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{
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{
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{
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{
"id": "mp-1218738",
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"structure_string": "Sr6 Ca4 Cu17 O29\n1.0\n-5.698004 -6.718064 0.000000\n-5.678149 6.701246 0.000000\n-5.688077 -0.008409 -9.787496\nSr Ca Cu O\n6 4 17 29\ndirect\n0.435496 0.173223 0.398781 Sr\n0.165723 0.427996 0.398781 Sr\n0.564504 0.826777 0.601219 Sr\n0.834277 0.572004 0.601219 Sr\n0.626383 0.362499 0.000000 Sr\n0.373617 0.637501 0.000000 Sr\n0.777734 0.028250 0.197370 Ca\n0.024896 0.774380 0.197370 Ca\n0.222266 0.971750 0.802630 Ca\n0.975104 0.225620 0.802630 Ca\n0.234128 0.231596 0.199420 Cu\n0.566452 0.568985 0.199420 Cu\n0.765872 0.768404 0.800580 Cu\n0.433548 0.431015 0.800580 Cu\n0.837257 0.834416 0.000000 Cu\n0.162743 0.165584 0.000000 Cu\n0.356111 0.856111 0.287778 Cu\n0.643889 0.143889 0.712222 Cu\n0.500000 0.000000 0.000000 Cu\n0.787398 0.287398 0.425205 Cu\n0.212602 0.712602 0.574795 Cu\n0.634050 0.637378 0.400192 Cu\n0.965758 0.962430 0.400192 Cu\n0.365950 0.362622 0.599808 Cu\n0.034242 0.037570 0.599808 Cu\n0.929644 0.429644 0.140711 Cu\n0.070356 0.570356 0.859289 Cu\n0.412815 0.877945 0.430619 O\n0.156566 0.691436 0.430619 O\n0.587185 0.122055 0.569381 O\n0.843434 0.308564 0.569381 O\n0.536535 0.046251 0.148054 O\n0.315411 0.805695 0.148054 O\n0.463465 0.953749 0.851946 O\n0.684589 0.194305 0.851946 O\n0.090268 0.633920 0.000000 O\n0.909732 0.366080 0.000000 O\n0.970143 0.477622 0.280011 O\n0.749846 0.242367 0.280011 O\n0.029857 0.522378 0.719989 O\n0.250154 0.757633 0.719989 O\n0.323794 0.332900 0.000000 O\n0.676206 0.667100 0.000000 O\n0.400371 0.400371 0.199258 O\n0.599629 0.599629 0.800742 O\n0.801702 0.801702 0.396596 O\n0.198298 0.198298 0.603404 O\n0.000000 0.000000 0.000000 O\n0.133080 0.125755 0.398770 O\n0.468151 0.475476 0.398770 O\n0.866920 0.874245 0.601230 O\n0.531849 0.524524 0.601230 O\n0.732391 0.738804 0.199828 O\n0.067781 0.061369 0.199828 O\n0.267609 0.261196 0.800172 O\n0.932219 0.938631 0.800172 O\n",
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{
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{
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{
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{
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{
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"total_magnetization": 6.741602,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:51.779000Z",
"spacegroup": 2
},
{
"id": "mp-1225977",
"created_at": "2022-09-04T14:42:37.758975Z",
"structure_string": "Dy2 Mn9 Cr3 Ge12\n1.0\n-2.570858 -4.437215 0.000610\n-2.572380 4.438133 -0.000118\n0.001590 0.001207 -16.452037\nDy Mn Cr Ge\n2 9 3 12\ndirect\n0.999979 0.000033 0.999428 Dy\n0.999918 0.999961 0.499991 Dy\n0.500015 0.500015 0.625417 Mn\n0.999952 0.499915 0.125529 Mn\n0.999933 0.499996 0.625499 Mn\n0.500025 0.000065 0.374669 Mn\n0.500099 0.000072 0.874799 Mn\n0.499855 0.499936 0.375540 Mn\n0.499916 0.499999 0.874200 Mn\n0.000051 0.499913 0.374259 Mn\n0.999938 0.499911 0.875000 Mn\n0.500052 0.000106 0.125273 Cr\n0.500061 0.999952 0.624882 Cr\n0.500061 0.499935 0.125169 Cr\n0.000008 0.999997 0.173202 Ge\n0.999995 0.999992 0.672965 Ge\n0.000075 0.000108 0.327136 Ge\n0.000026 0.000037 0.826672 Ge\n0.332045 0.664699 0.251517 Ge\n0.332834 0.667306 0.751189 Ge\n0.667882 0.335344 0.251529 Ge\n0.667021 0.332659 0.751182 Ge\n0.333059 0.666502 0.499201 Ge\n0.333303 0.666527 0.998279 Ge\n0.666624 0.333501 0.998268 Ge\n0.666870 0.333521 0.499205 Ge\n",
"nsites": 26,
"nelements": 4,
"elements": [
"Dy",
"Mn",
"Cr",
"Ge"
],
"chemical_system": "Cr-Dy-Ge-Mn",
"density": 8.168274962963638,
"density_atomic": 0.06924073572889072,
"volume": 375.50149816145716,
"volume_molar": 8.697395682766063,
"formula_full": "Dy2 Mn9 Cr3 Ge12",
"formula_reduced": "Dy2Mn9(CrGe4)3",
"formula_anonymous": "A2B3C9D12",
"energy": -183.3529692,
"energy_per_atom": -7.052037276923077,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -183.3529692,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 19.0779338,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:05.756000Z",
"spacegroup": 3
}
]
}