elements listlengths 1 9 | nsites int32 1 444 | chemical_formula_anonymous stringlengths 1 18 | chemical_formula_reduced stringlengths 1 23 | chemical_formula_descriptive stringlengths 2 34 | nelements int8 1 9 | dimension_types listlengths 3 3 | nperiodic_dimensions int8 3 3 | lattice_vectors listlengths 3 3 | immutable_id stringlengths 4 13 ⌀ | cartesian_site_positions listlengths 1 444 | species stringlengths 138 1.25k | species_at_sites listlengths 1 444 | last_modified stringlengths 19 19 | elements_ratios listlengths 1 9 | stress_tensor listlengths 0 3 | energy float64 -2,749.01 5.19k | magnetic_moments listlengths 0 444 | forces listlengths 0 444 | total_magnetization float64 -340.3 383 ⌀ | dos_ef float64 -14.23 392 ⌀ | functional stringclasses 1
value | cross_compatibility bool 1
class | entalpic_fingerprint stringlengths 37 62 ⌀ |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
[
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1,
1
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3.59931960... | [{"mass": null, "name": "Cd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cd"]}, {"mass": null, "name": "Zn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Zn"]}] | [
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] | 0 | 2.036067 | pbe | true | bb7eeca479b9ef0b239dab709a18e8e8_139_Zn1Cd4 |
[
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[
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1,
1
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... | 0 | 0 | pbe | true | 0258487904832687117546e38c16ee40_51_Cu4Cl4 |
[
"Cl",
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1,
1
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1.5577347826404946... | [{"mass": null, "name": "H", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["H"]}, {"mass": null, "name": "Cl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cl"]}] | [
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] | -0 | 0 | pbe | true | 780a6a623455ce6931e53d4e9a163319_187_H3Cl3 |
[
"Cl",
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1,
1
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... | 0 | 0 | pbe | true | 48e9fb7367500e16638bb568dd2a456e_62_In4Cl4 |
[
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1,
1
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"Cl",
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] | -0.002106 | 4.706925 | pbe | true | 62f2876a134609ef0193710a802564e1_227_Si2Cl2 |
[
"Cl",
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1,
1,
1
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[
0.0... | 0 | 1.157633 | pbe | true | 8f82354f89eab63aa75f3f465654b047_13_Zn2Cl8 |
[
"Co",
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1,
1,
1
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[
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1.119539999999998... | [{"mass": null, "name": "Co", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Co"]}, {"mass": null, "name": "Er", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Er"]}] | [
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] | 0.003686 | null | pbe | true | 1e044e4716e25a1c8f5edfb7b41cbea5_194_Er6Co2 |
[
"Co",
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1,
1,
1
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] | 12.111774 | 10.079358 | pbe | true | 881a384f2e56df717cc98051daaad08b_63_Eu2Co2 |
[
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1
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] | 7.06786 | null | pbe | true | 15735070c1e26ca6a05620a6effbde54_225_Co6Mo1 |
[
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[
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[
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[
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2.637172360766212... | [{"mass": null, "name": "Cr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cr"]}, {"mass": null, "name": "Mo", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mo"]}] | [
"Cr",
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"Mo",
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"Mo",
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0.16666666666666666,
0.8333333333333334
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4e-8
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] | 0.001024 | 5.735884 | pbe | true | 3dd3f1c754e8bad9da75b40404bff783_12_Cr1Mo5 |
[
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1,
1
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[
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0.0... | 2.988631 | 6.40239 | pbe | true | da90c3cd2f6aa18f35f7ce0d69701dbd_51_Cr4P6 |
[
"Cr",
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1,
1,
1
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[
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] | 2023-11-16 06:57:59 | [
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... | 2.209421 | 14.639296 | pbe | true | 3873f33d56aa509c78ba5eefa13a4015_183_Cr7Se11 |
[
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1,
1,
1
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[
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... | [{"mass": null, "name": "Cr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cr"]}, {"mass": null, "name": "Ta", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ta"]}] | [
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[
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[
"Cr",
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1
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[
"Cs",
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1,
1,
1
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[
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] | -0.000035 | 6.767449 | pbe | true | 0f9351903fe308d9df8da81b990be1d5_2_Cs2Ru3 |
[
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1,
1,
1
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[
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] | 0 | 0.957097 | pbe | true | b3c9cd549ae851bae44b2ea12c77d4c9_123_Cu1Hg3 |
[
"Dy",
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1,
1,
1
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[
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[
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[
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-0.003721... | 1.735308 | 15.587971 | pbe | true | 6e8787d11d1624de1a27e5b000cd115c_12_Y4Dy3 |
[
"Er",
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1,
1
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] | 0 | 0 | pbe | true | 5f5de87d313d9309601c62fc235c26dd_44_Er1I3 |
[
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1
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... | [{"mass": null, "name": "Er", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Er"]}, {"mass": null, "name": "Ni", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ni"]}] | [
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... | -0.000013 | 7.155102 | pbe | true | 5f83e30e7f99243af4b4765c00bdea24_12_Er5Ni4 |
[
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[
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1
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[
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1
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0.0036331... | 0.003415 | 13.450946 | pbe | true | 9865d4f1587887b44000264abbbe638f_71_Er4Tm5 |
[
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1
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[
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0.001230... | 0.000215 | 12.144136 | pbe | true | a0dbb4c0233651417d08884c84ed5505_164_La2Eu6 |
[
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[
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1
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[
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0.00782287,... | 2.595752 | 11.423196 | pbe | true | f6dbd8923654ad5cd4c07526f6291b25_2_Pd4F8 |
[
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3.3114321... | [{"mass": null, "name": "Gd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Gd"]}, {"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Fe"]}] | [
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[
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] | 4.895635 | 9.146597 | pbe | true | d0d4053776fe55660c9b468eab29d277_194_Mg4Fe2 |
[
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[
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[
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"Sn",
"Sn",
"Fe",
"Fe",
"Fe",
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0.75,
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] | 14.846735 | 6.139845 | pbe | true | cd354ac4915d33dd19d2d9e66c1a808a_223_Fe6Sn2 |
[
"Ga",
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1,
1,
1
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0
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] | -0.000282 | 0 | pbe | true | ec874710b6ffdeb9a09e418e3f3bdd3d_6_Ga2S3 |
[
"Fe",
"W"
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1,
1,
1
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[
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0
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] | 0.000164 | 3.034716 | pbe | true | d2c5cf3a41ff6d0b7b4cdb586cb21f26_194_Fe2W2 |
[
"Ga",
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1,
1,
1
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[
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[
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] | 0 | 3.544227 | pbe | true | 7328c419739de3f112a845c47bfcb03b_53_Na4Ga2 |
[
"Ga",
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1,
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1
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[
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[
"Ga",
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1,
1
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-0.0013... | 0 | -0.008066 | pbe | true | dd70f80001e9a0e5c7744d62bf7126fe_2_Ga2S4 |
[
"Gd",
"Pm"
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1,
1,
1
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[
3.67790656,
0,
0
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[
0,
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"Pm",
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[
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] | 7.687077 | 7.056288 | pbe | true | dbf6c24b7c8286e6695fc567178f9d75_25_Pm3Gd1 |
[
"Ge",
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1,
1,
1
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[
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[
0,
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... | 0 | 3.699754 | pbe | true | daeacc3ed88c2d710d0b0918759dba79_189_Hf6Ge3 |
[
"Ge",
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1,
1
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[
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... | [{"mass": null, "name": "Ge", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ge"]}, {"mass": null, "name": "Na", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Na"]}] | [
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] | -0 | 2.243486 | pbe | true | 28745fcd82e5753c5009a1135d59dab7_12_Na5Ge1 |
[
"Ge",
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1,
1,
1
] | 3 | [
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... | [{"mass": null, "name": "Ge", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ge"]}, {"mass": null, "name": "Se", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Se"]}] | [
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[
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-0.00... | -0.000033 | 5.297655 | pbe | true | 0268aa894ceceb2c541ebf6a22e268e1_167_Ge4Se6 |
[
"Ge",
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1
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[
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... | [{"mass": null, "name": "Ge", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ge"]}, {"mass": null, "name": "Sr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sr"]}] | [
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[
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[
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[
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[
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[
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[
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... | 0.000005 | 9.996271 | pbe | true | 9d5883b6c3157bb4ee1c1b3dafaafd05_12_Zr7In3 |
[
"Ir",
"O"
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1,
1,
1
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[
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0,
0
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[
0,
6.53168,
0
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[
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] | agm004460209 | [
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... | [{"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "Ir", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ir"]}] | [
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"Ir",
"Ir",
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"O",
"O",
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0.5,
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0.001... | -0.00003 | 6.663038 | pbe | true | ac34a4c0c19f93e5276b0044055af2e6_136_Ir4O4 |
[
"K",
"P"
] | 4 | A3B | K3P | K3 P1 | 2 | [
1,
1,
1
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[
5.0435616,
0,
0
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[
0,
7.6204424,
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[
0,
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] | [{"mass": null, "name": "K", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["K"]}, {"mass": null, "name": "P", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["P"]}] | [
"K",
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"K",
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[
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[
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] | 0.000032 | 3.012667 | pbe | true | 8bf2bfb5e992b07311d6a14ea7586c9a_65_K3P1 |
[
"K",
"Te"
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1,
1,
1
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[
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0,
0
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[
-2.1486785,
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[
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"K",
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"Te",
"Te"
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[
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] | -0.000002 | 3.438921 | pbe | true | 13773ba5e3d64e4e9a5e168248eb65a5_187_K1Te3 |
[
"Li",
"Pd"
] | 2 | AB | LiPd | Li1 Pd1 | 2 | [
1,
1,
1
] | 3 | [
[
2.98845449,
0,
0
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[
0,
2.98845449,
0
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[
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] | [{"mass": null, "name": "Li", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Li"]}, {"mass": null, "name": "Pd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pd"]}] | [
"Pd",
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] | -0.000001 | 0.442588 | pbe | true | 9dbe5ae58833e121770345614d176362_221_Li1Pd1 |
[
"Li",
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] | 3 | A2B | LiTa2 | Li1 Ta2 | 2 | [
1,
1,
1
] | 3 | [
[
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0,
0
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[
-2.40960751,
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[
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] | [{"mass": null, "name": "Ta", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ta"]}, {"mass": null, "name": "Li", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Li"]}] | [
"Li",
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"Ta"
] | 2023-11-16 06:57:59 | [
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[
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] | -0.000003 | 2.285963 | pbe | true | 9d04ca8d30264cf3c5f1101811f021b0_164_Li1Ta2 |
[
"Li",
"Tl"
] | 8 | AB | LiTl | Li4 Tl4 | 2 | [
1,
1,
1
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[
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0
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[
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[
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... | [{"mass": null, "name": "Tl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tl"]}, {"mass": null, "name": "Li", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Li"]}] | [
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"Tl",
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[
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[
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-0.00056... | 0.014867 | 5.939792 | pbe | true | a274c9e42657c2310945d7d73d794b62_51_Li4Tl4 |
[
"Lu",
"Tc"
] | 8 | A3B | Lu3Tc | Lu6 Tc2 | 2 | [
1,
1,
1
] | 3 | [
[
4.97096987,
0,
0
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[
0,
6.56638561,
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[
0,
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] | agm002190023 | [
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[
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[
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... | [{"mass": null, "name": "Tc", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tc"]}, {"mass": null, "name": "Lu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Lu"]}] | [
"Lu",
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"Lu",
"Lu",
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0.75,
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[
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[
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[
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[
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... | -0 | 5.318506 | pbe | true | 9419e27bc4c606cd8a3e21a409d91c8a_194_Lu6Tc2 |
[
"Mg",
"Ni"
] | 4 | A3B | MgNi3 | Mg1 Ni3 | 2 | [
1,
1,
1
] | 3 | [
[
4.10917406,
0,
0
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[
0,
2.57202639,
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[
0,
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] | [{"mass": null, "name": "Mg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mg"]}, {"mass": null, "name": "Ni", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ni"]}] | [
"Mg",
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[
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[
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] | -18.891002 | [
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[
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[
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] | 0.431403 | 5.388534 | pbe | true | ef09b54c9f590babe9dd1a4827ed42bd_10_Mg1Ni3 |
[
"Mg",
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1,
1,
1
] | 3 | [
[
2.04586036,
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0
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[
2.04586036,
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[
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] | [{"mass": null, "name": "Mg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mg"]}, {"mass": null, "name": "P", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["P"]}] | [
"Mg",
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] | -13.752626 | [
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[
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[
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[
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[
0,
0,
0
]
] | 0 | 1.817655 | pbe | true | f5dd813149eb3d1f65f047899debe810_65_Mg5P1 |
[
"Mg",
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] | 3 | A2B | Mg2Se | Mg2 Se1 | 2 | [
1,
1,
1
] | 3 | [
[
6.19505131,
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[
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[
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[
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] | [{"mass": null, "name": "Se", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Se"]}, {"mass": null, "name": "Mg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mg"]}] | [
"Mg",
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] | 2023-11-16 06:57:59 | [
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[
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]
] | 0.000002 | 0.109445 | pbe | true | 8dc6efcbe0ddc77dfd9049f6813a99e9_160_Mg2Se1 |
[
"Mg",
"Si"
] | 20 | A3B2 | Mg2Si3 | Mg8 Si12 | 2 | [
1,
1,
1
] | 3 | [
[
5.86851412,
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[
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] | agm005224563 | [
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[
... | [{"mass": null, "name": "Mg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mg"]}, {"mass": null, "name": "Si", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Si"]}] | [
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"Si",
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[
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[
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0.0121278... | 0 | 2.668464 | pbe | true | 1a4ec800204c4b74e0b3ad7e0bd7981d_1_Mg8Si12 |
[
"Mg",
"Si"
] | 20 | A3B2 | Mg2Si3 | Mg8 Si12 | 2 | [
1,
1,
1
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[
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[
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[
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[
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3.2232... | [{"mass": null, "name": "Zr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Zr"]}, {"mass": null, "name": "Mg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mg"]}] | [
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] | 0 | 4.102857 | pbe | true | 03d0d4e44edd2ed5fdc8aeae5cea8838_38_Mg5Zr1 |
[
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[... | -0 | 3.290633 | pbe | true | 1b5b7304fec8e7c48339e6cbcca6cf4c_12_Mg3Zn9 |
[
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1,
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[
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] | 2.007642 | 0.865452 | pbe | true | 2301c8fa6ebe2764f4738731aa03dd91_15_Mn2P4 |
[
"Mn",
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1
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] | 2.979614 | 1.852915 | pbe | true | 98167d167e4fd3f5d2baa6d847fe5254_225_Mn1Sb2 |
[
"Mo",
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1
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] | 0.00462 | null | pbe | true | 8f3c58e5583bbdd017250dadacbb5eba_187_Nd1Mo1 |
[
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1,
1
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[
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1.577... | [{"mass": null, "name": "Mo", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mo"]}, {"mass": null, "name": "Pb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pb"]}] | [
"Mo",
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] | -0.000045 | 6.318315 | pbe | true | fe050fbc34796d9deb011c50743aefef_191_Mo3Pb4 |
[
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1,
1
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[
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[
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