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{
"id": "mp-1206156",
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{
"id": "mp-1038346",
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"structure_string": "Ca1 Mg30 Al1 O32\n1.0\n8.601513 0.000000 0.000000\n0.000000 8.601513 0.000000\n0.000000 0.000000 8.561662\nCa Mg Al O\n1 30 1 32\ndirect\n0.000000 0.000000 0.500000 Ca\n0.500000 0.000000 0.000000 Mg\n0.500000 0.000000 0.500000 Mg\n0.000000 0.500000 0.000000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.254191 0.000000 0.247897 Mg\n0.254191 0.000000 0.752103 Mg\n0.745809 0.000000 0.247897 Mg\n0.745809 0.000000 0.752103 Mg\n0.250909 0.500000 0.250156 Mg\n0.250909 0.500000 0.749844 Mg\n0.749091 0.500000 0.250156 Mg\n0.749091 0.500000 0.749844 Mg\n0.000000 0.254191 0.247897 Mg\n0.000000 0.254191 0.752103 Mg\n0.500000 0.250909 0.250156 Mg\n0.500000 0.250909 0.749844 Mg\n0.000000 0.745809 0.247897 Mg\n0.000000 0.745809 0.752103 Mg\n0.500000 0.749091 0.250156 Mg\n0.500000 0.749091 0.749844 Mg\n0.250889 0.250889 0.000000 Mg\n0.253545 0.253545 0.500000 Mg\n0.749111 0.250889 0.000000 Mg\n0.746455 0.253545 0.500000 Mg\n0.250889 0.749111 0.000000 Mg\n0.253545 0.746455 0.500000 Mg\n0.749111 0.749111 0.000000 Mg\n0.746455 0.746455 0.500000 Mg\n0.000000 0.000000 0.000000 Al\n0.000000 0.236027 0.000000 O\n0.000000 0.261153 0.500000 O\n0.500000 0.247779 0.000000 O\n0.500000 0.251738 0.500000 O\n0.000000 0.763973 0.000000 O\n0.000000 0.738847 0.500000 O\n0.500000 0.752221 0.000000 O\n0.500000 0.748262 0.500000 O\n0.249598 0.249598 0.249778 O\n0.249598 0.249598 0.750222 O\n0.750402 0.249598 0.249778 O\n0.750402 0.249598 0.750222 O\n0.249598 0.750402 0.249778 O\n0.249598 0.750402 0.750222 O\n0.750402 0.750402 0.249778 O\n0.750402 0.750402 0.750222 O\n0.000000 0.000000 0.226437 O\n0.000000 0.000000 0.773563 O\n0.500000 0.000000 0.244854 O\n0.500000 0.000000 0.755146 O\n0.000000 0.500000 0.244854 O\n0.000000 0.500000 0.755146 O\n0.500000 0.500000 0.248801 O\n0.500000 0.500000 0.751199 O\n0.236027 0.000000 0.000000 O\n0.261153 0.000000 0.500000 O\n0.763973 0.000000 0.000000 O\n0.738847 0.000000 0.500000 O\n0.247779 0.500000 0.000000 O\n0.251738 0.500000 0.500000 O\n0.752221 0.500000 0.000000 O\n0.748262 0.500000 0.500000 O\n",
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{
"id": "mp-766475",
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"structure_string": "Li16 Si8 Ni8 O32\n1.0\n5.359281 0.000000 0.000000\n0.000000 10.450491 0.000000\n0.000000 0.000000 12.787082\nLi Si Ni O\n16 8 8 32\ndirect\n0.962336 0.970169 0.560050 Li\n0.457477 0.957151 0.941473 Li\n0.387604 0.217542 0.302602 Li\n0.880498 0.211927 0.194610 Li\n0.880498 0.288073 0.694610 Li\n0.387604 0.282458 0.802602 Li\n0.962336 0.529831 0.060050 Li\n0.457477 0.542849 0.441473 Li\n0.542523 0.457151 0.941473 Li\n0.037664 0.470169 0.560050 Li\n0.612396 0.717542 0.302602 Li\n0.119502 0.711927 0.194610 Li\n0.119502 0.788073 0.694610 Li\n0.612396 0.782458 0.802602 Li\n0.037664 0.029831 0.060050 Li\n0.542523 0.042849 0.441473 Li\n0.472860 0.031113 0.689713 Si\n0.032575 0.211375 0.438437 Si\n0.032575 0.288625 0.938437 Si\n0.472860 0.468887 0.189713 Si\n0.527140 0.531113 0.689713 Si\n0.967425 0.711375 0.438437 Si\n0.967425 0.788625 0.938437 Si\n0.527140 0.968887 0.189713 Si\n0.957321 0.037246 0.811774 Ni\n0.531289 0.213103 0.058877 Ni\n0.531289 0.286897 0.558877 Ni\n0.957321 0.462754 0.311774 Ni\n0.042679 0.537246 0.811774 Ni\n0.468711 0.713103 0.058877 Ni\n0.468711 0.786897 0.558877 Ni\n0.042679 0.962754 0.311774 Ni\n0.391528 0.027938 0.295671 O\n0.826959 0.007061 0.191262 O\n0.906301 0.068847 0.428513 O\n0.409201 0.038732 0.084896 O\n0.541914 0.186130 0.690122 O\n0.030229 0.220989 0.821323 O\n0.332899 0.194944 0.460980 O\n0.900247 0.202226 0.030427 O\n0.900247 0.297774 0.530427 O\n0.332899 0.305056 0.960980 O\n0.030229 0.279011 0.321324 O\n0.541914 0.313870 0.190122 O\n0.409201 0.461268 0.584896 O\n0.906301 0.431153 0.928513 O\n0.826959 0.492939 0.691262 O\n0.391528 0.472062 0.795671 O\n0.608472 0.527938 0.295671 O\n0.173041 0.507061 0.191262 O\n0.093699 0.568847 0.428513 O\n0.590799 0.538732 0.084896 O\n0.458086 0.686130 0.690122 O\n0.969771 0.720989 0.821323 O\n0.667101 0.694944 0.460980 O\n0.099753 0.702226 0.030427 O\n0.099753 0.797774 0.530427 O\n0.667101 0.805056 0.960980 O\n0.969771 0.779011 0.321324 O\n0.458086 0.813870 0.190122 O\n0.590799 0.961268 0.584896 O\n0.093699 0.931153 0.928513 O\n0.173041 0.992939 0.691262 O\n0.608472 0.972062 0.795671 O\n",
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{
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"elements": [
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],
"chemical_system": "Al-Mo-Zr",
"density": 6.547645753820319,
"density_atomic": 0.0552393171217092,
"volume": 217.23657397067944,
"volume_molar": 10.901910222263197,
"formula_full": "Zr4 Al4 Mo4",
"formula_reduced": "ZrAlMo",
"formula_anonymous": "ABC",
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"updated_at": "2021-11-28T01:34:35.594000Z",
"spacegroup": 38
},
{
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"structure_string": "Nb2 Cu2 Te4\n1.0\n3.840855 0.000000 0.000000\n0.000000 6.796917 0.000000\n0.000000 2.233902 6.978793\nNb Cu Te\n2 2 4\ndirect\n0.750000 0.174514 0.005621 Nb\n0.250000 0.825486 0.994379 Nb\n0.750000 0.392224 0.591055 Cu\n0.250000 0.607776 0.408945 Cu\n0.250000 0.009988 0.287717 Te\n0.250000 0.495079 0.793860 Te\n0.750000 0.990012 0.712283 Te\n0.750000 0.504921 0.206140 Te\n",
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],
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"formula_full": "Nb2 Cu2 Te4",
"formula_reduced": "NbCuTe2",
"formula_anonymous": "ABC2",
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"updated_at": "2021-11-28T01:34:26.346000Z",
"spacegroup": 11
},
{
"id": "mp-1205685",
"created_at": "2022-09-04T14:39:33.136512Z",
"structure_string": "Ba2 Y1 Zr1 O6\n1.0\n0.000000 4.359716 4.359716\n4.359716 0.000000 4.359716\n4.359716 4.359716 0.000000\nBa Y Zr O\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Ba\n0.750000 0.750000 0.750000 Ba\n0.500000 0.500000 0.500000 Y\n0.000000 0.000000 0.000000 Zr\n0.757583 0.242417 0.242417 O\n0.242417 0.757583 0.757583 O\n0.242417 0.757583 0.242417 O\n0.757583 0.242417 0.757583 O\n0.242417 0.242417 0.757583 O\n0.757583 0.757583 0.242417 O\n",
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],
"chemical_system": "Ba-O-Y-Zr",
"density": 5.518523068367149,
"density_atomic": 0.06033862455398284,
"volume": 165.7313217515151,
"volume_molar": 9.980573479284738,
"formula_full": "Ba2 Y1 Zr1 O6",
"formula_reduced": "Ba2YZrO6",
"formula_anonymous": "ABC2D6",
"energy": -82.3508005,
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"updated_at": "2021-11-28T01:34:41.278000Z",
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}
]
}