17147565
_cell_length_c 5.73084000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr... | -0.567054 | 1.465041 | cif-generation/relaxation | cif_generation_rubric_validator!:!{'composition': 'SrH2', '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|>... | 1.5265 | 0.044132 | 63 | SrH2 | # generated using pymatgen
data_SrH2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.12805000
_cell_length_b 4.12804900
_cell_length_c 5.73084000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.59910000
_symmetry_Int_Tables_number 1
_chemical_formula_structural S... | 11 |
mp-1699 | # generated using pymatgen
data_AlCr2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.95838029
_cell_length_b 2.95838029
_cell_length_c 8.64538980
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural A... | -0.636946 | 5.6949 | cif-generation/relaxation | cif_generation_rubric_validator!:!{'composition': 'AlCr2', '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 | AlCr2 | # generated using pymatgen
data_AlCr2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.80225700
_cell_length_b 4.80226000
_cell_length_c 4.80226000
_cell_angle_alpha 144.12010000
_cell_angle_beta 144.12020000
_cell_angle_gamma 51.64760000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 7 |
mp-865256 | # generated using pymatgen
data_LuMgZn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.76424475
_cell_length_b 6.76424475
_cell_length_c 6.76424475
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.407558 | 2.906065 | cif-generation/relaxation | cif_generation_rubric_validator!:!{'composition': 'LuMgZn2', '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 | LuMgZn2 | # generated using pymatgen
data_LuMgZn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.78304500
_cell_length_b 4.78304500
_cell_length_c 4.78304000
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 2 |
mp-20132 | # generated using pymatgen
data_InHg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.76224428
_cell_length_b 3.76224428
_cell_length_c 13.51387402
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.634465 | 1.820436 | cif-generation/relaxation | cif_generation_rubric_validator!:!{'composition': 'InHg', '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 | 0.004878 | 166 | InHg | # generated using pymatgen
data_InHg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.00098100
_cell_length_b 5.00098000
_cell_length_c 5.00098000
_cell_angle_alpha 44.19090000
_cell_angle_beta 44.19090000
_cell_angle_gamma 44.19090000
_symmetry_Int_Tables_number 1
_chemical_formula_structural In... | 8 |
mp-1183179 | # generated using pymatgen
data_AcNdMg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.00403393
_cell_length_b 8.00403393
_cell_length_c 8.00403393
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.179739 | 5.338012 | cif-generation/relaxation | cif_generation_rubric_validator!:!{'composition': 'AcNdMg2', '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 | 0.021037 | 225 | AcNdMg2 | # generated using pymatgen
data_AcNdMg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.65970500
_cell_length_b 5.65970500
_cell_length_c 5.65971000
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 2 |
mp-11489 | # generated using pymatgen
data_Li3Pd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.18267625
_cell_length_b 6.18267625
_cell_length_c 6.18267625
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural L... | -0.537799 | 0.849919 | cif-generation/relaxation | cif_generation_rubric_validator!:!{'composition': 'Li3Pd', '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 | 0.000364 | 225 | Li3Pd | # generated using pymatgen
data_Li3Pd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.37180900
_cell_length_b 4.37180800
_cell_length_c 4.37181000
_cell_angle_alpha 60.00010000
_cell_angle_beta 60.00010000
_cell_angle_gamma 60.00010000
_symmetry_Int_Tables_number 1
_chemical_formula_structural L... | 18 |
mp-864877 | # generated using pymatgen
data_Hf2CoRe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.45034629
_cell_length_b 6.45035392
_cell_length_c 4.56108211
_cell_angle_alpha 90.00000000
_cell_angle_beta 134.99988199
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | -0.956262 | 1.166786 | cif-generation/relaxation | cif_generation_rubric_validator!:!{'composition': 'Hf2CoRe', '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 | Hf2CoRe | # generated using pymatgen
data_Hf2CoRe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.56109300
_cell_length_b 4.56108800
_cell_length_c 4.56109000
_cell_angle_alpha 59.99990000
_cell_angle_beta 59.99990000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 2 |
mp-1009130 | # generated using pymatgen
data_MnN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.26025176
_cell_length_b 4.26025176
_cell_length_c 4.26025176
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnN... | -1.929664 | -0.931742 | cif-generation/relaxation | cif_generation_rubric_validator!:!{'composition': 'MnN', '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|>... | 0.0945 | 0 | 216 | MnN | # generated using pymatgen
data_MnN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.01245400
_cell_length_b 3.01245700
_cell_length_c 3.01245000
_cell_angle_alpha 60.00000000
_cell_angle_beta 59.99990000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnN... | 16 |
mp-996966 | # generated using pymatgen
data_KAgO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.04639000
_cell_length_b 3.72878000
_cell_length_c 5.93143000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K... | -1.03968 | 9.05429 | cif-generation/relaxation | cif_generation_rubric_validator!:!{'composition': 'KAgO2', '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|>... | 0.7421 | 0.026083 | 47 | KAgO2 | # generated using pymatgen
data_KAgO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.04639000
_cell_length_b 3.72878000
_cell_length_c 5.93143000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K... | 12 |
mp-7597 | # generated using pymatgen
data_NbSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.49144924
_cell_length_b 3.49144924
_cell_length_c 20.90242291
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | -0.68472 | 5.325405 | cif-generation/relaxation | cif_generation_rubric_validator!:!{'composition': 'NbSe2', '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 | 0.000949 | 160 | NbSe2 | # generated using pymatgen
data_NbSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.25321500
_cell_length_b 7.25321500
_cell_length_c 7.25321000
_cell_angle_alpha 27.85370000
_cell_angle_beta 27.85370000
_cell_angle_gamma 27.85370000
_symmetry_Int_Tables_number 1
_chemical_formula_structural N... | 15 |
mp-865461 | # generated using pymatgen
data_LuZrCo2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.47033865
_cell_length_b 6.47033865
_cell_length_c 6.47033865
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.062079 | 5.040321 | cif-generation/relaxation | cif_generation_rubric_validator!:!{'composition': 'LuZrCo2', '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 | LuZrCo2 | # generated using pymatgen
data_LuZrCo2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.57522300
_cell_length_b 4.57521800
_cell_length_c 4.57522000
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 2 |
mp-570538 | # generated using pymatgen
data_NaN3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.33575150
_cell_length_b 3.72085060
_cell_length_c 5.40860000
_cell_angle_alpha 90.00000000
_cell_angle_beta 109.22663512
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural N... | -1.459003 | -0.761914 | cif-generation/relaxation | cif_generation_rubric_validator!:!{'composition': 'NaN3', 'formation_energy_per_atom': 0.1},1.234!:!cif-generation/relaxation | [
{
"content": "A conversation between User and Assistant. The user asks a question, and the Assistant solves it. The assistant makes reasoning process and then provides the user with the answer. The reasoning process and answer are enclosed within <|think_start|> <|think_end|> and <|answer_start|> <|answer_end|>... | 4.0526 | 0.000137 | 12 | NaN3 | # generated using pymatgen
data_NaN3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.67377500
_cell_length_b 3.67377400
_cell_length_c 5.40860000
_cell_angle_alpha 73.50340000
_cell_angle_beta 73.50340000
_cell_angle_gamma 60.84960000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na... | 6 |
mp-7832 | # generated using pymatgen
data_BW
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.44872421
_cell_length_b 4.44875506
_cell_length_c 8.80736821
_cell_angle_alpha 90.00000000
_cell_angle_beta 104.62858136
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BW
... | -0.752075 | 5.994008 | cif-generation/relaxation | cif_generation_rubric_validator!:!{'composition': 'BW', '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 | 141 | BW | # generated using pymatgen
data_BW
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.80738300
_cell_length_b 8.80738300
_cell_length_c 8.80739000
_cell_angle_alpha 159.42530000
_cell_angle_beta 159.42530000
_cell_angle_gamma 29.25790000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BW... | 7 |
mp-862942 | # generated using pymatgen
data_NaPmAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.19523341
_cell_length_b 7.19523341
_cell_length_c 7.19523341
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | -0.802043 | 2.459075 | cif-generation/relaxation | cif_generation_rubric_validator!:!{'composition': 'NaPmAu2', '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 | NaPmAu2 | # generated using pymatgen
data_NaPmAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.08779600
_cell_length_b 5.08779900
_cell_length_c 5.08780000
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 2 |
mp-23192 | # generated using pymatgen
data_HgI2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.52063000
_cell_length_b 4.52063000
_cell_length_c 13.86967000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural H... | 0.443959 | 2.354505 | cif-generation/relaxation | cif_generation_rubric_validator!:!{'composition': 'HgI2', '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|>... | 1.8528 | 0.000295 | 137 | HgI2 | # generated using pymatgen
data_HgI2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.52063000
_cell_length_b 4.52063000
_cell_length_c 13.86967000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural H... | 19 |
mp-710 | # generated using pymatgen
data_SmP
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.81115391
_cell_length_b 5.81115391
_cell_length_c 5.81115391
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SmP... | -1.455939 | 5.044415 | cif-generation/relaxation | cif_generation_rubric_validator!:!{'composition': 'SmP', '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 | SmP | # generated using pymatgen
data_SmP
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.10910400
_cell_length_b 4.10910500
_cell_length_c 4.10911000
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SmP... | 8 |
mp-974527 | # generated using pymatgen
data_NdSmZn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.33362787
_cell_length_b 7.33362787
_cell_length_c 7.33362787
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.196039 | 4.669668 | cif-generation/relaxation | cif_generation_rubric_validator!:!{'composition': 'NdSmZn2', '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 | 0.000997 | 225 | NdSmZn2 | # generated using pymatgen
data_NdSmZn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.18565700
_cell_length_b 5.18565700
_cell_length_c 5.18566000
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 2 |
mp-1105841 | # generated using pymatgen
data_Dy3Ru
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.30288000
_cell_length_b 9.20556000
_cell_length_c 6.30760000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural D... | 0.175367 | 4.299262 | cif-generation/relaxation | cif_generation_rubric_validator!:!{'composition': 'Dy3Ru', '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 | Dy3Ru | # generated using pymatgen
data_Dy3Ru
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.30760000
_cell_length_b 7.30288000
_cell_length_c 9.20556000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural D... | 14 |
mp-1038873 | # generated using pymatgen
data_Ce2Mg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.13697800
_cell_length_b 3.13697800
_cell_length_c 18.06157000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.417351 | 1.680661 | cif-generation/relaxation | cif_generation_rubric_validator!:!{'composition': 'Ce2Mg', '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 | 0.077478 | 187 | Ce2Mg | # generated using pymatgen
data_Ce2Mg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.13698000
_cell_length_b 3.13697600
_cell_length_c 18.06157000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 5 |
mp-996994 | # generated using pymatgen
data_FeAuO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.35637000
_cell_length_b 6.20264200
_cell_length_c 7.16548071
_cell_angle_alpha 115.64321551
_cell_angle_beta 104.39210552
_cell_angle_gamma 90.00180000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | -1.536024 | 4.127509 | cif-generation/relaxation | cif_generation_rubric_validator!:!{'composition': 'FeAuO2', '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|>... | 0.5844 | 0.006997 | 166 | FeAuO2 | # generated using pymatgen
data_FeAuO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.35637000
_cell_length_b 6.20264200
_cell_length_c 7.16578000
_cell_angle_alpha 64.35180000
_cell_angle_beta 75.60690000
_cell_angle_gamma 89.99820000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 6 |
mp-1207799 | # generated using pymatgen
data_VCoAs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.01014000
_cell_length_b 3.72876000
_cell_length_c 6.95254000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural V... | -0.029791 | 3.492734 | cif-generation/relaxation | cif_generation_rubric_validator!:!{'composition': 'VCoAs', '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 | VCoAs | # generated using pymatgen
data_VCoAs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.72876000
_cell_length_b 6.01014000
_cell_length_c 6.95254000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural V... | 7 |
mp-982009 | # generated using pymatgen
data_Pr2CdSn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.51492279
_cell_length_b 5.49345830
_cell_length_c 5.49344400
_cell_angle_alpha 90.00000000
_cell_angle_beta 125.26435110
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | -0.544608 | 1.566551 | cif-generation/relaxation | cif_generation_rubric_validator!:!{'composition': 'Pr2CdSn', '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 | 0.033678 | 225 | Pr2CdSn | # generated using pymatgen
data_Pr2CdSn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.49345000
_cell_length_b 5.49344400
_cell_length_c 5.49345000
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00010000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 2 |
mp-31100 | # generated using pymatgen
data_CeIr3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.22705848
_cell_length_b 5.32726503
_cell_length_c 9.37028400
_cell_angle_alpha 90.00000000
_cell_angle_beta 109.16194048
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | -0.513831 | 5.53863 | cif-generation/relaxation | cif_generation_rubric_validator!:!{'composition': 'CeIr3', '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 | 0.007335 | 166 | CeIr3 | # generated using pymatgen
data_CeIr3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.37028500
_cell_length_b 9.37028400
_cell_length_c 9.37028000
_cell_angle_alpha 33.02960000
_cell_angle_beta 33.02970000
_cell_angle_gamma 33.02960000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C... | 4 |
mp-864840 | # generated using pymatgen
data_NbZnRu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.21020538
_cell_length_b 6.21020538
_cell_length_c 6.21020538
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.056263 | 5.593415 | cif-generation/relaxation | cif_generation_rubric_validator!:!{'composition': 'NbZnRu2', '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 | NbZnRu2 | # generated using pymatgen
data_NbZnRu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.39128000
_cell_length_b 4.39127500
_cell_length_c 4.39128000
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 2 |
mp-20881 | # generated using pymatgen
data_LaNiBN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.77950000
_cell_length_b 3.77950000
_cell_length_c 7.30743000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | -1.151338 | 1.124329 | cif-generation/relaxation | cif_generation_rubric_validator!:!{'composition': 'LaNiBN', '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 | LaNiBN | # generated using pymatgen
data_LaNiBN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.77950000
_cell_length_b 3.77950000
_cell_length_c 7.30743000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 10 |
mp-19128 | # generated using pymatgen
data_CoO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.26947000
_cell_length_b 5.28898000
_cell_length_c 5.64627000
_cell_angle_alpha 90.00060000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CoO... | -1.512441 | -0.296317 | cif-generation/relaxation | cif_generation_rubric_validator!:!{'composition': 'CoO', '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|>... | 0.7067 | 0.000413 | 186 | CoO | # generated using pymatgen
data_CoO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.26947000
_cell_length_b 5.28898000
_cell_length_c 5.64627000
_cell_angle_alpha 90.00060000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CoO... | 16 |
mp-7025 | # generated using pymatgen
data_RbTeAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.78375650
_cell_length_b 4.78375650
_cell_length_c 10.69767000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | -0.920141 | 6.778378 | cif-generation/relaxation | cif_generation_rubric_validator!:!{'composition': 'RbTeAu', '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|>... | 0.0458 | 0.008438 | 194 | RbTeAu | # generated using pymatgen
data_RbTeAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.78376000
_cell_length_b 4.78375300
_cell_length_c 10.69767000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 1 |
mp-504594 | # generated using pymatgen
data_ZrBr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.53476920
_cell_length_b 3.53476920
_cell_length_c 29.04338018
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | -0.34371 | 3.58935 | cif-generation/relaxation | cif_generation_rubric_validator!:!{'composition': 'ZrBr', '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 | ZrBr | # generated using pymatgen
data_ZrBr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.89389200
_cell_length_b 9.89389100
_cell_length_c 9.89389000
_cell_angle_alpha 20.58040000
_cell_angle_beta 20.58040000
_cell_angle_gamma 20.58040000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zr... | 15 |
mp-867113 | # generated using pymatgen
data_Ca2AsAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.27710867
_cell_length_b 7.27710867
_cell_length_c 7.27710867
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | -0.458281 | 1.473705 | cif-generation/relaxation | cif_generation_rubric_validator!:!{'composition': 'Ca2AsAu', '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|>... | 0.3167 | 0.023064 | 225 | Ca2AsAu | # generated using pymatgen
data_Ca2AsAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.14568900
_cell_length_b 5.14568800
_cell_length_c 5.14569000
_cell_angle_alpha 60.00010000
_cell_angle_beta 60.00010000
_cell_angle_gamma 60.00010000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 2 |
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