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
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] | -0.000298 | 15.467918 | pbe | true | 567e1571a18f9324382d11dceb0bf559_142_Co8Sn24 |
[
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1,
1
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] | -0.000016 | 3.936116 | pbe | true | 34d0f56874914e970844e887b1393ca0_71_Ti2Ni2 |
[
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1
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] | 10.127711 | 21.962679 | pbe | true | 0d3b0831c7e25159be5260236c34166b_1_Co14Te14 |
[
"Co",
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] | 0.000043 | 5.229122 | pbe | true | 3ca54bbef6d58ad0e3d7f714dbb5d249_221_Co1W4 |
[
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0
]
] | -0.0061 | 13.996323 | pbe | true | 1a235bd235e8fef40a10cfd4fdbcbb6f_176_Co6W6 |
[
"Co",
"Zn"
] | 8 | A3B | CoZn3 | Co1 Zn3 | 2 | [
1,
1,
1
] | 3 | [
[
5.286391,
0,
0
],
[
-2.643195,
4.57815,
0
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[
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0,
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] | [{"mass": null, "name": "Co", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Co"]}, {"mass": null, "name": "Zn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Zn"]}] | [
"Co",
"Co",
"Zn",
"Zn",
"Zn",
"Zn",
"Zn",
"Zn"
] | 2024-11-01 00:00:00 | [
0.25,
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] | -22.1603 | [
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] | 0.009887 | null | pbe | true | c1449f53cf7d74a279967e721bb3d33d_194_Zn6Co2 |
[
"Cr",
"Mg"
] | 9 | A2B | CrMg2 | Mg6 Cr3 | 2 | [
1,
1,
1
] | 3 | [
[
4.16824656,
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0
],
[
4.16824656,
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0
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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": "Mg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mg"]}] | [
"Mg",
"Mg",
"Mg",
"Mg",
"Mg",
"Mg",
"Cr",
"Cr",
"Cr"
] | 2023-11-16 06:57:59 | [
0.3333333333333333,
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3.698,
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[
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]
] | 12.280543 | 4.73338 | pbe | true | ced83ef4eefddb4e89cb5b83a9ae313b_189_Mg6Cr3 |
[
"Te",
"Zn"
] | 3 | A2B | TeZn2 | Zn2 Te1 | 2 | [
1,
1,
1
] | 3 | [
[
4.81441751,
0,
0
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[
2.40720875,
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"Te",
"Zn",
"Zn"
] | 2023-11-16 06:57:59 | [
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[
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[
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] | 0 | 1.539207 | pbe | true | 8a423a37a8d54ac639764b4f80c6c8f2_225_Zn2Te1 |
[
"Cr",
"Os"
] | 9 | A7B2 | Cr2Os7 | Cr2 Os7 | 2 | [
1,
1,
1
] | 3 | [
[
6.29900831,
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0
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[
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"Cr",
"Cr",
"Os",
"Os",
"Os",
"Os",
"Os",
"Os",
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] | 2023-11-16 06:57:59 | [
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] | -84.285283 | [
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] | 5.326702 | 9.382641 | pbe | true | 49ece15069680c61a9ddba6ff9b51943_3_Cr2Os7 |
[
"Cr",
"Sc"
] | 16 | A3B | CrSc3 | Sc12 Cr4 | 2 | [
1,
1,
1
] | 3 | [
[
6.29912218,
0,
0
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[
-3.14956109,
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0
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[
0,
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] | [{"mass": null, "name": "Cr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cr"]}, {"mass": null, "name": "Sc", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sc"]}] | [
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"Sc",
"Sc",
"Sc",
"Sc",
"Sc",
"Sc",
"Sc",
"Sc",
"Cr",
"Cr",
"Cr",
"Cr"
] | 2023-11-16 06:57:59 | [
0.25,
0.75
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[
0,
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[
0,
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3.055,
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[
0,
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0
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] | 8.024112 | 24.419266 | pbe | true | df968eaec1bde900198a586e10b16986_194_Sc12Cr4 |
[
"Cr",
"Sb"
] | 2 | AB | CrSb | Cr1 Sb1 | 2 | [
1,
1,
1
] | 3 | [
[
3.3246796,
0.21247019,
0
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[
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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": "Sb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sb"]}] | [
"Cr",
"Sb"
] | 2023-11-16 06:57:59 | [
0.5,
0.5
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[
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[
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[
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] | -12.931359 | [
3.547,
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] | [
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0,
0,
0
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[
0,
0,
0
]
] | 3.778673 | 1.525272 | pbe | true | c3e5dbc5e2dcc638744868043e62d5d5_65_Cr1Sb1 |
[
"Cr",
"Se"
] | 11 | A6B5 | Cr5Se6 | Cr5 Se6 | 2 | [
1,
1,
1
] | 3 | [
[
9.67215468,
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0
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[
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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": "Se", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Se"]}] | [
"Cr",
"Cr",
"Cr",
"Cr",
"Cr",
"Se",
"Se",
"Se",
"Se",
"Se",
"Se"
] | 2023-11-16 06:57:59 | [
0.45454545454545453,
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] | [
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[
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] | -68.559735 | [
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2.968,
2.967,
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],
[
-0.00203924,
0.00109594,
-0.00148759
]
] | 18.034342 | 5.243655 | pbe | true | 1cfe17de03a099e0f6ee6ada1519505f_183_Cr5Se6 |
[
"Cs",
"Ni"
] | 4 | AB | CsNi | Cs2 Ni2 | 2 | [
1,
1,
1
] | 3 | [
[
3.55081781,
0,
0
],
[
0,
3.55081781,
0
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[
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] | agm004460979 | [
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] | [{"mass": null, "name": "Ni", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ni"]}, {"mass": null, "name": "Cs", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cs"]}] | [
"Cs",
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"Ni",
"Ni"
] | 2023-11-16 06:57:59 | [
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[
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[
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] | -10.595844 | [
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[
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0
]
] | 1.201796 | 7.470734 | pbe | true | e9b998f55f71d39ca5439f6d33cc9e23_129_Cs2Ni2 |
[
"Cr",
"Zn"
] | 6 | A5B | CrZn5 | Zn5 Cr1 | 2 | [
1,
1,
1
] | 3 | [
[
2.83325408,
0,
0
],
[
-1.41662573,
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[
1e-8,
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] | agm003197129 | [
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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": "Zn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Zn"]}] | [
"Cr",
"Zn",
"Zn",
"Zn",
"Zn",
"Zn"
] | 2023-11-16 06:57:59 | [
0.16666666666666666,
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] | 3.357805 | 2.452689 | pbe | true | bdb585e6e998659cd9a378e2dd83ca8e_8_Zn5Cr1 |
[
"Cu",
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1
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] | 2.632546 | 2.106596 | pbe | true | 37939288207085882177b7e6f5ba332f_139_Fe1Cu2 |
[
"Cu",
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] | -0 | 11.898186 | pbe | true | f6d863324096935bc9d0ca376a8a414c_62_Nd8Cu4 |
[
"Cu",
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1,
1
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] | 0 | 1.51973 | pbe | true | 2de0d4fef5af0f2c1b7fb4c460846008_166_Cu1S2 |
[
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] | 0.000001 | 14.368366 | pbe | true | 6bc80bcb3dee57186da1ca6e87d9ad8b_62_Tm8Cu4 |
[
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1,
1
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[
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1
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] | -0.000005 | 3.140074 | pbe | true | 9431691b60c3fa3c865f6f6fc59e350b_4_Dy4P4 |
[
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1,
1
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] | -0.000092 | 6.485057 | pbe | true | f0ae6856c7128a3eeb816395b74048d3_139_Tb2Dy1 |
[
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] | 0.000003 | 14.234303 | pbe | true | ee864042cef1bd2ab7379d1165a5d7b1_139_Dy5Th4 |
[
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1
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[
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] | -0.000118 | 4.991458 | pbe | true | f512563a819509cac73954ae0309c061_8_Fe1Re5 |
[
"Fe",
"Ti"
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1,
1,
1
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] | 11.864474 | 9.534687 | pbe | true | 3d9a41bebe7bb2027c51adba3e955874_141_Ti4Fe8 |
[
"Ga",
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1,
1
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] | 0 | 2.281845 | pbe | true | b53ca88c337391a41567835ed691426a_139_In4Ga3 |
[
"Ga",
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1,
1
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] | -0.000009 | 4.818766 | pbe | true | d11eca2e2fa68925786e7eb9ff19203f_62_Li8Ga8 |
[
"In",
"Ru"
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1,
1,
1
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] | 0.01841 | 5.056103 | pbe | true | 071a4f8b2951398c217ee80d9afa00d6_129_In2Ru2 |
[
"Ga",
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1,
1,
1
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[
3.21370336,
0,
0
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] | -0 | 0 | pbe | true | ecc0c6503f964eda210579a69d75b7ec_216_Ga1N1 |
[
"Ga",
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1,
1,
1
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] | 0.000002 | 9.251699 | pbe | true | cde6ab729686cd28767629aec686cdcc_227_Sc2Ga4 |
[
"Ga",
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1,
1
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[
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] | 0.000079 | 11.151676 | pbe | true | 9647687d2c17acfc7c5c2650c5bafbd0_36_Tb8Ga4 |
[
"Ga",
"Th"
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1,
1,
1
] | 3 | [
[
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[
0,
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] | 0.000005 | 5.278965 | pbe | true | 7ba8f03af202f249c7773c658283fe8b_25_Th3Ga1 |
[
"Ga",
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1,
1,
1
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[
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[
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] | [{"mass": null, "name": "Yb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Yb"]}, {"mass": null, "name": "Ga", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ga"]}] | [
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"Yb",
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"Yb",
"Yb",
"Yb",
"Yb",
"Yb",
"Ga",
"Ga",
"Ga",
"Ga"
] | 2023-11-16 06:57:59 | [
0.3333333333333333,
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[
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] | 0 | 9.62385 | pbe | true | 573e4c50b29d6ff4766b34a701010b0c_62_Yb8Ga4 |
[
"Gd",
"Ge"
] | 3 | A2B | GdGe2 | Gd1 Ge2 | 2 | [
1,
1,
1
] | 3 | [
[
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0,
0
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[
0,
3.56039286,
0
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[
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"Ge",
"Ge",
"Gd"
] | 2023-11-16 06:57:59 | [
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[
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]
] | 7.439127 | 1.270647 | pbe | true | dd0f472ba0b2da139b25a5b537932d9b_139_Gd1Ge2 |
[
"Gd",
"P"
] | 12 | AB | GdP | Gd6 P6 | 2 | [
1,
1,
1
] | 3 | [
[
17.80842361,
0,
0
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[
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[
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"Gd",
"Gd",
"Gd",
"Gd",
"Gd",
"P",
"P",
"P",
"P",
"P",
"P"
] | 2023-11-16 06:57:59 | [
0.5,
0.5
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[
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[
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[
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[
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] | 42.000816 | 1.060836 | pbe | true | d92e8d6c9d362f60131039fe100c5449_11_Gd6P6 |
[
"Gd",
"Sm"
] | 4 | A3B | GdSm3 | Sm3 Gd1 | 2 | [
1,
1,
1
] | 3 | [
[
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0,
0
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[
0,
5.11381335,
0
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[
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] | [{"mass": null, "name": "Gd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Gd"]}, {"mass": null, "name": "Sm", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sm"]}] | [
"Gd",
"Sm",
"Sm",
"Sm"
] | 2023-11-16 06:57:59 | [
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0.75
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[
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] | -28.187128 | [
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[
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[
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[
0,
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] | 7.240059 | 6.528336 | pbe | true | bb9db7c45b4ed7a230b076d20d0e406f_221_Sm3Gd1 |
[
"Ge",
"Nb"
] | 16 | AB | GeNb | Nb8 Ge8 | 2 | [
1,
1,
1
] | 3 | [
[
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0,
0
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[
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": "Nb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Nb"]}] | [
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"Nb",
"Nb",
"Nb",
"Ge",
"Ge",
"Ge",
"Ge",
"Ge",
"Ge",
"Ge",
"Ge"
] | 2023-11-16 06:57:59 | [
0.5,
0.5
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[
0,
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[
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[
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[
-0.01066341,
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] | -0.000057 | 15.988332 | pbe | true | be6db3dcfa42a861fde7a80417fa6772_217_Nb8Ge8 |
[
"Ge",
"Pu"
] | 6 | A2B | Ge2Pu | Pu2 Ge4 | 2 | [
1,
1,
1
] | 3 | [
[
5.57135398,
0,
0
],
[
2.78567699,
4.82493408,
0
],
[
2.78567699,
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] | agm001630483 | [
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] | [{"mass": null, "name": "Ge", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ge"]}, {"mass": null, "name": "Pu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pu"]}] | [
"Ge",
"Ge",
"Ge",
"Ge",
"Pu",
"Pu"
] | 2023-11-16 06:57:59 | [
0.6666666666666666,
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]
] | -48.781315 | [
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5.583,
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] | [
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0,
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[
0,
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[
0,
0,
0
]
] | 11.922596 | 13.854793 | pbe | true | 9df9570f847203dde07cd78a56ede9ff_227_Pu2Ge4 |
[
"H",
"Rb"
] | 6 | A5B | H5Rb | Rb1 H5 | 2 | [
1,
1,
1
] | 3 | [
[
5.22393042,
0,
0
],
[
-2.61196521,
3.31282636,
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[
0,
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] | agm005546625 | [
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] | [{"mass": null, "name": "H", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["H"]}, {"mass": null, "name": "Rb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Rb"]}] | [
"Rb",
"H",
"H",
"H",
"H",
"H"
] | 2023-11-16 06:57:59 | [
0.8333333333333334,
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[
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[
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[
0,
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] | -17.833037 | [
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[
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[
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[
0,
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[
0,
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]
] | 0 | 0 | pbe | true | 8dbdf6ca6d20ffbb6f04d29ec86ed54f_12_Rb1H5 |
[
"H",
"Sc"
] | 4 | A3B | H3Sc | Sc1 H3 | 2 | [
1,
1,
1
] | 3 | [
[
3.4700506,
0,
0
],
[
-1.7350253,
3.00515197,
0
],
[
0,
0,
17.23633378
]
] | agm2000001469 | [
[
0,
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[
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[
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] | [{"mass": null, "name": "H", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["H"]}, {"mass": null, "name": "Sc", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sc"]}] | [
"Sc",
"H",
"H",
"H"
] | 2023-11-16 06:57:59 | [
0.75,
0.25
] | [
[
3.79518,
0,
0
],
[
0,
3.79518,
0
],
[
0,
0,
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]
] | -16.49556 | [
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0
] | [
[
0,
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[
0,
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[
0,
0,
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[
0,
0,
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]
] | 0.000002 | 0.363308 | pbe | true | b023f02bc7890ce663595f70cf7db8d7_183_Sc1H3 |
[
"Hf",
"Se"
] | 12 | A2B | HfSe2 | Hf4 Se8 | 2 | [
1,
1,
1
] | 3 | [
[
3.67218195,
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0
],
[
-1.83619278,
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0
],
[
0,
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] | agm002185103 | [
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] | 0 | 0 | pbe | true | dcbc08e947922a2c5ae0e7045614c560_20_Hf4Se8 |
[
"Hf",
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1,
1
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[
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] | 0 | 3.414081 | pbe | true | ac67e5e102c9e3e5318f6a2bde5726d4_194_Hf2Zn4 |
[
"Hg",
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1,
1,
1
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[
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] | [{"mass": null, "name": "Hg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Hg"]}, {"mass": null, "name": "In", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["In"]}] | [
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[
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] | 0 | 2.782619 | pbe | true | cb84b79f1dff23abb7f775acd0c576a2_157_In4Hg10 |
[
"Hg",
"Tc"
] | 4 | A3B | HgTc3 | Tc3 Hg1 | 2 | [
1,
1,
1
] | 3 | [
[
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0
],
[
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[
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] | [{"mass": null, "name": "Hg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Hg"]}, {"mass": null, "name": "Tc", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tc"]}] | [
"Hg",
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"Tc"
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[
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[
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] | 0.000231 | 3.80677 | pbe | true | 9288171f17e679a180c0fc6124a25719_65_Tc3Hg1 |
[
"Hg",
"Tl"
] | 2 | AB | HgTl | Tl1 Hg1 | 2 | [
1,
1,
1
] | 3 | [
[
3.87870887,
0,
0
],
[
0,
3.87870887,
0
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[
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[
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"Tl",
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[
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] | 0 | 1.534771 | pbe | true | 392b096a238ba76c479a0573fe5d818f_221_Tl1Hg1 |
[
"Hg",
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] | 7 | A4B3 | Hg3Tl4 | Tl4 Hg3 | 2 | [
1,
1,
1
] | 3 | [
[
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0,
0
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[
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[
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"Tl",
"Tl",
"Tl",
"Tl",
"Hg",
"Hg",
"Hg"
] | 2023-11-16 06:57:59 | [
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0.5714285714285714
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[
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[
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] | -10.283125 | [
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[
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[
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] | 0 | 3.23396 | pbe | true | c7e445eee92102f6de08b3f05df3c621_12_Tl4Hg3 |
[
"Ho",
"P"
] | 2 | AB | HoP | Ho1 P1 | 2 | [
1,
1,
1
] | 3 | [
[
3.9863162,
0,
0
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[
1.9931581,
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0
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[
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] | [{"mass": null, "name": "Ho", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ho"]}, {"mass": null, "name": "P", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["P"]}] | [
"P",
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] | 2023-11-16 06:57:59 | [
0.5,
0.5
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[
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[
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[
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] | 0.000001 | 0.31342 | pbe | true | 683e3dc9ecfaced8174305e8871c98d2_225_Ho1P1 |
[
"Ho",
"Th"
] | 4 | A3B | HoTh3 | Ho1 Th3 | 2 | [
1,
1,
1
] | 3 | [
[
3.55190693,
0,
0
],
[
0,
5.88770854,
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[
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[
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] | [{"mass": null, "name": "Th", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Th"]}, {"mass": null, "name": "Ho", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ho"]}] | [
"Ho",
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"Th",
"Th"
] | 2023-11-16 06:57:59 | [
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0.75
] | [
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[
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] | -26.634493 | [
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[
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[
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[
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] | 0.000001 | 4.625361 | pbe | true | 911dc7addea483434420a437d3161c97_25_Ho1Th3 |
[
"I",
"Li"
] | 2 | AB | ILi | Li1 I1 | 2 | [
1,
1,
1
] | 3 | [
[
16.20129279,
0,
0
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[
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14.03073113,
0
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[
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] | agm1000005682 | [
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0
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0
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] | [{"mass": null, "name": "Li", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Li"]}, {"mass": null, "name": "I", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["I"]}] | [
"I",
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] | 2023-11-16 06:57:59 | [
0.5,
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[
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[
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] | -4.097458 | [
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] | [
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0
],
[
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0
]
] | -0.113714 | 0 | pbe | true | f15f977193c087fe8d56e12dbd56eae2_6_Li1I1 |
[
"Ho",
"Y"
] | 4 | AB | HoY | Y2 Ho2 | 2 | [
1,
1,
1
] | 3 | [
[
3.61441299,
0,
0.34288772
],
[
0,
5.61858273,
0
],
[
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0,
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] | agm001416847 | [
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] | [{"mass": null, "name": "Ho", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ho"]}, {"mass": null, "name": "Y", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Y"]}] | [
"Y",
"Y",
"Ho",
"Ho"
] | 2023-11-16 06:57:59 | [
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0.5
] | [
[
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[
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],
[
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] | -22.077383 | [
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] | [
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[
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[
0.00018276,
0,
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[
-0.00018276,
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]
] | 0.000058 | 6.678032 | pbe | true | 844ecff3511154c2c7c238cc79f7abd3_51_Y2Ho2 |
[
"I",
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] | 5 | A4B | I4Ru | Ru1 I4 | 2 | [
1,
1,
1
] | 3 | [
[
17.3206601,
0,
0
],
[
-8.66033005,
15.00013166,
0
],
[
0,
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] | agm1000002627 | [
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[
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] | [{"mass": null, "name": "Ru", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ru"]}, {"mass": null, "name": "I", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["I"]}] | [
"I",
"I",
"I",
"I",
"Ru"
] | 2023-11-16 06:57:59 | [
0.8,
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] | [
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[
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[
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] | -12.929037 | [
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[
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[
0.00320746,
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0
],
[
-0.00082938,
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0
]
] | 0.825602 | 6.737474 | pbe | true | 764b19a5c9da0db7ff49c8afd6bd4e90_6_Ru1I4 |
[
"I",
"Se"
] | 8 | AB | ISe | Se4 I4 | 2 | [
1,
1,
1
] | 3 | [
[
6.97807,
0,
0
],
[
0,
6.97807,
0
],
[
0,
0,
6.97807
]
] | agm004455780 | [
[
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1.7445175
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[
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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": "I", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["I"]}] | [
"Se",
"Se",
"Se",
"Se",
"I",
"I",
"I",
"I"
] | 2023-11-16 06:57:59 | [
0.5,
0.5
] | [
[
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0,
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[
0,
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0
],
[
0,
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] | -14.289739 | [
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[
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[
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[
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[
0,
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[
0,
0,
0
]
] | -0.000057 | 7.679556 | pbe | true | d756bb199cdda15709e95022dd59c00c_216_Se4I4 |
[
"I",
"Te"
] | 12 | A7B5 | I7Te5 | Te5 I7 | 2 | [
1,
1,
1
] | 3 | [
[
13.7588904,
-2.9e-7,
0
],
[
-6.87944857,
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0
],
[
0,
0,
16.8998211
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] | agm2000119217 | [
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[
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] | [{"mass": null, "name": "Te", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Te"]}, {"mass": null, "name": "I", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["I"]}] | [
"Te",
"Te",
"Te",
"Te",
"Te",
"I",
"I",
"I",
"I",
"I",
"I",
"I"
] | 2023-11-16 06:57:59 | [
0.5833333333333334,
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] | [
[
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0
],
[
-2e-8,
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0
],
[
0,
0,
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]
] | -24.688581 | [
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0,
0,
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[
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[
0.00145249,
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[
0,
0,
-0.00101444
]
] | 0 | 6.696752 | pbe | true | 79055240ee3142936955b1c9f792b7cd_157_Te5I7 |
[
"In",
"Ir"
] | 3 | A2B | InIr2 | In1 Ir2 | 2 | [
1,
1,
1
] | 3 | [
[
0,
3.066492526,
3.066492526
],
[
3.066492526,
0,
3.066492526
],
[
3.066492526,
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0
]
] | oqmd-5431039 | [
[
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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": "Ir", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ir"]}] | [
"In",
"Ir",
"Ir"
] | 2024-11-01 00:00:00 | [
0.3333333333333333,
0.6666666666666666
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[
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[
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] | -18.1787 | [
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0,
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[
0,
0,
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[
0,
0,
0
]
] | 0.110099 | null | pbe | true | 0a9460bdfcbdf6a3b2efc6df3cf19d81_225_In1Ir2 |
[
"In",
"O"
] | 5 | A3B2 | In2O3 | In2 O3 | 2 | [
1,
1,
1
] | 3 | [
[
16.24308224,
0,
0
],
[
-8.12154112,
14.06692186,
0
],
[
0,
0,
6.50651386
]
] | agm1000000644 | [
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] | [{"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "In", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["In"]}] | [
"In",
"In",
"O",
"O",
"O"
] | 2023-11-16 06:57:59 | [
0.4,
0.6
] | [
[
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0
],
[
-0.01600203,
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0
],
[
0,
0,
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]
] | -19.630884 | [
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0,
0,
0,
0
] | [
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[
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[
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0
]
] | 0.000019 | 0.819566 | pbe | true | 0ee95f82fcbc0b099a84817811af7d2b_6_In2O3 |
[
"In",
"Pd"
] | 10 | A7B3 | In3Pd7 | In3 Pd7 | 2 | [
1,
1,
1
] | 3 | [
[
4.15446638,
0.0004833,
0.00225564
],
[
0.00068957,
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[
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] | agm002179605 | [
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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": "Pd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pd"]}] | [
"Pd",
"Pd",
"Pd",
"Pd",
"Pd",
"Pd",
"Pd",
"In",
"In",
"In"
] | 2023-11-16 06:57:59 | [
0.3,
0.7
] | [
[
6.035005,
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[
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[
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] | -49.434596 | [
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[
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[
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],
[
0.0031034,
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]
] | 0 | 3.183979 | pbe | true | 934f48f72a12720fce81d2c4b95800b1_12_In3Pd7 |
[
"In",
"Rh"
] | 6 | A5B | InRh5 | In1 Rh5 | 2 | [
1,
1,
1
] | 3 | [
[
1.40421607,
5.03666715,
0.01134436
],
[
-1.40421607,
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],
[
0,
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]
] | agm005462633 | [
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1.8826133254510323e-19,
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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": "Rh", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Rh"]}] | [
"In",
"Rh",
"Rh",
"Rh",
"Rh",
"Rh"
] | 2023-11-16 06:57:59 | [
0.16666666666666666,
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[
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] | -39.704782 | [
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[
0,
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[
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]
] | -0 | 8.878159 | pbe | true | c3f346fde547cfc808c0cc4f6ea71f4f_8_In1Rh5 |
[
"In",
"Pd"
] | 20 | A7B3 | In7Pd3 | In14 Pd6 | 2 | [
1,
1,
1
] | 3 | [
[
8.31233798,
0,
0
],
[
-2.77077933,
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0
],
[
-2.77077933,
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] | agm003226907 | [
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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": "Pd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pd"]}] | [
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"In",
"In",
"In",
"Pd",
"Pd",
"Pd",
"Pd",
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] | 2023-11-16 06:57:59 | [
0.7,
0.3
] | [
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[
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[
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] | -76.980619 | [
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[
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] | -0 | 13.018616 | pbe | true | cdafd9ec1ad45c797e9bed8497a3dade_229_In14Pd6 |
[
"In",
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] | 14 | A4B3 | In3S4 | In6 S8 | 2 | [
1,
1,
1
] | 3 | [
[
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0
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[
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[
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] | agm2000047896 | [
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10.561427314297333
],
[
0,
0,
6.670615201636439
]
] | [{"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"]}] | [
"S",
"S",
"S",
"S",
"S",
"S",
"S",
"S",
"In",
"In",
"In",
"In",
"In",
"In"
] | 2023-11-16 06:57:59 | [
0.42857142857142855,
0.5714285714285714
] | [
[
0.521801,
0,
0
],
[
0,
0.521801,
0
],
[
0,
0,
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]
] | -49.670529 | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
[
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[
0.00059067,
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[
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[
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[
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[
0.00059067,
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[
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[
0,
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[
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[
0.002583,
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[
0.002583,
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[
0,
0,
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],
[
0,
0,
-0.00275641
],
[
0,
0,
-0.00540287
]
] | 0 | -0.09337 | pbe | true | c4a44bb144e7afdf7b0f910c6d2dad68_157_In6S8 |
[
"In",
"Sc"
] | 4 | A3B | In3Sc | In3 Sc1 | 2 | [
1,
1,
1
] | 3 | [
[
4.5357612,
0,
0
],
[
0,
4.5357612,
0
],
[
0,
0,
4.5357612
]
] | mp-20539 | [
[
0,
0,
0
],
[
0,
2.2678806,
2.2678806
],
[
2.2678806,
2.2678806,
0
],
[
2.2678806,
0,
2.2678806
]
] | [{"mass": null, "name": "In", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["In"]}, {"mass": null, "name": "Sc", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sc"]}] | [
"Sc",
"In",
"In",
"In"
] | 2014-02-21 08:39:14 | [
0.75,
0.25
] | [
[
0.3106361,
0,
0
],
[
0,
0.3106361,
0
],
[
0,
0,
0.3106361
]
] | -15.729475 | [] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | null | 7.566637 | pbe | true | c3c4765301c3bf3daa855377a24fea2a_221_Sc1In3 |
[
"Ir",
"Lu"
] | 8 | A7B | Ir7Lu | Lu1 Ir7 | 2 | [
1,
1,
1
] | 3 | [
[
5.56248017,
0,
0
],
[
2.78124009,
4.81724914,
0
],
[
2.78124009,
1.60574971,
4.54174604
]
] | agm002219696 | [
[
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2.40862457,
0
],
[
1.390620045,
0.802874855,
2.27087302
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[
4.17186013,
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[
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[
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],
[
5.562480174999999,
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],
[
0,
0,
0
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] | [{"mass": null, "name": "Ir", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ir"]}, {"mass": null, "name": "Lu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Lu"]}] | [
"Ir",
"Ir",
"Ir",
"Ir",
"Ir",
"Ir",
"Ir",
"Lu"
] | 2023-11-16 06:57:59 | [
0.875,
0.125
] | [
[
4.009201,
0,
0
],
[
0,
4.009201,
0
],
[
0,
0,
4.009201
]
] | -68.971006 | [
0,
0,
0,
0,
0,
0,
0,
0
] | [
[
0,
0,
0
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[
0,
0,
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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,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 0 | 4.655107 | pbe | true | 5043f82b1e48de53da3a2c7e73bdbe69_225_Lu1Ir7 |
[
"Ir",
"Pm"
] | 10 | A4B | IrPm4 | Pm8 Ir2 | 2 | [
1,
1,
1
] | 3 | [
[
7.48807239,
0.03580438,
0
],
[
-2.85252572,
6.92355452,
0
],
[
-2.31777334,
-3.47967945,
6.21306776
]
] | agm003298000 | [
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1.7688204969785117,
0.4518578036120435,
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],
[
2.0531122607366963,
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[
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0
],
[
2.958249610941623,
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] | [{"mass": null, "name": "Ir", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ir"]}, {"mass": null, "name": "Pm", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pm"]}] | [
"Pm",
"Pm",
"Pm",
"Pm",
"Pm",
"Pm",
"Pm",
"Pm",
"Ir",
"Ir"
] | 2023-11-16 06:57:59 | [
0.2,
0.8
] | [
[
1.099335,
-0.04001327,
0
],
[
-0.04001335,
1.0659076,
0
],
[
0,
0,
1.1484222
]
] | -59.067505 | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
[
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],
[
0.00338966,
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],
[
0.00649445,
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],
[
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[
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[
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[
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[
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[
-0.00175655,
-0.00262198,
-0.00000865
],
[
-0.00175655,
-0.00262198,
0.00000865
]
] | 0.004939 | 11.782818 | pbe | true | a99e3ec7e08377f294a6b2addcb6c3f4_122_Pm8Ir2 |
[
"Ir",
"Sb"
] | 8 | AB | IrSb | Ir1 Sb1 | 2 | [
1,
1,
1
] | 3 | [
[
6.013498171,
0,
0
],
[
0,
4.005416394,
0
],
[
0,
0,
6.380666574
]
] | oqmd-5514617 | [
[
5.97228,
1.0013500000000002,
1.25171
],
[
2.9655300000000016,
1.0013500000000002,
1.93863
],
[
3.047970000000001,
3.0040599999999986,
4.442039999999998
],
[
0.04121999999999998,
3.0040599999999986,
5.1289599999999975
],
[
4.172950000000001,
3.0040599999999986,
0.6053300000000003
],
[
1.1662000000000026,
3.0040599999999986,
2.585010000000002
],
[
4.8473,
1.0013500000000002,
3.7956600000000025
],
[
1.8405500000000017,
1.0013500000000002,
5.775339999999998
]
] | [{"mass": null, "name": "Ir", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ir"]}, {"mass": null, "name": "Sb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sb"]}] | [
"Ir",
"Ir",
"Ir",
"Ir",
"Sb",
"Sb",
"Sb",
"Sb"
] | 2024-11-01 00:00:00 | [
0.5,
0.5
] | [
[
9.83114607,
0,
0
],
[
0,
17.87871877,
0
],
[
0,
0,
11.4893537
]
] | -53.0993 | [
0.001,
0,
0,
0,
0,
0,
0,
0
] | [
[
0.000956,
0,
-0.031488
],
[
0.000956,
0,
0.031488
],
[
-0.000956,
0,
-0.031488
],
[
-0.000956,
0,
0.031488
],
[
0.038599,
0,
0.007316
],
[
0.038599,
0,
-0.007316
],
[
-0.038599,
0,
0.007316
],
[
-0.038599,
0,
-0.007316
]
] | -0.002381 | null | pbe | true | cdc23523b05c6b13b02f1931bb05154d_62_Sb4Ir4 |
[
"Ir",
"Sc"
] | 5 | A4B | Ir4Sc | Sc1 Ir4 | 2 | [
1,
1,
1
] | 3 | [
[
4.58028615,
0,
0
],
[
0,
4.58028615,
0
],
[
0,
0,
4.58028615
]
] | agm006185191 | [
[
2.290143075,
2.290143075,
2.290143075
],
[
0,
0,
0
],
[
2.290143075,
0,
2.290143075
],
[
0,
2.290143075,
2.290143075
],
[
2.290143075,
2.290143075,
0
]
] | [{"mass": null, "name": "Ir", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ir"]}, {"mass": null, "name": "Sc", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sc"]}] | [
"Sc",
"Ir",
"Ir",
"Ir",
"Ir"
] | 2023-11-16 06:57:59 | [
0.8,
0.2
] | [
[
5.708236,
0,
0
],
[
0,
5.708236,
0
],
[
0,
0,
5.708236
]
] | -32.400974 | [
-0.057,
0.631,
0.537,
0.537,
0.537
] | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
]
] | 2.17465 | 8.472978 | pbe | true | 64d0943585ebc76a2db704ae0bd8e834_221_Sc1Ir4 |
[
"Ir",
"Zn"
] | 4 | AB | IrZn | Ir1 Zn1 | 2 | [
1,
1,
1
] | 3 | [
[
4.478204,
0,
0
],
[
0,
2.829671,
0
],
[
0,
0,
4.484488
]
] | oqmd-2385211 | [
[
2.179439999999999,
1.4148400000000014,
0
],
[
1.5523899999999995,
0,
2.242240000000002
],
[
4.420799999999997,
0,
0
],
[
3.7892399999999986,
1.4148400000000014,
2.242240000000002
]
] | [{"mass": null, "name": "Ir", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ir"]}, {"mass": null, "name": "Zn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Zn"]}] | [
"Ir",
"Ir",
"Zn",
"Zn"
] | 2024-11-01 00:00:00 | [
0.5,
0.5
] | [
[
10.14619,
0,
0
],
[
0,
11.24864,
0
],
[
0,
0,
32.27984
]
] | -20.7573 | [
0.001,
0.001,
0,
0
] | [
[
-0.018387,
0,
0
],
[
0.018387,
0,
0
],
[
-0.042273,
0,
0
],
[
0.042273,
0,
0
]
] | 0.001786 | null | pbe | true | b73ad8f542f07be918981d89a94f13c8_59_Zn2Ir2 |
[
"Ir",
"Se"
] | 16 | A11B5 | Ir5Se11 | Ir5 Se11 | 2 | [
1,
1,
1
] | 3 | [
[
9.62895242,
-1.2e-7,
0
],
[
-4.81447611,
8.33891747,
0
],
[
0,
0,
20.07902583
]
] | agm2000050307 | [
[
4.81447621,
-6e-8,
10.470690718834453
],
[
-2.407238055,
4.169458735,
10.470690718834453
],
[
2.4072381549999995,
4.1694586750000004,
10.470690718834453
],
[
1.8521904214859987e-8,
5.5592783011297255,
10.821476922211787
],
[
4.814476291478095,
2.7796390488702745,
10.821476922211787
],
[
6.484843151572265,
1.619057939308127,
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],
[
4.984385680778038,
4.806509738084424,
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[
2.974199897649694,
1.913349552607449,
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[
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[
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[
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[
4.81447621,
-6e-8,
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[
-2.407238055,
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[
2.4072381549999995,
4.1694586750000004,
8.025522371368345
],
[
1.8521904214859987e-8,
5.5592783011297255,
13.104548298103595
],
[
4.814476291478095,
2.7796390488702745,
13.104548298103595
]
] | [{"mass": null, "name": "Se", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Se"]}, {"mass": null, "name": "Ir", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ir"]}] | [
"Ir",
"Ir",
"Ir",
"Ir",
"Ir",
"Se",
"Se",
"Se",
"Se",
"Se",
"Se",
"Se",
"Se",
"Se",
"Se",
"Se"
] | 2023-11-16 06:57:59 | [
0.3125,
0.6875
] | [
[
0.36228314,
4e-8,
0
],
[
-4e-8,
0.36228314,
0
],
[
0,
0,
-0.08164269
]
] | -75.218078 | [
0.087,
0.087,
0.087,
0.132,
0.132,
0.001,
0.001,
0.001,
0.001,
0.001,
0.001,
-0.005,
-0.005,
-0.005,
0.083,
0.083
] | [
[
0,
0,
0.00106318
],
[
0,
0,
0.00106318
],
[
0,
0,
0.00106318
],
[
0,
0,
0.00773899
],
[
0,
0,
0.00773899
],
[
0.00059297,
0.00525397,
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],
[
-0.00484655,
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],
[
0.00425359,
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-0.0004876
],
[
-0.00059297,
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-0.0004876
],
[
0.00484655,
0.00211346,
-0.0004876
],
[
-0.00425359,
0.00314051,
-0.0004876
],
[
0,
0,
-0.00230326
],
[
0,
0,
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],
[
0,
0,
-0.00230326
],
[
0,
0,
-0.00441607
],
[
0,
0,
-0.00441607
]
] | 0.861405 | 22.59622 | pbe | true | b3ea298c863dba12ee75af4dbfa5ab30_168_Ir5Se11 |
[
"Ir",
"Sn"
] | 16 | A7B | Ir7Sn | Ir7 Sn1 | 2 | [
1,
1,
1
] | 3 | [
[
2.780227958,
0,
0
],
[
0,
2.780227958,
0
],
[
0,
0,
43.589118242
]
] | oqmd-9814123 | [
[
1.3901099999999995,
0,
9.363509999999998
],
[
0,
1.3901099999999995,
11.274810000000002
],
[
1.3901099999999995,
0,
13.17407
],
[
0,
1.3901099999999995,
15.09275
],
[
1.3901099999999995,
0,
17.01099
],
[
0,
1.3901099999999995,
18.91804
],
[
1.3901099999999995,
0,
20.83308
],
[
0,
1.3901099999999995,
22.75604
],
[
1.3901099999999995,
0,
24.67108
],
[
0,
1.3901099999999995,
26.57813
],
[
1.3901099999999995,
0,
28.49637
],
[
0,
1.3901099999999995,
30.415049999999997
],
[
1.3901099999999995,
0,
32.31431
],
[
0,
1.3901099999999995,
34.22561
],
[
0,
1.3901099999999995,
7.20386
],
[
1.3901099999999995,
0,
36.38526
]
] | [{"mass": null, "name": "Ir", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ir"]}, {"mass": null, "name": "Sn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sn"]}] | [
"Ir",
"Ir",
"Ir",
"Ir",
"Ir",
"Ir",
"Ir",
"Ir",
"Ir",
"Ir",
"Ir",
"Ir",
"Ir",
"Ir",
"Sn",
"Sn"
] | 2024-11-01 00:00:00 | [
0.875,
0.125
] | [
[
0.32112,
-0.05801,
0.00001
],
[
-0.05801,
0.32084,
0
],
[
0.00001,
0,
1.7167
]
] | -130.532 | [
0,
0,
0,
0,
0,
0,
0,
0,
0.001,
0,
0,
0,
0.001,
0.001,
0,
0
] | [
[
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[
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0,
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] | 0.009635 | null | pbe | true | 9dee78be5a9634a709992dc50383b44b_129_Sn2Ir14 |
[
"Ir",
"Sn"
] | 4 | AB | IrSn | Sn2 Ir2 | 2 | [
1,
1,
1
] | 3 | [
[
3.82308435,
0,
0.18649688
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[
0,
3.83601079,
0
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[
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0,
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] | agm001418283 | [
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] | [{"mass": null, "name": "Sn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sn"]}, {"mass": null, "name": "Ir", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ir"]}] | [
"Ir",
"Ir",
"Sn",
"Sn"
] | 2023-11-16 06:57:59 | [
0.5,
0.5
] | [
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[
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] | -24.975414 | [
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]
] | 0.000018 | 4.731729 | pbe | true | fe7568f0c70907adf2aabf9dddbe6365_11_Sn2Ir2 |
[
"Ir",
"Th"
] | 6 | A2B | IrTh2 | Th4 Ir2 | 2 | [
1,
1,
1
] | 3 | [
[
5.89494313,
-0.23689311,
0.00565807
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[
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] | agm002282134 | [
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"Ir",
"Ir",
"Th",
"Th",
"Th",
"Th"
] | 2023-11-16 06:57:59 | [
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[
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] | 0 | 6.348858 | pbe | true | f3da9d3fe1bad51e33d4a7761ddee254_69_Th4Ir2 |
[
"K",
"Mn"
] | 3 | A2B | KMn2 | K1 Mn2 | 2 | [
1,
1,
1
] | 3 | [
[
5.38274655,
0,
0
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[
-2.69137328,
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[
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"K",
"Mn",
"Mn"
] | 2023-11-16 06:57:59 | [
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[
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[
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] | 8.284296 | 2.427135 | pbe | true | 35fdb49d21898722947cebab7ec02d9e_164_K1Mn2 |
[
"K",
"Pb"
] | 12 | AB | KPb | K6 Pb6 | 2 | [
1,
1,
1
] | 3 | [
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0
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[
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[
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"K",
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"K",
"K",
"K",
"K",
"Pb",
"Pb",
"Pb",
"Pb",
"Pb",
"Pb"
] | 2023-11-16 06:57:59 | [
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[
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[
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[
0,
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[
0,
0,
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] | 0.000478 | 8.285968 | pbe | true | 1fe3427cb96c5b184da3a5447e2aa936_38_K6Pb6 |
[
"La",
"Mn"
] | 4 | A3B | La3Mn | La3 Mn1 | 2 | [
1,
1,
1
] | 3 | [
[
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0,
0
],
[
0,
4.99147363,
0
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[
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] | [{"mass": null, "name": "La", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["La"]}, {"mass": null, "name": "Mn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mn"]}] | [
"La",
"La",
"La",
"Mn"
] | 2023-11-16 06:57:59 | [
0.75,
0.25
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[
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[
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[
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] | -22.92466 | [
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[
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[
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] | -3.599775 | 5.95923 | pbe | true | eaa3809c55ade3e3907584f05cd71bf8_221_La3Mn1 |
[
"Zn",
"Zr"
] | 3 | A2B | ZnZr2 | Zn1 Zr2 | 2 | [
1,
1,
1
] | 3 | [
[
0,
3.298803,
0
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[
3.298803,
0,
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[
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[
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] | [{"mass": null, "name": "Zn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Zn"]}, {"mass": null, "name": "Zr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Zr"]}] | [
"Zn",
"Zr",
"Zr"
] | 2024-11-01 00:00:00 | [
0.3333333333333333,
0.6666666666666666
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[
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[
0,
10.06139,
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[
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]
] | -18.8813 | [
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[
0,
0,
0
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[
0,
0,
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[
0,
0,
0.021414
]
] | -0.002628 | null | pbe | true | 59a7e36e18f98c45e014ea84acecbfef_139_Zr2Zn1 |
[
"La",
"Tb"
] | 11 | A8B3 | La3Tb8 | La3 Tb8 | 2 | [
1,
1,
1
] | 3 | [
[
5.10667087,
9.9e-7,
1e-8
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[
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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": "La", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["La"]}] | [
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"La",
"La",
"Tb",
"Tb",
"Tb",
"Tb",
"Tb",
"Tb",
"Tb",
"Tb"
] | 2023-11-16 06:57:59 | [
0.2727272727272727,
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3e-7,
1e-7
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[
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[
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] | -51.500351 | [
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[
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] | 0.000001 | 17.85651 | pbe | true | 2cc0dab1d7d58c26674147753ae32368_12_La3Tb8 |
[
"Li",
"Mg"
] | 3 | A2B | Li2Mg | Li2 Mg1 | 2 | [
1,
1,
1
] | 3 | [
[
4.82602274,
0,
0
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[
-2.41301137,
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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": "Mg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mg"]}] | [
"Mg",
"Li",
"Li"
] | 2023-11-16 06:57:59 | [
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] | -5.534989 | [
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[
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] | 0.000015 | 1.870763 | pbe | true | 877386fcdba6d6cde5134843400615a1_191_Li2Mg1 |
[
"Li",
"Ru"
] | 4 | AB | LiRu | Li2 Ru2 | 2 | [
1,
1,
1
] | 3 | [
[
2.79113464,
0,
0
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[
0,
2.79113464,
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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": "Ru", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ru"]}] | [
"Li",
"Li",
"Ru",
"Ru"
] | 2023-11-16 06:57:59 | [
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0.5
] | [
[
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[
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[
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] | -21.740946 | [
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] | [
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[
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[
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0,
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] | -0.000012 | 4.390237 | pbe | true | 1299ab03defa358d633108a90bd3f7b9_129_Li2Ru2 |
[
"Li",
"Sn"
] | 10 | A7B3 | Li3Sn7 | Li3 Sn7 | 2 | [
1,
1,
1
] | 3 | [
[
4.40822783,
1e-8,
-1.24089624
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[
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[
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[
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] | [{"mass": null, "name": "Sn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sn"]}, {"mass": null, "name": "Li", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Li"]}] | [
"Li",
"Li",
"Li",
"Sn",
"Sn",
"Sn",
"Sn",
"Sn",
"Sn",
"Sn"
] | 2023-11-16 06:57:59 | [
0.3,
0.7
] | [
[
3.722803,
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[
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],
[
0.05543417,
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]
] | -35.43495 | [
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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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[
-0.00089498,
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-0.00317939
]
] | 0 | 3.277613 | pbe | true | c9e3f56f9c5f29a19d528409d29dc478_12_Li3Sn7 |
[
"Lu",
"Nd"
] | 4 | A3B | LuNd3 | Nd3 Lu1 | 2 | [
1,
1,
1
] | 3 | [
[
3.6842551,
0,
0
],
[
0,
6.31024616,
0
],
[
-1.84212755,
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] | agm001283789 | [
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1.8421294105488255,
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] | [{"mass": null, "name": "Nd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Nd"]}, {"mass": null, "name": "Lu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Lu"]}] | [
"Lu",
"Nd",
"Nd",
"Nd"
] | 2023-11-16 06:57:59 | [
0.25,
0.75
] | [
[
1.3363945,
0,
0
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[
0,
1.2310016,
0
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[
0,
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]
] | -18.70563 | [
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[
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[
0,
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],
[
0,
0.00337391,
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]
] | -0.000843 | 6.741587 | pbe | true | 691c9bc65a3a52aea0f449ec098c8b1e_44_Nd3Lu1 |
[
"Lu",
"Te"
] | 8 | A3B | LuTe3 | Lu2 Te6 | 2 | [
1,
1,
1
] | 3 | [
[
13.41367473,
-0.07751947,
0
],
[
-12.70022572,
4.31705289,
0
],
[
0,
0,
4.29889725
]
] | agm003260551 | [
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[
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] | [{"mass": null, "name": "Te", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Te"]}, {"mass": null, "name": "Lu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Lu"]}] | [
"Lu",
"Lu",
"Te",
"Te",
"Te",
"Te",
"Te",
"Te"
] | 2023-11-16 06:57:59 | [
0.25,
0.75
] | [
[
1.3331703,
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0
],
[
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0
],
[
0,
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]
] | -34.466015 | [
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0,
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0,
0,
0,
0
] | [
[
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0
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[
0.00122003,
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0
],
[
-0.00122003,
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0
]
] | 0.000001 | 1.317739 | pbe | true | c808a0f0580d5f6462c8e79769342aca_63_Lu2Te6 |
[
"Mg",
"O"
] | 5 | A4B | MgO4 | Mg1 O4 | 2 | [
1,
1,
1
] | 3 | [
[
3.36785156,
5.2e-7,
0.59015523
],
[
1.68393077,
4.50999063,
0.29507814
],
[
0.90549979,
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]
] | agm005544467 | [
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] | [{"mass": null, "name": "O", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["O"]}, {"mass": null, "name": "Mg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mg"]}] | [
"Mg",
"O",
"O",
"O",
"O"
] | 2023-11-16 06:57:59 | [
0.2,
0.8
] | [
[
2.788086,
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[
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[
-0.28764376,
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]
] | -21.263829 | [
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0.414
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[
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[
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[
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[
-0.0007434,
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]
] | 2.001774 | 0.617141 | pbe | true | 9d9a66d7e8fd26f8b5a31b8a3c6f3b08_87_Mg1O4 |
[
"Mg",
"Rh"
] | 3 | A2B | Mg2Rh | Mg2 Rh1 | 2 | [
1,
1,
1
] | 3 | [
[
4.38628467,
0,
0
],
[
2.19314233,
3.79863395,
0
],
[
2.19314233,
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]
] | agm003886007 | [
[
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[
2.1931423325000003,
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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": "Rh", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Rh"]}] | [
"Mg",
"Mg",
"Rh"
] | 2023-11-16 06:57:59 | [
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] | [
[
3.8334255,
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0
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[
0,
3.8334255,
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[
0,
0,
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] | -11.179879 | [
0,
0,
0
] | [
[
0,
0,
0
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[
0,
0,
0
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[
0,
0,
0
]
] | -0 | 1.876495 | pbe | true | a13619d2c3e6c412f0ce5166b8dc3163_225_Mg2Rh1 |
[
"Mg",
"Sc"
] | 12 | AB | MgSc | Mg6 Sc6 | 2 | [
1,
1,
1
] | 3 | [
[
10.7839,
0,
0
],
[
-5.39195,
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0
],
[
0,
0,
3.03962
]
] | agm004464041 | [
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[
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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": "Sc", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sc"]}] | [
"Mg",
"Mg",
"Mg",
"Mg",
"Mg",
"Mg",
"Sc",
"Sc",
"Sc",
"Sc",
"Sc",
"Sc"
] | 2023-11-16 06:57:59 | [
0.5,
0.5
] | [
[
1.8491309,
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0
],
[
0.00000118,
1.8491309,
0
],
[
0,
0,
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]
] | -45.090211 | [
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0.001,
0.001,
0.001,
0.001,
0.27,
0.27,
0.27,
0.27,
0.27,
0.27
] | [
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[
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[
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0
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[
0.00250442,
0.00290358,
0
],
[
-0.00126236,
0.00362068,
0
]
] | 2.464185 | 14.150049 | pbe | true | 9d2291d6dc2d7440f2016b79735bd7be_176_Mg6Sc6 |
[
"Mg",
"Sm"
] | 6 | A2B | MgSm2 | Sm4 Mg2 | 2 | [
1,
1,
1
] | 3 | [
[
3.79147449,
0,
0
],
[
0,
3.79147449,
0
],
[
-1.89573724,
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13.15503643
]
] | agm003294851 | [
[
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[
1.8957372646628046,
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[
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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": "Sm", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sm"]}] | [
"Sm",
"Sm",
"Sm",
"Sm",
"Mg",
"Mg"
] | 2023-11-16 06:57:59 | [
0.3333333333333333,
0.6666666666666666
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[
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[
0,
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[
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]
] | -21.342539 | [
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[
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[
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[
0,
0,
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[
0,
0,
0
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[
0,
0,
0
]
] | -0.000021 | 6.887998 | pbe | true | ec8feaf6450fe5c2952295fb9e9b17f3_141_Sm4Mg2 |
[
"Mg",
"Ta"
] | 5 | A4B | MgTa4 | Mg1 Ta4 | 2 | [
1,
1,
1
] | 3 | [
[
-1.99378394,
1.99378394,
6.59948665
],
[
1.99378394,
-1.99378394,
6.59948665
],
[
1.99378394,
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]
] | agm005418290 | [
[
0,
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0
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[
1.1102230246251565e-16,
1.9937839399999997,
3.299743325
],
[
1.99378394,
0,
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[
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],
[
-2.4752205596706744e-17,
2.4752205596706744e-17,
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]
] | [{"mass": null, "name": "Ta", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ta"]}, {"mass": null, "name": "Mg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mg"]}] | [
"Mg",
"Ta",
"Ta",
"Ta",
"Ta"
] | 2023-11-16 06:57:59 | [
0.2,
0.8
] | [
[
2.1414468,
0,
0
],
[
0,
2.1414468,
0
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[
0,
0,
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]
] | -45.089201 | [
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0,
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0,
0
] | [
[
0,
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0
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[
0,
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[
0,
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[
0,
0,
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],
[
0,
0,
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]
] | -0.000026 | 4.711764 | pbe | true | b987000594c9fe7f758775fc6d366ae0_139_Mg1Ta4 |
[
"Mg",
"Tm"
] | 5 | A3B2 | Mg2Tm3 | Tm3 Mg2 | 2 | [
1,
1,
1
] | 3 | [
[
3.4351618,
-0.00466091,
0
],
[
1.72229157,
5.70685539,
0
],
[
0,
0,
20.3837962
]
] | agm2000112853 | [
[
0.7753918266522237,
1.7634160955746494,
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[
0.7805794926778304,
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[
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[
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],
[
2.4961463772821193,
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]
] | [{"mass": null, "name": "Mg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mg"]}, {"mass": null, "name": "Tm", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tm"]}] | [
"Mg",
"Mg",
"Tm",
"Tm",
"Tm"
] | 2023-11-16 06:57:59 | [
0.4,
0.6
] | [
[
0.06927637,
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[
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],
[
-0.0853454,
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]
] | -14.704425 | [
0,
0,
0,
0,
0
] | [
[
0.00852351,
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[
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[
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[
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],
[
-0.00045441,
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]
] | 0.000374 | 5.946712 | pbe | true | f52f5f91a05902b0411136b2fbc891cb_2_Tm3Mg2 |
[
"Mg",
"W"
] | 3 | A2B | Mg2W | Mg2 W1 | 2 | [
1,
1,
1
] | 3 | [
[
2.92817991,
0,
0
],
[
-1.46408995,
2.53587819,
0
],
[
0,
0,
7.44396301
]
] | agm003877194 | [
[
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],
[
1.4640899713075661,
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5.0653047029359906
],
[
0,
0,
0
]
] | [{"mass": null, "name": "W", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["W"]}, {"mass": null, "name": "Mg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mg"]}] | [
"Mg",
"Mg",
"W"
] | 2023-11-16 06:57:59 | [
0.6666666666666666,
0.3333333333333333
] | [
[
1.927409,
0,
0
],
[
0,
1.927409,
0
],
[
0,
0,
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]
] | -14.963015 | [
0,
0,
0
] | [
[
0,
0,
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],
[
0,
0,
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[
0,
0,
0
]
] | -0.000001 | 1.74651 | pbe | true | c962c770bfd59894db3f8ab65ba2cd83_164_Mg2W1 |
[
"Mn",
"Se"
] | 10 | A3B2 | Mn2Se3 | Mn4 Se6 | 2 | [
1,
1,
1
] | 3 | [
[
6.33267787,
0.01847663,
0.01578922
],
[
-1.09940029,
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],
[
-1.08880614,
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]
] | agm002162793 | [
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[
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[
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[
3.039922407321449,
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[
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[
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[
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],
[
1.0428084008876009,
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2.2230935499627704
]
] | [{"mass": null, "name": "Mn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mn"]}, {"mass": null, "name": "Se", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Se"]}] | [
"Mn",
"Mn",
"Mn",
"Mn",
"Se",
"Se",
"Se",
"Se",
"Se",
"Se"
] | 2023-11-16 06:57:59 | [
0.4,
0.6
] | [
[
1.8943197,
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0.41037285
],
[
0.11953775,
2.3987656,
0.18566658
],
[
0.4103751,
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2.6186326
]
] | -61.595615 | [
3.771,
3.771,
3.787,
3.787,
-0.053,
-0.053,
0.012,
-0.053,
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0.012
] | [
[
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[
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[
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0.00486082
],
[
0.00011979,
0.0004558,
0.00030789
]
] | 15.968955 | 3.934846 | pbe | true | d819f67fcc0c679c7f6a8a9a8e9e0f87_15_Mn4Se6 |
[
"Mn",
"Ta"
] | 6 | A5B | Mn5Ta | Ta1 Mn5 | 2 | [
1,
1,
1
] | 3 | [
[
4.6853379,
-0.00002381,
-0.00001768
],
[
2.34264833,
4.05764013,
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],
[
2.34264764,
1.35252737,
3.82558813
]
] | agm002376831 | [
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2.3426792002677264,
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3.5085114669642814,
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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": "Mn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mn"]}] | [
"Mn",
"Mn",
"Mn",
"Mn",
"Mn",
"Ta"
] | 2023-11-16 06:57:59 | [
0.8333333333333334,
0.16666666666666666
] | [
[
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[
0.01039623,
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],
[
0.00818083,
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]
] | -57.742029 | [
0,
0,
0,
0,
0,
0
] | [
[
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[
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[
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0.0025047
],
[
-0.00012905,
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]
] | 0.000114 | 8.705157 | pbe | true | c4dc0f48dc72cfbbb7f6bb367655df84_216_Ta1Mn5 |
[
"Mn",
"Tl"
] | 10 | A4B | MnTl4 | Mn2 Tl8 | 2 | [
1,
1,
1
] | 3 | [
[
3.23822319,
-3.1e-7,
0
],
[
0.0000188,
9.42827763,
0
],
[
0,
0,
21.22643845
]
] | agm2000020998 | [
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2.4286799091275926,
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[
1.6191217397907698,
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] | [{"mass": null, "name": "Tl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tl"]}, {"mass": null, "name": "Mn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mn"]}] | [
"Mn",
"Mn",
"Tl",
"Tl",
"Tl",
"Tl",
"Tl",
"Tl",
"Tl",
"Tl"
] | 2023-11-16 06:57:59 | [
0.2,
0.8
] | [
[
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0
],
[
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0
],
[
0,
0,
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]
] | -33.679138 | [
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3.585,
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-0.015,
-0.015,
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0
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[
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[
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0,
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[
0,
0,
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[
0,
0,
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]
] | 6.964126 | 6.989521 | pbe | true | ab317561e897f61433245d8ee8a0bb2a_17_Mn2Tl8 |
[
"Mo",
"N"
] | 3 | A2B | MoN2 | Mo1 N2 | 2 | [
1,
1,
1
] | 3 | [
[
21.84816606,
0,
0
],
[
-10.92408303,
18.92106684,
0
],
[
0,
0,
2.40017313
]
] | agm1000002244 | [
[
0.25275181995507356,
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[
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[
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] | [{"mass": null, "name": "Mo", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mo"]}, {"mass": null, "name": "N", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["N"]}] | [
"Mo",
"N",
"N"
] | 2023-11-16 06:57:59 | [
0.3333333333333333,
0.6666666666666666
] | [
[
-0.13147238,
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[
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],
[
0.00002318,
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]
] | -21.79221 | [
0.214,
0,
0
] | [
[
0.00047845,
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[
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0.00000785
],
[
0.02199693,
0.03278108,
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]
] | 0.267576 | 2.236359 | pbe | true | da9e3fa5a0d090520ea5e73af676f634_6_Mo1N2 |
[
"Mo",
"Tl"
] | 16 | AB | MoTl | Tl8 Mo8 | 2 | [
1,
1,
1
] | 3 | [
[
12.9036,
0,
0
],
[
0,
4.55066,
0
],
[
0,
0,
5.83655
]
] | agm004462935 | [
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[
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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": "Mo", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mo"]}] | [
"Tl",
"Tl",
"Tl",
"Tl",
"Tl",
"Tl",
"Tl",
"Tl",
"Mo",
"Mo",
"Mo",
"Mo",
"Mo",
"Mo",
"Mo",
"Mo"
] | 2023-11-16 06:57:59 | [
0.5,
0.5
] | [
[
6.232804,
0,
0
],
[
0,
6.7521725,
0
],
[
0,
0,
6.328088
]
] | -95.796942 | [
0,
0,
0,
0,
0,
0,
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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[
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[
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[
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[
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[
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[
-0.00671918,
0,
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[
-0.00671918,
0,
0.01576747
]
] | -0.000007 | 9.878171 | pbe | true | 0a33e055548d5ccfee148e329fbf7907_62_Tl8Mo8 |
[
"N",
"Rb"
] | 6 | A2B | NRb2 | Rb4 N2 | 2 | [
1,
1,
1
] | 3 | [
[
3.82327159,
-2.0215609,
-1.45508367
],
[
-4.88467762,
11.58255591,
1.51639881
],
[
-1.18214123,
2.19284158,
9.89153908
]
] | agm005542129 | [
[
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[
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[
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[
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] | [{"mass": null, "name": "Rb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Rb"]}, {"mass": null, "name": "N", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["N"]}] | [
"Rb",
"Rb",
"Rb",
"Rb",
"N",
"N"
] | 2023-11-16 06:57:59 | [
0.3333333333333333,
0.6666666666666666
] | [
[
0.13897876,
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[
-0.00064096,
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],
[
-0.00933676,
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]
] | -20.55008 | [
0.01,
0.01,
0.014,
0.014,
0.278,
0.278
] | [
[
-0.00378664,
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[
0.00378664,
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[
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[
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[
0.0050462,
0.00454482,
0.00672128
],
[
-0.0050462,
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]
] | 1.387118 | 5.683347 | pbe | true | 43e56b990212e49db3c465dd5cc37ff8_2_Rb4N2 |
[
"N",
"Ru"
] | 12 | AB | NRu | Ru6 N6 | 2 | [
1,
1,
1
] | 3 | [
[
5.6212459,
0,
0
],
[
-1e-8,
4.5122383,
0
],
[
0,
0,
19.73932384
]
] | agm2000022726 | [
[
4.437607348940169,
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[
1.1836368546860607,
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[
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[
2.8106214784760666,
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]
] | [{"mass": null, "name": "Ru", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ru"]}, {"mass": null, "name": "N", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["N"]}] | [
"Ru",
"Ru",
"Ru",
"Ru",
"Ru",
"Ru",
"N",
"N",
"N",
"N",
"N",
"N"
] | 2023-11-16 06:57:59 | [
0.5,
0.5
] | [
[
0.1429079,
0,
0
],
[
0,
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0
],
[
0,
0,
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]
] | -92.973566 | [
0.122,
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0.122,
0.122,
0.815,
0.815,
0.004,
0.004,
0.004,
0.004,
-0.017,
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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,
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[
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[
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[
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[
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],
[
0,
0,
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],
[
0,
0,
0.00444341
]
] | 2.3379 | 10.350811 | pbe | true | 8754220a6eaaf553dfcb0815f0db8640_18_Ru6N6 |
[
"N",
"Tl"
] | 9 | A8B | N8Tl | Tl1 N8 | 2 | [
1,
1,
1
] | 3 | [
[
5.9978916,
-9.1e-7,
1.56284228
],
[
2.99894718,
5.53791887,
0.78142162
],
[
1.60258088,
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6.14040661
]
] | agm005548306 | [
[
0,
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0
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[
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[
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],
[
5.200506550736969,
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]
] | [{"mass": null, "name": "Tl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tl"]}, {"mass": null, "name": "N", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["N"]}] | [
"Tl",
"N",
"N",
"N",
"N",
"N",
"N",
"N",
"N"
] | 2023-11-16 06:57:59 | [
0.8888888888888888,
0.1111111111111111
] | [
[
0.7644501,
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],
[
-1.2e-7,
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[
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] | 1.000041 | 6.352468 | pbe | true | 6fd6283338e492fdf66a210cb83db02f_139_Tl1N8 |
[
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1,
1
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0
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] | [{"mass": null, "name": "N", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["N"]}, {"mass": null, "name": "Zn", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Zn"]}] | [
"N",
"N",
"N",
"N",
"N",
"N",
"N",
"N",
"Zn"
] | 2024-11-01 00:00:00 | [
0.8888888888888888,
0.1111111111111111
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[
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[
0,
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]
] | null | null | pbe | true | 6641ba80f957bd14ca452519354134df_191_Zn1N8 |