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 ⌀ |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
[
"Bi",
"Cd",
"Sr"
] | 3 | ABC | BiCdSr | Sr1 Cd1 Bi1 | 3 | [
1,
1,
1
] | 3 | [
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4.78994021,
0,
0
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[
0,
4.95016181,
0
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[
0,
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] | agm001263314 | [
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"Sr",
"Bi",
"Cd"
] | 2023-11-16 06:57:59 | [
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0
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[
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0
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0,
0
]
] | -0.000002 | 1.28267 | pbe | true | d2d75e63b282d92e6873c1fccbf71f9a_156_Sr1Cd1Bi1 |
[
"Bi",
"Cd",
"Tb"
] | 4 | A2BC | BiCdTb2 | Tb2 Cd1 Bi1 | 3 | [
1,
1,
1
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[
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0,
0
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[
2.16897638,
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0
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[
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0
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"Tb",
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] | 2023-11-16 06:57:59 | [
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]
] | -0.000112 | 4.304367 | pbe | true | d32ca4e085756680eb4b47023a6a1182_166_Tb2Cd1Bi1 |
[
"Bi",
"Ce",
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] | 3 | ABC | BiCeGa | Ce1 Ga1 Bi1 | 3 | [
1,
1,
1
] | 3 | [
[
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0,
0
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[
0,
4.78253212,
0
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[
0,
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"Ga",
"Bi",
"Ce"
] | 2023-11-16 06:57:59 | [
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[
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0
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0
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[
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0,
0
]
] | 1.303678 | 7.614081 | pbe | true | 22ebae526dd003c6c649d15cf04d2c54_156_Ce1Ga1Bi1 |
[
"Bi",
"Cr",
"O"
] | 64 | A11B3C2 | Bi3Cr2O11 | Bi12 Cr8 O44 | 3 | [
1,
1,
1
] | 3 | [
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0,
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] | [{"mass": null, "name": "Bi", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Bi"]}, {"mass": null, "name": "Cr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cr"]}, {"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}] | [
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] | 2019-01-12 01:25:22 | [
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] | 3.056 | 1.415498 | pbe | true | b233c426baf70cb80319f853415c8acc_14_Cr8Bi12O44 |
[
"Bi",
"Cr",
"Se"
] | 10 | A3BC | BiCrSe3 | Cr2 Bi2 Se6 | 3 | [
1,
1,
1
] | 3 | [
[
3.88895039,
0,
0
],
[
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] | 5.999291 | 0.324217 | pbe | true | 70a5db528610b919750f3d729bb7ee21_11_Cr2Bi2Se6 |
[
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1,
1
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] | 0.000414 | 11.562162 | pbe | true | 987a08d16aaca122fa801285b0e0a0e9_65_Dy7Ga2Bi2 |
[
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1,
1,
1
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[
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1,
1,
1
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] | 0.000021 | 3.679692 | pbe | true | 3c8ac555d6bc16fcc640e8ce62f8d55b_156_Y1Dy1Bi1 |
[
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1
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] | 0.000028 | 1.930328 | pbe | true | 7acb37da0d9493c0d795b0b4aa2ce1ea_71_Y1Er4Bi5 |
[
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1,
1,
1
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] | 2.560845 | 11.743615 | pbe | true | a07078932c388c543eff43b85141dacc_194_La6Fe2Bi2 |
[
"Bi",
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1,
1,
1
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[
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] | 0 | 0 | pbe | true | 3bd433270ae51020e8bf17853fd8c08a_59_Bi2S2F2 |
[
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1,
1,
1
] | 3 | [
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[
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] | [{"mass": null, "name": "Fe", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Fe"]}, {"mass": null, "name": "Bi", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Bi"]}, {"mass": null, "name": "Pd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pd"]}] | [
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"Pd",
"Pd",
"Pd",
"Pd",
"Pd",
"Pd",
"Pd",
"Pd"
] | 2023-11-16 06:57:59 | [
0.08333333333333333,
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] | 9.13949 | 7.16622 | pbe | true | 46388e2a14317598773193dc7fa7227b_123_Fe2Bi1Pd9 |
[
"Bi",
"Hf",
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] | 14 | A5BC | BiHf5Mo | Hf10 Bi2 Mo2 | 3 | [
1,
1,
1
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] | [{"mass": null, "name": "Hf", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Hf"]}, {"mass": null, "name": "Mo", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mo"]}, {"mass": null, "name": "Bi", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Bi"]}] | [
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"Hf",
"Hf",
"Hf",
"Hf",
"Hf",
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"Bi",
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"Mo"
] | 2023-11-16 06:57:59 | [
0.14285714285714285,
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[
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] | -0.000001 | 11.515049 | pbe | true | ff36c83ffb2cc8117ae8ba81f70e0b04_15_Hf10Bi2Mo2 |
[
"Bi",
"In",
"Pt"
] | 12 | A9B2C | BiIn2Pt9 | In2 Bi1 Pt9 | 3 | [
1,
1,
1
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0,
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"In",
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"Bi",
"Pt",
"Pt",
"Pt",
"Pt",
"Pt",
"Pt",
"Pt",
"Pt",
"Pt"
] | 2023-11-16 06:57:59 | [
0.08333333333333333,
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[
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] | 0 | 7.369079 | pbe | true | 9880b9dd88fe77d00ff66a75c3e5108d_123_In2Bi1Pt9 |
[
"Bi",
"Li",
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] | 5 | A2B2C | Bi2LiPt2 | Li1 Bi2 Pt2 | 3 | [
1,
1,
1
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[
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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": "Bi", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Bi"]}, {"mass": null, "name": "Pt", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pt"]}] | [
"Bi",
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[
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[
0,
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] | -0.000006 | 2.024219 | pbe | true | 18c60df09cd4641d35ef2d31f9dc820f_139_Li1Bi2Pt2 |
[
"Bi",
"Li",
"Sr"
] | 5 | A2B2C | Bi2Li2Sr | Sr1 Li2 Bi2 | 3 | [
1,
1,
1
] | 3 | [
[
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0,
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[
0,
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[
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"Sr",
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"Li",
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] | 2023-11-16 06:57:59 | [
0.4,
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[
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] | -15.656832 | [
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[
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[
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] | 0.073628 | 2.342318 | pbe | true | 98a3b4139ae568b2e82a326122fd614e_139_Sr1Li2Bi2 |
[
"Bi",
"Mg",
"Nd"
] | 4 | A2BC | Bi2MgNd | Nd1 Mg1 Bi2 | 3 | [
1,
1,
1
] | 3 | [
[
4.32481798,
0,
0
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[
0,
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[
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] | [{"mass": null, "name": "Bi", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Bi"]}, {"mass": null, "name": "Mg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mg"]}, {"mass": null, "name": "Nd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Nd"]}] | [
"Mg",
"Nd",
"Bi",
"Bi"
] | 2023-11-16 06:57:59 | [
0.5,
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[
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] | -16.102831 | [
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[
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[
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] | -0.000015 | 2.386435 | pbe | true | e1590cd806ae6f72123a0c26c906ebd8_123_Nd1Mg1Bi2 |
[
"Bi",
"Mn",
"Pb"
] | 10 | A2B2C | Bi2MnPb2 | Mn2 Bi4 Pb4 | 3 | [
1,
1,
1
] | 3 | [
[
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[
0,
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[
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"Pb",
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"Pb",
"Mn",
"Mn",
"Bi",
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] | 2023-11-16 06:57:59 | [
0.4,
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] | [
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[
0,
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[
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] | -44.011725 | [
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[
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] | 0.000081 | 11.152679 | pbe | true | 5a1a97f929aee408484a5f427841a3a6_127_Mn2Bi4Pb4 |
[
"Bi",
"Nd",
"Sc"
] | 10 | A2B2C | Bi2Nd2Sc | Nd4 Sc2 Bi4 | 3 | [
1,
1,
1
] | 3 | [
[
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[
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[
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"Nd",
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"Nd",
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"Sc",
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] | 2023-11-16 06:57:59 | [
0.4,
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0.2
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[
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[
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] | -53.388768 | [
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0,
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[
0,
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] | 1.730934 | 10.086405 | pbe | true | d749ee70efd61e288961f842b6425745_72_Nd4Sc2Bi4 |
[
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[
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1,
1,
1
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] | null | 5.689622 | pbe | true | 833229f9a6a2bbdf725e634493b099df_199_Bi4Pd6S4 |
[
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1,
1
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[
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1,
1,
1
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"Pr",
"Bi",
"Se",
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] | -0.000016 | 5.713998 | pbe | true | cf6243a5a91178d8774b1506eddce0bb_12_Pr6Bi1Se5 |
[
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1,
1,
1
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0
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"Bi",
"Bi",
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] | 0.00009 | 4.484543 | pbe | true | e4670a15ce7554346f6e24376c391640_225_Pr1Th1Bi2 |
[
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1,
1,
1
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"Sb",
"S",
"S",
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[
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[
0,
0,
0
],
[
0,
0,
0
]
] | 0 | 1.77294 | pbe | true | 7b06737db609b1e954372d8f698d1dfe_127_Bi2Sb4S4 |
[
"Bi",
"U",
"Y"
] | 4 | A2BC | Bi2UY | Y1 U1 Bi2 | 3 | [
1,
1,
1
] | 3 | [
[
3.88439966,
0,
0
],
[
0,
5.43659948,
0
],
[
0,
0,
5.43659948
]
] | agm001242761 | [
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[
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[
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] | [{"mass": null, "name": "Bi", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Bi"]}, {"mass": null, "name": "U", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["U"]}, {"mass": null, "name": "Y", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Y"]}] | [
"Y",
"U",
"Bi",
"Bi"
] | 2023-11-16 06:57:59 | [
0.5,
0.25,
0.25
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[
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[
0,
1.1051875,
0
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[
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] | -26.389851 | [
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[
0,
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[
0,
0,
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[
0,
0,
0
]
] | 3.203166 | 5.947798 | pbe | true | e3b345c44cddb81a8aea4dd5281c4129_123_Y1U1Bi2 |
[
"Br",
"C",
"Sr"
] | 5 | A3BC | Br3CSr | Sr1 C1 Br3 | 3 | [
1,
1,
1
] | 3 | [
[
4.92612095,
0,
0
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[
0,
4.92612095,
0
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[
0,
0,
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] | agm005409669 | [
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[
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"Sr",
"C",
"Br",
"Br",
"Br"
] | 2023-11-16 06:57:59 | [
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[
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] | 0.000064 | 1.537331 | pbe | true | 5261b9f21f9678517c5dfe6f2ccceb6f_221_Sr1C1Br3 |
[
"Br",
"Cl",
"Pt"
] | 18 | A4B3C2 | Br4Cl3Pt2 | Pt4 Br8 Cl6 | 3 | [
1,
1,
1
] | 3 | [
[
7.84652189,
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"Br",
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"Br",
"Cl",
"Cl",
"Cl",
"Cl",
"Cl",
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] | 2023-11-16 06:57:59 | [
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] | 0 | 8.193049 | pbe | true | 66d05ea6b10f39e012ba4255eb14ff51_15_Pt4Br8Cl6 |
[
"Br",
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] | 18 | A6B2C | BrCl2S6 | S12 Br2 Cl4 | 3 | [
1,
1,
1
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13.39144329,
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] | [{"mass": null, "name": "S", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["S"]}, {"mass": null, "name": "Cl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cl"]}, {"mass": null, "name": "Br", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Br"]}] | [
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"S",
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"S",
"Br",
"Br",
"Cl",
"Cl",
"Cl",
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] | 2023-11-16 06:57:59 | [
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[
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] | 0 | 2.874643 | pbe | true | 2612bfa4af6d3f629694c500565c85ce_15_S12Br2Cl4 |
[
"Br",
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"Tl"
] | 11 | A5B5C | BrCl5Tl5 | Tl5 Br1 Cl5 | 3 | [
1,
1,
1
] | 3 | [
[
5.8494469,
1e-8,
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] | [{"mass": null, "name": "Tl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tl"]}, {"mass": null, "name": "Br", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Br"]}, {"mass": null, "name": "Cl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cl"]}] | [
"Tl",
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"Tl",
"Br",
"Cl",
"Cl",
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] | 2023-11-16 06:57:59 | [
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] | 0 | 5.097446 | pbe | true | ad8daa12bbb64cb695a8b8b7e2caf776_12_Tl5Br1Cl5 |
[
"Br",
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] | 23 | A14B6C3 | Br14Cs6Nd3 | Cs6 Nd3 Br14 | 3 | [
1,
1,
1
] | 3 | [
[
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] | 2023-11-16 06:57:59 | [
0.6086956521739131,
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0.13043478260869565
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[
0,
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],
[
0,
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0,
0,
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] | [
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0.00004765
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[
0.0016096,
0.00001336,
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]
] | 1.186016 | 10.284668 | pbe | true | 7045b1f8edee6ee53ea37b079c701116_143_Cs6Nd3Br14 |
[
"Br",
"F",
"Sn"
] | 36 | A5B3C | BrF5Sn3 | Br4 F20 Sn12 | 3 | [
1,
1,
1
] | 3 | [
[
4.33111964,
0,
0.00371982
],
[
0,
12.91274237,
0
],
[
0.01102788,
0,
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]
] | mp-23452 | [
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[
2.4329297474135996,
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] | [{"mass": null, "name": "Br", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Br"]}, {"mass": null, "name": "F", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["F"]}, {"mass": null, "name": "Sn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sn"]}] | [
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"F",
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"Sn",
"Sn",
"Sn",
"Sn",
"Sn",
"Sn",
"Sn",
"Sn",
"Sn",
"Sn",
"Sn",
"Sn"
] | 2014-02-19 15:43:15 | [
0.1111111111111111,
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[
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] | -165.388375 | [] | [
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[
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0.0007745,
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[
0.03262525,
0.0007745,
0.00689256
]
] | null | 2.316396 | pbe | true | c6dcbd0c02d19e4ea35c44c1df0c2b04_14_Sn12Br4F20 |
[
"Br",
"Ge",
"Mg"
] | 5 | A3BC | Br3GeMg | Mg1 Ge1 Br3 | 3 | [
1,
1,
1
] | 3 | [
[
5.46234483,
0,
0
],
[
0,
5.46234483,
0
],
[
0,
0,
5.46234483
]
] | agm002524081 | [
[
0,
0,
0
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[
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],
[
0,
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0
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[
0,
0,
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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": "Br", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Br"]}, {"mass": null, "name": "Mg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mg"]}] | [
"Ge",
"Mg",
"Br",
"Br",
"Br"
] | 2023-11-16 06:57:59 | [
0.6,
0.2,
0.2
] | [
[
1.1918067,
0,
0
],
[
0,
1.1918067,
0
],
[
0,
0,
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]
] | -13.002931 | [
0.005,
0.209,
0.043,
0.033,
0.033
] | [
[
0,
0,
0
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[
0,
0,
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[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.991189 | 1.593945 | pbe | true | f5fb6a465903515817fcffab50123b17_221_Mg1Ge1Br3 |
[
"Br",
"I",
"K"
] | 18 | A6B2C | Br6IK2 | K4 I2 Br12 | 3 | [
1,
1,
1
] | 3 | [
[
7.32238796,
0,
0.24989117
],
[
0,
8.72829062,
0
],
[
-0.5291518,
0,
10.55831152
]
] | agm003492751 | [
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[
2.690757251961952,
4.414822638168782,
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]
] | [{"mass": null, "name": "Br", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Br"]}, {"mass": null, "name": "K", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["K"]}, {"mass": null, "name": "I", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["I"]}] | [
"K",
"K",
"K",
"K",
"I",
"I",
"Br",
"Br",
"Br",
"Br",
"Br",
"Br",
"Br",
"Br",
"Br",
"Br",
"Br",
"Br"
] | 2023-11-16 06:57:59 | [
0.6666666666666666,
0.1111111111111111,
0.2222222222222222
] | [
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0.609948,
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[
0,
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0
],
[
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0,
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]
] | -40.593304 | [
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0.259,
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0.007,
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] | [
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[
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],
[
-0.00070866,
0.00170779,
0.00290043
]
] | 2.067785 | 3.364455 | pbe | true | 902cb0b780b4f45ebf5d2e2ddfdfab30_14_K4I2Br12 |
[
"Br",
"In",
"Nb"
] | 8 | A6BC | Br6InNb | Nb1 In1 Br6 | 3 | [
1,
1,
1
] | 3 | [
[
7.11454739,
0.01150565,
0.01006733
],
[
3.55144655,
6.16498565,
0.01295111
],
[
3.54729184,
2.04936615,
6.51121705
]
] | agm003763092 | [
[
0,
0,
0
],
[
7.10664289,
4.112928725,
3.267117745
],
[
4.377890653770027,
3.9723307391090237,
5.050507548400995
],
[
8.585361350613862,
1.819677304699728,
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[
5.8632178141846625,
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6.406180145300272,
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[
9.835395126229972,
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1.4837279415990041
],
[
8.350067965815338,
6.538103648042496,
5.059371209798464
]
] | [{"mass": null, "name": "Nb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Nb"]}, {"mass": null, "name": "Br", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Br"]}, {"mass": null, "name": "In", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["In"]}] | [
"Nb",
"In",
"Br",
"Br",
"Br",
"Br",
"Br",
"Br"
] | 2023-11-16 06:57:59 | [
0.75,
0.125,
0.125
] | [
[
0.9507722,
-0.02645175,
0.01459325
],
[
-0.02645171,
0.99744767,
-0.0003705
],
[
0.0145933,
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1.0915132
]
] | -29.190523 | [
0,
0,
0,
0,
0,
0,
0,
0
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0.00090525,
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],
[
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[
0.00089497,
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[
0.00019403,
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[
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0.00035956,
0.00053825
],
[
-0.00089497,
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-0.00035822
]
] | -0 | -0.096444 | pbe | true | f55ad6e7f29cceb16fb23c7f5968d2be_148_Nb1In1Br6 |
[
"Br",
"Na",
"Sm"
] | 30 | A9B4C2 | Br9Na4Sm2 | Na8 Sm4 Br18 | 3 | [
1,
1,
1
] | 3 | [
[
7.53008395,
-0.00101384,
0.01303831
],
[
3.76257752,
6.52652743,
0.03455635
],
[
-0.05065197,
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20.01586489
]
] | agm005640195 | [
[
3.712475823766191,
2.0611053933353536,
19.683568350309248
],
[
3.744805055217871,
2.1239932567279736,
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],
[
7.529533676233809,
4.345727696664647,
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],
[
3.7475384699205057,
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10.367619679081571
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[
7.503261570535274,
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3.7387479294647252,
2.0920234844016585,
13.505675343851793
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[
7.494471030079495,
4.245500241953112,
16.548107991897755
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[
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[
11.280316200908638,
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3.250198376136269
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4.382403598699449,
15.043953873292812
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[
8.89027525288852,
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15.05663816417532
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[
10.085693681774366,
4.453771234599979,
5.043822453530123
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6.337265655350692,
2.0244294913005496,
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[
2.3517342471114806,
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5.006821385824679
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[
8.78414842342158,
6.329653317405819,
8.322280036831376
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[
8.611527499423351,
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8.314683040799999
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[
5.119786313683274,
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8.303873464276355
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[
5.034011515316884,
0.15366249892158082,
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[
4.8592978334179024,
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1.7580860122742001
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[
1.3753661153207817,
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[
2.4578610765784195,
0.07717977259418039,
11.741179513168625
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[
2.6304820005766483,
4.212602197310078,
11.748776509199999
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[
6.122223186316725,
1.9989458012669723,
11.759586085723644
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[
6.207997984683115,
6.253170591078419,
18.329043549472093
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[
6.3827116665820975,
2.13626552880243,
18.3053735377258
],
[
9.866643384679218,
4.351841133753536,
18.327632043856482
]
] | [{"mass": null, "name": "Br", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Br"]}, {"mass": null, "name": "Na", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Na"]}, {"mass": null, "name": "Sm", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sm"]}] | [
"Na",
"Na",
"Na",
"Na",
"Na",
"Na",
"Na",
"Na",
"Sm",
"Sm",
"Sm",
"Sm",
"Br",
"Br",
"Br",
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"Br",
"Br",
"Br",
"Br",
"Br",
"Br",
"Br",
"Br",
"Br",
"Br",
"Br",
"Br",
"Br",
"Br"
] | 2023-11-16 06:57:59 | [
0.6,
0.26666666666666666,
0.13333333333333333
] | [
[
0.21672022,
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[
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],
[
-0.0001089,
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]
] | -109.514699 | [
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0.001,
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0.002,
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0.002,
0.002,
0.002,
0.002,
0.002,
0.002,
0.002,
0.002,
0.002,
0.002
] | [
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[
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[
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0.00139826,
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[
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[
0.00036899,
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[
-0.00140515,
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0.00102625,
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[
0.00037453,
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[
-0.00139826,
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-0.00130802
],
[
0.00103363,
-0.00101723,
-0.00130658
]
] | 2.000079 | -0.45687 | pbe | true | f566644542b517d7bb0f1aac1861e4fb_2_Na8Sm4Br18 |
[
"Br",
"P",
"Rh"
] | 4 | A2BC | BrPRh2 | P1 Rh2 Br1 | 3 | [
1,
1,
1
] | 3 | [
[
3.14401655,
0,
0
],
[
0,
2.95285428,
-0.0125983
],
[
0,
-0.42405644,
7.14890898
]
] | agm004011816 | [
[
1.572008275,
0.63219946,
1.78407767
],
[
1.572008275,
1.89659838,
5.35223301
],
[
0,
0.11637278447388402,
6.654512136927881
],
[
0,
0.7239696955261161,
4.0625521830721185
]
] | [{"mass": null, "name": "Br", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Br"]}, {"mass": null, "name": "Rh", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Rh"]}, {"mass": null, "name": "P", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["P"]}] | [
"Br",
"P",
"Rh",
"Rh"
] | 2023-11-16 06:57:59 | [
0.25,
0.25,
0.5
] | [
[
7.448346,
0,
0
],
[
0,
7.231378,
0.09028701
],
[
0,
0.09028722,
7.1260934
]
] | -22.204696 | [
0,
0,
0,
0
] | [
[
0,
0,
0
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[
0,
0,
0
],
[
0,
0.00589552,
-0.0010411
],
[
0,
-0.00589552,
0.0010411
]
] | 0 | 1.719861 | pbe | true | c066a6e77dda41ead1cea15dafe8036e_10_P1Rh2Br1 |
[
"Br",
"Pb",
"Re"
] | 4 | A2BC | BrPbRe2 | Re2 Pb1 Br1 | 3 | [
1,
1,
1
] | 3 | [
[
6.48325106,
0.04289118,
0.00723043
],
[
3.5450198,
5.42837163,
-0.00723043
],
[
-4.49225871,
-3.69217893,
2.86737907
]
] | agm003997500 | [
[
2.178606879002248,
2.3151082533989817,
1.4300743200000001
],
[
4.605294749576752,
1.2712994802120985,
2.86737907
],
[
3.7073966372990554,
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1.43730475
],
[
5.594861564404654,
3.052466215938009,
-4.9736446279924366e-20
]
] | [{"mass": null, "name": "Br", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Br"]}, {"mass": null, "name": "Pb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pb"]}, {"mass": null, "name": "Re", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Re"]}] | [
"Pb",
"Re",
"Re",
"Br"
] | 2023-11-16 06:57:59 | [
0.25,
0.25,
0.5
] | [
[
6.5435457,
0.01883826,
0.09932407
],
[
0.01883826,
6.5192947,
-0.1820517
],
[
0.09932407,
-0.1820517,
6.3525147
]
] | -26.404251 | [
0,
0,
0,
0
] | [
[
0.00481794,
0.00262859,
0
],
[
0.01218826,
0.00664972,
0
],
[
-0.01228043,
-0.00670001,
0
],
[
-0.00472576,
-0.0025783,
0
]
] | -0.00001 | 2.907297 | pbe | true | eaa7fd0f354e7421d03b7053a28fcd8e_44_Re2Pb1Br1 |
[
"Br",
"Pu",
"Rb"
] | 11 | A8B2C | Br8Pu2Rb | Rb1 Pu2 Br8 | 3 | [
1,
1,
1
] | 3 | [
[
5.6864871,
0,
0
],
[
0,
10.18036313,
0
],
[
0,
-5.09018156,
8.81645309
]
] | agm003520362 | [
[
2.84324355,
0,
0
],
[
4.359572914677435,
5.090181617568482,
2.9388176672784896
],
[
1.326914185322565,
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5.87763542272151
],
[
4.158594206939844,
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],
[
1.527892893060156,
5.090181617568482,
2.9388176672784896
],
[
1.297459888090695,
1.7987607152351214e-9,
3.1717382189952357
],
[
4.389027211909305,
5.090181568201239,
5.644714871004764
],
[
4.389027211909305,
2.7468058728062226,
1.5858691094976178
],
[
1.297459888090695,
2.3433756971937765,
7.230583980502381
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[
1.297459888090695,
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7.230583980502381
],
[
4.389027211909305,
7.433557258992538,
1.5858691094976178
]
] | [{"mass": null, "name": "Br", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Br"]}, {"mass": null, "name": "Rb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Rb"]}, {"mass": null, "name": "Pu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pu"]}] | [
"Rb",
"Pu",
"Pu",
"Br",
"Br",
"Br",
"Br",
"Br",
"Br",
"Br",
"Br"
] | 2023-11-16 06:57:59 | [
0.7272727272727273,
0.18181818181818182,
0.09090909090909091
] | [
[
0.77465963,
0,
0
],
[
0,
0.8083006,
0
],
[
0,
0,
0.8083006
]
] | -57.858267 | [
-0.001,
4.79,
4.79,
-0.087,
-0.087,
-0.079,
-0.079,
-0.079,
-0.079,
-0.079,
-0.079
] | [
[
0,
0,
0
],
[
-0.00160829,
0,
0
],
[
0.00160829,
0,
0
],
[
0.00257258,
0,
0
],
[
-0.00257258,
0,
0
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[
-0.00077053,
0,
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[
0.00077053,
0,
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[
0.00077053,
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],
[
-0.00077053,
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[
-0.00077053,
0.00319204,
-0.00184292
],
[
0.00077053,
-0.00319204,
0.00184292
]
] | 8.999998 | 24.201534 | pbe | true | 55ae72f0bdcdc258beccc7528cf5bdd8_164_Rb1Pu2Br8 |
[
"Br",
"Pt",
"Ta"
] | 4 | A2BC | Br2PtTa | Ta1 Pt1 Br2 | 3 | [
1,
1,
1
] | 3 | [
[
3.25881533,
-0.0009075,
0
],
[
-1.8263575,
2.69894358,
0
],
[
0,
0,
9.47073431
]
] | agm004204633 | [
[
0,
0,
9.249376920533917
],
[
0,
0,
4.9567245444660815
],
[
0.716228915,
1.34901804,
2.3676835775
],
[
0.716228915,
1.34901804,
7.1030507325
]
] | [{"mass": null, "name": "Ta", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ta"]}, {"mass": null, "name": "Br", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Br"]}, {"mass": null, "name": "Pt", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pt"]}] | [
"Br",
"Br",
"Pt",
"Ta"
] | 2023-11-16 06:57:59 | [
0.5,
0.25,
0.25
] | [
[
3.2339919,
-0.16912045,
0
],
[
-0.16912045,
3.0052438,
0
],
[
0,
0,
2.82921
]
] | -19.291373 | [
0,
0,
0,
0
] | [
[
0,
0,
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],
[
0,
0,
0.00668866
],
[
0,
0,
0
],
[
0,
0,
0
]
] | -0.000001 | 2.816237 | pbe | true | c72b99f415e1f023ce1cb8f5a6d38e4c_65_Ta1Pt1Br2 |
[
"Br",
"Rb",
"Tm"
] | 12 | A4BC | Br4RbTm | Rb2 Tm2 Br8 | 3 | [
1,
1,
1
] | 3 | [
[
6.99757815,
0.00000725,
-0.01342318
],
[
-0.00047115,
7.74203187,
0.4259498
],
[
-3.51475889,
-2.71324639,
8.10708712
]
] | agm003747466 | [
[
5.575033338783402,
5.809353417481848,
0.3323545541538218
],
[
-2.092685228783402,
-0.7805606874818478,
8.187259185846177
],
[
1.74140963,
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4.0468319699999995
],
[
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2.51439274,
4.2665184599999995
],
[
0.819079830378658,
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6.543574580320539
],
[
4.30436358230474,
2.9302791141438362,
1.7630326900151412
],
[
2.663268279621341,
6.801014809768548,
1.9760391596794606
],
[
-0.8220154723047405,
2.0985136158561626,
6.756581049984859
],
[
3.9738556710997885,
4.835265501245449,
5.284385419325597
],
[
0.47130069486520226,
4.066042930415003,
3.444547167074123
],
[
-0.49150756109978905,
0.19352722875455,
3.2352283206744024
],
[
3.0110474151347972,
0.9627497995849962,
5.075066572925876
]
] | [{"mass": null, "name": "Br", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Br"]}, {"mass": null, "name": "Tm", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tm"]}, {"mass": null, "name": "Rb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Rb"]}] | [
"Rb",
"Rb",
"Tm",
"Tm",
"Br",
"Br",
"Br",
"Br",
"Br",
"Br",
"Br",
"Br"
] | 2023-11-16 06:57:59 | [
0.6666666666666666,
0.16666666666666666,
0.16666666666666666
] | [
[
0.56800884,
0.00696174,
-0.02079287
],
[
0.00696179,
0.63989705,
-0.06309217
],
[
-0.02079294,
-0.0630922,
0.5100707
]
] | -45.932531 | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
[
-0.0034433,
0.00040357,
0.00286028
],
[
0.0034433,
-0.00040357,
-0.00286028
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0.00032846,
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],
[
-0.00249246,
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0.00285585
],
[
-0.00032846,
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0.00059186
],
[
0.00249246,
0.00010288,
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],
[
-0.00189792,
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],
[
-0.0033034,
0.00348773,
0.00176656
],
[
0.00189792,
0.00369086,
0.00174449
],
[
0.0033034,
-0.00348773,
-0.00176656
]
] | 0 | 0 | pbe | true | 09617a657feb0d8fd3d989f08941c521_2_Rb2Tm2Br8 |
[
"Br",
"Si",
"Sr"
] | 6 | A4BC | Br4SiSr | Sr1 Si1 Br4 | 3 | [
1,
1,
1
] | 3 | [
[
0,
4.53667522,
4.53667522
],
[
4.53667522,
0,
4.53667522
],
[
4.53667522,
4.53667522,
0
]
] | agm005429253 | [
[
0,
0,
0
],
[
6.805012830000001,
6.805012830000001,
6.805012830000001
],
[
3.3997198983463717,
5.673630541653629,
5.673630541653629
],
[
5.673630541653629,
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3.3997198983463717
],
[
5.673630541653629,
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5.673630541653629
],
[
3.3997198983463717,
3.3997198983463717,
3.3997198983463717
]
] | [{"mass": null, "name": "Br", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Br"]}, {"mass": null, "name": "Sr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sr"]}, {"mass": null, "name": "Si", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Si"]}] | [
"Sr",
"Si",
"Br",
"Br",
"Br",
"Br"
] | 2023-11-16 06:57:59 | [
0.6666666666666666,
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] | -13.355259 | [
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] | 0.118495 | 7.599931 | pbe | true | 573970688c3a91bd4739a9241cddc1d3_216_Sr1Si1Br4 |
[
"C",
"Cl",
"Ge"
] | 5 | A3BC | CCl3Ge | Ge1 C1 Cl3 | 3 | [
1,
1,
1
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[
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0,
0
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[
0,
4.98497239,
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"Ge",
"C",
"Cl",
"Cl",
"Cl"
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] | 1.596969 | 11.622406 | pbe | true | 2d483697fccb5f13e1b376acc96615ff_221_Ge1C1Cl3 |
[
"C",
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] | 11 | A6B3C2 | C3Co6La2 | La2 Co6 C3 | 3 | [
1,
1,
1
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0
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"La",
"La",
"Co",
"Co",
"Co",
"Co",
"Co",
"Co",
"C",
"C",
"C"
] | 2023-11-16 06:57:59 | [
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] | -0.000066 | 5.692698 | pbe | true | 99813786db8bb6a287556dd7fe76d234_189_La2Co6C3 |
[
"C",
"Co",
"Pm"
] | 7 | A4B2C | CCo4Pm2 | Pm2 Co4 C1 | 3 | [
1,
1,
1
] | 3 | [
[
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0
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[
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[
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"Pm",
"Pm",
"Co",
"Co",
"Co",
"Co",
"C"
] | 2023-11-16 06:57:59 | [
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] | 0.281628 | 8.591893 | pbe | true | ee4643e9279368cb3e39adb271b72908_69_Pm2Co4C1 |
[
"C",
"Co",
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1,
1,
1
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0
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"Ti",
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"Ti",
"Ti",
"Ti",
"Co",
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"C",
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] | 2023-11-16 06:57:59 | [
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] | -0.000051 | 11.710945 | pbe | true | 960a2e86d0f21fcdc663713e59c91edb_109_Ti8Co2C2 |
[
"C",
"Cu",
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1,
1,
1
] | 3 | [
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"Cu",
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"C",
"C",
"C",
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] | 2023-11-16 06:57:59 | [
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[
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] | 0 | 9.147401 | pbe | true | c1c7a006166d9539c913a52eeb7b0a6d_63_Zr12Cu2C8 |
[
"C",
"Dy",
"Ni"
] | 5 | A3BC | CDyNi3 | Dy1 Ni3 C1 | 3 | [
1,
1,
1
] | 3 | [
[
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0,
0
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[
0,
3.96727077,
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"Ni",
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] | 0.000001 | 5.097437 | pbe | true | 7a6b8c97b7c2b9bea2fe631073f3c44d_221_Dy1Ni3C1 |
[
"C",
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] | 15 | A8B6C | CEr8S6 | Er8 C1 S6 | 3 | [
1,
1,
1
] | 3 | [
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] | 0 | 1.275356 | pbe | true | 1245d0be521a400062d82906df5560a1_15_Mg2H16C4 |
[
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1,
1,
1
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[
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1
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[
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1,
1
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[
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1
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[
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[
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[
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] | [{"mass": null, "name": "Re", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Re"]}, {"mass": null, "name": "Ru", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ru"]}, {"mass": null, "name": "C", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["C"]}] | [
"Re",
"C",
"C",
"C",
"Ru"
] | 2023-11-16 06:57:59 | [
0.6,
0.2,
0.2
] | [
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[
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[
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] | -35.822267 | [
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[
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[
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[
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[
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] | -0.000095 | 10.289941 | pbe | true | 5b4d1e79eec24f031f246d49c87ed97f_221_Re1Ru1C3 |
[
"C",
"Re",
"Tm"
] | 7 | A4B2C | C2Re4Tm | Tm1 Re4 C2 | 3 | [
1,
1,
1
] | 3 | [
[
3.94983627,
0,
0
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[
0,
3.95986815,
0
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[
0,
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"Tm",
"Re",
"Re",
"Re",
"Re",
"C",
"C"
] | 2023-11-16 06:57:59 | [
0.2857142857142857,
0.5714285714285714,
0.14285714285714285
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[
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[
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[
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[
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] | -0 | 2.700554 | pbe | true | 0078a871a1b16da2bd45ddc212b7f065_65_Tm1Re4C2 |
[
"C",
"S",
"Si"
] | 8 | A2BC | C2SSi | Si2 C4 S2 | 3 | [
1,
1,
1
] | 3 | [
[
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0,
0
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[
0,
4.55358246,
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[
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] | agm002808309 | [
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] | [{"mass": null, "name": "S", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["S"]}, {"mass": null, "name": "C", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["C"]}, {"mass": null, "name": "Si", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Si"]}] | [
"C",
"C",
"C",
"C",
"S",
"S",
"Si",
"Si"
] | 2023-11-16 06:57:59 | [
0.5,
0.25,
0.25
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[
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[
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[
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] | -47.011717 | [
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[
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[
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[
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[
0,
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[
0,
0,
0
]
] | 0 | 2.508177 | pbe | true | 8815b43865b2dd73b80bd13ea7ca377c_122_Si2C4S2 |
[
"C",
"Se",
"Ta"
] | 5 | A2B2C | CSe2Ta2 | Ta2 C1 Se2 | 3 | [
1,
1,
1
] | 3 | [
[
3.27938927,
-1e-8,
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[
1.59491412,
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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": "Se", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Se"]}, {"mass": null, "name": "C", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["C"]}] | [
"Ta",
"Ta",
"C",
"Se",
"Se"
] | 2023-11-16 06:57:59 | [
0.2,
0.4,
0.4
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[
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[
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] | -43.904291 | [
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[
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[
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] | 0 | 0.469641 | pbe | true | f027b959a23f955b5d6d5e66fe146f75_12_Ta2C1Se2 |
[
"C",
"Tb",
"Y"
] | 12 | ABC | CTbY | Tb4 Y4 C4 | 3 | [
1,
1,
1
] | 3 | [
[
6.19206788,
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0
],
[
-1.18128154,
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0
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[
0,
0,
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] | agm001021086 | [
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[
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] | [{"mass": null, "name": "Tb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tb"]}, {"mass": null, "name": "C", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["C"]}, {"mass": null, "name": "Y", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Y"]}] | [
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"Tb",
"Tb",
"Tb",
"Y",
"Y",
"Y",
"Y",
"C",
"C",
"C",
"C"
] | 2023-11-16 06:57:59 | [
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[
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] | -84.300211 | [
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0.055,
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0.055,
0.055,
-0.011,
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[
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[
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[
0.00091178,
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]
] | 0.858782 | 9.582375 | pbe | true | 00c89f9035ed2ce1db29e7e89db2b2f2_14_Tb4Y4C4 |
[
"Ca",
"Cd",
"Ge"
] | 6 | ABC | CaCdGe | Ca2 Cd2 Ge2 | 3 | [
1,
1,
1
] | 3 | [
[
3.40461674,
-0.00070076,
0.00032088
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[
0.00052917,
8.35608424,
0.04083565
],
[
0.00022006,
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5.07988295
]
] | agm003054484 | [
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4.420960425852971,
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[
3.057064517108092,
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] | [{"mass": null, "name": "Ge", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ge"]}, {"mass": null, "name": "Cd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cd"]}, {"mass": null, "name": "Ca", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ca"]}] | [
"Ca",
"Ca",
"Ge",
"Ge",
"Cd",
"Cd"
] | 2023-11-16 06:57:59 | [
0.3333333333333333,
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] | [
[
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[
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[
0.0045946,
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]
] | -17.06211 | [
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[
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[
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[
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[
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[
-0.00077561,
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-0.0054027
]
] | 0 | 2.088014 | pbe | true | 6d5e3b1b9d26175f552aac8f2dadc9f2_10_Ca2Cd2Ge2 |
[
"Ca",
"Co",
"In"
] | 3 | ABC | CaCoIn | Ca1 In1 Co1 | 3 | [
1,
1,
1
] | 3 | [
[
5.99843041,
0.0100567,
-0.01094235
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[
5.0336513,
3.26261841,
-0.00462087
],
[
0.96477945,
0.28017078,
3.24047906
]
] | agm004090478 | [
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[
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[
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] | [{"mass": null, "name": "In", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["In"]}, {"mass": null, "name": "Co", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Co"]}, {"mass": null, "name": "Ca", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ca"]}] | [
"Ca",
"Co",
"In"
] | 2023-11-16 06:57:59 | [
0.3333333333333333,
0.3333333333333333,
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] | [
[
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[
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[
-0.0312205,
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]
] | -11.754807 | [
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[
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[
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0.00014754,
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[
0.00332941,
0.00098967,
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]
] | 0.78528 | 2.562452 | pbe | true | 7d4baec316895a64711c0673998c16d2_107_Ca1In1Co1 |
[
"Ca",
"Co",
"Si"
] | 3 | ABC | CaCoSi | Ca1 Co1 Si1 | 3 | [
1,
1,
1
] | 3 | [
[
4.28450329,
0,
0
],
[
2.14225164,
3.71048869,
0
],
[
2.14225164,
1.23682956,
3.49828229
]
] | agm003954725 | [
[
4.2845032849999996,
2.473659125,
1.749141145
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[
6.4267549275,
3.7104886875000003,
2.6237117175
],
[
0,
0,
0
]
] | [{"mass": null, "name": "Co", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Co"]}, {"mass": null, "name": "Ca", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ca"]}, {"mass": null, "name": "Si", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Si"]}] | [
"Ca",
"Co",
"Si"
] | 2023-11-16 06:57:59 | [
0.3333333333333333,
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] | [
[
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[
0,
1.7516812,
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[
0,
0,
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] | -14.284206 | [
0,
0,
0
] | [
[
0,
0,
0
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[
0,
0,
0
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[
0,
0,
0
]
] | -0.000031 | 2.437115 | pbe | true | 2e0181c1af3c6cdbab086532e713fdf9_216_Ca1Co1Si1 |
[
"Ca",
"Co",
"Ta"
] | 8 | A2BC | CaCo2Ta | Ca2 Ta2 Co4 | 3 | [
1,
1,
1
] | 3 | [
[
6.91448092,
0,
0
],
[
0,
6.91448092,
0
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[
3.45724046,
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3.0002827
]
] | agm002811284 | [
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0
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[
5.48429653184331,
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[
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[
0,
0,
0
],
[
6.91448092,
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]
] | [{"mass": null, "name": "Ta", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ta"]}, {"mass": null, "name": "Co", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Co"]}, {"mass": null, "name": "Ca", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ca"]}] | [
"Ca",
"Ca",
"Co",
"Co",
"Co",
"Co",
"Ta",
"Ta"
] | 2023-11-16 06:57:59 | [
0.25,
0.5,
0.25
] | [
[
2.313403,
0,
0
],
[
0,
2.313403,
0
],
[
0,
0,
2.5125728
]
] | -51.717915 | [
0,
0,
0,
0,
0,
0,
0,
0
] | [
[
0,
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0
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[
0,
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[
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[
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[
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],
[
0,
-0.00407656,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0 | 4.800824 | pbe | true | f2501c78d91b950b5342ccd08ad90743_122_Ca2Ta2Co4 |
[
"Ca",
"Cr",
"P"
] | 6 | A4BC | CaCrP4 | Ca1 Cr1 P4 | 3 | [
1,
1,
1
] | 3 | [
[
0,
3.73122523,
3.73122523
],
[
3.73122523,
0,
3.73122523
],
[
3.73122523,
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0
]
] | agm005446274 | [
[
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[
0,
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0
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[
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[
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[
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],
[
2.7507605050087425,
2.7507605050087425,
2.7507605050087425
]
] | [{"mass": null, "name": "Cr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cr"]}, {"mass": null, "name": "Ca", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ca"]}, {"mass": null, "name": "P", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["P"]}] | [
"Ca",
"Cr",
"P",
"P",
"P",
"P"
] | 2023-11-16 06:57:59 | [
0.16666666666666666,
0.16666666666666666,
0.6666666666666666
] | [
[
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0,
0
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[
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0
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[
0,
0,
1.4379857
]
] | -31.938497 | [
0.044,
3.946,
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-0.025,
-0.025,
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] | [
[
0,
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[
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[
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[
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[
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[
0.00205704,
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0.00205704
]
] | 4.487049 | 2.586935 | pbe | true | d9845b8eb90e6e9033345d083520886f_216_Ca1Cr1P4 |
[
"Ca",
"Cu",
"Mg"
] | 5 | A2B2C | Ca2CuMg2 | Ca2 Mg2 Cu1 | 3 | [
1,
1,
1
] | 3 | [
[
2.25301073,
-3.90232905,
0
],
[
2.25301073,
3.90232905,
0
],
[
0,
0,
8.42757668
]
] | agm005417140 | [
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2.25301073,
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[
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[
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] | [{"mass": null, "name": "Cu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cu"]}, {"mass": null, "name": "Ca", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ca"]}, {"mass": null, "name": "Mg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mg"]}] | [
"Ca",
"Ca",
"Mg",
"Mg",
"Cu"
] | 2023-11-16 06:57:59 | [
0.4,
0.2,
0.4
] | [
[
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0,
0
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[
0,
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[
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]
] | -11.019112 | [
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[
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[
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[
0,
0,
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[
0,
0,
0
]
] | -0.000875 | 3.742352 | pbe | true | 3dff892da2a1fa0b4fc749ca834d6998_164_Ca2Mg2Cu1 |
[
"Ca",
"Cu",
"Rh"
] | 4 | A2BC | CaCuRh2 | Ca1 Cu1 Rh2 | 3 | [
1,
1,
1
] | 3 | [
[
4.83330756,
0.0090583,
-0.01105466
],
[
3.95435968,
2.77920556,
-0.01105466
],
[
1.06971627,
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4.88337618
]
] | agm004197797 | [
[
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[
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[
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] | [{"mass": null, "name": "Cu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cu"]}, {"mass": null, "name": "Ca", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ca"]}, {"mass": null, "name": "Rh", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Rh"]}] | [
"Ca",
"Rh",
"Rh",
"Cu"
] | 2023-11-16 06:57:59 | [
0.25,
0.25,
0.5
] | [
[
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[
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],
[
0.269594,
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]
] | -20.934771 | [
0,
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[
0,
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[
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[
-0.00328749,
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[
0,
0,
0
]
] | 0.000017 | 2.290228 | pbe | true | 9fe1d6b87d45e5c876bd04652b71be44_12_Ca1Cu1Rh2 |
[
"Ca",
"Er",
"Pm"
] | 11 | A5B4C2 | Ca2Er4Pm5 | Ca2 Pm5 Er4 | 3 | [
1,
1,
1
] | 3 | [
[
7.57686274,
-2.22631285,
-4.93290949
],
[
-4.88991193,
7.67221964,
1.98127178
],
[
-3.25477901,
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]
] | agm005668225 | [
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[
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6.064415740245858
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] | [{"mass": null, "name": "Ca", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ca"]}, {"mass": null, "name": "Pm", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pm"]}, {"mass": null, "name": "Er", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Er"]}] | [
"Ca",
"Ca",
"Pm",
"Pm",
"Pm",
"Pm",
"Pm",
"Er",
"Er",
"Er",
"Er"
] | 2023-11-16 06:57:59 | [
0.18181818181818182,
0.36363636363636365,
0.45454545454545453
] | [
[
0.54366297,
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[
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0.00420445
],
[
-0.00055653,
0.00420336,
0.5292914
]
] | -43.944218 | [
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0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
[
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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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0.00403531,
0.00321526
],
[
0.00464666,
-0.00403531,
-0.00321526
]
] | 0.00002 | 15.718624 | pbe | true | 040c7c5c4e34a86da336432b3097bd38_12_Ca2Pm5Er4 |
[
"Ca",
"Eu",
"Sm"
] | 6 | A4BC | CaEuSm4 | Ca1 Sm4 Eu1 | 3 | [
1,
1,
1
] | 3 | [
[
6.86556867,
0,
0
],
[
3.43278433,
5.94575688,
0
],
[
3.43278433,
1.98191896,
5.60571334
]
] | agm001172038 | [
[
0,
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0
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[
3.4327843325000003,
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[
6.865572064703449,
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[
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[
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[
5.153360305144858,
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] | [{"mass": null, "name": "Ca", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ca"]}, {"mass": null, "name": "Sm", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sm"]}, {"mass": null, "name": "Eu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Eu"]}] | [
"Eu",
"Ca",
"Sm",
"Sm",
"Sm",
"Sm"
] | 2023-11-16 06:57:59 | [
0.16666666666666666,
0.16666666666666666,
0.6666666666666666
] | [
[
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0,
0
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[
0,
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0
],
[
0,
0,
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]
] | -30.05487 | [
6.897,
-0.012,
0.015,
0.015,
0.015,
0.015
] | [
[
0,
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[
0,
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[
0,
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[
0,
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[
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0.00016803,
0.00011882
],
[
-0.00029104,
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0.00011882
]
] | 7.353416 | 15.143043 | pbe | true | 49d0262aee46e1886e22a1cd165f7d88_216_Ca1Sm4Eu1 |
[
"Ca",
"F",
"La"
] | 4 | A2BC | CaF2La | Ca1 La1 F2 | 3 | [
1,
1,
1
] | 3 | [
[
2.10231616,
0,
7.77359552
],
[
-1.05115808,
1.8206592,
7.77359552
],
[
-1.05115808,
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7.77359552
]
] | agm002764516 | [
[
0,
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0
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[
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21.071533076715035
],
[
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1.0235930186581751e-18,
2.249253483284966
],
[
0,
0,
11.66039328
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] | [{"mass": null, "name": "F", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["F"]}, {"mass": null, "name": "Ca", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ca"]}, {"mass": null, "name": "La", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["La"]}] | [
"Ca",
"F",
"F",
"La"
] | 2023-11-16 06:57:59 | [
0.25,
0.5,
0.25
] | [
[
1.524916,
0,
0
],
[
0,
1.524916,
0
],
[
0,
0,
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]
] | -20.528406 | [
0.017,
0.001,
0.001,
0.016
] | [
[
0,
0,
0
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[
0,
0,
0.02046993
],
[
0,
0,
-0.02046993
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[
0,
0,
0
]
] | 0.091419 | 4.020994 | pbe | true | 87cbfd35231d5f6a871ea8e8ab4a0cba_166_Ca1La1F2 |
[
"Ca",
"F",
"Rb"
] | 11 | A7B3C | CaF7Rb3 | Rb3 Ca1 F7 | 3 | [
1,
1,
1
] | 3 | [
[
6.69638106,
-0.32124602,
0.04221734
],
[
-0.11020775,
6.7031763,
0.04221734
],
[
3.02910075,
2.93516567,
5.37999139
]
] | agm002270438 | [
[
3.2669311925085784,
3.165620781214161,
5.078872729444179
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[
6.710609298314805,
2.7374588644371,
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[
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[
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[
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[
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[
1.5433826481317492,
1.4955209940388332,
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]
] | [{"mass": null, "name": "F", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["F"]}, {"mass": null, "name": "Ca", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ca"]}, {"mass": null, "name": "Rb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Rb"]}] | [
"Ca",
"Rb",
"Rb",
"Rb",
"F",
"F",
"F",
"F",
"F",
"F",
"F"
] | 2023-11-16 06:57:59 | [
0.09090909090909091,
0.6363636363636364,
0.2727272727272727
] | [
[
2.4996712,
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[
0.89988154,
2.442966,
0.43107176
],
[
0.44486734,
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1.3839304
]
] | -45.992881 | [
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0.005,
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0.005,
0.013,
0.427,
0.433,
0.426,
0.051,
0.436,
0.022
] | [
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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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[
0.01755681,
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-0.04114155
],
[
-0.02327194,
-0.02255025,
-0.01689101
]
] | 2.00005 | 0.820429 | pbe | true | 6e3abe50cf710bec44e751af0e6f8b37_8_Rb3Ca1F7 |
[
"Ca",
"Ga",
"La"
] | 3 | ABC | CaGaLa | Ca1 La1 Ga1 | 3 | [
1,
1,
1
] | 3 | [
[
0,
3.65088652,
3.65088652
],
[
3.65088652,
0,
3.65088652
],
[
3.65088652,
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0
]
] | agm003054360 | [
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[
1.82544326,
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1.82544326
],
[
3.65088652,
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3.65088652
]
] | [{"mass": null, "name": "La", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["La"]}, {"mass": null, "name": "Ca", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ca"]}, {"mass": null, "name": "Ga", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ga"]}] | [
"Ca",
"Ga",
"La"
] | 2023-11-16 06:57:59 | [
0.3333333333333333,
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0.3333333333333333
] | [
[
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0
],
[
0,
0.3462768,
0
],
[
0,
0,
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]
] | -9.299662 | [
0,
0,
0
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.000001 | 1.140597 | pbe | true | 1c5b944629690aeff79ec71edc69f0e9_216_Ca1La1Ga1 |
[
"Ca",
"Ga",
"O"
] | 9 | A5B2C2 | Ca2Ga2O5 | Ca2 Ga2 O5 | 3 | [
1,
1,
1
] | 3 | [
[
3.93840502,
0,
0
],
[
-1.96920251,
5.34473921,
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],
[
0,
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]
] | agm003316690 | [
[
-0.0000019495104847630764,
3.1163685981872478,
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],
[
1.9692044595104847,
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[
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[
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[
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[
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[
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],
[
1.969200560489515,
3.1044047545762288,
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],
[
0,
0,
0
]
] | [{"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "Ca", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ca"]}, {"mass": null, "name": "Ga", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ga"]}] | [
"Ca",
"Ca",
"Ga",
"Ga",
"O",
"O",
"O",
"O",
"O"
] | 2023-11-16 06:57:59 | [
0.2222222222222222,
0.2222222222222222,
0.5555555555555556
] | [
[
0.7726176,
0,
0
],
[
0,
0.8060303,
0.05949477
],
[
0,
0.05949435,
0.71763647
]
] | -55.403863 | [
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
[
0,
-0.00115429,
-0.00229952
],
[
0,
0.00115429,
0.00229952
],
[
0,
-0.00056226,
0.00253519
],
[
0,
0.00056226,
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],
[
0,
0.00073249,
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],
[
0,
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[
0,
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-0.00039948
],
[
0,
0.00028464,
0.00039948
],
[
0,
0,
0
]
] | 0 | 0 | pbe | true | cc6a5bd66afd77cb6cd349ae02ced1ee_12_Ca2Ga2O5 |
[
"Ca",
"Ga",
"Rh"
] | 9 | ABC | CaGaRh | Ca3 Ga3 Rh3 | 3 | [
1,
1,
1
] | 3 | [
[
4.31838616,
0,
0
],
[
0,
6.81446473,
0
],
[
0,
-3.40723237,
5.90149957
]
] | agm002203642 | [
[
2.15919308,
-1.977901218787867,
3.425825398629643
],
[
2.15919308,
3.9558024317707257,
0
],
[
2.15919308,
1.4293311470171413,
2.4756741713703567
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[
0,
3.407232397405657,
1.9671665036616681
],
[
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0,
0
],
[
0,
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3.9343330663383322
],
[
0,
5.9917054400106435,
1.425060890721021
],
[
0,
2.584473072425387,
4.476438679278979
],
[
0,
-1.76171379243603,
5.90149957
]
] | [{"mass": null, "name": "Ca", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ca"]}, {"mass": null, "name": "Rh", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Rh"]}, {"mass": null, "name": "Ga", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ga"]}] | [
"Ca",
"Ca",
"Ca",
"Rh",
"Rh",
"Rh",
"Ga",
"Ga",
"Ga"
] | 2023-11-16 06:57:59 | [
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] | [
[
3.3142684,
0,
0
],
[
0,
7.8221927,
0
],
[
0,
0,
7.8221927
]
] | -42.648118 | [
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
[
0,
0.00077721,
-0.00134616
],
[
0,
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0
],
[
0,
0.00077721,
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],
[
0,
0,
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[
0,
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[
0,
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[
0,
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0.01695265
],
[
0,
-0.00978762,
-0.01695265
],
[
0,
0.01957524,
0
]
] | 0 | 4.7393 | pbe | true | 0f9a06c7ad65b5aa5620058cb53db30a_189_Ca3Ga3Rh3 |
[
"Ca",
"Ge",
"Ir"
] | 5 | A2B2C | CaGe2Ir2 | Ca1 Ge2 Ir2 | 3 | [
1,
1,
1
] | 3 | [
[
4.27847665,
0,
0
],
[
0,
4.27847665,
0
],
[
2.13923833,
2.13923833,
5.17720068
]
] | agm002915171 | [
[
4.2784766525,
2.1392383275,
2.58860034
],
[
2.1392383275,
4.2784766525,
2.58860034
],
[
2.1392383048448496,
2.1392383048448496,
1.2810805504676677
],
[
4.27847667515515,
4.27847667515515,
3.8961201295323327
],
[
0,
0,
0
]
] | [{"mass": null, "name": "Ge", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ge"]}, {"mass": null, "name": "Ca", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ca"]}, {"mass": null, "name": "Ir", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ir"]}] | [
"Ge",
"Ge",
"Ir",
"Ir",
"Ca"
] | 2023-11-16 06:57:59 | [
0.2,
0.4,
0.4
] | [
[
2.1405258,
0,
0
],
[
0,
2.1405258,
0
],
[
0,
0,
2.0548997
]
] | -31.377674 | [
0,
0,
0,
0,
0
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
-0.00197616
],
[
0,
0,
0.00197616
],
[
0,
0,
0
]
] | 0 | 3.160324 | pbe | true | cc65895cd8938cae4bdba3838cfc658f_139_Ca1Ge2Ir2 |
[
"Ca",
"Hf",
"Pb"
] | 5 | A3BC | CaHf3Pb | Ca1 Hf3 Pb1 | 3 | [
1,
1,
1
] | 3 | [
[
5.43368897,
0,
0
],
[
0,
5.43368897,
0
],
[
0,
0,
5.43368897
]
] | agm002440830 | [
[
0,
0,
0
],
[
2.716844485,
2.716844485,
2.716844485
],
[
0,
2.716844485,
0
],
[
0,
0,
2.716844485
],
[
2.716844485,
0,
0
]
] | [{"mass": null, "name": "Hf", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Hf"]}, {"mass": null, "name": "Pb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pb"]}, {"mass": null, "name": "Ca", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ca"]}] | [
"Pb",
"Ca",
"Hf",
"Hf",
"Hf"
] | 2023-11-16 06:57:59 | [
0.2,
0.6,
0.2
] | [
[
2.3583698,
0,
0
],
[
0,
2.3583698,
0
],
[
0,
0,
2.3583698
]
] | -30.006323 | [
0,
0,
0,
0,
0
] | [
[
0,
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0
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[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | -0.000002 | 6.624634 | pbe | true | 778563f5146324f084b14e3e9b100d00_221_Ca1Hf3Pb1 |
[
"Ca",
"Hg",
"Y"
] | 5 | A3BC | CaHg3Y | Ca1 Y1 Hg3 | 3 | [
1,
1,
1
] | 3 | [
[
5.47454973,
0,
0
],
[
0,
5.47454973,
0
],
[
0,
0,
5.47454973
]
] | agm002443276 | [
[
2.737274865,
2.737274865,
2.737274865
],
[
0,
0,
0
],
[
0,
2.737274865,
0
],
[
0,
0,
2.737274865
],
[
2.737274865,
0,
0
]
] | [{"mass": null, "name": "Hg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Hg"]}, {"mass": null, "name": "Ca", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ca"]}, {"mass": null, "name": "Y", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Y"]}] | [
"Y",
"Ca",
"Hg",
"Hg",
"Hg"
] | 2023-11-16 06:57:59 | [
0.2,
0.6,
0.2
] | [
[
2.9743063,
0,
0
],
[
0,
2.9743063,
0
],
[
0,
0,
2.9743063
]
] | -7.975727 | [
0,
0,
0,
0,
0
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0.000001 | 6.481985 | pbe | true | 368e98c7cd4f67d219010aaec205e58c_221_Ca1Y1Hg3 |
[
"Ca",
"In",
"S"
] | 12 | A3B2C | Ca2InS3 | Ca4 In2 S6 | 3 | [
1,
1,
1
] | 3 | [
[
5.58448877,
0,
0
],
[
0,
8.34224722,
0.05724158
],
[
0,
-4.03704316,
7.30059229
]
] | agm003432802 | [
[
2.753176083393508,
4.932078490752977,
3.6873618251024927
],
[
5.545420468393508,
3.5069314834436023,
1.2517060991553108
],
[
2.753176083393508,
0.798272576556399,
6.106127770844689
],
[
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3.6704720448975072
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[
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3.5833922557391826,
6.124217236005639
],
[
2.753189095252342,
0.7218118042608184,
1.233616633994361
],
[
5.54548038995801,
4.928508027463293,
3.6509031046268126
],
[
2.75323600495801,
3.536966022328938,
1.272680201783674
],
[
5.54548038995801,
0.7682380376710632,
6.085153668216326
],
[
2.75323600495801,
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3.7069307653731873
],
[
2.752954770103553,
3.583982068695403,
6.125225259245829
],
[
5.545199155103552,
0.7212219913045984,
1.2326086107541712
]
] | [{"mass": null, "name": "S", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["S"]}, {"mass": null, "name": "In", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["In"]}, {"mass": null, "name": "Ca", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ca"]}] | [
"Ca",
"Ca",
"Ca",
"Ca",
"In",
"In",
"S",
"S",
"S",
"S",
"S",
"S"
] | 2023-11-16 06:57:59 | [
0.3333333333333333,
0.16666666666666666,
0.5
] | [
[
0.5736372,
0,
0
],
[
0,
0.97894627,
0.03981005
],
[
0,
0.03981005,
1.0236902
]
] | -55.604454 | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
[
0,
-0.00167683,
0.00131393
],
[
0,
-0.00196694,
0.00081811
],
[
0,
0.00196694,
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],
[
0,
0.00167683,
-0.00131393
],
[
0,
0.00147319,
0.00251776
],
[
0,
-0.00147319,
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],
[
0,
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[
0,
0.00316577,
0.00236473
],
[
0,
-0.00316577,
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],
[
0,
0.00051057,
0.00391834
],
[
0,
-0.00144439,
-0.00246854
],
[
0,
0.00144439,
0.00246854
]
] | -0.000007 | 4.483617 | pbe | true | 43a05b04ae2f50c0a53e57407cb4a3a9_63_Ca4In2S6 |
[
"Ca",
"Ir",
"Pa"
] | 6 | A4BC | CaIr4Pa | Ca1 Pa1 Ir4 | 3 | [
1,
1,
1
] | 3 | [
[
5.35759873,
0,
0
],
[
2.67879937,
4.63981661,
0
],
[
2.67879937,
1.54660554,
4.37446105
]
] | agm001171798 | [
[
2.6787993675,
1.5466055374999998,
1.0936152625
],
[
0,
0,
0
],
[
5.3576014125548825,
3.0932095271499818,
0.5540501201982114
],
[
5.357601412554882,
1.5534333072787707,
2.731622535113579
],
[
6.691086737153822,
3.863097639574548,
2.731622535113579
],
[
4.024116092933864,
3.863097639574548,
2.731622535113579
]
] | [{"mass": null, "name": "Pa", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pa"]}, {"mass": null, "name": "Ca", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ca"]}, {"mass": null, "name": "Ir", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ir"]}] | [
"Ca",
"Pa",
"Ir",
"Ir",
"Ir",
"Ir"
] | 2023-11-16 06:57:59 | [
0.16666666666666666,
0.6666666666666666,
0.16666666666666666
] | [
[
3.0448396,
0,
0
],
[
0,
3.0448396,
0
],
[
0,
0,
3.0448396
]
] | -50.824366 | [
0,
0,
0,
0,
0,
0
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0.00153684
],
[
0,
0.00144895,
-0.00051228
],
[
-0.00125482,
-0.00072447,
-0.00051228
],
[
0.00125482,
-0.00072447,
-0.00051228
]
] | 0.00012 | 4.83722 | pbe | true | 7d99ba58b0c8de41fd6ea6a2155a22f0_216_Ca1Pa1Ir4 |
[
"Ca",
"Ir",
"Pm"
] | 7 | A3B2C2 | Ca3Ir2Pm2 | Ca3 Pm2 Ir2 | 3 | [
1,
1,
1
] | 3 | [
[
3.99078843,
-0.00088077,
-0.89538676
],
[
-2.50806608,
5.8912919,
-1.84186818
],
[
-0.14059936,
-0.21430518,
8.72160865
]
] | agm005555308 | [
[
1.995394215,
-0.000440385,
-0.44769338
],
[
-1.3672635278800531,
4.783273666221658,
3.247159034716642
],
[
2.7093865178800534,
0.8928322837783426,
2.7371946752833582
],
[
1.2782069950672372,
2.6625282498923917,
5.701887391691098
],
[
0.06391599493276244,
3.013577700107608,
0.2824663183089014
],
[
-2.0571637640556664,
4.835466810386015,
0.16790830624913872
],
[
3.3992867540556664,
0.840639139613986,
5.816445403750861
]
] | [{"mass": null, "name": "Ir", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ir"]}, {"mass": null, "name": "Ca", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ca"]}, {"mass": null, "name": "Pm", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pm"]}] | [
"Ca",
"Ca",
"Ca",
"Pm",
"Pm",
"Ir",
"Ir"
] | 2023-11-16 06:57:59 | [
0.42857142857142855,
0.2857142857142857,
0.2857142857142857
] | [
[
1.5454177,
0.05380601,
-0.07109531
],
[
0.05380597,
1.3442618,
0.14129075
],
[
-0.07109528,
0.1412906,
1.2973241
]
] | -36.330055 | [
0,
0,
0,
0,
0,
0,
0
] | [
[
0,
0,
0
],
[
-0.00021909,
0.00130943,
-0.00202184
],
[
0.00021909,
-0.00130943,
0.00202184
],
[
0.00034118,
0.00402261,
-0.00051286
],
[
-0.00034118,
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0.00051286
],
[
0.00008431,
0.00163118,
-0.00072445
],
[
-0.00008431,
-0.00163118,
0.00072445
]
] | -0.000008 | 2.537667 | pbe | true | d2b2a145fe1ed7613f05191fb8414dc4_12_Ca3Pm2Ir2 |
[
"Ca",
"Ir",
"Tm"
] | 4 | A2BC | CaIrTm2 | Ca1 Tm2 Ir1 | 3 | [
1,
1,
1
] | 3 | [
[
3.45478032,
0,
0
],
[
0,
3.45478032,
0
],
[
0,
0,
9.34985726
]
] | agm001143388 | [
[
1.72739016,
1.72739016,
4.67492863
],
[
1.72739016,
1.72739016,
0
],
[
0,
0,
7.755332883375318
],
[
0,
0,
1.5945243766246824
]
] | [{"mass": null, "name": "Tm", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tm"]}, {"mass": null, "name": "Ca", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ca"]}, {"mass": null, "name": "Ir", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ir"]}] | [
"Ca",
"Ir",
"Tm",
"Tm"
] | 2023-11-16 06:57:59 | [
0.25,
0.25,
0.5
] | [
[
1.0611187,
0,
0
],
[
0,
1.0611187,
0
],
[
0,
0,
1.0423726
]
] | -21.64347 | [
0,
0,
0,
0
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0.0024589
],
[
0,
0,
-0.0024589
]
] | -0.000002 | 3.142996 | pbe | true | 9eadd36091e413190e08d47b56f9e083_123_Ca1Tm2Ir1 |
[
"Ca",
"Ir",
"V"
] | 12 | ABC | CaIrV | Ca4 V4 Ir4 | 3 | [
1,
1,
1
] | 3 | [
[
7.22735438,
0,
-0.00002027
],
[
0,
4.18143896,
0
],
[
-6.9739575,
0,
8.1981221
]
] | agm002053060 | [
[
-1.470180762872111,
0,
7.62508585824299
],
[
1.7235776428721106,
0,
0.5730159717570111
],
[
2.016797987127889,
2.09071948,
3.526024808242989
],
[
-1.7634011071278894,
2.09071948,
4.672077021757012
],
[
0.6215001823103805,
0,
5.326866145840887
],
[
-0.3681033023103802,
0,
2.8712356841591142
],
[
4.108478932310381,
2.09071948,
1.2278050958408866
],
[
-3.8550820523103804,
2.09071948,
6.970296734159114
],
[
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0,
5.746709208222691
],
[
4.495416299464894,
0,
2.45139262177731
],
[
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2.09071948,
1.6476481582226903
],
[
1.0084375494648938,
2.09071948,
6.55045367177731
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] | [{"mass": null, "name": "Ca", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ca"]}, {"mass": null, "name": "Ir", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ir"]}, {"mass": null, "name": "V", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["V"]}] | [
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] | 2023-11-16 06:57:59 | [
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] | 0.000018 | 8.717863 | pbe | true | 910cf61288c4d0ea3bc4c9a034a29076_12_Ca4V4Ir4 |
[
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1,
1,
1
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"La",
"La",
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] | 2023-11-16 06:57:59 | [
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] | 0.000082 | 17.267435 | pbe | true | e3995a2385381183042f41cbdc606494_121_Ca1La4Pr6 |
[
"Ca",
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1,
1,
1
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] | -0.000013 | 8.991657 | pbe | true | db213910a1c6e7f55ce8a632c09aa757_129_Ca2La2Th2 |
[
"Ca",
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1,
1,
1
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[
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"Na",
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] | 0.000096 | 4.566287 | pbe | true | 78c3d0f44a3a06e296af426dc4ffceda_216_Na1Li4Ca1 |
[
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1,
1,
1
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] | 4.19911 | 9.53072 | pbe | true | 75ba8f04f517f1cafd33d345ab8f3113_122_Li4Ca2Ta2 |
[
"Ca",
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1,
1,
1
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[
3.9990032,
0,
0
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[
0,
3.98313095,
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] | 3.552486 | 4.898861 | pbe | true | 6cc2e4e0745f6fb30d65c0eb4329b882_47_Sr2Ca1Mn1 |
[
"Ca",
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"Pd"
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1,
1,
1
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] | -0.000005 | 10.707354 | pbe | true | 6e0307f4305705cf90c8282e05f22d39_64_Na4Ca10Pd4 |
[
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1,
1
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[
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] | 0 | 6.643036 | pbe | true | 8319489638ef4e91409e5ec7ad8bfa7c_38_Ca2Ni2W2 |