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{
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{
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{
"id": "mp-1216342",
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"structure_string": "Y16 Cd4 Mo12 O64\n1.0\n10.860189 0.000000 0.000000\n0.000000 10.860189 0.000000\n0.000000 0.000000 10.860189\nY Cd Mo O\n16 4 12 64\ndirect\n0.000000 0.764101 0.000000 Y\n0.000000 0.235899 0.000000 Y\n0.500000 0.264101 0.500000 Y\n0.500000 0.735899 0.500000 Y\n0.000000 0.000000 0.764101 Y\n0.000000 0.000000 0.235899 Y\n0.500000 0.500000 0.264101 Y\n0.500000 0.500000 0.735899 Y\n0.764101 0.000000 0.000000 Y\n0.235899 0.000000 0.000000 Y\n0.264101 0.500000 0.500000 Y\n0.735899 0.500000 0.500000 Y\n0.750000 0.250000 0.250000 Y\n0.250000 0.250000 0.750000 Y\n0.250000 0.750000 0.250000 Y\n0.750000 0.750000 0.750000 Y\n0.250000 0.750000 0.750000 Cd\n0.750000 0.750000 0.250000 Cd\n0.750000 0.250000 0.750000 Cd\n0.250000 0.250000 0.250000 Cd\n0.500000 0.751300 0.000000 Mo\n0.500000 0.248700 0.000000 Mo\n0.000000 0.500000 0.751300 Mo\n0.000000 0.500000 0.248700 Mo\n0.751300 0.000000 0.500000 Mo\n0.248700 0.000000 0.500000 Mo\n0.000000 0.748700 0.500000 Mo\n0.000000 0.251300 0.500000 Mo\n0.500000 0.000000 0.748700 Mo\n0.500000 0.000000 0.251300 Mo\n0.748700 0.500000 0.000000 Mo\n0.251300 0.500000 0.000000 Mo\n0.164996 0.081511 0.620682 O\n0.835004 0.081511 0.379318 O\n0.835004 0.918489 0.620682 O\n0.164996 0.918489 0.379318 O\n0.887616 0.576233 0.342370 O\n0.112384 0.576233 0.657630 O\n0.112384 0.423767 0.342370 O\n0.887616 0.423767 0.657630 O\n0.620682 0.164996 0.081511 O\n0.379318 0.835004 0.081511 O\n0.620682 0.835004 0.918489 O\n0.379318 0.164996 0.918489 O\n0.342370 0.887616 0.576233 O\n0.657630 0.112384 0.576233 O\n0.342370 0.112384 0.423767 O\n0.657630 0.887616 0.423767 O\n0.081511 0.620682 0.164996 O\n0.081511 0.379318 0.835004 O\n0.918489 0.620682 0.835004 O\n0.918489 0.379318 0.164996 O\n0.576233 0.342370 0.887616 O\n0.576233 0.657630 0.112384 O\n0.423767 0.342370 0.112384 O\n0.423767 0.657630 0.887616 O\n0.335004 0.418489 0.879318 O\n0.664996 0.418489 0.120682 O\n0.664996 0.581511 0.879318 O\n0.335004 0.581511 0.120682 O\n0.612384 0.923767 0.157630 O\n0.387616 0.923767 0.842370 O\n0.387616 0.076233 0.157630 O\n0.612384 0.076233 0.842370 O\n0.879318 0.335004 0.418489 O\n0.120682 0.664996 0.418489 O\n0.879318 0.664996 0.581511 O\n0.120682 0.335004 0.581511 O\n0.157630 0.612384 0.923767 O\n0.842370 0.387616 0.923767 O\n0.157630 0.387616 0.076233 O\n0.842370 0.612384 0.076233 O\n0.418489 0.879318 0.335004 O\n0.418489 0.120682 0.664996 O\n0.581511 0.879318 0.664996 O\n0.581511 0.120682 0.335004 O\n0.923767 0.157630 0.612384 O\n0.923767 0.842370 0.387616 O\n0.076233 0.157630 0.387616 O\n0.076233 0.842370 0.612384 O\n0.130046 0.869954 0.869954 O\n0.869954 0.869954 0.130046 O\n0.869954 0.130046 0.869954 O\n0.130046 0.130046 0.130046 O\n0.629053 0.370947 0.370947 O\n0.370947 0.370947 0.629053 O\n0.370947 0.629053 0.370947 O\n0.629053 0.629053 0.629053 O\n0.369954 0.630046 0.630046 O\n0.630046 0.630046 0.369954 O\n0.630046 0.369954 0.630046 O\n0.369954 0.369954 0.369954 O\n0.870947 0.129053 0.129053 O\n0.129053 0.129053 0.870947 O\n0.129053 0.870947 0.129053 O\n0.870947 0.870947 0.870947 O\n",
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{
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"structure_string": "Y16 Cd4 Ni4\n1.0\n0.000000 6.807905 6.807905\n6.807905 0.000000 6.807905\n6.807905 6.807905 0.000000\nY Cd Ni\n16 4 4\ndirect\n0.599316 0.599316 0.599316 Y\n0.599316 0.599316 0.202052 Y\n0.599316 0.202052 0.599316 Y\n0.202052 0.599316 0.599316 Y\n0.060724 0.439276 0.439276 Y\n0.439276 0.060724 0.060724 Y\n0.439276 0.060724 0.439276 Y\n0.060724 0.439276 0.060724 Y\n0.439276 0.439276 0.060724 Y\n0.060724 0.060724 0.439276 Y\n0.186709 0.813291 0.813291 Y\n0.813291 0.186709 0.186709 Y\n0.813291 0.186709 0.813291 Y\n0.186709 0.813291 0.186709 Y\n0.813291 0.813291 0.186709 Y\n0.186709 0.186709 0.813291 Y\n0.831607 0.831607 0.831607 Cd\n0.831607 0.831607 0.505178 Cd\n0.831607 0.505178 0.831607 Cd\n0.505178 0.831607 0.831607 Cd\n0.392472 0.392472 0.392472 Ni\n0.392472 0.392472 0.822585 Ni\n0.392472 0.822585 0.392472 Ni\n0.822585 0.392472 0.392472 Ni\n",
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{
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{
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{
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"id": "mp-1338522",
"created_at": "2022-09-04T14:48:20.900652Z",
"structure_string": "Y16 Cu6 Ge6 S42\n1.0\n17.686452 0.000000 0.000000\n0.000000 9.818063 0.000000\n0.000000 4.896306 8.536754\nY Cu Ge S\n16 6 6 42\ndirect\n0.751874 0.772570 0.868407 Y\n0.416676 0.772147 0.864407 Y\n0.916338 0.639533 0.224065 Y\n0.581924 0.633448 0.231016 Y\n0.245382 0.638650 0.223237 Y\n0.917584 0.125391 0.644919 Y\n0.580557 0.137927 0.631571 Y\n0.245691 0.130069 0.639347 Y\n0.745691 0.869931 0.360653 Y\n0.417584 0.874609 0.355081 Y\n0.080557 0.862073 0.368429 Y\n0.916676 0.227853 0.135593 Y\n0.251874 0.227430 0.131593 Y\n0.745382 0.361350 0.776763 Y\n0.416338 0.360467 0.775935 Y\n0.081924 0.366552 0.768984 Y\n0.934124 0.998490 0.000529 Cu\n0.601497 0.009311 0.003860 Cu\n0.271129 0.003265 0.999174 Cu\n0.771129 0.996735 0.000826 Cu\n0.434124 0.001510 0.999471 Cu\n0.101497 0.990689 0.996140 Cu\n0.721528 0.332070 0.327943 Ge\n0.392323 0.334763 0.336525 Ge\n0.054620 0.333208 0.330769 Ge\n0.892323 0.665237 0.663475 Ge\n0.554620 0.666792 0.669231 Ge\n0.221528 0.667930 0.672057 Ge\n0.832961 0.579679 0.517492 S\n0.502140 0.581043 0.517970 S\n0.169551 0.581282 0.517907 S\n0.669626 0.488173 0.095180 S\n0.336732 0.481633 0.100137 S\n0.003951 0.481375 0.097029 S\n0.767526 0.157864 0.098174 S\n0.418729 0.162765 0.093028 S\n0.096650 0.155328 0.094782 S\n0.918729 0.837235 0.906972 S\n0.596650 0.844672 0.905218 S\n0.267526 0.842136 0.901826 S\n0.836732 0.518367 0.899863 S\n0.503951 0.518625 0.902971 S\n0.169626 0.511827 0.904820 S\n0.680451 0.668886 0.666360 S\n0.347736 0.667342 0.665455 S\n0.015222 0.665265 0.665181 S\n0.929689 0.901467 0.259229 S\n0.594826 0.895585 0.259907 S\n0.262255 0.899063 0.258010 S\n0.847736 0.332658 0.334545 S\n0.515222 0.334735 0.334819 S\n0.180451 0.331114 0.333640 S\n0.673123 0.091035 0.430816 S\n0.336303 0.099398 0.419705 S\n0.003143 0.094578 0.422195 S\n0.762255 0.100937 0.741990 S\n0.429689 0.098533 0.740771 S\n0.094826 0.104415 0.740093 S\n0.929898 0.257681 0.840524 S\n0.593028 0.258894 0.833690 S\n0.260739 0.259643 0.835818 S\n0.836303 0.900602 0.580295 S\n0.503143 0.905422 0.577805 S\n0.173123 0.908965 0.569184 S\n0.760739 0.740357 0.164182 S\n0.429898 0.742319 0.159476 S\n0.093028 0.741106 0.166310 S\n0.669551 0.418718 0.482093 S\n0.332961 0.420321 0.482508 S\n0.002140 0.418957 0.482030 S\n",
"nsites": 70,
"nelements": 4,
"elements": [
"Y",
"Cu",
"Ge",
"S"
],
"chemical_system": "Cu-Ge-S-Y",
"density": 4.017364227674593,
"density_atomic": 0.04722138698221439,
"volume": 1482.379160662202,
"volume_molar": 12.752994235997763,
"formula_full": "Y16 Cu6 Ge6 S42",
"formula_reduced": "Y8Cu3(GeS7)3",
"formula_anonymous": "A3B3C8D21",
"energy": -437.13009543,
"energy_per_atom": -6.244715649,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -416.00409543,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.6829886,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:30.933000Z",
"spacegroup": 4
}
]
}