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{
"id": "mp-1202080",
"created_at": "2022-09-04T14:44:12.622361Z",
"structure_string": "Ba8 Sn8 H128 O88\n1.0\n10.539021 0.000000 0.000000\n0.000000 8.668599 0.000000\n-0.126499 0.000000 24.036146\nBa Sn H O\n8 8 128 88\ndirect\n0.031631 0.502269 0.283811 Ba\n0.968369 0.002269 0.216189 Ba\n0.968369 0.497731 0.716189 Ba\n0.031631 0.997731 0.783811 Ba\n0.025515 0.752123 0.036014 Ba\n0.974485 0.252123 0.463986 Ba\n0.974485 0.247877 0.963986 Ba\n0.025515 0.747877 0.536014 Ba\n0.998293 0.375068 0.124486 Sn\n0.001707 0.875068 0.375514 Sn\n0.001707 0.624932 0.875514 Sn\n0.998293 0.124932 0.624486 Sn\n0.501562 0.382738 0.119291 Sn\n0.498438 0.882738 0.380709 Sn\n0.498438 0.617262 0.880709 Sn\n0.501562 0.117262 0.619291 Sn\n0.396344 0.642334 0.149311 H\n0.603656 0.142334 0.350689 H\n0.603656 0.357666 0.850689 H\n0.396344 0.857666 0.649311 H\n0.618536 0.535255 0.043863 H\n0.381464 0.035255 0.456137 H\n0.381464 0.464745 0.956137 H\n0.618536 0.964745 0.543863 H\n0.608605 0.123689 0.089788 H\n0.391395 0.623689 0.410212 H\n0.391395 0.876311 0.910212 H\n0.608605 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0.168937 H\n0.789332 0.973658 0.331063 H\n0.789332 0.526342 0.831063 H\n0.210668 0.026342 0.668937 H\n0.130145 0.697298 0.162102 H\n0.869855 0.197298 0.337898 H\n0.869855 0.302702 0.837898 H\n0.130145 0.802702 0.662102 H\n0.214435 0.846989 0.149162 H\n0.785565 0.346989 0.350838 H\n0.785565 0.153011 0.850838 H\n0.214435 0.653011 0.649162 H\n0.131130 0.555009 0.408663 H\n0.868870 0.055009 0.091337 H\n0.868870 0.444991 0.591337 H\n0.131130 0.944991 0.908663 H\n0.220242 0.411538 0.393998 H\n0.779758 0.911538 0.106002 H\n0.779758 0.588462 0.606002 H\n0.220242 0.088462 0.893998 H\n0.215248 0.066277 0.026539 H\n0.784752 0.566277 0.473461 H\n0.784752 0.933723 0.973461 H\n0.215248 0.433723 0.526539 H\n0.115238 0.097207 0.073532 H\n0.884762 0.597207 0.426468 H\n0.884762 0.902793 0.926468 H\n0.115238 0.402793 0.573532 H\n0.124393 0.152943 0.322595 H\n0.875607 0.652943 0.177405 H\n0.875607 0.847057 0.677405 H\n0.124393 0.347057 0.822595 H\n0.224929 0.198339 0.277168 H\n0.775071 0.698339 0.222832 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O\n0.389863 0.266131 0.769255 O\n0.610137 0.766131 0.730745 O\n0.368038 0.382871 0.512353 O\n0.631962 0.882871 0.987647 O\n0.631962 0.617129 0.487647 O\n0.368038 0.117129 0.012353 O\n",
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"nelements": 4,
"elements": [
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"Sn",
"H",
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],
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"density": 2.7111633093706193,
"density_atomic": 0.1056510866499432,
"volume": 2195.9073716742005,
"volume_molar": 5.700027279372272,
"formula_full": "Ba8 Sn8 H128 O88",
"formula_reduced": "BaSnH16O11",
"formula_anonymous": "ABC11D16",
"energy": -1266.72130922,
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"updated_at": "2021-11-28T01:36:31.978000Z",
"spacegroup": 14
},
{
"id": "mp-647265",
"created_at": "2022-09-04T14:39:41.683481Z",
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"formula_full": "V16 Bi56 O120",
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{
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{
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{
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"elements": [
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"density": 1.9847195232758092,
"density_atomic": 0.09574581431621595,
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"volume_molar": 6.289717000171842,
"formula_full": "K4 Y4 H56 C48 O72",
"formula_reduced": "KYH14(C2O3)6",
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"energy": -1247.87052101,
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"updated_at": "2021-11-28T01:38:00.709000Z",
"spacegroup": 15
},
{
"id": "mp-778470",
"created_at": "2022-09-04T14:45:31.676748Z",
"structure_string": "Mn64 O96\n1.0\n8.495541 0.000000 0.000000\n0.000000 8.495541 0.000000\n0.000000 0.000000 26.161676\nMn O\n64 96\ndirect\n0.998065 0.248331 0.454025 Mn\n0.990590 0.251585 0.126137 Mn\n0.990143 0.234829 0.791564 Mn\n0.124227 0.867880 0.082750 Mn\n0.132120 0.875773 0.417250 Mn\n0.129362 0.870638 0.750000 Mn\n0.125362 0.125362 0.000000 Mn\n0.125761 0.623092 0.500873 Mn\n0.126595 0.619571 0.163842 Mn\n0.122941 0.620088 0.830575 Mn\n0.123092 0.374239 0.250873 Mn\n0.120088 0.377059 0.580575 Mn\n0.119571 0.373405 0.913842 Mn\n0.265171 0.490143 0.041564 Mn\n0.248415 0.490590 0.376137 Mn\n0.251669 0.498065 0.704025 Mn\n0.248331 0.998065 0.545975 Mn\n0.234829 0.990143 0.208436 Mn\n0.251585 0.990590 0.873863 Mn\n0.380429 0.873405 0.336158 Mn\n0.379912 0.877059 0.669425 Mn\n0.376908 0.874239 0.999127 Mn\n0.373405 0.119571 0.086158 Mn\n0.377059 0.120088 0.419425 Mn\n0.374638 0.625362 0.250000 Mn\n0.374239 0.123092 0.749127 Mn\n0.370638 0.370638 0.500000 Mn\n0.375773 0.367880 0.167250 Mn\n0.367880 0.375773 0.832750 Mn\n0.509410 0.751585 0.123863 Mn\n0.509857 0.734829 0.458436 Mn\n0.501935 0.748331 0.795975 Mn\n0.498065 0.251669 0.295975 Mn\n0.490590 0.248415 0.623863 Mn\n0.490143 0.265171 0.958436 Mn\n0.632120 0.624227 0.332750 Mn\n0.624227 0.632120 0.667250 Mn\n0.629362 0.629362 0.000000 Mn\n0.625761 0.876908 0.249127 Mn\n0.625362 0.374638 0.750000 Mn\n0.626595 0.880429 0.586158 Mn\n0.622941 0.879912 0.919425 Mn\n0.620088 0.122941 0.169425 Mn\n0.623092 0.125761 0.499127 Mn\n0.619571 0.126595 0.836158 Mn\n0.748415 0.009410 0.373863 Mn\n0.765171 0.009857 0.708436 Mn\n0.751669 0.001935 0.045975 Mn\n0.748331 0.501935 0.204025 Mn\n0.734829 0.509857 0.541564 Mn\n0.751585 0.509410 0.876137 Mn\n0.879912 0.622941 0.080575 Mn\n0.880429 0.626595 0.413842 Mn\n0.876908 0.625761 0.750873 Mn\n0.874239 0.376908 0.000873 Mn\n0.877059 0.379912 0.330575 Mn\n0.873405 0.380429 0.663842 Mn\n0.874638 0.874638 0.500000 Mn\n0.870638 0.129362 0.250000 Mn\n0.875773 0.132120 0.582750 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O\n0.885679 0.360963 0.924098 O\n",
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"elements": [
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"chemical_system": "Mn-O",
"density": 4.442862197149812,
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"volume": 1888.1984776384302,
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"formula_full": "Mn64 O96",
"formula_reduced": "Mn2O3",
"formula_anonymous": "A2B3",
"energy": -1370.9841826799998,
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"updated_at": "2021-11-28T01:37:04.790000Z",
"spacegroup": 92
}
]
}