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{
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{
"id": "mp-1219013",
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{
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{
"id": "mp-23703",
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"structure_string": "Li1 H1\n1.0\n0.000000 2.000087 2.000087\n2.000087 0.000000 2.000087\n2.000087 2.000087 0.000000\nLi H\n1 1\ndirect\n0.000000 0.000000 0.000000 Li\n0.500000 0.500000 0.500000 H\n",
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{
"id": "mp-1197183",
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"structure_string": "Cu4 P12 N4 O36\n1.0\n11.889355 0.000000 0.000000\n0.000000 5.035340 0.000000\n0.000000 0.442560 12.964282\nCu P N O\n4 12 4 36\ndirect\n0.000000 0.000000 0.500000 Cu\n0.500000 0.000000 0.000000 Cu\n0.500000 0.000000 0.500000 Cu\n0.000000 0.000000 0.000000 Cu\n0.751564 0.240672 0.493610 P\n0.251564 0.759328 0.006390 P\n0.248436 0.759328 0.506390 P\n0.748436 0.240672 0.993610 P\n0.911137 0.491891 0.632059 P\n0.411137 0.508109 0.867941 P\n0.088863 0.508109 0.367941 P\n0.588863 0.491891 0.132059 P\n0.921543 0.518517 0.867535 P\n0.421543 0.481483 0.632465 P\n0.078457 0.481483 0.132465 P\n0.578457 0.518517 0.367535 P\n0.718055 0.945011 0.744657 N\n0.218055 0.054989 0.755343 N\n0.281945 0.054989 0.255343 N\n0.781945 0.945011 0.244657 N\n0.890727 0.439308 0.752785 O\n0.390727 0.560692 0.747215 O\n0.109273 0.560692 0.247215 O\n0.609273 0.439308 0.252785 O\n0.789155 0.400005 0.592964 O\n0.289155 0.599995 0.907036 O\n0.210845 0.599995 0.407036 O\n0.710845 0.400005 0.092964 O\n0.800018 0.475474 0.920623 O\n0.300018 0.524526 0.579377 O\n0.199982 0.524526 0.079377 O\n0.699982 0.475474 0.420623 O\n0.661719 0.045262 0.526726 O\n0.161719 0.954738 0.973274 O\n0.338281 0.954738 0.473274 O\n0.838281 0.045262 0.026726 O\n0.646246 0.130890 0.940674 O\n0.146246 0.869110 0.559326 O\n0.353754 0.869110 0.059326 O\n0.853754 0.130890 0.440674 O\n0.923873 0.788782 0.613251 O\n0.423873 0.211218 0.886749 O\n0.076127 0.211218 0.386749 O\n0.576127 0.788782 0.113251 O\n0.953475 0.809412 0.867902 O\n0.453475 0.190588 0.632098 O\n0.046525 0.190588 0.132098 O\n0.546525 0.809412 0.367902 O\n0.003051 0.313154 0.594083 O\n0.503051 0.686846 0.905917 O\n0.996949 0.686846 0.405917 O\n0.496949 0.313154 0.094083 O\n0.008475 0.329664 0.912435 O\n0.508475 0.670336 0.587565 O\n0.991525 0.670336 0.087565 O\n0.491525 0.329664 0.412435 O\n",
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{
"id": "mp-559113",
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"structure_string": "Sc2 H48 C6 S6 N18 O30\n1.0\n6.515911 -9.793787 0.000000\n6.515911 9.793787 0.000000\n-8.204713 0.000000 8.429593\nSc H C S N O\n2 48 6 6 18 30\ndirect\n0.500000 0.500000 0.500000 Sc\n0.000000 0.000000 0.000000 Sc\n0.000636 0.770416 0.404677 H\n0.345641 0.205700 0.564546 H\n0.016191 0.669482 0.052056 H\n0.435454 0.654359 0.794300 H\n0.253474 0.172238 0.648275 H\n0.185798 0.840529 0.187707 H\n0.335706 0.463757 0.951004 H\n0.351725 0.746526 0.827762 H\n0.664294 0.536243 0.048996 H\n0.052056 0.016191 0.669482 H\n0.983809 0.330518 0.947944 H\n0.123250 0.563424 0.494758 H\n0.205700 0.564546 0.345641 H\n0.999364 0.229584 0.595323 H\n0.648275 0.253474 0.172238 H\n0.840529 0.187707 0.185798 H\n0.933963 0.232139 0.707501 H\n0.463757 0.951004 0.335706 H\n0.794300 0.435454 0.654359 H\n0.048996 0.664294 0.536243 H\n0.232139 0.707501 0.933963 H\n0.947944 0.983809 0.330518 H\n0.669482 0.052056 0.016191 H\n0.563424 0.494758 0.123250 H\n0.292499 0.066037 0.767861 H\n0.767861 0.292499 0.066037 H\n0.812293 0.814202 0.159471 H\n0.066037 0.767861 0.292499 H\n0.505242 0.876750 0.436576 H\n0.876750 0.436576 0.505242 H\n0.159471 0.812293 0.814202 H\n0.330518 0.947944 0.983809 H\n0.436576 0.505242 0.876750 H\n0.187707 0.185798 0.840529 H\n0.951004 0.335706 0.463757 H\n0.564546 0.345641 0.205700 H\n0.770416 0.404677 0.000636 H\n0.172238 0.648275 0.253474 H\n0.746526 0.827762 0.351725 H\n0.827762 0.351725 0.746526 H\n0.654359 0.794300 0.435454 H\n0.229584 0.595323 0.999364 H\n0.707501 0.933963 0.232139 H\n0.536243 0.048996 0.664294 H\n0.494758 0.123250 0.563424 H\n0.814202 0.159471 0.812293 H\n0.595323 0.999364 0.229584 H\n0.404677 0.000636 0.770416 H\n0.396322 0.110952 0.671487 C\n0.889048 0.328513 0.603678 C\n0.603678 0.889048 0.328513 C\n0.328513 0.603678 0.889048 C\n0.671487 0.396322 0.110952 C\n0.110952 0.671487 0.396322 C\n0.123355 0.254727 0.379992 S\n0.745273 0.620008 0.876645 S\n0.254727 0.379992 0.123355 S\n0.876645 0.745273 0.620008 S\n0.620008 0.876645 0.745273 S\n0.379992 0.123355 0.254727 S\n0.665729 0.823472 0.367640 N\n0.632360 0.334271 0.176528 N\n0.751246 0.370303 0.062885 N\n0.367640 0.665729 0.823472 N\n0.062885 0.751246 0.370303 N\n0.488127 0.098698 0.635691 N\n0.334271 0.176528 0.632360 N\n0.176528 0.632360 0.334271 N\n0.511873 0.901302 0.364309 N\n0.635691 0.488127 0.098698 N\n0.098698 0.635691 0.488127 N\n0.629697 0.937115 0.248754 N\n0.901302 0.364309 0.511873 N\n0.364309 0.511873 0.901302 N\n0.823472 0.367640 0.665729 N\n0.370303 0.062885 0.751246 N\n0.248754 0.629697 0.937115 N\n0.937115 0.248754 0.629697 N\n0.955529 0.886835 0.781953 O\n0.218047 0.044471 0.113165 O\n0.113165 0.218047 0.044471 O\n0.919844 0.802069 0.540179 O\n0.140126 0.128292 0.728126 O\n0.473264 0.300328 0.353456 O\n0.802069 0.540179 0.919844 O\n0.651769 0.635043 0.928274 O\n0.271874 0.859874 0.871708 O\n0.364957 0.071726 0.348231 O\n0.128292 0.728126 0.140126 O\n0.781953 0.955529 0.886835 O\n0.071726 0.348231 0.364957 O\n0.859874 0.871708 0.271874 O\n0.526736 0.699672 0.646544 O\n0.540179 0.919844 0.802069 O\n0.646544 0.526736 0.699672 O\n0.348231 0.364957 0.071726 O\n0.635043 0.928274 0.651769 O\n0.044471 0.113165 0.218047 O\n0.886835 0.781953 0.955529 O\n0.871708 0.271874 0.859874 O\n0.300328 0.353456 0.473264 O\n0.080156 0.197931 0.459821 O\n0.728126 0.140126 0.128292 O\n0.353456 0.473264 0.300328 O\n0.699672 0.646544 0.526736 O\n0.459821 0.080156 0.197931 O\n0.928274 0.651769 0.635043 O\n0.197931 0.459821 0.080156 O\n",
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{
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"structure_string": "Ba4 Li1 B3 N6\n1.0\n-3.968998 3.968998 3.968998\n3.968998 -3.968998 3.968998\n3.968998 3.968998 -3.968998\nBa Li B N\n4 1 3 6\ndirect\n0.500000 0.500000 0.500000 Ba\n0.000000 0.000000 0.500000 Ba\n0.000000 0.500000 0.000000 Ba\n0.500000 0.000000 0.000000 Ba\n0.000000 0.000000 0.000000 Li\n0.000000 0.500000 0.500000 B\n0.500000 0.000000 0.500000 B\n0.500000 0.500000 0.000000 B\n0.000000 0.328978 0.328978 N\n0.000000 0.671022 0.671022 N\n0.328978 0.000000 0.328978 N\n0.671022 0.000000 0.671022 N\n0.328978 0.328978 0.000000 N\n0.671022 0.671022 0.000000 N\n",
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"nelements": 4,
"elements": [
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],
"chemical_system": "B-Ba-Li-N",
"density": 4.4666531116827874,
"density_atomic": 0.05597903456065217,
"volume": 250.09363076512653,
"volume_molar": 10.757850340336132,
"formula_full": "Ba4 Li1 B3 N6",
"formula_reduced": "Ba4Li(BN2)3",
"formula_anonymous": "AB3C4D6",
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"formation_energy": null,
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"energy_uncorrected": -93.22239039,
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"updated_at": "2021-11-28T01:34:38.149000Z",
"spacegroup": 229
},
{
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"created_at": "2022-09-04T14:39:34.494917Z",
"structure_string": "Ga1 Ge1 O3\n1.0\n3.754048 0.000000 0.000000\n0.000000 3.754048 0.000000\n0.000000 0.000000 3.754048\nGa Ge O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Ga\n0.500000 0.500000 0.500000 Ge\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
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"elements": [
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],
"chemical_system": "Ga-Ge-O",
"density": 5.97486459308068,
"density_atomic": 0.09450842822462352,
"volume": 52.90533441225176,
"volume_molar": 6.37206741570904,
"formula_full": "Ga1 Ge1 O3",
"formula_reduced": "GaGeO3",
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"energy_uncorrected": -27.44212159,
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"updated_at": "2021-11-28T01:34:36.817000Z",
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},
{
"id": "mp-1096862",
"created_at": "2022-09-04T14:39:35.451912Z",
"structure_string": "Cd1 H1 Cl3\n1.0\n5.218407 0.000000 0.000000\n0.000000 5.218407 0.000000\n0.000000 0.000000 5.218407\nCd H Cl\n1 1 3\ndirect\n0.500000 0.500000 0.500000 Cd\n0.000000 0.000000 0.000000 H\n0.000000 0.500000 0.500000 Cl\n0.500000 0.500000 0.000000 Cl\n0.500000 0.000000 0.500000 Cl\n",
"nsites": 5,
"nelements": 3,
"elements": [
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"Cl"
],
"chemical_system": "Cd-Cl-H",
"density": 2.568143881333393,
"density_atomic": 0.03518488696059999,
"volume": 142.10646763194086,
"volume_molar": 17.115703019718634,
"formula_full": "Cd1 H1 Cl3",
"formula_reduced": "CdHCl3",
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"band_gap": 0.0,
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"total_magnetization": 1.7276392,
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"updated_at": "2021-11-28T01:34:28.161000Z",
"spacegroup": 221
}
]
}