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{
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{
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{
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O\n0.351243 0.596952 0.829525 O\n0.356255 0.343985 0.094722 O\n0.358384 0.343513 0.425432 O\n0.388962 0.361568 0.753721 O\n0.405543 0.640886 0.004605 O\n0.403098 0.633370 0.334953 O\n0.403048 0.648757 0.670475 O\n0.361568 0.388962 0.246279 O\n0.343513 0.358384 0.574568 O\n0.343985 0.356255 0.905278 O\n0.397445 0.102956 0.346487 O\n0.387237 0.106060 0.676995 O\n0.356300 0.118725 0.003459 O\n0.381275 0.856300 0.253459 O\n0.393940 0.887237 0.926995 O\n0.397044 0.897445 0.596487 O\n0.384382 0.132527 0.496266 O\n0.385409 0.138583 0.170768 O\n0.385679 0.139037 0.825902 O\n0.614321 0.860963 0.325902 O\n0.614591 0.861417 0.670768 O\n0.615618 0.867473 0.996266 O\n0.602956 0.102555 0.096487 O\n0.606060 0.112763 0.426995 O\n0.618725 0.143700 0.753459 O\n0.643700 0.881275 0.503459 O\n0.612763 0.893940 0.176995 O\n0.602555 0.897044 0.846487 O\n0.656487 0.641616 0.074568 O\n0.656015 0.643745 0.405278 O\n0.638432 0.611038 0.746279 O\n0.596952 0.351243 0.170475 O\n0.594457 0.359114 0.504605 O\n0.596902 0.366630 0.834953 O\n0.611038 0.638432 0.253721 O\n0.643745 0.656015 0.594722 O\n0.641616 0.656487 0.925432 O\n0.648757 0.403048 0.329525 O\n0.633370 0.403098 0.665047 O\n0.640886 0.405543 0.995395 O\n0.632527 0.115618 0.246266 O\n0.639037 0.114321 0.575902 O\n0.638583 0.114591 0.920768 O\n0.861417 0.614591 0.329232 O\n0.860963 0.614321 0.674098 O\n0.867473 0.615618 0.003734 O\n0.859114 0.905543 0.254605 O\n0.866630 0.903098 0.584953 O\n0.851243 0.903048 0.920475 O\n0.856255 0.156015 0.655278 O\n0.858384 0.156487 0.324568 O\n0.888962 0.138432 0.996279 O\n0.903048 0.851243 0.079525 O\n0.903098 0.866630 0.415047 O\n0.905543 0.859114 0.745395 O\n0.843513 0.141616 0.175432 O\n0.861568 0.111038 0.503721 O\n0.843985 0.143745 0.844722 O\n0.887237 0.393940 0.073005 O\n0.897445 0.397044 0.403513 O\n0.856300 0.381275 0.746541 O\n0.881275 0.643700 0.496541 O\n0.897044 0.602555 0.153513 O\n0.893940 0.612763 0.823005 O\n0.884382 0.367473 0.253734 O\n0.885409 0.361417 0.579232 O\n0.885679 0.360963 0.924098 O\n",
"nsites": 160,
"nelements": 2,
"elements": [
"Mn",
"O"
],
"chemical_system": "Mn-O",
"density": 4.442862197149812,
"density_atomic": 0.08473685467648083,
"volume": 1888.1984776384302,
"volume_molar": 7.106873134472712,
"formula_full": "Mn64 O96",
"formula_reduced": "Mn2O3",
"formula_anonymous": "A2B3",
"energy": -1370.9841826799998,
"energy_per_atom": -8.56865114175,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1198.28018268,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 255.9967776,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:04.790000Z",
"spacegroup": 92
},
{
"id": "mp-1204347",
"created_at": "2022-09-04T14:42:17.373772Z",
"structure_string": "Cs28 Mo32 As4 O120\n1.0\n-12.474704 0.000000 -0.000000\n-6.237353 -11.796049 12.549061\n-6.237353 11.796049 12.549061\nCs Mo As O\n28 32 4 120\ndirect\n0.124329 0.125671 0.625671 Cs\n0.375671 0.374329 0.874329 Cs\n0.875671 0.874329 0.374329 Cs\n0.624329 0.625671 0.125671 Cs\n0.750000 0.495852 0.504148 Cs\n0.250000 0.004148 0.995852 Cs\n0.250000 0.504148 0.495852 Cs\n0.750000 0.995852 0.004148 Cs\n0.750000 0.259471 0.740529 Cs\n0.250000 0.240529 0.759471 Cs\n0.250000 0.740529 0.259471 Cs\n0.750000 0.759471 0.240529 Cs\n0.007767 0.250000 0.250000 Cs\n0.492233 0.750000 0.750000 Cs\n0.992233 0.750000 0.750000 Cs\n0.507767 0.250000 0.250000 Cs\n-0.000000 0.000000 0.500000 Cs\n-0.000000 0.500000 0.000000 Cs\n0.500000 0.500000 0.000000 Cs\n0.500000 0.000000 0.500000 Cs\n0.128910 0.336718 0.414689 Cs\n0.380316 0.163282 0.085311 Cs\n0.371090 0.585311 0.663282 Cs\n0.119684 0.914689 0.836718 Cs\n0.871090 0.663282 0.585311 Cs\n0.619684 0.836718 0.914689 Cs\n0.628910 0.414689 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,
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"formation_energy": null,
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"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
},
{
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{
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},
{
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]
}