formula stringlengths 5 18 | n_sites float64 2 100 | volume float64 12.5 3.74k | uncorrected_energy float64 -676.79 -1.14 | e_form_per_atom_wbm float64 -4.58 4.74 | e_above_hull_wbm float64 -4.52 5.42 | bandgap_pbe float64 0 8.07 | wyckoff_spglib_initial_structure stringlengths 17 43 | uncorrected_energy_from_cse float64 -676.79 -1.14 | e_correction_per_atom_mp2020 float64 -1.94 0.06 | e_correction_per_atom_mp_legacy float64 -2.06 0 | e_form_per_atom_uncorrected float64 -4.25 4.74 | e_form_per_atom_mp2020_corrected float64 -4.56 4.74 | e_above_hull_mp2020_corrected_ppd_mp float64 -2.73 6.48 | site_stats_fingerprint_init_final_norm_diff float64 0 4.06 | wyckoff_spglib stringlengths 17 43 | unique_prototype bool 2
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Au2 Pd1 Zr1 | 4 | 73.25 | -21.708 | -0.359 | 0.249 | 0 | A2BC_tP4_123_e_a_c:Au-Pd-Zr | -21.708954 | 0 | 0 | -0.358388 | -0.358388 | 0.249865 | 0.393358 | A2BC_tP4_123_e_a_c:Au-Pd-Zr | false | Au2 Pd1 Zr1 | {
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Ir2 Pd1 Zr1 | 4 | 63.89 | -34.121 | -0.667 | 0.077 | 0 | A2BC_tP4_123_e_a_c:Ir-Pd-Zr | -34.123072 | 0 | 0 | -0.679668 | -0.679668 | 0.077298 | 0.000627 | A2BC_tP4_123_e_a_c:Ir-Pd-Zr | false | Ir2 Pd1 Zr1 | {
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Pb2 Pm1 Zr1 | 4 | 116.83 | -21.763 | -0.267 | 0.013 | 0 | A2BC_mC8_12_i_a_d:Pb-Pm-Zr | -21.764235 | 0 | 0 | -0.260209 | -0.260209 | -0.095653 | 0.403743 | A2BC_mC8_12_i_a_d:Pb-Pm-Zr | true | Pb2 Pm1 Zr1 | {
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Pb2 Pm1 Zr1 | 4 | 112.7 | -21.718 | -0.256 | 0.024 | 0 | A2BC_tI8_139_d_a_b:Pb-Pm-Zr | -21.719772 | 0 | 0 | -0.249093 | -0.249093 | -0.084538 | 0.339475 | A2BC_oI8_71_f_a_b:Pb-Pm-Zr | false | Pb2 Pm1 Zr1 | {
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Pb2 Pm1 Zr1 | 4 | 116.89 | -21.76 | -0.266 | 0.014 | 0 | A2BC_cF16_225_c_a_b:Pb-Pm-Zr | -21.761182 | 0 | 0 | -0.259445 | -0.259445 | -0.09489 | 2.542027 | A2BC_mC8_12_i_a_d:Pb-Pm-Zr | false | Pb2 Pm1 Zr1 | {
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Pb2 Pm1 Zr1 | 4 | 112.83 | -21.703 | -0.252 | 0.027 | 0 | A2BC_tI8_139_d_a_b:Pb-Pm-Zr | -21.70629 | 0 | 0 | -0.245722 | -0.245722 | -0.081167 | 0.267914 | A2BC_tI8_139_d_a_b:Pb-Pm-Zr | false | Pb2 Pm1 Zr1 | {
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Pb2 Pm1 Zr1 | 4 | 112.52 | -21.708 | -0.254 | 0.026 | 0 | A2BC_tI8_139_d_a_b:Pb-Pm-Zr | -21.711776 | 0 | 0 | -0.247094 | -0.247094 | -0.082539 | 0.117717 | A2BC_tI8_139_d_a_b:Pb-Pm-Zr | true | Pb2 Pm1 Zr1 | {
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Pb2 Pr1 Zr1 | 4 | 115.06 | -21.626 | -0.222 | 0.182 | 0 | A2BC_tI8_139_d_a_b:Pb-Pr-Zr | -21.622372 | 0 | 0 | -0.217143 | -0.217143 | 0.157394 | 0.207171 | A2BC_tI8_139_d_a_b:Pb-Pr-Zr | true | Pb2 Pr1 Zr1 | {
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Au1 Rh2 Zr1 | 4 | 65.7 | -29.164 | -0.662 | -0.037 | 0 | AB2C_tP4_123_a_e_c:Au-Rh-Zr | -29.162088 | 0 | 0 | -0.652972 | -0.652972 | -0.03645 | 0.223517 | AB2C_tP4_123_a_e_c:Au-Rh-Zr | true | Au1 Rh2 Zr1 | {
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Au1 Rh2 Zr1 | 4 | 67.24 | -28.564 | -0.511 | 0.114 | 0 | AB2C_cF16_225_a_c_b:Au-Rh-Zr | -28.557166 | 0 | 0 | -0.501741 | -0.501741 | 0.114781 | 0.004598 | AB2C_cF16_225_a_c_b:Au-Rh-Zr | false | Au1 Rh2 Zr1 | {
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I4 Sn1 Zr1 | 6 | 244.9 | -21.949 | -0.553 | 0.225 | 0 | A4BC_mP6_10_mn_b_c:I-Sn-Zr | -21.950246 | -0.252667 | 0 | -0.583224 | -0.835891 | 0.221072 | 1.164598 | A4BC_mP6_10_mn_b_c:I-Sn-Zr | true | I4 Sn1 Zr1 | {
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Re2 Sn2 Zr2 | 6 | 127.4 | -49.65 | 0.059 | 0.451 | 0 | ABC_mC12_12_i_i_i:Re-Sn-Zr | -49.649214 | 0 | 0 | 0.059064 | 0.059064 | 0.451916 | 0.864621 | ABC_mC12_12_i_i_i:Re-Sn-Zr | true | Re2 Sn2 Zr2 | {
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Sm2 Sn2 Zr2 | 6 | 163.62 | -38.06 | -0.585 | -0.005 | 0 | ABC_tP6_129_c_c_a:Sm-Sn-Zr | -38.059006 | 0 | 0 | -0.584534 | -0.584534 | -0.006044 | 0.195634 | ABC_tP6_129_c_c_a:Sm-Sn-Zr | true | Sm2 Sn2 Zr2 | {
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Sn2 Ta2 Zr2 | 6 | 128.15 | -50.849 | -0.338 | 0.027 | 0 | ABC_tI12_139_e_c_e:Sn-Ta-Zr | -50.852784 | 0 | 0 | -0.337097 | -0.337097 | 0.030319 | 0.195188 | ABC_tI12_139_e_c_e:Sn-Ta-Zr | true | Sn2 Ta2 Zr2 | {
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Pb2 Tm1 Zr1 | 4 | 108.43 | -21.085 | -0.163 | 0.126 | 0 | A2BC_tI8_139_d_a_b:Pb-Tm-Zr | -21.081939 | 0 | 0 | -0.15831 | -0.15831 | 0.11399 | 0.54647 | A2BC_tI8_139_d_a_b:Pb-Tm-Zr | true | Pb2 Tm1 Zr1 | {
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Pb2 Tm2 Zr2 | 6 | 171.01 | -35.591 | -0.356 | -0.059 | 0 | ABC_tP6_129_c_c_a:Pb-Tm-Zr | -35.593295 | 0 | 0 | -0.353516 | -0.353516 | -0.020498 | 0.125237 | ABC_tP6_129_c_c_a:Pb-Tm-Zr | true | Pb2 Tm2 Zr2 | {
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"charge": null,
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7.0... | wbm-5-23307 | wbm-5-23307 | [
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1.0889... | [
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Pb2 Yb1 Zr1 | 4 | 113.16 | -18.109 | -0.157 | 0.219 | 0 | A2BC_tI8_139_d_a_b:Pb-Yb-Zr | -18.108613 | 0 | 0 | -0.149028 | -0.149028 | 0.192635 | 0.939303 | A2BC_tI8_139_d_a_b:Pb-Yb-Zr | true | Pb2 Yb1 Zr1 | {
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"matrix": [
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