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{
"id": "mp-706605",
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"structure_string": "K16 Zr4 H40 C32 O84\n1.0\n11.030730 0.000000 -1.062527\n0.000000 12.634438 0.000000\n-0.304729 0.000000 16.533247\nK Zr H C O\n16 4 40 32 84\ndirect\n0.505149 0.576749 0.816594 K\n0.494851 0.076749 0.683406 K\n0.494851 0.423251 0.183406 K\n0.505149 0.923251 0.316594 K\n0.866309 0.346676 0.760842 K\n0.133691 0.846676 0.739158 K\n0.133691 0.653324 0.239158 K\n0.866309 0.153323 0.260842 K\n0.597232 0.159992 0.092827 K\n0.402768 0.659992 0.407173 K\n0.402768 0.840008 0.907173 K\n0.597232 0.340008 0.592827 K\n0.016271 0.737673 0.005792 K\n0.983729 0.237673 0.494208 K\n0.983729 0.262327 0.994208 K\n0.016271 0.762327 0.505792 K\n0.250657 0.344049 0.827582 Zr\n0.749343 0.844049 0.672418 Zr\n0.749343 0.655951 0.172418 Zr\n0.250657 0.155951 0.327582 Zr\n0.895087 0.388132 0.341402 H\n0.104913 0.888132 0.158598 H\n0.104913 0.611868 0.658598 H\n0.895087 0.111868 0.841402 H\n0.789237 0.370215 0.397142 H\n0.210763 0.870215 0.102858 H\n0.210763 0.629785 0.602858 H\n0.789237 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O\n0.378342 0.751388 0.755209 O\n0.621658 0.251388 0.744791 O\n0.621658 0.248612 0.244791 O\n0.378342 0.748612 0.255209 O\n0.165614 0.930148 0.971587 O\n0.834386 0.430148 0.528413 O\n0.834386 0.069852 0.028413 O\n0.165614 0.569852 0.471587 O\n0.466977 0.623417 0.567016 O\n0.533023 0.123417 0.932984 O\n0.533023 0.376583 0.432984 O\n0.466977 0.876583 0.067016 O\n0.206078 0.608515 0.045784 O\n0.793922 0.108515 0.454216 O\n0.793922 0.391485 0.954216 O\n0.206078 0.891485 0.545784 O\n",
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"elements": [
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"chemical_system": "C-H-K-O-Zr",
"density": 1.991895382050891,
"density_atomic": 0.07651843056843793,
"volume": 2300.0994491462543,
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"formula_full": "K16 Zr4 H40 C32 O84",
"formula_reduced": "K4ZrH10C8O21",
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"energy": -1177.8225700500002,
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"updated_at": "2021-11-28T01:35:50.503000Z",
"spacegroup": 14
},
{
"id": "mp-1194843",
"created_at": "2022-09-04T14:46:26.717684Z",
"structure_string": "Ba4 Mn36 V24 H8 O104\n1.0\n13.026192 -0.000000 -0.000000\n0.000000 13.026192 0.000000\n0.000000 -0.000000 13.026192\nBa Mn V H O\n4 36 24 8 104\ndirect\n0.500000 0.000000 0.000000 Ba\n0.500000 0.500000 0.500000 Ba\n0.000000 0.000000 0.500000 Ba\n0.000000 0.500000 0.000000 Ba\n0.175314 0.824686 0.324686 Mn\n0.824686 0.324686 0.175314 Mn\n0.324686 0.175314 0.824686 Mn\n0.675314 0.675314 0.675314 Mn\n0.824686 0.175314 0.675314 Mn\n0.175314 0.675314 0.824686 Mn\n0.675314 0.824686 0.175314 Mn\n0.324686 0.324686 0.324686 Mn\n0.000000 0.000000 0.000000 Mn\n0.000000 0.500000 0.500000 Mn\n0.500000 0.000000 0.500000 Mn\n0.500000 0.500000 0.000000 Mn\n0.194519 0.994108 0.159704 Mn\n0.805481 0.494108 0.340296 Mn\n0.305481 0.005892 0.659704 Mn\n0.694519 0.505892 0.840296 Mn\n0.159704 0.194519 0.994108 Mn\n0.340296 0.805481 0.494108 Mn\n0.659704 0.305481 0.005892 Mn\n0.840296 0.694519 0.505892 Mn\n0.994108 0.159704 0.194519 Mn\n0.494108 0.340296 0.805481 Mn\n0.005892 0.659704 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"elements": [
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"density": 4.073147444968379,
"density_atomic": 0.07962697956798999,
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"volume_molar": 7.562940089744278,
"formula_full": "Ba4 Mn36 V24 H8 O104",
"formula_reduced": "BaMn9V6(HO13)2",
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"energy": -1499.86861754,
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"updated_at": "2021-11-28T01:37:30.995000Z",
"spacegroup": 205
},
{
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"created_at": "2022-09-04T14:44:26.146210Z",
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{
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}