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{
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{
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{
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{
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"structure_string": "Pr4 Sb4 Mo8 O36\n1.0\n7.359544 6.654847 0.000000\n-7.359544 6.654847 0.000000\n0.000000 6.104602 9.250498\nPr Sb Mo O\n4 4 8 36\ndirect\n0.675044 0.324956 0.750000 Pr\n0.324956 0.675044 0.250000 Pr\n0.124374 0.875626 0.750000 Pr\n0.875626 0.124374 0.250000 Pr\n0.647090 0.620321 0.962676 Sb\n0.379679 0.352910 0.537324 Sb\n0.352910 0.379679 0.037324 Sb\n0.620321 0.647090 0.462676 Sb\n0.049187 0.259998 0.472187 Mo\n0.740002 0.950813 0.027813 Mo\n0.950813 0.740002 0.527813 Mo\n0.259998 0.049187 0.972187 Mo\n0.062856 0.434969 0.802653 Mo\n0.565031 0.937144 0.697347 Mo\n0.937144 0.565031 0.197347 Mo\n0.434969 0.062856 0.302653 Mo\n0.061494 0.095536 0.598963 O\n0.904464 0.938506 0.901037 O\n0.938506 0.904464 0.401037 O\n0.095536 0.061494 0.098963 O\n0.875645 0.297890 0.558757 O\n0.702110 0.124355 0.941243 O\n0.124355 0.702110 0.441243 O\n0.297890 0.875645 0.058757 O\n0.053176 0.228293 0.321365 O\n0.771707 0.946824 0.178635 O\n0.946824 0.771707 0.678635 O\n0.228293 0.053176 0.821365 O\n0.781454 0.597395 0.574878 O\n0.402605 0.218546 0.925122 O\n0.218546 0.402605 0.425122 O\n0.597395 0.781454 0.074878 O\n0.986001 0.305863 0.988366 O\n0.694137 0.013999 0.511634 O\n0.013999 0.694137 0.011634 O\n0.305863 0.986001 0.488366 O\n0.142553 0.616726 0.776953 O\n0.383274 0.857447 0.723047 O\n0.857447 0.383274 0.223047 O\n0.616726 0.142553 0.276953 O\n0.915167 0.442898 0.747195 O\n0.557102 0.084833 0.752805 O\n0.084833 0.557102 0.252805 O\n0.442898 0.915167 0.247195 O\n0.214451 0.372923 0.697154 O\n0.627077 0.785549 0.802846 O\n0.785549 0.627077 0.302846 O\n0.372923 0.214451 0.197154 O\n0.574976 0.459957 0.901465 O\n0.540043 0.425024 0.598535 O\n0.425024 0.540043 0.098535 O\n0.459957 0.574976 0.401465 O\n",
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"formula_full": "Pr4 Sb4 Mo8 O36",
"formula_reduced": "PrSbMo2O9",
"formula_anonymous": "ABC2D9",
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"updated_at": "2021-11-28T01:35:20.715000Z",
"spacegroup": 15
},
{
"id": "mp-1172939",
"created_at": "2022-09-04T14:41:28.225621Z",
"structure_string": "Na2 Mg4 H6 S4 O16\n1.0\n5.982155 -0.019329 -2.242993\n-3.763162 6.879731 -1.075010\n-0.023353 0.024836 9.006933\nNa Mg H S O\n2 4 6 4 16\ndirect\n0.459429 0.830563 0.093953 Na\n0.540571 0.169437 0.906047 Na\n-0.000000 -0.000000 0.500000 Mg\n0.500000 -0.000000 0.500000 Mg\n0.820340 0.826858 0.812722 Mg\n0.179660 0.173143 0.187278 Mg\n0.613050 0.718394 0.504239 H\n0.386950 0.281606 0.495761 H\n0.709008 0.440274 0.726476 H\n0.290992 0.559726 0.273525 H\n0.459260 0.440422 0.727608 H\n0.540740 0.559578 0.272392 H\n0.933761 0.704232 0.162485 S\n0.066239 0.295768 0.837515 S\n0.770563 0.253626 0.292435 S\n0.229437 0.746374 0.707565 S\n0.819481 0.752632 0.277787 O\n0.180519 0.247368 0.722213 O\n0.789298 0.247679 0.721498 O\n0.210702 0.752321 0.278502 O\n0.971209 0.864129 0.076595 O\n0.028791 0.135871 0.923405 O\n0.728245 0.084517 0.372448 O\n0.271755 0.915483 0.627552 O\n0.502125 0.802682 0.832516 O\n0.497876 0.197318 0.167484 O\n0.128686 0.796365 0.828968 O\n0.871314 0.203635 0.171032 O\n0.714807 0.854995 0.573533 O\n0.285193 0.145005 0.426467 O\n0.615214 0.516016 0.714693 O\n0.384786 0.483984 0.285307 O\n",
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"elements": [
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"H",
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],
"chemical_system": "H-Mg-Na-O-S",
"density": 2.3940530448022037,
"density_atomic": 0.08647731502948566,
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"volume_molar": 6.963838733830562,
"formula_full": "Na2 Mg4 H6 S4 O16",
"formula_reduced": "NaMg2H3(SO4)2",
"formula_anonymous": "AB2C2D3E8",
"energy": -190.17187055,
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"total_magnetization": 3.1e-06,
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"updated_at": "2021-11-28T01:35:17.138000Z",
"spacegroup": 2
},
{
"id": "mp-1213189",
"created_at": "2022-09-04T14:41:28.237935Z",
"structure_string": "Cs2 Lu2 Mo4 O16\n1.0\n5.250219 5.399716 0.000000\n-5.250219 5.399716 0.000000\n0.000000 5.020723 5.847169\nCs Lu Mo O\n2 2 4 16\ndirect\n0.196165 0.803835 0.750000 Cs\n0.803835 0.196165 0.250000 Cs\n0.771378 0.228622 0.750000 Lu\n0.228622 0.771378 0.250000 Lu\n0.697876 0.692885 0.768057 Mo\n0.302124 0.307115 0.231943 Mo\n0.307115 0.302124 0.731943 Mo\n0.692885 0.697876 0.268057 Mo\n0.616297 0.758305 0.566834 O\n0.383703 0.241695 0.433166 O\n0.241695 0.383703 0.933166 O\n0.758305 0.616297 0.066834 O\n0.377763 0.063377 0.880815 O\n0.622237 0.936623 0.119185 O\n0.936623 0.622237 0.619185 O\n0.063377 0.377763 0.380815 O\n0.588068 0.368913 0.963337 O\n0.411932 0.631087 0.036663 O\n0.631087 0.411932 0.536663 O\n0.368913 0.588068 0.463337 O\n0.785844 0.951171 0.701503 O\n0.214156 0.048829 0.298497 O\n0.048829 0.214156 0.798497 O\n0.951171 0.785844 0.201503 O\n",
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"O"
],
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"density": 6.288400739896761,
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"volume": 331.5308750388198,
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"formula_full": "Cs2 Lu2 Mo4 O16",
"formula_reduced": "CsLu(MoO4)2",
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{
"id": "mp-1096972",
"created_at": "2022-09-04T14:41:28.245287Z",
"structure_string": "Ga1 Ag1 S2\n1.0\n7.011566 -1.807596 0.000000\n7.011566 1.807596 0.000000\n6.545564 0.000000 3.095973\nGa Ag S\n1 1 2\ndirect\n0.001391 0.001391 0.001391 Ga\n0.845586 0.845586 0.845586 Ag\n0.728852 0.728852 0.728852 S\n0.265170 0.265170 0.265170 S\n",
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"formula_full": "Ga1 Ag1 S2",
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"updated_at": "2021-11-28T01:35:21.147000Z",
"spacegroup": 160
}
]
}