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 ⌀ |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
[
"Re",
"Ru",
"Y",
"Zr"
] | 5 | A2BCD | Re2RuYZr | Y1 Zr1 Re2 Ru1 | 4 | [
1,
1,
1
] | 3 | [
[
4.70792053,
0,
0
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[
0,
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[
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] | agm001435444 | [
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"Y",
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"Zr",
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] | 0.000096 | 9.047516 | pbe | true | 5d5578c54dd61c4ae50304bf23bc0464_123_Y1Zr1Re2Ru1 |
[
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] | 20 | A5B2C2D | Rh5ScTb2Ti2 | Tb4 Sc2 Ti4 Rh10 | 4 | [
1,
1,
1
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[
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[
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-0.001... | 0.000041 | 10.116438 | pbe | true | 5f7035eef15acb3fe35d70f6fbd1d2b3_127_Tb4Sc2Ti4Rh10 |
[
"S",
"Si",
"Sn",
"Tl"
] | 16 | A4B2CD | S4SiSnTl2 | Tl4 Si2 Sn2 S8 | 4 | [
1,
1,
1
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[
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"S",
"S",
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0.00... | -0 | 4.898204 | pbe | true | 4d42453da1768871bedcd6ea452f30bd_74_Tl4Si2Sn2S8 |
[
"Sb",
"Tc",
"Te",
"Zn"
] | 5 | A2BCD | Sb2TcTeZn | Zn1 Tc1 Sb2 Te1 | 4 | [
1,
1,
1
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[
5.13427916,
0,
0
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[
0,
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[
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] | [{"mass": null, "name": "Tc", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tc"]}, {"mass": null, "name": "Sb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sb"]}, {"mass": null, "name": "Te", "attached"... | [
"Sb",
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] | 2023-11-16 06:57:59 | [
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0
]
] | 3.268425 | 4.195124 | pbe | true | 1441c6e51a303e1df1e82b138b85759f_123_Zn1Tc1Sb2Te1 |
[
"Se",
"Tb",
"Tl",
"Zn"
] | 12 | A6B3C2D | Se6Tb2Tl3Zn | Tb2 Tl3 Zn1 Se6 | 4 | [
1,
1,
1
] | 3 | [
[
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[
1.1... | [{"mass": null, "name": "Tl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tl"]}, {"mass": null, "name": "Tb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tb"]}, {"mass": null, "name": "Se", "attached"... | [
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[
-0.0... | -0.000004 | 5.937397 | pbe | true | a925ac0ae3b2da6566127c66a7157393_12_Tb2Tl3Zn1Se6 |
[
"Te",
"Tl",
"V",
"Zr"
] | 12 | A6B3C2D | Te6Tl3V2Zr | Zr1 Tl3 V2 Te6 | 4 | [
1,
1,
1
] | 3 | [
[
6.97914846,
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[
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[
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[
-0.0... | 4.610978 | 8.69904 | pbe | true | d75a6192beffb1a7c81431f3d27e3052_162_Zr1Tl3V2Te6 |
[
"Al",
"Cu",
"Ge",
"Ho",
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1,
1,
1
] | 3 | [
[
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0,
0
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[
0,
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[
0,
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] | oqmd-6897943 | [
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[
... | [{"mass": null, "name": "Al", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Al"]}, {"mass": null, "name": "Cu", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cu"]}, {"mass": null, "name": "Ge", "attached"... | [
"Al",
"Al",
"Al",
"Cu",
"Ge",
"Ge",
"Ho",
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] | 2024-11-01 00:00:00 | [
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[
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0.009148,
-0.014... | 0.00142 | null | pbe | true | c3db08e154467e8ffbb09b8b9de5a66a_38_Tb2Ho1Al3Cu1Ge2 |
[
"Al",
"Ho",
"In",
"Mg",
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] | 9 | A3B2C2DE | Al2HoInMg3Tb2 | Al2 Ho1 In1 Mg3 Tb2 | 5 | [
1,
1,
1
] | 3 | [
[
4.602666636,
0,
0
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[
0,
6.397129423,
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[
0,
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] | oqmd-9911276 | [
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[
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3.16... | [{"mass": null, "name": "Al", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Al"]}, {"mass": null, "name": "Ho", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ho"]}, {"mass": null, "name": "In", "attached"... | [
"Al",
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"In",
"Mg",
"Mg",
"Mg",
"Tb",
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] | 2024-11-01 00:00:00 | [
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[
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... | -0.001516 | null | pbe | true | 51641e8678bd2edd283c6390162a014d_38_Tb2Ho1Mg3Al2In1 |
[
"Al",
"Li",
"Mg",
"Ni",
"Pt"
] | 8 | A2B2C2DE | Al2Li2Mg2NiPt | Al2 Li2 Mg2 Ni1 Pt1 | 5 | [
1,
1,
1
] | 3 | [
[
4.355667455,
0,
0
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0,
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[
0,
0,
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] | oqmd-9793820 | [
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[
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2.1778... | [{"mass": null, "name": "Al", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Al"]}, {"mass": null, "name": "Li", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Li"]}, {"mass": null, "name": "Mg", "attached"... | [
"Al",
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] | 2024-11-01 00:00:00 | [
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0.12... | 2.36 | 0.091723 | pbe | true | a66287d2928fd42da4b6bf3be0aa6ff4_11_Ce2P2N2O8F4 |
[
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1,
1,
1
] | 3 | [
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... | 5.002366 | 13.363067 | pbe | true | 7f373ec6971f2961a6dfb83d33872fb5_146_Ti3Co1Cu2P6O24 |
[
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1,
1,
1
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... | 2.181558 | 11.175662 | pbe | true | 15dbb930229c8c25f35e7b78d5f50b34_160_Cs3Li3Ru3Pt3I3 |
[
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1,
1,
1
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"Cs",
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[
"Cu",
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1,
1,
1
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[
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... | 2.69485 | null | pbe | true | 4dfb1de7b384ca1a6022167aeea28545_63_Tl2Fe2Cu2Te2S4 |
[
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1,
1,
1
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[
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0
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[
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0.000028... | [{"mass": null, "name": "Se", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Se"]}, {"mass": null, "name": "Sr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sr"]}, {"mass": null, "name": "O", "attached":... | [
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-0.00002... | 7.999901 | 0 | pbe | true | 88fa6d149c44e8a036f5a43a88b58280_139_Sr2Fe2Se2O1F2 |
[
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1,
1,
1
] | 3 | [
[
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[
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... | 0.885693 | null | pbe | true | c71e1434dd7bc52fa640b2a11dfc9aaa_44_Y1Tm4Lu2Fe2Te2 |
[
"Fe",
"H",
"P",
"Pt",
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] | 5 | ABCDE | FeHPPtSi | Fe1 Si1 P1 H1 Pt1 | 5 | [
1,
1,
1
] | 3 | [
[
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[
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"Fe",
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] | -0.000134 | 1.496811 | pbe | true | 6e3bdbb0d07ed933e81553a78478f194_1_Fe1Si1P1H1Pt1 |
[
"Ga",
"Ni",
"P",
"Pt",
"S"
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1,
1,
1
] | 3 | [
[
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[
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[
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] | -0.000003 | 2.355099 | pbe | true | a040cce14073197af7c02fadec04594c_1_Ga1Ni1P1Pt1S1 |
[
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"P",
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1,
1,
1
] | 3 | [
[
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[
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[
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] | [{"mass": null, "name": "P", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["P"]}] | [
"P",
"P"
] | 2023-11-16 06:57:59 | [
1
] | [
[
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0.04688139,
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[
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[
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] | -10.726945 | [
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0
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[
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0.00025862,
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[
0.00250958,
-0.00025862,
0.00742641
]
] | -0.000001 | 0 | pbe | true | 170adce1c8953d7284a9ee03636ed1cd_2_P2 |
[
"Ag",
"Al"
] | 7 | A4B3 | Ag3Al4 | Al4 Ag3 | 2 | [
1,
1,
1
] | 3 | [
[
3.91667505,
-0.02106765,
0.04145344
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[
-0.00459741,
6.34954544,
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[
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"Ag",
"Ag",
"Ag",
"Al",
"Al",
"Al",
"Al"
] | 2023-11-16 06:57:59 | [
0.42857142857142855,
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[
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-0.00239... | 0 | 1.982522 | pbe | true | 92f703502ec87638b201f2f14c5ab0f2_1_Al4Ag3 |
[
"Mg",
"Ru"
] | 2 | AB | MgRu | Mg1 Ru1 | 2 | [
1,
1,
1
] | 3 | [
[
3.13203589,
0,
0
],
[
0,
3.13203589,
0
],
[
0,
0,
3.13203589
]
] | agm002161129 | [
[
1.566017945,
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1.566017945
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[
0,
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0
]
] | [{"mass": null, "name": "Ru", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ru"]}, {"mass": null, "name": "Mg", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Mg"]}] | [
"Ru",
"Mg"
] | 2023-11-16 06:57:59 | [
0.5,
0.5
] | [
[
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0,
0
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[
0,
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0
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[
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] | -10.410748 | [
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[
0,
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[
0,
0,
0
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] | -0.000091 | 3.35009 | pbe | true | 9f7a8a7b84634a62cbe438d4272525a0_221_Mg1Ru1 |
[
"Ag",
"Ga"
] | 4 | A3B | Ag3Ga | Ga1 Ag3 | 2 | [
1,
1,
1
] | 3 | [
[
4.6314899,
0,
0
],
[
2.31574495,
4.01098791,
0
],
[
2.31574495,
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] | agm001415904 | [
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[
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] | [{"mass": null, "name": "Ag", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ag"]}, {"mass": null, "name": "Ga", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ga"]}] | [
"Ga",
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"Ag",
"Ag"
] | 2023-11-16 06:57:59 | [
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0.25
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[
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[
0,
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] | 0.000003 | 1.253693 | pbe | true | 3897a4007bb008d4be55607edfe3e696_225_Ga1Ag3 |
[
"Ag",
"Os"
] | 3 | A2B | Ag2Os | Ag2 Os1 | 2 | [
1,
1,
1
] | 3 | [
[
7.03359337,
0.01231462,
-1e-8
],
[
5.99302491,
3.68174411,
-1e-8
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[
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] | agm003902374 | [
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[
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] | [{"mass": null, "name": "Os", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Os"]}, {"mass": null, "name": "Ag", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ag"]}] | [
"Os",
"Ag",
"Ag"
] | 2023-11-16 06:57:59 | [
0.6666666666666666,
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[
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[
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] | -14.999166 | [
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[
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0
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[
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]
] | -0.002669 | 2.994675 | pbe | true | 07a0d5a988e5f58ca815742bfce50ca3_139_Ag2Os1 |
[
"Ag",
"Ge"
] | 16 | AB | AgGe | Ag8 Ge8 | 2 | [
1,
1,
1
] | 3 | [
[
8.68205467,
0,
0
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[
0,
8.68205467,
0
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[
0,
0,
4.15095254
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] | agm004443537 | [
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[
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0,
2.07... | [{"mass": null, "name": "Ge", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ge"]}, {"mass": null, "name": "Ag", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ag"]}] | [
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"Ge",
"Ge",
"Ge",
"Ge",
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] | 2023-11-16 06:57:59 | [
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[
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[
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[
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[
-0... | -0.000007 | 6.100618 | pbe | true | 393cd2d28d0ff7f7caa1589205020729_139_Ag8Ge8 |
[
"Ag",
"Ir"
] | 9 | A8B | Ag8Ir | Ag8 Ir1 | 2 | [
1,
1,
1
] | 3 | [
[
-4.33721633,
4.33721633,
2.08774212
],
[
4.33721633,
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[
4.33721633,
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] | agm005503624 | [
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[
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[
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2.... | [{"mass": null, "name": "Ir", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ir"]}, {"mass": null, "name": "Ag", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ag"]}] | [
"Ag",
"Ag",
"Ag",
"Ag",
"Ag",
"Ag",
"Ag",
"Ag",
"Ir"
] | 2023-11-16 06:57:59 | [
0.8888888888888888,
0.1111111111111111
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[
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[
0,
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[
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] | -29.968822 | [
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[
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[
-0.00121583,... | 0.000003 | 5.98264 | pbe | true | ae5ff291079ec53febd3cd50933fe22b_139_Ag8Ir1 |
[
"Ag",
"Sr"
] | 32 | A5B3 | Ag3Sr5 | Sr20 Ag12 | 2 | [
1,
1,
1
] | 3 | [
[
8.4687405,
0,
0
],
[
0,
8.46873953,
0
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[
0,
0,
16.17381639
]
] | agm005534881 | [
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[
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[
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1.4... | [{"mass": null, "name": "Sr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sr"]}, {"mass": null, "name": "Ag", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ag"]}] | [
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"Ag",
"Ag",
"Ag",
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] | 2023-11-16 06:57:59 | [
0.375,
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[
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[
0,
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[
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[
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-0.0002139... | -0.000825 | 22.157787 | pbe | true | 471fc076a52305c6ed4ffca26f19cdd0_130_Sr20Ag12 |
[
"Al",
"As"
] | 12 | A2B | Al2As | Al8 As4 | 2 | [
1,
1,
1
] | 3 | [
[
17.721473,
-0.00813833,
0
],
[
16.98897218,
5.04237005,
0
],
[
-17.35522531,
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]
] | agm005513130 | [
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[
11.06911274059193,
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[
25.387381355326543,
3.682060... | [{"mass": null, "name": "As", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["As"]}, {"mass": null, "name": "Al", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Al"]}] | [
"As",
"As",
"As",
"As",
"Al",
"Al",
"Al",
"Al",
"Al",
"Al",
"Al",
"Al"
] | 2023-11-16 06:57:59 | [
0.6666666666666666,
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[
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[
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] | -48.151915 | [
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0
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[
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[
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-0.00... | 0.000006 | 3.685151 | pbe | true | dbaf0b8f85f83412750dd73a4c6776c3_141_Al8As4 |
[
"Al",
"C"
] | 3 | A2B | AlC2 | Al1 C2 | 2 | [
1,
1,
1
] | 3 | [
[
3.51374112,
0.00476546,
0
],
[
0.42999605,
3.48733462,
0
],
[
-1.97186876,
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2.32582065
]
] | agm004026202 | [
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0
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[
1.4710995656934482,
1.3026291330167399,
2.32582065
],
[
1.9718685850000002,
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0
]
] | [{"mass": null, "name": "Al", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Al"]}, {"mass": null, "name": "C", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["C"]}] | [
"C",
"C",
"Al"
] | 2023-11-16 06:57:59 | [
0.3333333333333333,
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[
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[
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[
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] | -19.064189 | [
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] | [
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0
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[
-0.00283986,
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[
0,
0,
0
]
] | -0.000001 | 1.030988 | pbe | true | 32384357f04e1eb305726ebb082cac20_139_Al1C2 |
[
"Al",
"Cl"
] | 16 | A3B | AlCl3 | Al4 Cl12 | 2 | [
1,
1,
1
] | 3 | [
[
7.65604864,
0.00000448,
0
],
[
0.00000442,
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0
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[
0,
0,
19.16746479
]
] | agm2000036246 | [
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[
3.8280286634394693,
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[
... | [{"mass": null, "name": "Cl", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cl"]}, {"mass": null, "name": "Al", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Al"]}] | [
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"Cl",
"Cl",
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"Cl",
"Cl",
"Cl",
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"Cl",
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] | 2023-11-16 06:57:59 | [
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] | -56.06994 | [
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[
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[
-0.0018161,
0.00101... | 0 | 0 | pbe | true | 63265fb223e200c45dd3f12a43f008da_51_Al4Cl12 |
[
"Al",
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] | 9 | A2B | AlCo2 | Al3 Co6 | 2 | [
1,
1,
1
] | 3 | [
[
2.92976011,
-5.07449336,
0
],
[
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2.164757384... | [{"mass": null, "name": "Co", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Co"]}, {"mass": null, "name": "Al", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Al"]}] | [
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... | 5.8226 | 9.271282 | pbe | true | 0baee663f3309e517cf759bf1880ed05_189_Al3Co6 |
[
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-0.001519... | -0.000019 | 7.22252 | pbe | true | 47463e0c9c451dce13fe293649b67c2a_8_Mg16Al13 |
[
"Au",
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1
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] | -0 | 0.882304 | pbe | true | 0299cf9b75379f20a443bec5f3ad9748_123_Si1Au1 |
[
"Al",
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1
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[
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0.0001... | 5.555799 | 6.28573 | pbe | true | 6fbbed402bbaadd42671f8e50265ca11_12_Mn4Al4 |
[
"Al",
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1,
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1
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0
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[
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... | -0 | -0.013223 | pbe | true | e1a3ae54dab8f0c24e2539ef075abed3_17_Al6P6 |
[
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1
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15
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[
"Al",
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1,
1,
1
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[
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-0.00... | -10.899839 | 20.971811 | pbe | true | ff0ad6844b5d7234e7add0c71c0d9694_166_Pu2Al17 |
[
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1
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[
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] | 0 | 2.297093 | pbe | true | a8f68d9d3d744f55b40b2b951299e16f_63_Al4Sb2 |
[
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1
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"Si",
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... | 0.000001 | 2.358757 | pbe | true | 516e9502aad8ac735753897aa5b203f6_2_Al5Si2 |
[
"Al",
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1,
1
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[
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[
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-0.009014... | 0 | 4.450195 | pbe | true | f892a81c01c884ac7fbe8ca09a9ddde3_140_Ta4Al2 |
[
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1
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[
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0
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[
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... | -0.00004 | 7.89802 | pbe | true | 10d337591f44601320dd2d9fbbd1a77f_63_Th2Al6 |
[
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[
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1
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... | 0 | 4.438416 | pbe | true | 1d1784cbb1d3e16485580a7d83029826_183_Tl10As3 |
[
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... | 1.991443 | 10.675555 | pbe | true | 0fe1ca4cf2871c525466839dcd6a6e39_157_Au5Cl9 |
[
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[
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[
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1
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... | 0.000353 | 2.006207 | pbe | true | 7fdd197d47fb97063e1260ccc3f25c98_38_B6S6 |
[
"Ba",
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1,
1,
1
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[
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[
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] | -0.000014 | 6.901457 | pbe | true | 794510a501603c001c5cefac9c5fe35f_157_Ba5Na1 |
[
"Ba",
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1,
1
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[
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0
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[
0,
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] | 0.800928 | 2.523691 | pbe | true | cc83a058ac747b3d0b265a60dd945045_25_Ba3P1 |
[
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1
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[
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... | [{"mass": null, "name": "Ba", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ba"]}, {"mass": null, "name": "Pb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pb"]}] | [
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] | 3.464347 | 5.146319 | pbe | true | 45948bd7ed3f173ca37aec351fcc30a4_223_Ba6Pb2 |
[
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1,
1,
1
] | 3 | [
[
3.08672212,
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0
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[
3.08672212,
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1.565499... | [{"mass": null, "name": "Br", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Br"]}, {"mass": null, "name": "Be", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Be"]}] | [
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[
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] | -0.000259 | 3.136195 | pbe | true | ca6fd4bf9289aad709acd23745bb55ed_194_Be4Br4 |
[
"Be",
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] | 11 | A6B5 | Be6Co5 | Be6 Co5 | 2 | [
1,
1,
1
] | 3 | [
[
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[... | [{"mass": null, "name": "Co", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Co"]}, {"mass": null, "name": "Be", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Be"]}] | [
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] | 2023-11-16 06:57:59 | [
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[
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-0.0011368... | 2.046202 | 11.431126 | pbe | true | 542390cc45bc38cb9e91a9b7a57919e7_71_Be6Co5 |
[
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1
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... | [{"mass": null, "name": "Re", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Re"]}, {"mass": null, "name": "Be", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Be"]}] | [
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... | -0.000004 | 2.074648 | pbe | true | 7e65e1070e3bd7ac9e48fe0a019d083a_62_Be4Re4 |
[
"Bi",
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1,
1
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[
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... | [{"mass": null, "name": "Ce", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ce"]}, {"mass": null, "name": "Bi", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Bi"]}] | [
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] | 2.709748 | 18.362343 | pbe | true | 2196cd19fa69bdc525719b11329f453c_65_Ce3Bi5 |
[
"Bi",
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1,
1,
1
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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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... | -0.000041 | 4.89065 | pbe | true | a61ba33c8228002cf8e933d45e58a750_12_Bi4Se5 |
[
"Bi",
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1,
1,
1
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[
5.04117798,
0,
0
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[
0,
5.04117798,
0
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[
0,
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] | [{"mass": null, "name": "Pb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Pb"]}, {"mass": null, "name": "Bi", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Bi"]}] | [
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"Bi",
"Bi"
] | 2023-11-16 06:57:59 | [
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[
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[
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[
0,
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] | -0.000081 | 4.049051 | pbe | true | 1dacf4489c6428373ae59e1e187bcaa0_221_Bi3Pb1 |
[
"Br",
"Cr"
] | 10 | A3B2 | Br3Cr2 | Cr4 Br6 | 2 | [
1,
1,
1
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[
6.75793924,
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0
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[
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0
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[
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18.49964532
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[... | [{"mass": null, "name": "Cr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cr"]}, {"mass": null, "name": "Br", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Br"]}] | [
"Cr",
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"Cr",
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[
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-0.0005... | 18.000002 | 5.463348 | pbe | true | 11207e345b650b4beef6cc93443927bc_12_Cr4Br6 |
[
"Br",
"Mg"
] | 4 | AB | BrMg | Mg2 Br2 | 2 | [
1,
1,
1
] | 3 | [
[
3.7487,
0,
0
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[
-1.87435,
3.24646943,
0
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[
0,
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9.8669
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] | [{"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"]}] | [
"Mg",
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"Br",
"Br"
] | 2023-11-16 06:57:59 | [
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[
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[
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] | -8.735888 | [
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[
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[
0,
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[
0,
0,
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]
] | 0.000015 | 2.395471 | pbe | true | 8ebf5220c26038793adbe88140c9270c_186_Mg2Br2 |
[
"Br",
"Mo"
] | 12 | AB | BrMo | Mo6 Br6 | 2 | [
1,
1,
1
] | 3 | [
[
11.27857198,
-1e-8,
0
],
[
-5.63928598,
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[
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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": "Br", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Br"]}] | [
"Mo",
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"Mo",
"Mo",
"Mo",
"Mo",
"Br",
"Br",
"Br",
"Br",
"Br",
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] | 2023-11-16 06:57:59 | [
0.5,
0.5
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[
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[
3.2e-7,
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[
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] | -71.853683 | [
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[
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[
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[
-0.00099152,
0.000... | -0 | 0.948689 | pbe | true | 5b9b68a7aba46fa5911b019262a66ef4_176_Mo6Br6 |
[
"Br",
"Os"
] | 4 | A3B | BrOs3 | Os3 Br1 | 2 | [
1,
1,
1
] | 3 | [
[
4.56111234,
0,
0
],
[
0,
4.56111234,
0
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[
0,
0,
4.56111234
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] | agm003869538 | [
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[
0,
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0
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[
0,
0,
2.28055617
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[
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] | [{"mass": null, "name": "Br", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Br"]}, {"mass": null, "name": "Os", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Os"]}] | [
"Os",
"Os",
"Os",
"Br"
] | 2023-11-16 06:57:59 | [
0.25,
0.75
] | [
[
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0
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[
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7.4771714,
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[
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] | -21.507641 | [
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[
0,
0,
0
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[
0,
0,
0
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[
0,
0,
0
]
] | 1.946176 | 5.467517 | pbe | true | 73a6bd17d7551b4c9cffacb8b2bf9aa2_221_Os3Br1 |
[
"Br",
"Sb"
] | 8 | A3B | Br3Sb | Sb2 Br6 | 2 | [
1,
1,
1
] | 3 | [
[
7.30191754,
-0.81229504,
0
],
[
-2.27431403,
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0
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[
0,
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21.18784587
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] | agm2000025000 | [
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[
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2.550469752609219,
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[
... | [{"mass": null, "name": "Br", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Br"]}, {"mass": null, "name": "Sb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Sb"]}] | [
"Sb",
"Sb",
"Br",
"Br",
"Br",
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] | 2023-11-16 06:57:59 | [
0.75,
0.25
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0
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[
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] | -22.860839 | [
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[
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[
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0.00642169
],
[
0.00687124,
-0.002... | 0 | 0 | pbe | true | 64b020e3abbeec0b0c49f2ad0e308070_7_Sb2Br6 |
[
"Br",
"W"
] | 12 | A5B | Br5W | W2 Br10 | 2 | [
1,
1,
1
] | 3 | [
[
7.39757628,
0.04248152,
-1.41322475
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[
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2.58854577
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[
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] | agm005255994 | [
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[
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10.422117875973829
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[
6.091367763177458,
0.1598033027938938,
0.1136021140261726
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... | [{"mass": null, "name": "W", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["W"]}, {"mass": null, "name": "Br", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Br"]}] | [
"W",
"W",
"Br",
"Br",
"Br",
"Br",
"Br",
"Br",
"Br",
"Br",
"Br",
"Br"
] | 2023-11-16 06:57:59 | [
0.8333333333333334,
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[
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[
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] | -47.892165 | [
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[
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0.00293852... | 2.009096 | 8.183136 | pbe | true | 3e3cbbae52357c84658265cab0f0c7b6_2_W2Br10 |
[
"Br",
"Zr"
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1,
1,
1
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[
1.67080643,
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[
-1.67080643,
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[
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0.65571510... | [{"mass": null, "name": "Zr", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Zr"]}, {"mass": null, "name": "Br", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Br"]}] | [
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] | -0.000002 | 3.09743 | pbe | true | 310c0eac571341a0cbf060612d81a5e8_8_Zr3Br3 |
[
"C",
"Co"
] | 4 | A3B | C3Co | Co1 C3 | 2 | [
1,
1,
1
] | 3 | [
[
3.3750733,
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[
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] | 0.000256 | 2.749993 | pbe | true | 355611d4a10a0f6894aee12b7e7a7a0d_229_Co1C3 |
[
"C",
"I"
] | 3 | A2B | C2I | C2 I1 | 2 | [
1,
1,
1
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[
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] | 0 | 1.339317 | pbe | true | 00a04ce6b07d614efc3e57bb5afb3475_139_C2I1 |
[
"C",
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] | 4 | A3B | C3La | La1 C3 | 2 | [
1,
1,
1
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[
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[
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] | -0.000144 | 1.744015 | pbe | true | a2e1f5b39213abbc07967dc392557b2b_139_La1C3 |
[
"Ca",
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1,
1
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0
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[
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[
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] | 0.013475 | 7.052044 | pbe | true | 7b29be855428707d75282ad869814f84_25_Ca1Dy3 |
[
"Ca",
"F"
] | 10 | A3B2 | Ca2F3 | Ca4 F6 | 2 | [
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1,
1
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[
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[
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[
4.79... | [{"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"]}] | [
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[
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[
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-0.00... | 1.176159 | 3.613755 | pbe | true | 1dac7395bb2c2ce26f26412acb432b78_167_Ca4F6 |
[
"Ca",
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] | 8 | A3B | CaMg3 | Ca2 Mg6 | 2 | [
1,
1,
1
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[
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0
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[
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[
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"Mg",
"Mg",
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[
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-0.00489055,
-0.005350... | 0 | 5.948506 | pbe | true | 34ca1295c137d8a19e1dcdd41f25e5a0_11_Ca2Mg6 |
[
"Ca",
"Ta"
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1,
1,
1
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[
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[
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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": "Ca", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Ca"]}] | [
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] | -25.27798 | [
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[
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] | 0.000003 | 2.690527 | pbe | true | 8a3ddebfbfce0d30adb1f759ab6b2c1f_12_Ca2Ta2 |
[
"Cd",
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1,
1,
1
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[
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[
3.759996242,
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[
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[
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] | [{"mass": null, "name": "Cd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cd"]}, {"mass": null, "name": "P", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["P"]}] | [
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] | 2024-11-01 00:00:00 | [
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[
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[
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[
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] | null | null | pbe | true | ddc2a3bdf412722e9143c80b3b6e62e7_227_Cd2P4 |
[
"Cd",
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] | 10 | A3B2 | Cd2Tb3 | Tb6 Cd4 | 2 | [
1,
1,
1
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[
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0,
0
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[
0,
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[
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[
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4.378... | [{"mass": null, "name": "Cd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cd"]}, {"mass": null, "name": "Tb", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Tb"]}] | [
"Tb",
"Tb",
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"Tb",
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] | 2023-11-16 06:57:59 | [
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[
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[
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-0.01138... | 0.455632 | 14.224678 | pbe | true | 3a0ce55bdb3c007f444d4e37f8c4815b_123_Tb6Cd4 |
[
"Cd",
"Te"
] | 3 | A2B | CdTe2 | Cd1 Te2 | 2 | [
1,
1,
1
] | 3 | [
[
8.59477179,
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0
],
[
7.35283834,
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0
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[
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[
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] | [{"mass": null, "name": "Cd", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Cd"]}, {"mass": null, "name": "Te", "attached": null, "nattached": null, "concentration": [1], "original_name": null, "chemical_symbols": ["Te"]}] | [
"Te",
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"Cd"
] | 2023-11-16 06:57:59 | [
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[
1.8e-7,
5e-8,
2.2290058
]
] | -6.765228 | [
0,
0,
0
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[
-0.00305801,
-0.00085337,
0
],
[
0.00305801,
0.00085337,
0
],
[
0,
0,
0
]
] | 0 | 1.60687 | pbe | true | 620e891e23b413f1d057caf6cb72cc8c_139_Cd1Te2 |