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{
"id": "mp-1103541",
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{
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{
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"elements": [
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"formula_anonymous": "AB6C6",
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{
"id": "mp-1103546",
"created_at": "2022-09-04T14:46:25.976767Z",
"structure_string": "Mn4 Zn2 Se8\n1.0\n0.000000 5.351266 5.351266\n5.351266 0.000000 5.351266\n5.351266 5.351266 0.000000\nMn Zn Se\n4 2 8\ndirect\n0.125000 0.625000 0.625000 Mn\n0.625000 0.125000 0.625000 Mn\n0.625000 0.625000 0.125000 Mn\n0.625000 0.625000 0.625000 Mn\n0.250000 0.250000 0.250000 Zn\n0.000000 0.000000 0.000000 Zn\n0.847936 0.384021 0.384021 Se\n0.384021 0.847936 0.384021 Se\n0.384021 0.384021 0.847936 Se\n0.384021 0.384021 0.384021 Se\n0.402064 0.865979 0.865979 Se\n0.865979 0.402064 0.865979 Se\n0.865979 0.865979 0.402064 Se\n0.865979 0.865979 0.865979 Se\n",
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{
"id": "mp-1103547",
"created_at": "2022-09-04T14:44:42.774388Z",
"structure_string": "Al2 Si2 O9\n1.0\n5.218368 0.000000 0.000000\n-2.587491 -4.537995 0.000000\n-2.009196 0.227590 -7.431941\nAl Si O\n2 2 9\ndirect\n0.831121 0.001520 0.437496 Al\n0.192952 0.638378 0.437320 Al\n0.378965 0.661491 0.065331 Si\n0.721090 0.318820 0.064557 Si\n0.456504 0.699928 0.286874 O\n0.838382 0.318471 0.286418 O\n0.551996 0.985036 0.983849 O\n0.490785 0.451640 0.008944 O\n0.015597 0.521003 0.982424 O\n0.090521 0.933331 0.339836 O\n0.175562 0.316175 0.579181 O\n0.559070 0.933320 0.578386 O\n0.943905 0.707087 0.562035 O\n",
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"formula_full": "Al2 Si2 O9",
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"formula_anonymous": "A2B2C9",
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"spacegroup": 1
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{
"id": "mp-1103548",
"created_at": "2022-09-04T14:48:07.090859Z",
"structure_string": "Ce3 Si4 Pd4\n1.0\n-2.049312 2.111533 12.351050\n2.049312 -2.111533 12.351050\n2.049312 2.111533 -12.351050\nCe Si Pd\n3 4 4\ndirect\n0.000000 0.000000 0.000000 Ce\n0.646209 0.146209 0.500000 Ce\n0.353791 0.853791 0.500000 Ce\n0.803765 0.303765 0.500000 Si\n0.196235 0.696235 0.500000 Si\n0.548432 0.548432 0.000000 Si\n0.451568 0.451568 0.000000 Si\n0.902649 0.402649 0.500000 Pd\n0.097351 0.597351 0.500000 Pd\n0.750528 0.750528 0.000000 Pd\n0.249472 0.249472 0.000000 Pd\n",
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"elements": [
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"formula_full": "Ce3 Si4 Pd4",
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{
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"created_at": "2022-09-04T14:41:48.249239Z",
"structure_string": "Nd4 Ga4 Ni4\n1.0\n4.366260 0.000000 0.000000\n0.000000 7.089279 0.000000\n0.000000 0.000000 7.484571\nNd Ga Ni\n4 4 4\ndirect\n0.250000 0.021768 0.798573 Nd\n0.250000 0.521768 0.701427 Nd\n0.750000 0.978232 0.201427 Nd\n0.750000 0.478232 0.298573 Nd\n0.250000 0.182589 0.420651 Ga\n0.250000 0.682589 0.079349 Ga\n0.750000 0.817411 0.579349 Ga\n0.750000 0.317411 0.920651 Ga\n0.250000 0.797396 0.409630 Ni\n0.250000 0.297396 0.090370 Ni\n0.750000 0.202604 0.590370 Ni\n0.750000 0.702604 0.909630 Ni\n",
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"elements": [
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"density": 7.817167115151558,
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"volume": 231.6746813095968,
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"formula_full": "Nd4 Ga4 Ni4",
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"formula_anonymous": "ABC",
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{
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"created_at": "2022-09-04T14:41:46.028719Z",
"structure_string": "K4 Se8 N2\n1.0\n3.829785 5.006694 0.000000\n-3.829785 5.006694 0.000000\n0.000000 0.478121 11.253886\nK Se N\n4 8 2\ndirect\n0.490703 0.108087 0.688438 K\n0.108087 0.490703 0.188438 K\n0.859591 0.499161 0.836708 K\n0.499161 0.859591 0.336708 K\n0.050034 0.936572 0.788830 Se\n0.936572 0.050034 0.288830 Se\n0.081285 0.013179 0.991345 Se\n0.013179 0.081285 0.491345 Se\n0.582588 0.571151 0.089811 Se\n0.571151 0.582588 0.589811 Se\n0.464446 0.944153 0.027013 Se\n0.944153 0.464446 0.527013 Se\n0.347777 0.463292 0.867354 N\n0.463292 0.347777 0.367354 N\n",
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{
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"structure_string": "Eu2 Al4 Se8\n1.0\n3.133133 -5.473828 0.000000\n3.133133 5.473828 0.000000\n0.000000 0.000000 11.034484\nEu Al Se\n2 4 8\ndirect\n0.500000 0.500000 0.750000 Eu\n0.500000 0.500000 0.250000 Eu\n0.760762 0.241252 0.500000 Al\n0.239238 0.758748 0.500000 Al\n0.758748 0.239238 0.000000 Al\n0.241252 0.760762 0.000000 Al\n0.347534 0.184339 0.500000 Se\n0.652466 0.815661 0.500000 Se\n0.815661 0.652466 0.000000 Se\n0.184339 0.347534 0.000000 Se\n0.500000 0.000000 0.831989 Se\n0.000000 0.500000 0.668011 Se\n0.500000 0.000000 0.168011 Se\n0.000000 0.500000 0.331989 Se\n",
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"formula_full": "Eu2 Al4 Se8",
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{
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"structure_string": "Tm1 Ga6 Fe6\n1.0\n-5.008410 0.000000 0.000000\n-2.504205 -4.234679 4.328983\n-2.504205 4.234679 4.328983\nTm Ga Fe\n1 6 6\ndirect\n0.000000 0.000000 0.000000 Tm\n0.000000 0.666226 0.333774 Ga\n0.000000 0.333774 0.666226 Ga\n0.342464 0.657536 0.657536 Ga\n0.657536 0.342464 0.342464 Ga\n0.321656 0.178344 0.178344 Ga\n0.678344 0.821656 0.821656 Ga\n0.500000 0.245128 0.754872 Fe\n0.500000 0.754872 0.245128 Fe\n0.000000 0.500000 0.000000 Fe\n0.500000 0.500000 0.000000 Fe\n0.000000 0.000000 0.500000 Fe\n0.500000 0.000000 0.500000 Fe\n",
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"formula_full": "Tm1 Ga6 Fe6",
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"energy": -77.66884544,
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{
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"created_at": "2022-09-04T14:41:56.075590Z",
"structure_string": "Ba1 Ca2 Mg1 Si2 O8\n1.0\n2.742341 -4.749875 0.000000\n2.742341 4.749875 0.000000\n0.000000 0.000000 6.897199\nBa Ca Mg Si O\n1 2 1 2 8\ndirect\n0.000000 0.000000 0.500000 Ba\n0.333333 0.666667 0.838330 Ca\n0.666667 0.333333 0.161670 Ca\n0.000000 0.000000 0.000000 Mg\n0.333333 0.666667 0.272272 Si\n0.666667 0.333333 0.727728 Si\n0.333333 0.666667 0.507533 O\n0.666667 0.333333 0.492467 O\n0.645994 0.883054 0.175855 O\n0.116946 0.762940 0.175855 O\n0.237060 0.354006 0.175855 O\n0.354006 0.116946 0.824145 O\n0.883054 0.237060 0.824145 O\n0.762940 0.645994 0.824145 O\n",
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{
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"formula_anonymous": "ABCD4",
"energy": -116.89512704,
"energy_per_atom": -8.349651931428571,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -101.29512704,
"band_gap": 3.5689,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002756,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:08.077000Z",
"spacegroup": 12
}
]
}