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-690760 | # generated using pymatgen
data_TiH
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.94650000
_cell_length_b 2.94650000
_cell_length_c 4.60000000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiH... | -1.090051 | 0.374802 | cif-generation/relaxation | cif_generation_rubric_validator!:!{'composition': 'TiH', 'formation_energy_per_atom': 0.1},1.234!:!cif-generation/relaxation | [
{
"content": "A conversation between User and Assistant. The user asks a question, and the Assistant solves it. The assistant makes reasoning process and then provides the user with the answer. The reasoning process and answer are enclosed within <|think_start|> <|think_end|> and <|answer_start|> <|answer_end|>... | 0 | 0.001663 | 131 | TiH | # generated using pymatgen
data_TiH
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.94650000
_cell_length_b 2.94650000
_cell_length_c 4.60000000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiH... | 16 |
mp-976260 | # generated using pymatgen
data_LiTm2Au
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.12102906
_cell_length_b 7.12102906
_cell_length_c 7.12102906
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | -0.424589 | 1.21335 | cif-generation/relaxation | cif_generation_rubric_validator!:!{'composition': 'LiTm2Au', 'formation_energy_per_atom': 0.1},1.234!:!cif-generation/relaxation | [
{
"content": "A conversation between User and Assistant. The user asks a question, and the Assistant solves it. The assistant makes reasoning process and then provides the user with the answer. The reasoning process and answer are enclosed within <|think_start|> <|think_end|> and <|answer_start|> <|answer_end|>... | 0 | 0.064151 | 225 | LiTm2Au | # generated using pymatgen
data_LiTm2Au
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.03532400
_cell_length_b 5.03532600
_cell_length_c 5.03533000
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00010000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 2 |
mp-867125 | # generated using pymatgen
data_Al2RuPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.05727656
_cell_length_b 6.05727656
_cell_length_c 6.05727656
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | -0.912473 | 6.38112 | cif-generation/relaxation | cif_generation_rubric_validator!:!{'composition': 'Al2RuPt', 'formation_energy_per_atom': 0.1},1.234!:!cif-generation/relaxation | [
{
"content": "A conversation between User and Assistant. The user asks a question, and the Assistant solves it. The assistant makes reasoning process and then provides the user with the answer. The reasoning process and answer are enclosed within <|think_start|> <|think_end|> and <|answer_start|> <|answer_end|>... | 0 | 0 | 225 | Al2RuPt | # generated using pymatgen
data_Al2RuPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.28314200
_cell_length_b 4.28314200
_cell_length_c 4.28314000
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 2 |
mp-1066581 | # generated using pymatgen
data_VGaFeCo
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.73797071
_cell_length_b 5.73797071
_cell_length_c 5.73797071
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | -0.258837 | 4.287163 | cif-generation/relaxation | cif_generation_rubric_validator!:!{'composition': 'VGaFeCo', 'formation_energy_per_atom': 0.1},1.234!:!cif-generation/relaxation | [
{
"content": "A conversation between User and Assistant. The user asks a question, and the Assistant solves it. The assistant makes reasoning process and then provides the user with the answer. The reasoning process and answer are enclosed within <|think_start|> <|think_end|> and <|answer_start|> <|answer_end|>... | 0 | 0.029271 | 216 | VGaFeCo | # generated using pymatgen
data_VGaFeCo
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.05735400
_cell_length_b 4.05736000
_cell_length_c 4.05736000
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 2 |
mp-567347 | # generated using pymatgen
data_Li2AgSn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.59558423
_cell_length_b 6.59558423
_cell_length_c 6.59558423
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | -0.350138 | 1.38937 | cif-generation/relaxation | cif_generation_rubric_validator!:!{'composition': 'Li2AgSn', 'formation_energy_per_atom': 0.1},1.234!:!cif-generation/relaxation | [
{
"content": "A conversation between User and Assistant. The user asks a question, and the Assistant solves it. The assistant makes reasoning process and then provides the user with the answer. The reasoning process and answer are enclosed within <|think_start|> <|think_end|> and <|answer_start|> <|answer_end|>... | 0 | 0 | 216 | Li2AgSn | # generated using pymatgen
data_Li2AgSn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.66378700
_cell_length_b 4.66378000
_cell_length_c 4.66378000
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 18 |
mp-1981 | # generated using pymatgen
data_Ba2Sn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.84096000
_cell_length_b 5.68654000
_cell_length_c 10.75003000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | -0.21204 | 1.187722 | cif-generation/relaxation | cif_generation_rubric_validator!:!{'composition': 'Ba2Sn', 'formation_energy_per_atom': 0.1},1.234!:!cif-generation/relaxation | [
{
"content": "A conversation between User and Assistant. The user asks a question, and the Assistant solves it. The assistant makes reasoning process and then provides the user with the answer. The reasoning process and answer are enclosed within <|think_start|> <|think_end|> and <|answer_start|> <|answer_end|>... | 0.0155 | 0 | 62 | Ba2Sn | # generated using pymatgen
data_Ba2Sn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.68654000
_cell_length_b 8.84096000
_cell_length_c 10.75003000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 13 |
mp-1095501 | # generated using pymatgen
data_TmSiPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.92227000
_cell_length_b 4.27097000
_cell_length_c 7.42988000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | -1.35072 | 3.348225 | cif-generation/relaxation | cif_generation_rubric_validator!:!{'composition': 'TmSiPt', 'formation_energy_per_atom': 0.1},1.234!:!cif-generation/relaxation | [
{
"content": "A conversation between User and Assistant. The user asks a question, and the Assistant solves it. The assistant makes reasoning process and then provides the user with the answer. The reasoning process and answer are enclosed within <|think_start|> <|think_end|> and <|answer_start|> <|answer_end|>... | 0 | 0 | 62 | TmSiPt | # generated using pymatgen
data_TmSiPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.27097000
_cell_length_b 6.92227000
_cell_length_c 7.42988000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 7 |
mp-1184958 | # generated using pymatgen
data_Li2TlIn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.85800664
_cell_length_b 6.85800664
_cell_length_c 6.85800664
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | -0.140474 | 1.596239 | cif-generation/relaxation | cif_generation_rubric_validator!:!{'composition': 'Li2TlIn', 'formation_energy_per_atom': 0.1},1.234!:!cif-generation/relaxation | [
{
"content": "A conversation between User and Assistant. The user asks a question, and the Assistant solves it. The assistant makes reasoning process and then provides the user with the answer. The reasoning process and answer are enclosed within <|think_start|> <|think_end|> and <|answer_start|> <|answer_end|>... | 0 | 0 | 225 | Li2TlIn | # generated using pymatgen
data_Li2TlIn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.84934700
_cell_length_b 4.84934200
_cell_length_c 4.84934000
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 2 |
mp-864894 | # generated using pymatgen
data_Be3Rh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.83198100
_cell_length_b 4.83198100
_cell_length_c 3.74555000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | -0.11919 | 9.381918 | cif-generation/relaxation | cif_generation_rubric_validator!:!{'composition': 'Be3Rh', 'formation_energy_per_atom': 0.1},1.234!:!cif-generation/relaxation | [
{
"content": "A conversation between User and Assistant. The user asks a question, and the Assistant solves it. The assistant makes reasoning process and then provides the user with the answer. The reasoning process and answer are enclosed within <|think_start|> <|think_end|> and <|answer_start|> <|answer_end|>... | 0 | 0 | 194 | Be3Rh | # generated using pymatgen
data_Be3Rh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.83198000
_cell_length_b 4.83198200
_cell_length_c 3.74555000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 5 |
mp-28253 | # generated using pymatgen
data_LiBiO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.34980480
_cell_length_b 18.63128372
_cell_length_c 4.76147196
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | -1.797385 | 1.961287 | cif-generation/relaxation | cif_generation_rubric_validator!:!{'composition': 'LiBiO2', 'formation_energy_per_atom': 0.1},1.234!:!cif-generation/relaxation | [
{
"content": "A conversation between User and Assistant. The user asks a question, and the Assistant solves it. The assistant makes reasoning process and then provides the user with the answer. The reasoning process and answer are enclosed within <|think_start|> <|think_end|> and <|answer_start|> <|answer_end|>... | 2.509 | 0.001961 | 72 | LiBiO2 | # generated using pymatgen
data_LiBiO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.98019000
_cell_length_b 9.98018900
_cell_length_c 9.98019000
_cell_angle_alpha 152.39850000
_cell_angle_beta 148.90690000
_cell_angle_gamma 42.05340000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 13 |
mp-865409 | # generated using pymatgen
data_UTc2Sn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.15217772
_cell_length_b 4.70666000
_cell_length_c 4.70666500
_cell_angle_alpha 90.00000000
_cell_angle_beta 125.26427680
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | -0.308609 | 3.722837 | cif-generation/relaxation | cif_generation_rubric_validator!:!{'composition': 'UTc2Sn', 'formation_energy_per_atom': 0.1},1.234!:!cif-generation/relaxation | [
{
"content": "A conversation between User and Assistant. The user asks a question, and the Assistant solves it. The assistant makes reasoning process and then provides the user with the answer. The reasoning process and answer are enclosed within <|think_start|> <|think_end|> and <|answer_start|> <|answer_end|>... | 0 | 0 | 225 | UTc2Sn | # generated using pymatgen
data_UTc2Sn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.70666200
_cell_length_b 4.70666800
_cell_length_c 4.70666000
_cell_angle_alpha 60.00010000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 2 |
mp-7441 | # generated using pymatgen
data_KP
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.10428000
_cell_length_b 6.61685000
_cell_length_c 11.43207000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KP
... | -0.87657 | 1.6706 | cif-generation/relaxation | cif_generation_rubric_validator!:!{'composition': 'KP', 'formation_energy_per_atom': 0.1},1.234!:!cif-generation/relaxation | [
{
"content": "A conversation between User and Assistant. The user asks a question, and the Assistant solves it. The assistant makes reasoning process and then provides the user with the answer. The reasoning process and answer are enclosed within <|think_start|> <|think_end|> and <|answer_start|> <|answer_end|>... | 1.4822 | 0 | 19 | KP | # generated using pymatgen
data_KP
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.10428000
_cell_length_b 6.61685000
_cell_length_c 11.43207000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KP
... | 7 |
mp-1183859 | # generated using pymatgen
data_CeHoMg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.63357691
_cell_length_b 7.63357691
_cell_length_c 7.63357691
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.133431 | 2.39037 | cif-generation/relaxation | cif_generation_rubric_validator!:!{'composition': 'CeHoMg2', 'formation_energy_per_atom': 0.1},1.234!:!cif-generation/relaxation | [
{
"content": "A conversation between User and Assistant. The user asks a question, and the Assistant solves it. The assistant makes reasoning process and then provides the user with the answer. The reasoning process and answer are enclosed within <|think_start|> <|think_end|> and <|answer_start|> <|answer_end|>... | 0 | 0.041312 | 225 | CeHoMg2 | # generated using pymatgen
data_CeHoMg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.39775400
_cell_length_b 5.39775800
_cell_length_c 5.39775000
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 2 |
mp-22701 | # generated using pymatgen
data_ScFeSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.53507000
_cell_length_b 4.05420000
_cell_length_c 6.66402000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | -0.765665 | 4.170785 | cif-generation/relaxation | cif_generation_rubric_validator!:!{'composition': 'ScFeSi', 'formation_energy_per_atom': 0.1},1.234!:!cif-generation/relaxation | [
{
"content": "A conversation between User and Assistant. The user asks a question, and the Assistant solves it. The assistant makes reasoning process and then provides the user with the answer. The reasoning process and answer are enclosed within <|think_start|> <|think_end|> and <|answer_start|> <|answer_end|>... | 0 | 0 | 62 | ScFeSi | # generated using pymatgen
data_ScFeSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.05420000
_cell_length_b 6.53507000
_cell_length_c 6.66402000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 7 |
mp-1019259 | # generated using pymatgen
data_SrSnHg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.00596050
_cell_length_b 5.00596050
_cell_length_c 8.30871000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.010633 | 6.024397 | cif-generation/relaxation | cif_generation_rubric_validator!:!{'composition': 'SrSnHg', 'formation_energy_per_atom': 0.1},1.234!:!cif-generation/relaxation | [
{
"content": "A conversation between User and Assistant. The user asks a question, and the Assistant solves it. The assistant makes reasoning process and then provides the user with the answer. The reasoning process and answer are enclosed within <|think_start|> <|think_end|> and <|answer_start|> <|answer_end|>... | 0 | 0 | 186 | SrSnHg | # generated using pymatgen
data_SrSnHg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.00596000
_cell_length_b 5.00596100
_cell_length_c 8.30871000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 7 |
mp-30502 | # generated using pymatgen
data_TmCd3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.20015349
_cell_length_b 10.76080261
_cell_length_c 4.85821000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.269302 | 4.029129 | cif-generation/relaxation | cif_generation_rubric_validator!:!{'composition': 'TmCd3', 'formation_energy_per_atom': 0.1},1.234!:!cif-generation/relaxation | [
{
"content": "A conversation between User and Assistant. The user asks a question, and the Assistant solves it. The assistant makes reasoning process and then provides the user with the answer. The reasoning process and answer are enclosed within <|think_start|> <|think_end|> and <|answer_start|> <|answer_end|>... | 0 | 0 | 63 | TmCd3 | # generated using pymatgen
data_TmCd3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.47374000
_cell_length_b 6.47373400
_cell_length_c 4.85821000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 112.42630000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 7 |
mp-755000 | # generated using pymatgen
data_LiTiO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.90057750
_cell_length_b 2.90057750
_cell_length_c 10.25178000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | -2.605418 | 2.932269 | cif-generation/relaxation | cif_generation_rubric_validator!:!{'composition': 'LiTiO2', 'formation_energy_per_atom': 0.1},1.234!:!cif-generation/relaxation | [
{
"content": "A conversation between User and Assistant. The user asks a question, and the Assistant solves it. The assistant makes reasoning process and then provides the user with the answer. The reasoning process and answer are enclosed within <|think_start|> <|think_end|> and <|answer_start|> <|answer_end|>... | 0 | 0.054443 | 186 | LiTiO2 | # generated using pymatgen
data_LiTiO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.90058000
_cell_length_b 2.90057500
_cell_length_c 10.25178000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00010000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 8 |
mp-1185377 | # generated using pymatgen
data_LiMg2Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.76014778
_cell_length_b 4.48033577
_cell_length_c 4.48032400
_cell_angle_alpha 90.00000000
_cell_angle_beta 125.26434981
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | -0.207222 | 0.894832 | cif-generation/relaxation | cif_generation_rubric_validator!:!{'composition': 'LiMg2Ni', 'formation_energy_per_atom': 0.1},1.234!:!cif-generation/relaxation | [
{
"content": "A conversation between User and Assistant. The user asks a question, and the Assistant solves it. The assistant makes reasoning process and then provides the user with the answer. The reasoning process and answer are enclosed within <|think_start|> <|think_end|> and <|answer_start|> <|answer_end|>... | 0 | 0.01078 | 225 | LiMg2Ni | # generated using pymatgen
data_LiMg2Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.48032800
_cell_length_b 4.48032400
_cell_length_c 4.48033000
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00010000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 2 |
mp-866158 | # generated using pymatgen
data_YLuMg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.54291215
_cell_length_b 7.54291215
_cell_length_c 7.54291215
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | -0.210688 | 2.467518 | cif-generation/relaxation | cif_generation_rubric_validator!:!{'composition': 'YLuMg2', 'formation_energy_per_atom': 0.1},1.234!:!cif-generation/relaxation | [
{
"content": "A conversation between User and Assistant. The user asks a question, and the Assistant solves it. The assistant makes reasoning process and then provides the user with the answer. The reasoning process and answer are enclosed within <|think_start|> <|think_end|> and <|answer_start|> <|answer_end|>... | 0 | 0.00314 | 225 | YLuMg2 | # generated using pymatgen
data_YLuMg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.33364200
_cell_length_b 5.33364100
_cell_length_c 5.33365000
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 2 |
mp-8936 | # generated using pymatgen
data_SnSe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.32194000
_cell_length_b 4.32194000
_cell_length_c 12.08256000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural S... | -0.692907 | 0.343206 | cif-generation/relaxation | cif_generation_rubric_validator!:!{'composition': 'SnSe', 'formation_energy_per_atom': 0.1},1.234!:!cif-generation/relaxation | [
{
"content": "A conversation between User and Assistant. The user asks a question, and the Assistant solves it. The assistant makes reasoning process and then provides the user with the answer. The reasoning process and answer are enclosed within <|think_start|> <|think_end|> and <|answer_start|> <|answer_end|>... | 1.6171 | 0.046266 | 129 | SnSe | # generated using pymatgen
data_SnSe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.32194000
_cell_length_b 4.32194000
_cell_length_c 12.08256000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural S... | 10 |
mp-13155 | # generated using pymatgen
data_Hf2Ag
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.21982268
_cell_length_b 3.21983407
_cell_length_c 12.05264666
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | -1.069396 | 1.943854 | cif-generation/relaxation | cif_generation_rubric_validator!:!{'composition': 'Hf2Ag', 'formation_energy_per_atom': 0.1},1.234!:!cif-generation/relaxation | [
{
"content": "A conversation between User and Assistant. The user asks a question, and the Assistant solves it. The assistant makes reasoning process and then provides the user with the answer. The reasoning process and answer are enclosed within <|think_start|> <|think_end|> and <|answer_start|> <|answer_end|>... | 0 | 0 | 139 | Hf2Ag | # generated using pymatgen
data_Hf2Ag
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.44206500
_cell_length_b 6.44206700
_cell_length_c 6.44207000
_cell_angle_alpha 151.05600000
_cell_angle_beta 151.05610000
_cell_angle_gamma 41.39340000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 9 |
mp-113 | # generated using pymatgen
data_Tc
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.76071850
_cell_length_b 2.76071850
_cell_length_c 4.42134000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tc
... | 0.718408 | 1.679109 | cif-generation/relaxation | cif_generation_rubric_validator!:!{'composition': 'Tc', 'formation_energy_per_atom': 0.1},1.234!:!cif-generation/relaxation | [
{
"content": "A conversation between User and Assistant. The user asks a question, and the Assistant solves it. The assistant makes reasoning process and then provides the user with the answer. The reasoning process and answer are enclosed within <|think_start|> <|think_end|> and <|answer_start|> <|answer_end|>... | 0 | 0 | 194 | Tc | # generated using pymatgen
data_Tc
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.76072000
_cell_length_b 2.76071700
_cell_length_c 4.42134000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tc
... | 5 |
mp-1185623 | # generated using pymatgen
data_MgURu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.61500452
_cell_length_b 4.61501600
_cell_length_c 6.52661679
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | -0.434072 | 2.569414 | cif-generation/relaxation | cif_generation_rubric_validator!:!{'composition': 'MgURu2', 'formation_energy_per_atom': 0.1},1.234!:!cif-generation/relaxation | [
{
"content": "A conversation between User and Assistant. The user asks a question, and the Assistant solves it. The assistant makes reasoning process and then provides the user with the answer. The reasoning process and answer are enclosed within <|think_start|> <|think_end|> and <|answer_start|> <|answer_end|>... | 0 | 0.016017 | 225 | MgURu2 | # generated using pymatgen
data_MgURu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.61501600
_cell_length_b 4.61501300
_cell_length_c 4.61501000
_cell_angle_alpha 59.99990000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 2 |
mp-1212662 | # generated using pymatgen
data_GaClO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.76936000
_cell_length_b 8.38215000
_cell_length_c 5.13711000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural G... | -1.429043 | 1.689337 | cif-generation/relaxation | cif_generation_rubric_validator!:!{'composition': 'GaClO', 'formation_energy_per_atom': 0.1},1.234!:!cif-generation/relaxation | [
{
"content": "A conversation between User and Assistant. The user asks a question, and the Assistant solves it. The assistant makes reasoning process and then provides the user with the answer. The reasoning process and answer are enclosed within <|think_start|> <|think_end|> and <|answer_start|> <|answer_end|>... | 2.6767 | 0 | 29 | GaClO | # generated using pymatgen
data_GaClO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.13711000
_cell_length_b 5.76936000
_cell_length_c 8.38215000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural G... | 13 |
mp-20279 | # generated using pymatgen
data_NbInSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.46462050
_cell_length_b 3.46462050
_cell_length_c 9.39144000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | -0.350528 | 3.109846 | cif-generation/relaxation | cif_generation_rubric_validator!:!{'composition': 'NbInSe2', 'formation_energy_per_atom': 0.1},1.234!:!cif-generation/relaxation | [
{
"content": "A conversation between User and Assistant. The user asks a question, and the Assistant solves it. The assistant makes reasoning process and then provides the user with the answer. The reasoning process and answer are enclosed within <|think_start|> <|think_end|> and <|answer_start|> <|answer_end|>... | 0 | 0 | 187 | NbInSe2 | # generated using pymatgen
data_NbInSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.46462000
_cell_length_b 3.46462100
_cell_length_c 9.39144000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 19 |
mp-1205873 | # generated using pymatgen
data_MgHg3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.08146300
_cell_length_b 5.08146300
_cell_length_c 9.06671000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.968707 | 3.761045 | cif-generation/relaxation | cif_generation_rubric_validator!:!{'composition': 'MgHg3', 'formation_energy_per_atom': 0.1},1.234!:!cif-generation/relaxation | [
{
"content": "A conversation between User and Assistant. The user asks a question, and the Assistant solves it. The assistant makes reasoning process and then provides the user with the answer. The reasoning process and answer are enclosed within <|think_start|> <|think_end|> and <|answer_start|> <|answer_end|>... | 0 | 0.028547 | 194 | MgHg3 | # generated using pymatgen
data_MgHg3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.08146000
_cell_length_b 5.08146600
_cell_length_c 9.06671000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 13 |
mp-1103314 | # generated using pymatgen
data_SrMgPb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.31702000
_cell_length_b 5.02491000
_cell_length_c 9.06608000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | -0.201918 | 2.477714 | cif-generation/relaxation | cif_generation_rubric_validator!:!{'composition': 'SrMgPb', 'formation_energy_per_atom': 0.1},1.234!:!cif-generation/relaxation | [
{
"content": "A conversation between User and Assistant. The user asks a question, and the Assistant solves it. The assistant makes reasoning process and then provides the user with the answer. The reasoning process and answer are enclosed within <|think_start|> <|think_end|> and <|answer_start|> <|answer_end|>... | 0.1046 | 0 | 62 | SrMgPb | # generated using pymatgen
data_SrMgPb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.02491000
_cell_length_b 8.31702000
_cell_length_c 9.06608000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 7 |
mp-1186926 | # generated using pymatgen
data_Ru3Rh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.47336050
_cell_length_b 5.47336050
_cell_length_c 4.32224000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.121991 | 6.526068 | cif-generation/relaxation | cif_generation_rubric_validator!:!{'composition': 'Ru3Rh', 'formation_energy_per_atom': 0.1},1.234!:!cif-generation/relaxation | [
{
"content": "A conversation between User and Assistant. The user asks a question, and the Assistant solves it. The assistant makes reasoning process and then provides the user with the answer. The reasoning process and answer are enclosed within <|think_start|> <|think_end|> and <|answer_start|> <|answer_end|>... | 0 | 0.01352 | 194 | Ru3Rh | # generated using pymatgen
data_Ru3Rh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.47336000
_cell_length_b 5.47336100
_cell_length_c 4.32224000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 5 |
mp-20192 | # generated using pymatgen
data_HfMnSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.49774000
_cell_length_b 3.67533000
_cell_length_c 7.57687000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | -1.285285 | 4.051199 | cif-generation/relaxation | cif_generation_rubric_validator!:!{'composition': 'HfMnSi', 'formation_energy_per_atom': 0.1},1.234!:!cif-generation/relaxation | [
{
"content": "A conversation between User and Assistant. The user asks a question, and the Assistant solves it. The assistant makes reasoning process and then provides the user with the answer. The reasoning process and answer are enclosed within <|think_start|> <|think_end|> and <|answer_start|> <|answer_end|>... | 0 | 0 | 62 | HfMnSi | # generated using pymatgen
data_HfMnSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.67533000
_cell_length_b 6.49774000
_cell_length_c 7.57687000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 7 |
mp-1066400 | # generated using pymatgen
data_NaN3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.79143096
_cell_length_b 3.79143096
_cell_length_c 14.94121742
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | -1.484439 | -0.435256 | cif-generation/relaxation | cif_generation_rubric_validator!:!{'composition': 'NaN3', 'formation_energy_per_atom': 0.1},1.234!:!cif-generation/relaxation | [
{
"content": "A conversation between User and Assistant. The user asks a question, and the Assistant solves it. The assistant makes reasoning process and then provides the user with the answer. The reasoning process and answer are enclosed within <|think_start|> <|think_end|> and <|answer_start|> <|answer_end|>... | 4.2042 | 0.002334 | 160 | NaN3 | # generated using pymatgen
data_NaN3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.44022800
_cell_length_b 5.44022900
_cell_length_c 5.44023000
_cell_angle_alpha 40.78660000
_cell_angle_beta 40.78660000
_cell_angle_gamma 40.78660000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na... | 19 |
mp-862981 | # generated using pymatgen
data_Er2CdIn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.44752816
_cell_length_b 7.44752816
_cell_length_c 7.44752816
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | -0.321696 | 1.962953 | cif-generation/relaxation | cif_generation_rubric_validator!:!{'composition': 'Er2CdIn', 'formation_energy_per_atom': 0.1},1.234!:!cif-generation/relaxation | [
{
"content": "A conversation between User and Assistant. The user asks a question, and the Assistant solves it. The assistant makes reasoning process and then provides the user with the answer. The reasoning process and answer are enclosed within <|think_start|> <|think_end|> and <|answer_start|> <|answer_end|>... | 0 | 0 | 225 | Er2CdIn | # generated using pymatgen
data_Er2CdIn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.26619700
_cell_length_b 5.26619600
_cell_length_c 5.26620000
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 2 |
mp-1213048 | # generated using pymatgen
data_ErAsSe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 17.44717000
_cell_length_b 3.89399000
_cell_length_c 3.91365000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | -0.85424 | 3.483014 | cif-generation/relaxation | cif_generation_rubric_validator!:!{'composition': 'ErAsSe', 'formation_energy_per_atom': 0.1},1.234!:!cif-generation/relaxation | [
{
"content": "A conversation between User and Assistant. The user asks a question, and the Assistant solves it. The assistant makes reasoning process and then provides the user with the answer. The reasoning process and answer are enclosed within <|think_start|> <|think_end|> and <|answer_start|> <|answer_end|>... | 0.5007 | 0 | 62 | ErAsSe | # generated using pymatgen
data_ErAsSe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.89399000
_cell_length_b 3.91365000
_cell_length_c 17.44717000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 3 |
mp-1127 | # generated using pymatgen
data_SmPt2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.76731438
_cell_length_b 7.76731438
_cell_length_c 7.76731438
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural S... | -1.210026 | 4.329123 | cif-generation/relaxation | cif_generation_rubric_validator!:!{'composition': 'SmPt2', 'formation_energy_per_atom': 0.1},1.234!:!cif-generation/relaxation | [
{
"content": "A conversation between User and Assistant. The user asks a question, and the Assistant solves it. The assistant makes reasoning process and then provides the user with the answer. The reasoning process and answer are enclosed within <|think_start|> <|think_end|> and <|answer_start|> <|answer_end|>... | 0 | 0 | 227 | SmPt2 | # generated using pymatgen
data_SmPt2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.49232100
_cell_length_b 5.49232100
_cell_length_c 5.49232000
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural S... | 4 |
mp-1136 | # generated using pymatgen
data_Na3As
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.09822600
_cell_length_b 5.09822600
_cell_length_c 9.07618000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | -0.367878 | 1.299717 | cif-generation/relaxation | cif_generation_rubric_validator!:!{'composition': 'Na3As', 'formation_energy_per_atom': 0.1},1.234!:!cif-generation/relaxation | [
{
"content": "A conversation between User and Assistant. The user asks a question, and the Assistant solves it. The assistant makes reasoning process and then provides the user with the answer. The reasoning process and answer are enclosed within <|think_start|> <|think_end|> and <|answer_start|> <|answer_end|>... | 0.0922 | 0.001103 | 194 | Na3As | # generated using pymatgen
data_Na3As
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.09823000
_cell_length_b 5.09822200
_cell_length_c 9.07618000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 13 |
mp-22463 | # generated using pymatgen
data_TiInNi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.12633488
_cell_length_b 6.12633488
_cell_length_c 6.12633488
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | -0.327487 | 2.607258 | cif-generation/relaxation | cif_generation_rubric_validator!:!{'composition': 'TiInNi2', 'formation_energy_per_atom': 0.1},1.234!:!cif-generation/relaxation | [
{
"content": "A conversation between User and Assistant. The user asks a question, and the Assistant solves it. The assistant makes reasoning process and then provides the user with the answer. The reasoning process and answer are enclosed within <|think_start|> <|think_end|> and <|answer_start|> <|answer_end|>... | 0 | 0.031895 | 225 | TiInNi2 | # generated using pymatgen
data_TiInNi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.33197100
_cell_length_b 4.33196800
_cell_length_c 4.33197000
_cell_angle_alpha 60.00010000
_cell_angle_beta 60.00010000
_cell_angle_gamma 60.00010000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 2 |
mp-1178161 | # generated using pymatgen
data_HoCuO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.53243400
_cell_length_b 3.53243400
_cell_length_c 11.50141000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | -2.656207 | 5.20177 | cif-generation/relaxation | cif_generation_rubric_validator!:!{'composition': 'HoCuO2', 'formation_energy_per_atom': 0.1},1.234!:!cif-generation/relaxation | [
{
"content": "A conversation between User and Assistant. The user asks a question, and the Assistant solves it. The assistant makes reasoning process and then provides the user with the answer. The reasoning process and answer are enclosed within <|think_start|> <|think_end|> and <|answer_start|> <|answer_end|>... | 2.5433 | 0.003359 | 194 | HoCuO2 | # generated using pymatgen
data_HoCuO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.53243000
_cell_length_b 3.53243800
_cell_length_c 11.50141000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 19 |
mp-637736 | # generated using pymatgen
data_ZrGeRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.82708259
_cell_length_b 7.53579785
_cell_length_c 7.77004000
_cell_angle_alpha 119.00761010
_cell_angle_beta 116.06049723
_cell_angle_gamma 90.00001847
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | -0.529403 | 4.787496 | cif-generation/relaxation | cif_generation_rubric_validator!:!{'composition': 'ZrGeRu', 'formation_energy_per_atom': 0.1},1.234!:!cif-generation/relaxation | [
{
"content": "A conversation between User and Assistant. The user asks a question, and the Assistant solves it. The assistant makes reasoning process and then provides the user with the answer. The reasoning process and answer are enclosed within <|think_start|> <|think_end|> and <|answer_start|> <|answer_end|>... | 0 | 0 | 46 | ZrGeRu | # generated using pymatgen
data_ZrGeRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.77004600
_cell_length_b 7.77004700
_cell_length_c 7.77004000
_cell_angle_alpha 127.87890000
_cell_angle_beta 121.98470000
_cell_angle_gamma 81.73870000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 7 |
mp-862561 | # generated using pymatgen
data_ScSbRu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.39577801
_cell_length_b 6.39577801
_cell_length_c 6.39577801
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | -0.621156 | 2.431622 | cif-generation/relaxation | cif_generation_rubric_validator!:!{'composition': 'ScSbRu2', 'formation_energy_per_atom': 0.1},1.234!:!cif-generation/relaxation | [
{
"content": "A conversation between User and Assistant. The user asks a question, and the Assistant solves it. The assistant makes reasoning process and then provides the user with the answer. The reasoning process and answer are enclosed within <|think_start|> <|think_end|> and <|answer_start|> <|answer_end|>... | 0 | 0 | 225 | ScSbRu2 | # generated using pymatgen
data_ScSbRu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.52250000
_cell_length_b 4.52249400
_cell_length_c 4.52250000
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 2 |
mp-1023929 | # generated using pymatgen
data_WSeS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.25472000
_cell_length_b 3.25472000
_cell_length_c 23.02290000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | -0.766308 | 1.947556 | cif-generation/relaxation | cif_generation_rubric_validator!:!{'composition': 'WSeS', 'formation_energy_per_atom': 0.1},1.234!:!cif-generation/relaxation | [
{
"content": "A conversation between User and Assistant. The user asks a question, and the Assistant solves it. The assistant makes reasoning process and then provides the user with the answer. The reasoning process and answer are enclosed within <|think_start|> <|think_end|> and <|answer_start|> <|answer_end|>... | 0.8086 | 0.014691 | 156 | WSeS | # generated using pymatgen
data_WSeS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.25472000
_cell_length_b 3.25472000
_cell_length_c 23.02290000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 15 |
mp-865592 | # generated using pymatgen
data_Y2ZnRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.97957197
_cell_length_b 6.97957197
_cell_length_c 6.97957197
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | -0.162188 | 5.027532 | cif-generation/relaxation | cif_generation_rubric_validator!:!{'composition': 'Y2ZnRu', 'formation_energy_per_atom': 0.1},1.234!:!cif-generation/relaxation | [
{
"content": "A conversation between User and Assistant. The user asks a question, and the Assistant solves it. The assistant makes reasoning process and then provides the user with the answer. The reasoning process and answer are enclosed within <|think_start|> <|think_end|> and <|answer_start|> <|answer_end|>... | 0 | 0 | 225 | Y2ZnRu | # generated using pymatgen
data_Y2ZnRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.93530400
_cell_length_b 4.93530400
_cell_length_c 4.93530000
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 2 |
mp-232 | # generated using pymatgen
data_DyRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.43022000
_cell_length_b 3.43022000
_cell_length_c 3.43022000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Dy... | -0.252474 | 11.425486 | cif-generation/relaxation | cif_generation_rubric_validator!:!{'composition': 'DyRh', 'formation_energy_per_atom': 0.1},1.234!:!cif-generation/relaxation | [
{
"content": "A conversation between User and Assistant. The user asks a question, and the Assistant solves it. The assistant makes reasoning process and then provides the user with the answer. The reasoning process and answer are enclosed within <|think_start|> <|think_end|> and <|answer_start|> <|answer_end|>... | 0 | 0 | 221 | DyRh | # generated using pymatgen
data_DyRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.43022000
_cell_length_b 3.43022000
_cell_length_c 3.43022000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Dy... | 2 |
mp-1227062 | # generated using pymatgen
data_CaYb3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.59961253
_cell_length_b 11.35460908
_cell_length_c 3.79226000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 1.639266 | 2.690256 | cif-generation/relaxation | cif_generation_rubric_validator!:!{'composition': 'CaYb3', '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 | 0.019714 | 35 | CaYb3 | # generated using pymatgen
data_CaYb3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.83157000
_cell_length_b 6.83156500
_cell_length_c 3.79226000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 112.41140000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 5 |
mp-1188688 | # generated using pymatgen
data_PuTcB2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.80516000
_cell_length_b 5.39697000
_cell_length_c 6.40178000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | -1.651999 | 2.88602 | cif-generation/relaxation | cif_generation_rubric_validator!:!{'composition': 'PuTcB2', '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 | 0.008609 | 62 | PuTcB2 | # generated using pymatgen
data_PuTcB2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.39697000
_cell_length_b 5.80516000
_cell_length_c 6.40178000
_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-1025567 | # generated using pymatgen
data_NbCl2O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 14.10296535
_cell_length_b 3.96528028
_cell_length_c 6.76833000
_cell_angle_alpha 90.00000000
_cell_angle_beta 104.28990747
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | -2.045661 | 1.019419 | cif-generation/relaxation | cif_generation_rubric_validator!:!{'composition': 'NbCl2O', '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|>... | 0.9322 | 0 | 5 | NbCl2O | # generated using pymatgen
data_NbCl2O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.32490800
_cell_length_b 7.32490700
_cell_length_c 6.76833000
_cell_angle_alpha 76.25420000
_cell_angle_beta 76.25420000
_cell_angle_gamma 31.40840000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 14 |
mp-1208879 | # generated using pymatgen
data_SnIBr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.91686000
_cell_length_b 4.44033000
_cell_length_c 11.59904000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | -0.832663 | -0.231209 | cif-generation/relaxation | cif_generation_rubric_validator!:!{'composition': 'SnIBr', '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|>... | 2.3803 | 0.000183 | 62 | SnIBr | # generated using pymatgen
data_SnIBr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.44033000
_cell_length_b 8.91686000
_cell_length_c 11.59904000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 3 |
mp-864788 | # generated using pymatgen
data_NbInRu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.52010417
_cell_length_b 4.52011600
_cell_length_c 6.39240711
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | -0.000619 | 4.376091 | cif-generation/relaxation | cif_generation_rubric_validator!:!{'composition': 'NbInRu2', '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 | NbInRu2 | # generated using pymatgen
data_NbInRu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.52011200
_cell_length_b 4.52011600
_cell_length_c 4.52011000
_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-1078624 | # generated using pymatgen
data_LaCoC2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.47188982
_cell_length_b 5.47414414
_cell_length_c 7.43831000
_cell_angle_alpha 90.00000000
_cell_angle_beta 102.33600700
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | -0.49821 | 1.477087 | cif-generation/relaxation | cif_generation_rubric_validator!:!{'composition': 'LaCoC2', '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|>... | 0.015 | 0 | 9 | LaCoC2 | # generated using pymatgen
data_LaCoC2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.87000700
_cell_length_b 3.87000800
_cell_length_c 7.43831000
_cell_angle_alpha 81.31290000
_cell_angle_beta 81.31290000
_cell_angle_gamma 90.02360000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 7 |
mp-1103289 | # generated using pymatgen
data_LuNiP
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.84588000
_cell_length_b 3.84588000
_cell_length_c 15.02009000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | -0.60333 | 7.040045 | cif-generation/relaxation | cif_generation_rubric_validator!:!{'composition': 'LuNiP', '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 | LuNiP | # generated using pymatgen
data_LuNiP
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.84588000
_cell_length_b 3.84588000
_cell_length_c 15.02009000
_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-1080083 | # generated using pymatgen
data_PrPOsO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.07528000
_cell_length_b 4.07528000
_cell_length_c 8.35243000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | -1.896442 | 4.615232 | cif-generation/relaxation | cif_generation_rubric_validator!:!{'composition': 'PrPOsO', '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 | PrPOsO | # generated using pymatgen
data_PrPOsO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.07528000
_cell_length_b 4.07528000
_cell_length_c 8.35243000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 18 |
mp-865811 | # generated using pymatgen
data_LaYbAg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.50019489
_cell_length_b 7.50019489
_cell_length_c 7.50019489
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | -0.114877 | 2.223875 | cif-generation/relaxation | cif_generation_rubric_validator!:!{'composition': 'LaYbAg2', '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 | LaYbAg2 | # generated using pymatgen
data_LaYbAg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.30343700
_cell_length_b 5.30343900
_cell_length_c 5.30344000
_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-863737 | # generated using pymatgen
data_Ho3In
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.82451000
_cell_length_b 4.82451000
_cell_length_c 4.82451000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural H... | -0.286329 | 1.810787 | cif-generation/relaxation | cif_generation_rubric_validator!:!{'composition': 'Ho3In', '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 | 0.001816 | 221 | Ho3In | # generated using pymatgen
data_Ho3In
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.82451000
_cell_length_b 4.82451000
_cell_length_c 4.82451000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural H... | 5 |
mp-22645 | # generated using pymatgen
data_PrSnPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.60184000
_cell_length_b 4.73941000
_cell_length_c 8.06904000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | -1.053054 | 5.789322 | cif-generation/relaxation | cif_generation_rubric_validator!:!{'composition': 'PrSnPd', '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 | 0.005057 | 62 | PrSnPd | # generated using pymatgen
data_PrSnPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.73941000
_cell_length_b 7.60184000
_cell_length_c 8.06904000
_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-697111 | # generated using pymatgen
data_H2O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.45238468
_cell_length_b 7.70756191
_cell_length_c 7.27886000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural H2O... | -2.317012 | 0.009869 | cif-generation/relaxation | cif_generation_rubric_validator!:!{'composition': 'H2O', '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|>... | 5.5306 | 0 | 36 | H2O | # generated using pymatgen
data_H2O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.45057000
_cell_length_b 4.45056700
_cell_length_c 7.27886000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.97300000
_symmetry_Int_Tables_number 1
_chemical_formula_structural H2... | 10 |
mp-1019109 | # generated using pymatgen
data_SmGeRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.31918000
_cell_length_b 4.31918000
_cell_length_c 6.78048000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | -0.706803 | 2.419693 | cif-generation/relaxation | cif_generation_rubric_validator!:!{'composition': 'SmGeRu', '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 | SmGeRu | # generated using pymatgen
data_SmGeRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.31918000
_cell_length_b 4.31918000
_cell_length_c 6.78048000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 9 |
mp-866071 | # generated using pymatgen
data_MgTaOs2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.29672949
_cell_length_b 6.29672949
_cell_length_c 6.29672949
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | -0.42495 | 2.816614 | cif-generation/relaxation | cif_generation_rubric_validator!:!{'composition': 'MgTaOs2', '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 | MgTaOs2 | # generated using pymatgen
data_MgTaOs2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.45245700
_cell_length_b 4.45246000
_cell_length_c 4.45246000
_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-639496 | # generated using pymatgen
data_EuIn2Au
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.70800767
_cell_length_b 11.16533427
_cell_length_c 7.68698000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | -1.981415 | 1.259044 | cif-generation/relaxation | cif_generation_rubric_validator!:!{'composition': 'EuIn2Au', '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 | EuIn2Au | # generated using pymatgen
data_EuIn2Au
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.05867000
_cell_length_b 6.05867400
_cell_length_c 7.68698000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 134.27330000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 7 |
mp-1152 | # generated using pymatgen
data_TiRh3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.86166000
_cell_length_b 3.86166000
_cell_length_c 3.86166000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural T... | -0.78484 | 0.844004 | cif-generation/relaxation | cif_generation_rubric_validator!:!{'composition': 'TiRh3', 'formation_energy_per_atom': 0.1},1.234!:!cif-generation/relaxation | [
{
"content": "A conversation between User and Assistant. The user asks a question, and the Assistant solves it. The assistant makes reasoning process and then provides the user with the answer. The reasoning process and answer are enclosed within <|think_start|> <|think_end|> and <|answer_start|> <|answer_end|>... | 0 | 0 | 221 | TiRh3 | # generated using pymatgen
data_TiRh3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.86166000
_cell_length_b 3.86166000
_cell_length_c 3.86166000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural T... | 5 |
mp-632291 | # generated using pymatgen
data_H2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.38094348
_cell_length_b 3.38094348
_cell_length_c 4.12053714
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural H2
_... | -1.738147 | 1.168358 | cif-generation/relaxation | cif_generation_rubric_validator!:!{'composition': 'H2', '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|>... | 9.0012 | 0.001386 | 139 | H2 | # generated using pymatgen
data_H2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.15596400
_cell_length_b 3.15596000
_cell_length_c 3.15596000
_cell_angle_alpha 115.22480000
_cell_angle_beta 115.22480000
_cell_angle_gamma 98.49120000
_symmetry_Int_Tables_number 1
_chemical_formula_structural H2... | 10 |
mp-1184424 | # generated using pymatgen
data_DyYIn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.54562416
_cell_length_b 7.54562416
_cell_length_c 7.54562416
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | -0.755516 | 2.012373 | cif-generation/relaxation | cif_generation_rubric_validator!:!{'composition': 'DyYIn2', '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 | DyYIn2 | # generated using pymatgen
data_DyYIn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.33556000
_cell_length_b 5.33556200
_cell_length_c 5.33556000
_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-1206668 | # generated using pymatgen
data_DyNiAs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.06133850
_cell_length_b 4.06133850
_cell_length_c 3.87724000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | -0.612913 | 0.850353 | cif-generation/relaxation | cif_generation_rubric_validator!:!{'composition': 'DyNiAs', 'formation_energy_per_atom': 0.1},1.234!:!cif-generation/relaxation | [
{
"content": "A conversation between User and Assistant. The user asks a question, and the Assistant solves it. The assistant makes reasoning process and then provides the user with the answer. The reasoning process and answer are enclosed within <|think_start|> <|think_end|> and <|answer_start|> <|answer_end|>... | 0 | 0.00349 | 187 | DyNiAs | # generated using pymatgen
data_DyNiAs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.06134000
_cell_length_b 4.06133700
_cell_length_c 3.87724000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 1 |
mp-972504 | # generated using pymatgen
data_Sm2AlZn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.35183113
_cell_length_b 7.35183113
_cell_length_c 7.35183113
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | -0.191284 | 2.856033 | cif-generation/relaxation | cif_generation_rubric_validator!:!{'composition': 'Sm2AlZn', '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 | 0.014655 | 225 | Sm2AlZn | # generated using pymatgen
data_Sm2AlZn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.19852800
_cell_length_b 5.19852700
_cell_length_c 5.19853000
_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-1072956 | # generated using pymatgen
data_MgF2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.64398000
_cell_length_b 4.73495000
_cell_length_c 3.09233000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg... | -2.94434 | 0.27351 | cif-generation/relaxation | cif_generation_rubric_validator!:!{'composition': 'MgF2', '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|>... | 6.8692 | 0.002473 | 58 | MgF2 | # generated using pymatgen
data_MgF2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.09233000
_cell_length_b 4.64398000
_cell_length_c 4.73495000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg... | 17 |
mp-10533 | # generated using pymatgen
data_YCuS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 13.48885000
_cell_length_b 3.96219000
_cell_length_c 6.26498000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | -1.70213 | 4.269678 | cif-generation/relaxation | cif_generation_rubric_validator!:!{'composition': 'YCuS2', '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|>... | 1.6123 | 0 | 62 | YCuS2 | # generated using pymatgen
data_YCuS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.96219000
_cell_length_b 6.26498000
_cell_length_c 13.48885000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 6 |
mp-2154 | # generated using pymatgen
data_CeP
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.80019941
_cell_length_b 5.80019941
_cell_length_c 5.80019941
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeP... | -1.059552 | 2.715109 | cif-generation/relaxation | cif_generation_rubric_validator!:!{'composition': 'CeP', '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 | CeP | # generated using pymatgen
data_CeP
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.10135800
_cell_length_b 4.10136300
_cell_length_c 4.10136000
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeP... | 8 |
mp-30379 | # generated using pymatgen
data_GaAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.38795000
_cell_length_b 3.59269000
_cell_length_c 6.45392000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ga... | 0.027497 | 2.611554 | cif-generation/relaxation | cif_generation_rubric_validator!:!{'composition': 'GaAu', '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 | GaAu | # generated using pymatgen
data_GaAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.59269000
_cell_length_b 6.38795000
_cell_length_c 6.45392000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ga... | 12 |
mp-865875 | # generated using pymatgen
data_Li3Ag
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.45589198
_cell_length_b 6.45589198
_cell_length_c 6.45589198
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural L... | -0.282132 | 0.594079 | cif-generation/relaxation | cif_generation_rubric_validator!:!{'composition': 'Li3Ag', '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 | Li3Ag | # generated using pymatgen
data_Li3Ag
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.56500300
_cell_length_b 4.56500200
_cell_length_c 4.56501000
_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-1227246 | # generated using pymatgen
data_CaCuSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.12133300
_cell_length_b 4.08101000
_cell_length_c 4.12146000
_cell_angle_alpha 90.00000000
_cell_angle_beta 119.98500000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | -0.376877 | 0.926675 | cif-generation/relaxation | cif_generation_rubric_validator!:!{'composition': 'CaCuSi', '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 | 0.006478 | 187 | CaCuSi | # generated using pymatgen
data_CaCuSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.12146000
_cell_length_b 4.12133300
_cell_length_c 4.08101000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 60.01500000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 1 |
mp-1187111 | # generated using pymatgen
data_Sr2ZnGa
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.79669561
_cell_length_b 7.79669561
_cell_length_c 7.79669561
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.593815 | 1.59425 | cif-generation/relaxation | cif_generation_rubric_validator!:!{'composition': 'Sr2ZnGa', '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 | 0.023884 | 225 | Sr2ZnGa | # generated using pymatgen
data_Sr2ZnGa
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.51309600
_cell_length_b 5.51309300
_cell_length_c 5.51310000
_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-29744 | # generated using pymatgen
data_RbMnSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.04358304
_cell_length_b 4.04358304
_cell_length_c 14.13414716
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | -1.659516 | -0.493856 | cif-generation/relaxation | cif_generation_rubric_validator!:!{'composition': 'RbMnSe2', '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 | 0.024256 | 119 | RbMnSe2 | # generated using pymatgen
data_RbMnSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.62356800
_cell_length_b 7.62357000
_cell_length_c 7.62357000
_cell_angle_alpha 149.24200000
_cell_angle_beta 149.24200000
_cell_angle_gamma 44.05520000
_symmetry_Int_Tables_number 1
_chemical_formula_structural... | 18 |
mp-36539 | # generated using pymatgen
data_KBiSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.73325726
_cell_length_b 8.73326293
_cell_length_c 7.77708682
_cell_angle_alpha 90.00000000
_cell_angle_beta 124.15766118
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | -1.296214 | 3.653655 | cif-generation/relaxation | cif_generation_rubric_validator!:!{'composition': 'KBiSe2', '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|>... | 1.0923 | 0.054311 | 141 | KBiSe2 | # generated using pymatgen
data_KBiSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.77709400
_cell_length_b 7.77709600
_cell_length_c 7.77710000
_cell_angle_alpha 133.21580000
_cell_angle_beta 133.21580000
_cell_angle_gamma 68.31550000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 8 |
mp-1094351 | # generated using pymatgen
data_MgTi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.84751341
_cell_length_b 2.90037406
_cell_length_c 7.43590000
_cell_angle_alpha 90.00000000
_cell_angle_beta 105.62893088
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.074163 | 2.149169 | cif-generation/relaxation | cif_generation_rubric_validator!:!{'composition': 'MgTi2', '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 | 0.068571 | 12 | MgTi2 | # generated using pymatgen
data_MgTi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.61428100
_cell_length_b 5.61428600
_cell_length_c 7.43590000
_cell_angle_alpha 74.91430000
_cell_angle_beta 74.91430000
_cell_angle_gamma 29.93880000
_symmetry_Int_Tables_number 1
_chemical_formula_structural M... | 5 |
mp-998964 | # generated using pymatgen
data_TiGaFeCo
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.81417566
_cell_length_b 5.81417566
_cell_length_c 5.81417566
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | -0.401834 | 1.992723 | cif-generation/relaxation | cif_generation_rubric_validator!:!{'composition': 'TiGaFeCo', '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 | TiGaFeCo | # generated using pymatgen
data_TiGaFeCo
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.11124100
_cell_length_b 4.11124500
_cell_length_c 4.11124000
_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-157 | # generated using pymatgen
data_P
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.30610535
_cell_length_b 11.22110611
_cell_length_c 4.55242000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural P
_c... | -0.521549 | 6.135264 | cif-generation/relaxation | cif_generation_rubric_validator!:!{'composition': 'P', '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|>... | 0.1151 | 0.037401 | 64 | P | # generated using pymatgen
data_P
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.84901000
_cell_length_b 5.84900500
_cell_length_c 4.55242000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 147.16660000
_symmetry_Int_Tables_number 1
_chemical_formula_structural P
_c... | 17 |
mp-510589 | # generated using pymatgen
data_MnCuO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.20470500
_cell_length_b 5.25782100
_cell_length_c 6.08401000
_cell_angle_alpha 71.37310000
_cell_angle_beta 84.76550000
_cell_angle_gamma 84.90340000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | -1.728499 | -0.185098 | cif-generation/relaxation | cif_generation_rubric_validator!:!{'composition': 'MnCuO2', '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|>... | 0.1654 | 0 | 12 | MnCuO2 | # generated using pymatgen
data_MnCuO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.20470500
_cell_length_b 5.25782100
_cell_length_c 6.08401000
_cell_angle_alpha 108.62690000
_cell_angle_beta 95.23450000
_cell_angle_gamma 84.90340000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 19 |
mp-2805 | # generated using pymatgen
data_LuAl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.20440000
_cell_length_b 4.20440000
_cell_length_c 4.20440000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural L... | 0.08677 | 4.492638 | cif-generation/relaxation | cif_generation_rubric_validator!:!{'composition': 'LuAl3', 'formation_energy_per_atom': 0.1},1.234!:!cif-generation/relaxation | [
{
"content": "A conversation between User and Assistant. The user asks a question, and the Assistant solves it. The assistant makes reasoning process and then provides the user with the answer. The reasoning process and answer are enclosed within <|think_start|> <|think_end|> and <|answer_start|> <|answer_end|>... | 0 | 0 | 221 | LuAl3 | # generated using pymatgen
data_LuAl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.20440000
_cell_length_b 4.20440000
_cell_length_c 4.20440000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural L... | 5 |
mp-1095124 | # generated using pymatgen
data_TaCo3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.18808950
_cell_length_b 5.18808950
_cell_length_c 4.17825000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | -0.680685 | 2.718935 | cif-generation/relaxation | cif_generation_rubric_validator!:!{'composition': 'TaCo3', '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 | 0.005371 | 194 | TaCo3 | # generated using pymatgen
data_TaCo3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.18809000
_cell_length_b 5.18808900
_cell_length_c 4.17825000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99990000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 5 |
mp-19718 | # generated using pymatgen
data_CeInAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.73970150
_cell_length_b 7.73970150
_cell_length_c 4.30984000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | -0.659907 | 0.916102 | cif-generation/relaxation | cif_generation_rubric_validator!:!{'composition': 'CeInAu', '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 | CeInAu | # generated using pymatgen
data_CeInAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.73970000
_cell_length_b 7.73970300
_cell_length_c 4.30984000
_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-4534 | # generated using pymatgen
data_NaCO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.55141200
_cell_length_b 5.29732000
_cell_length_c 10.60019000
_cell_angle_alpha 90.00000000
_cell_angle_beta 93.73980000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | -2.714746 | 1.428988 | cif-generation/relaxation | cif_generation_rubric_validator!:!{'composition': 'NaCO2', '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|>... | 3.4264 | 0.009197 | 14 | NaCO2 | # generated using pymatgen
data_NaCO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.29732000
_cell_length_b 3.55141200
_cell_length_c 10.60019000
_cell_angle_alpha 86.26020000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 19 |
mp-542779 | # generated using pymatgen
data_GdAg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.68664000
_cell_length_b 3.68664000
_cell_length_c 3.68664000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Gd... | -2.33315 | -0.906823 | cif-generation/relaxation | cif_generation_rubric_validator!:!{'composition': 'GdAg', 'formation_energy_per_atom': 0.1},1.234!:!cif-generation/relaxation | [
{
"content": "A conversation between User and Assistant. The user asks a question, and the Assistant solves it. The assistant makes reasoning process and then provides the user with the answer. The reasoning process and answer are enclosed within <|think_start|> <|think_end|> and <|answer_start|> <|answer_end|>... | 0 | 0 | 221 | GdAg | # generated using pymatgen
data_GdAg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.68664000
_cell_length_b 3.68664000
_cell_length_c 3.68664000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Gd... | 2 |
mp-2748 | # generated using pymatgen
data_CeAs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.97641560
_cell_length_b 5.97642197
_cell_length_c 4.22596100
_cell_angle_alpha 90.00000000
_cell_angle_beta 134.99985239
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C... | -0.841393 | 1.384164 | cif-generation/relaxation | cif_generation_rubric_validator!:!{'composition': 'CeAs', '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 | CeAs | # generated using pymatgen
data_CeAs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.22596100
_cell_length_b 4.22596700
_cell_length_c 4.22597000
_cell_angle_alpha 60.00010000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00010000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce... | 8 |
mp-866169 | # generated using pymatgen
data_KTl2Bi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.18321196
_cell_length_b 8.18321196
_cell_length_c 8.18321196
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | -0.22733 | 0.734893 | cif-generation/relaxation | cif_generation_rubric_validator!:!{'composition': 'KTl2Bi', '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 | KTl2Bi | # generated using pymatgen
data_KTl2Bi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.78640100
_cell_length_b 5.78640300
_cell_length_c 5.78641000
_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-21165 | # generated using pymatgen
data_PdSe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.84496000
_cell_length_b 6.84496000
_cell_length_c 7.03219000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pd... | -0.476832 | 6.632108 | cif-generation/relaxation | cif_generation_rubric_validator!:!{'composition': 'PdSe', '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 | 84 | PdSe | # generated using pymatgen
data_PdSe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.84496000
_cell_length_b 6.84496000
_cell_length_c 7.03219000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pd... | 16 |
mp-998964 | # generated using pymatgen
data_TiGaFeCo
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.81417566
_cell_length_b 5.81417566
_cell_length_c 5.81417566
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | -0.401834 | 6.078912 | cif-generation/relaxation | cif_generation_rubric_validator!:!{'composition': 'TiGaFeCo', '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 | TiGaFeCo | # generated using pymatgen
data_TiGaFeCo
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.11124100
_cell_length_b 4.11124500
_cell_length_c 4.11124000
_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-20333 | # generated using pymatgen
data_PrMnSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.98454000
_cell_length_b 3.98454000
_cell_length_c 7.64727000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | -0.679275 | 8.057436 | cif-generation/relaxation | cif_generation_rubric_validator!:!{'composition': 'PrMnSi', '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 | 0.007102 | 129 | PrMnSi | # generated using pymatgen
data_PrMnSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.98454000
_cell_length_b 3.98454000
_cell_length_c 7.64727000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 9 |
mp-754589 | # generated using pymatgen
data_VOF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.72984000
_cell_length_b 4.72985000
_cell_length_c 6.22891000
_cell_angle_alpha 89.99960000
_cell_angle_beta 89.99870000
_cell_angle_gamma 89.99990000
_symmetry_Int_Tables_number 1
_chemical_formula_structural VOF... | -2.565934 | 3.364159 | cif-generation/relaxation | cif_generation_rubric_validator!:!{'composition': 'VOF', '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|>... | 1.6658 | 0 | 92 | VOF | # generated using pymatgen
data_VOF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.72985000
_cell_length_b 4.72984000
_cell_length_c 6.22891000
_cell_angle_alpha 90.00130000
_cell_angle_beta 89.99960000
_cell_angle_gamma 90.00010000
_symmetry_Int_Tables_number 1
_chemical_formula_structural VOF... | 17 |
mp-1094578 | # generated using pymatgen
data_LiMg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.12992355
_cell_length_b 3.12992355
_cell_length_c 14.88163585
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | -0.135835 | 1.305576 | cif-generation/relaxation | cif_generation_rubric_validator!:!{'composition': 'LiMg', '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 | 0.039324 | 166 | LiMg | # generated using pymatgen
data_LiMg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.27943900
_cell_length_b 5.27944000
_cell_length_c 5.27944000
_cell_angle_alpha 34.48610000
_cell_angle_beta 34.48610000
_cell_angle_gamma 34.48610000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li... | 4 |
mp-978522 | # generated using pymatgen
data_SmYIr2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.50838886
_cell_length_b 4.91233150
_cell_length_c 4.91233000
_cell_angle_alpha 90.00000000
_cell_angle_beta 125.26433236
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | -0.32317 | 0.47528 | cif-generation/relaxation | cif_generation_rubric_validator!:!{'composition': 'SmYIr2', '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 | 0.043053 | 225 | SmYIr2 | # generated using pymatgen
data_SmYIr2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.91233000
_cell_length_b 4.91233300
_cell_length_c 4.91233000
_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-7097 | # generated using pymatgen
data_ThAs2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.12765000
_cell_length_b 4.12765000
_cell_length_c 8.54400000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural T... | -0.631753 | 3.996799 | cif-generation/relaxation | cif_generation_rubric_validator!:!{'composition': 'ThAs2', '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 | ThAs2 | # generated using pymatgen
data_ThAs2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.12765000
_cell_length_b 4.12765000
_cell_length_c 8.54400000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural T... | 3 |
mp-22188 | # generated using pymatgen
data_DyCuSn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.54228000
_cell_length_b 4.54228000
_cell_length_c 7.28499000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | -0.506586 | 1.645385 | cif-generation/relaxation | cif_generation_rubric_validator!:!{'composition': 'DyCuSn', '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 | DyCuSn | # generated using pymatgen
data_DyCuSn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.54228000
_cell_length_b 4.54228000
_cell_length_c 7.28499000
_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-1183095 | # generated using pymatgen
data_Ac3La
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.59903209
_cell_length_b 5.59903209
_cell_length_c 10.95671518
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 1.235811 | 2.97363 | cif-generation/relaxation | cif_generation_rubric_validator!:!{'composition': 'Ac3La', '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 | 0.038066 | 139 | Ac3La | # generated using pymatgen
data_Ac3La
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.75921700
_cell_length_b 6.75921500
_cell_length_c 6.75921000
_cell_angle_alpha 131.06490000
_cell_angle_beta 131.06490000
_cell_angle_gamma 71.71000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 5 |
mp-567584 | # generated using pymatgen
data_Hf2Te
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 15.23756455
_cell_length_b 3.75675095
_cell_length_c 10.12846000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.24677462
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | -1.285672 | 0.266775 | cif-generation/relaxation | cif_generation_rubric_validator!:!{'composition': 'Hf2Te', '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 | 0.002005 | 12 | Hf2Te | # generated using pymatgen
data_Hf2Te
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.84691900
_cell_length_b 7.84691900
_cell_length_c 10.12846000
_cell_angle_alpha 89.76040000
_cell_angle_beta 89.76040000
_cell_angle_gamma 27.69960000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 12 |
mp-542632 | # generated using pymatgen
data_GdNi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.76782773
_cell_length_b 4.23884000
_cell_length_c 5.54158000
_cell_angle_alpha 90.00000000
_cell_angle_beta 109.87425699
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural G... | -2.133437 | 1.999702 | cif-generation/relaxation | cif_generation_rubric_validator!:!{'composition': 'GdNi', '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 | GdNi | # generated using pymatgen
data_GdNi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.54158000
_cell_length_b 5.54159000
_cell_length_c 4.23884000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 140.25120000
_symmetry_Int_Tables_number 1
_chemical_formula_structural G... | 7 |
mp-23860 | # generated using pymatgen
data_SrHCl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.12792000
_cell_length_b 4.12792000
_cell_length_c 7.03732000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural S... | -1.39306 | 0.661746 | cif-generation/relaxation | cif_generation_rubric_validator!:!{'composition': 'SrHCl', '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|>... | 4.0417 | 0 | 129 | SrHCl | # generated using pymatgen
data_SrHCl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.12792000
_cell_length_b 4.12792000
_cell_length_c 7.03732000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural S... | 3 |
mp-28248 | # generated using pymatgen
data_CdI2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.33489850
_cell_length_b 4.33489850
_cell_length_c 15.00053000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 0.035418 | 1.489931 | cif-generation/relaxation | cif_generation_rubric_validator!:!{'composition': 'CdI2', '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|>... | 2.4364 | 0.000609 | 186 | CdI2 | # generated using pymatgen
data_CdI2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.33490000
_cell_length_b 4.33489700
_cell_length_c 15.00053000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 15 |
mp-997019 | # generated using pymatgen
data_AgPbO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 13.03946702
_cell_length_b 3.56052966
_cell_length_c 6.50056000
_cell_angle_alpha 90.00000000
_cell_angle_beta 98.41202830
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | -1.267233 | 3.305336 | cif-generation/relaxation | cif_generation_rubric_validator!:!{'composition': 'AgPbO2', '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|>... | 0.1343 | 0.03318 | 12 | AgPbO2 | # generated using pymatgen
data_AgPbO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.75841900
_cell_length_b 6.75842500
_cell_length_c 6.50056000
_cell_angle_alpha 81.88710000
_cell_angle_beta 81.88710000
_cell_angle_gamma 30.54550000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 19 |
mp-11080 | # generated using pymatgen
data_YbMgAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.29540000
_cell_length_b 4.43108000
_cell_length_c 8.70539000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | -0.439963 | 2.341223 | cif-generation/relaxation | cif_generation_rubric_validator!:!{'composition': 'YbMgAu', '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 | YbMgAu | # generated using pymatgen
data_YbMgAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.43108000
_cell_length_b 7.29540000
_cell_length_c 8.70539000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | 3 |
mp-1217561 | # generated using pymatgen
data_TbCoC
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.55360000
_cell_length_b 3.57804000
_cell_length_c 3.60544000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural T... | -0.254298 | 6.009547 | cif-generation/relaxation | cif_generation_rubric_validator!:!{'composition': 'TbCoC', '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 | 0.059229 | 123 | TbCoC | # generated using pymatgen
data_TbCoC
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.55360000
_cell_length_b 3.57804000
_cell_length_c 3.60544000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural T... | 19 |
mp-1232423 | # generated using pymatgen
data_Zr2CuTc
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.58262626
_cell_length_b 6.58262626
_cell_length_c 6.58262626
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | -0.139117 | 2.34469 | cif-generation/relaxation | cif_generation_rubric_validator!:!{'composition': 'Zr2CuTc', '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 | Zr2CuTc | # generated using pymatgen
data_Zr2CuTc
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.65462100
_cell_length_b 4.65461800
_cell_length_c 4.65462000
_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-9166 | # generated using pymatgen
data_MgCN2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.72181669
_cell_length_b 3.30349672
_cell_length_c 5.10692000
_cell_angle_alpha 90.00000000
_cell_angle_beta 111.92946915
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ... | -1.807363 | 3.051979 | cif-generation/relaxation | cif_generation_rubric_validator!:!{'composition': 'MgCN2', '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|>... | 3.8116 | 0 | 166 | MgCN2 | # generated using pymatgen
data_MgCN2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.10693100
_cell_length_b 5.10692900
_cell_length_c 5.10692000
_cell_angle_alpha 37.74130000
_cell_angle_beta 37.74130000
_cell_angle_gamma 37.74130000
_symmetry_Int_Tables_number 1
_chemical_formula_structural M... | 19 |
mp-656615 | # generated using pymatgen
data_Rb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.11232300
_cell_length_b 8.33113500
_cell_length_c 12.01814000
_cell_angle_alpha 108.37210000
_cell_angle_beta 107.90950000
_cell_angle_gamma 94.36130000
_symmetry_Int_Tables_number 1
_chemical_formula_structural R... | 0.246753 | 0.787553 | cif-generation/relaxation | cif_generation_rubric_validator!:!{'composition': 'Rb', '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 | 0.022943 | 1 | Rb | # generated using pymatgen
data_Rb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.11232300
_cell_length_b 8.33113500
_cell_length_c 12.01814000
_cell_angle_alpha 108.37210000
_cell_angle_beta 107.90950000
_cell_angle_gamma 94.36130000
_symmetry_Int_Tables_number 1
_chemical_formula_structural R... | 7 |
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