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{
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C\n0.520573 0.240523 0.229908 C\n0.979427 0.259477 0.729908 C\n0.479427 0.759477 0.770092 C\n0.614103 0.997210 0.358973 S\n0.114103 0.497210 0.141027 S\n0.385897 0.002790 0.641027 S\n0.885897 0.502790 0.858973 S\n0.830880 0.895281 0.549197 S\n0.330880 0.395281 0.950803 S\n0.169120 0.104719 0.450803 S\n0.669120 0.604719 0.049197 S\n0.555092 0.719523 0.529089 S\n0.055092 0.219523 0.970911 S\n0.444908 0.280477 0.470911 S\n0.944908 0.780477 0.029089 S\n0.730286 0.580371 0.383410 S\n0.230286 0.080371 0.116590 S\n0.269714 0.419629 0.616590 S\n0.769714 0.919629 0.883410 S\n0.553950 0.823016 0.269884 S\n0.053950 0.323016 0.230116 S\n0.446050 0.176984 0.730116 S\n0.946050 0.676984 0.769884 S\n0.005361 0.714706 0.496188 S\n0.505361 0.214706 0.003812 S\n0.994639 0.285294 0.503812 S\n0.494639 0.785294 0.996188 S\n0.001543 0.846739 0.289709 S\n0.501543 0.346739 0.210291 S\n0.998457 0.153261 0.710291 S\n0.498457 0.653261 0.789709 S\n0.488302 0.820636 0.414108 Cl\n0.988302 0.320636 0.085892 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0.694801 O\n0.815415 0.679862 0.805199 O\n0.927203 0.717099 0.438309 O\n0.427203 0.217099 0.061691 O\n0.072797 0.282901 0.561691 O\n0.572797 0.782901 0.938309 O\n0.943611 0.844808 0.352324 O\n0.443611 0.344808 0.147676 O\n0.056389 0.155192 0.647676 O\n0.556389 0.655192 0.852324 O\n",
"nsites": 300,
"nelements": 6,
"elements": [
"U",
"H",
"C",
"S",
"Cl",
"O"
],
"chemical_system": "C-Cl-H-O-S-U",
"density": 1.6536517202407282,
"density_atomic": 0.08059013950150341,
"volume": 3722.5397778893716,
"volume_molar": 7.472552842382977,
"formula_full": "U4 H168 C56 S28 Cl16 O28",
"formula_reduced": "UH42C14S7Cl4O7",
"formula_anonymous": "AB4C7D7E14F42",
"energy": -1560.59253185,
"energy_per_atom": -5.201975106166667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1531.53253185,
"band_gap": 0.2225,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 8.601175,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:07.901000Z",
"spacegroup": 14
},
{
"id": "mp-1196871",
"created_at": "2022-09-04T14:40:25.053579Z",
"structure_string": "K1 Cu24 Ag9 H48 Pb26 Cl62 O48\n1.0\n15.493606 0.000000 0.000000\n0.000000 15.493606 0.000000\n0.000000 0.000000 15.493606\nK Cu Ag H Pb Cl O\n1 24 9 48 26 62 48\ndirect\n0.500000 0.500000 0.500000 K\n0.094103 0.256090 0.743910 Cu\n0.256090 0.256090 0.905897 Cu\n0.256090 0.094103 0.743910 Cu\n0.094103 0.743910 0.256090 Cu\n0.256090 0.743910 0.094103 Cu\n0.256090 0.905897 0.256090 Cu\n0.905897 0.256090 0.256090 Cu\n0.743910 0.256090 0.094103 Cu\n0.743910 0.094103 0.256090 Cu\n0.905897 0.743910 0.743910 Cu\n0.743910 0.743910 0.905897 Cu\n0.743910 0.905897 0.743910 Cu\n0.905897 0.743910 0.256090 Cu\n0.743910 0.743910 0.094103 Cu\n0.743910 0.905897 0.256090 Cu\n0.905897 0.256090 0.743910 Cu\n0.743910 0.256090 0.905897 Cu\n0.743910 0.094103 0.743910 Cu\n0.094103 0.743910 0.743910 Cu\n0.256090 0.743910 0.905897 Cu\n0.256090 0.905897 0.743910 Cu\n0.094103 0.256090 0.256090 Cu\n0.256090 0.256090 0.094103 Cu\n0.256090 0.094103 0.256090 Cu\n0.000000 0.154920 0.000000 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"formula_full": "K1 Cu24 Ag9 H48 Pb26 Cl62 O48",
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"updated_at": "2021-11-28T01:34:56.947000Z",
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},
{
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},
{
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"elements": [
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"density": 1.3676063207175497,
"density_atomic": 0.08823301408206462,
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"formula_reduced": "LaH40C13N9O19",
"formula_anonymous": "AB9C13D19E40",
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"total_magnetization": 4.19e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:17.548000Z",
"spacegroup": 14
},
{
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0.336718 Cs\n0.880316 0.085311 0.163282 Cs\n0.709627 0.152452 0.413112 Mo\n0.775192 0.347548 0.086888 Mo\n0.790373 0.586888 0.847548 Mo\n0.724808 0.913112 0.652452 Mo\n0.290373 0.847548 0.586888 Mo\n0.224808 0.652452 0.913112 Mo\n0.209627 0.413112 0.152452 Mo\n0.275192 0.086888 0.347548 Mo\n0.441812 0.243458 0.502955 Mo\n0.688225 0.256542 0.997045 Mo\n0.058188 0.497045 0.756542 Mo\n0.811775 0.002955 0.743458 Mo\n0.558188 0.756542 0.497045 Mo\n0.311775 0.743458 0.002955 Mo\n0.941812 0.502955 0.243458 Mo\n0.188225 0.997045 0.256542 Mo\n0.534282 0.335128 0.594307 Mo\n0.963718 0.164872 0.905693 Mo\n0.965718 0.405693 0.664871 Mo\n0.536282 0.094307 0.835129 Mo\n0.465718 0.664871 0.405693 Mo\n0.036282 0.835129 0.094307 Mo\n0.034282 0.594307 0.335128 Mo\n0.463718 0.905693 0.164872 Mo\n0.800610 0.247921 0.505810 Mo\n0.054341 0.252079 0.994190 Mo\n0.699390 0.494190 0.752079 Mo\n0.445659 0.005810 0.747921 Mo\n0.199390 0.752079 0.494190 Mo\n0.945659 0.747921 0.005810 Mo\n0.300610 0.505810 0.247921 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O\n0.454548 0.814427 0.588759 O\n0.357733 0.685573 0.911241 O\n0.045452 0.411241 0.185573 O\n0.142267 0.088759 0.314427 O\n0.771596 0.194495 0.321319 O\n0.787411 0.305505 0.178681 O\n0.728404 0.678681 0.805505 O\n0.712589 0.821319 0.694495 O\n0.228404 0.805505 0.678681 O\n0.212589 0.694495 0.821319 O\n0.271596 0.321319 0.194495 O\n0.287411 0.178681 0.305505 O\n0.754006 0.053872 0.396749 O\n0.704626 0.446128 0.103251 O\n0.745994 0.603252 0.946128 O\n0.795374 0.896748 0.553872 O\n0.245994 0.946128 0.603252 O\n0.295374 0.553872 0.896748 O\n0.254006 0.396749 0.053872 O\n0.204626 0.103251 0.446128 O\n0.619214 0.270856 0.482008 O\n0.872078 0.229144 0.017992 O\n0.880786 0.517992 0.729144 O\n0.627922 0.982008 0.770856 O\n0.380786 0.729144 0.517992 O\n0.127922 0.770856 0.982008 O\n0.119214 0.482008 0.270856 O\n0.372078 0.017992 0.229144 O\n0.333850 0.194691 0.536855 O\n0.565396 0.305309 0.963145 O\n0.166150 0.463145 0.805309 O\n0.934604 0.036855 0.694691 O\n0.666150 0.805309 0.463145 O\n0.434604 0.694691 0.036855 O\n0.833850 0.536855 0.194691 O\n0.065396 0.963145 0.305309 O\n0.372543 0.328996 0.455258 O\n0.656797 0.171004 0.044742 O\n0.127457 0.544742 0.671004 O\n0.843203 0.955258 0.828996 O\n0.627457 0.671004 0.544742 O\n0.343203 0.828996 0.955258 O\n0.872543 0.455258 0.328996 O\n0.156797 0.044742 0.171004 O\n0.421259 0.280893 0.600877 O\n0.803029 0.219107 0.899123 O\n0.078741 0.399123 0.719107 O\n0.696971 0.100877 0.780893 O\n0.578741 0.719107 0.399123 O\n0.196970 0.780893 0.100877 O\n0.921259 0.600877 0.280893 O\n0.303030 0.899123 0.219107 O\n0.470213 0.427613 0.554497 O\n0.952323 0.072387 0.945503 O\n0.029787 0.445503 0.572387 O\n0.547677 0.054497 0.927613 O\n0.529787 0.572387 0.445503 O\n0.047677 0.927613 0.054497 O\n0.970213 0.554497 0.427613 O\n0.452323 0.945503 0.072387 O\n0.490875 0.348199 0.693787 O\n0.032861 0.151801 0.806213 O\n0.009125 0.306213 0.651801 O\n0.467139 0.193787 0.848199 O\n0.509125 0.651801 0.306213 O\n0.967139 0.848199 0.193787 O\n0.990875 0.693787 0.348199 O\n0.532861 0.806213 0.151801 O\n0.698406 0.338917 0.564222 O\n0.101544 0.161083 0.935778 O\n0.801594 0.435778 0.661083 O\n0.398456 0.064222 0.838917 O\n0.301594 0.661083 0.435778 O\n0.898456 0.838917 0.064222 O\n0.198406 0.564222 0.338917 O\n0.601544 0.935778 0.161083 O\n0.910594 0.212496 0.552938 O\n0.176028 0.287504 0.947062 O\n0.589406 0.447062 0.787504 O\n0.323972 0.052938 0.712496 O\n0.089406 0.787504 0.447062 O\n0.823972 0.712496 0.052938 O\n0.410594 0.552938 0.212496 O\n0.676028 0.947062 0.287504 O\n0.868779 0.296110 0.420070 O\n0.084958 0.203890 0.079930 O\n0.631221 0.579930 0.703890 O\n0.415042 0.920070 0.796110 O\n0.131221 0.703890 0.579930 O\n0.915042 0.796110 0.920070 O\n0.368779 0.420070 0.296110 O\n0.584958 0.079930 0.203890 O\n",
"nsites": 184,
"nelements": 4,
"elements": [
"Cs",
"Mo",
"As",
"O"
],
"chemical_system": "As-Cs-Mo-O",
"density": 4.0515043683472225,
"density_atomic": 0.04982069476166446,
"volume": 3693.244361208357,
"volume_molar": 12.08762902406142,
"formula_full": "Cs28 Mo32 As4 O120",
"formula_reduced": "Cs7Mo8AsO30",
"formula_anonymous": "AB7C8D30",
"energy": -1371.48708965,
"energy_per_atom": -7.453734182880434,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1186.58308965,
"band_gap": 2.9834,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 2e-07,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:42.641000Z",
"spacegroup": 73
}
]
}