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{
"id": "mp-1195438",
"created_at": "2022-09-04T14:39:16.608061Z",
"structure_string": "Al8 B56 Pd120\n1.0\n-8.316060 -8.316060 8.316060\n-8.316060 8.316060 -8.316060\n8.316060 -8.316060 -8.316060\nAl B Pd\n8 56 120\ndirect\n0.000000 0.500000 -0.000000 Al\n0.500000 0.000000 -0.000000 Al\n0.000000 0.000000 0.500000 Al\n0.500000 0.500000 0.500000 Al\n0.000000 0.500000 0.500000 Al\n0.500000 0.000000 0.500000 Al\n0.500000 0.500000 0.000000 Al\n0.000000 0.000000 0.000000 Al\n0.000000 0.500000 0.750000 B\n0.500000 0.750000 0.000000 B\n0.750000 0.000000 0.500000 B\n0.750000 0.750000 0.750000 B\n0.000000 0.500000 0.250000 B\n0.500000 0.250000 -0.000000 B\n0.250000 0.000000 0.500000 B\n0.250000 0.250000 0.250000 B\n0.250000 0.487018 0.737018 B\n0.750000 0.012982 0.762982 B\n0.737018 0.250000 0.487018 B\n0.762982 0.750000 0.012982 B\n0.487018 0.737018 0.250000 B\n0.012982 0.762982 0.750000 B\n0.750000 0.512982 0.262982 B\n0.250000 0.987018 0.237018 B\n0.262982 0.750000 0.512982 B\n0.237018 0.250000 0.987018 B\n0.512982 0.262982 0.750000 B\n0.987018 0.237018 0.250000 B\n0.987018 0.750000 0.237018 B\n0.512982 0.250000 0.262982 B\n0.750000 0.237018 0.987018 B\n0.250000 0.262982 0.512982 B\n0.237018 0.987018 0.750000 B\n0.262982 0.512982 0.250000 B\n0.012982 0.250000 0.762982 B\n0.487018 0.750000 0.737018 B\n0.250000 0.762982 0.012982 B\n0.750000 0.737018 0.487018 B\n0.762982 0.012982 0.250000 B\n0.737018 0.487018 0.750000 B\n0.012022 0.006011 0.256011 B\n0.487978 0.243989 0.493989 B\n0.750000 0.493989 0.006011 B\n0.750000 0.256011 0.243989 B\n0.256011 0.012022 0.006011 B\n0.493989 0.487978 0.243989 B\n0.006011 0.750000 0.493989 B\n0.243989 0.750000 0.256011 B\n0.006011 0.256011 0.012022 B\n0.243989 0.493989 0.487978 B\n0.493989 0.006011 0.750000 B\n0.256011 0.243989 0.750000 B\n0.987978 0.993989 0.743989 B\n0.512022 0.756011 0.506011 B\n0.250000 0.506011 0.993989 B\n0.250000 0.743989 0.756011 B\n0.743989 0.987978 0.993989 B\n0.506011 0.512022 0.756011 B\n0.993989 0.250000 0.506011 B\n0.756011 0.250000 0.743989 B\n0.993989 0.743989 0.987978 B\n0.756011 0.506011 0.512022 B\n0.506011 0.993989 0.250000 B\n0.743989 0.756011 0.250000 B\n0.761201 0.380601 0.630601 Pd\n0.738799 0.869399 0.119399 Pd\n0.750000 0.119399 0.380601 Pd\n0.750000 0.630601 0.869399 Pd\n0.630601 0.761201 0.380601 Pd\n0.119399 0.738799 0.869399 Pd\n0.380601 0.750000 0.119399 Pd\n0.869399 0.750000 0.630601 Pd\n0.380601 0.630601 0.761201 Pd\n0.869399 0.119399 0.738799 Pd\n0.119399 0.380601 0.750000 Pd\n0.630601 0.869399 0.750000 Pd\n0.238799 0.619399 0.369399 Pd\n0.261201 0.130601 0.880601 Pd\n0.250000 0.880601 0.619399 Pd\n0.250000 0.369399 0.130601 Pd\n0.369399 0.238799 0.619399 Pd\n0.880601 0.261201 0.130601 Pd\n0.619399 0.250000 0.880601 Pd\n0.130601 0.250000 0.369399 Pd\n0.619399 0.369399 0.238799 Pd\n0.130601 0.880601 0.261201 Pd\n0.880601 0.619399 0.250000 Pd\n0.369399 0.130601 0.250000 Pd\n0.930221 0.576505 0.852173 Pd\n0.569779 0.921951 0.146283 Pd\n0.775668 0.923495 0.353717 Pd\n0.724332 0.578049 0.647827 Pd\n0.852173 0.930221 0.576505 Pd\n0.146283 0.569779 0.921951 Pd\n0.353717 0.775668 0.923495 Pd\n0.647827 0.724332 0.578049 Pd\n0.576505 0.852173 0.930221 Pd\n0.921951 0.146283 0.569779 Pd\n0.923495 0.353717 0.775668 Pd\n0.578049 0.647827 0.724332 Pd\n0.069779 0.423495 0.147827 Pd\n0.430221 0.078049 0.853717 Pd\n0.224332 0.076505 0.646283 Pd\n0.275668 0.421951 0.352173 Pd\n0.147827 0.069779 0.423495 Pd\n0.853717 0.430221 0.078049 Pd\n0.646283 0.224332 0.076505 Pd\n0.352173 0.275668 0.421951 Pd\n0.423495 0.147827 0.069779 Pd\n0.078049 0.853717 0.430221 Pd\n0.076505 0.646283 0.224332 Pd\n0.421951 0.352173 0.275668 Pd\n0.076505 0.430221 0.352173 Pd\n0.421951 0.069779 0.646283 Pd\n0.423495 0.275668 0.853717 Pd\n0.078049 0.224332 0.147827 Pd\n0.430221 0.352173 0.076505 Pd\n0.069779 0.646283 0.421951 Pd\n0.275668 0.853717 0.423495 Pd\n0.224332 0.147827 0.078049 Pd\n0.352173 0.076505 0.430221 Pd\n0.646283 0.421951 0.069779 Pd\n0.853717 0.423495 0.275668 Pd\n0.147827 0.078049 0.224332 Pd\n0.923495 0.569779 0.647827 Pd\n0.578049 0.930221 0.353717 Pd\n0.576505 0.724332 0.146283 Pd\n0.921951 0.775668 0.852173 Pd\n0.569779 0.647827 0.923495 Pd\n0.930221 0.353717 0.578049 Pd\n0.724332 0.146283 0.576505 Pd\n0.775668 0.852173 0.921951 Pd\n0.647827 0.923495 0.569779 Pd\n0.353717 0.578049 0.930221 Pd\n0.146283 0.576505 0.724332 Pd\n0.852173 0.921951 0.775668 Pd\n0.092845 0.730612 0.647424 Pd\n0.407155 0.554579 0.137767 Pd\n0.416812 0.769388 0.362233 Pd\n0.083188 0.945421 0.852576 Pd\n0.647424 0.092845 0.730612 Pd\n0.137767 0.407155 0.554579 Pd\n0.362233 0.416812 0.769388 Pd\n0.852576 0.083188 0.945421 Pd\n0.730612 0.647424 0.092845 Pd\n0.554579 0.137767 0.407155 Pd\n0.769388 0.362233 0.416812 Pd\n0.945421 0.852576 0.083188 Pd\n0.907155 0.269388 0.352576 Pd\n0.592845 0.445421 0.862233 Pd\n0.583188 0.230612 0.637767 Pd\n0.916812 0.054579 0.147424 Pd\n0.352576 0.907155 0.269388 Pd\n0.862233 0.592845 0.445421 Pd\n0.637767 0.583188 0.230612 Pd\n0.147424 0.916812 0.054579 Pd\n0.269388 0.352576 0.907155 Pd\n0.445421 0.862233 0.592845 Pd\n0.230612 0.637767 0.583188 Pd\n0.054579 0.147424 0.916812 Pd\n0.230612 0.592845 0.147424 Pd\n0.054579 0.907155 0.637767 Pd\n0.269388 0.916812 0.862233 Pd\n0.445421 0.583188 0.352576 Pd\n0.592845 0.147424 0.230612 Pd\n0.907155 0.637767 0.054579 Pd\n0.916812 0.862233 0.269388 Pd\n0.583188 0.352576 0.445421 Pd\n0.147424 0.230612 0.592845 Pd\n0.637767 0.054579 0.907155 Pd\n0.862233 0.269388 0.916812 Pd\n0.352576 0.445421 0.583188 Pd\n0.769388 0.407155 0.852576 Pd\n0.945421 0.092845 0.362233 Pd\n0.730612 0.083188 0.137767 Pd\n0.554579 0.416812 0.647424 Pd\n0.407155 0.852576 0.769388 Pd\n0.092845 0.362233 0.945421 Pd\n0.083188 0.137767 0.730612 Pd\n0.416812 0.647424 0.554579 Pd\n0.852576 0.769388 0.407155 Pd\n0.362233 0.945421 0.092845 Pd\n0.137767 0.730612 0.083188 Pd\n0.647424 0.554579 0.416812 Pd\n",
"nsites": 184,
"nelements": 3,
"elements": [
"Al",
"B",
"Pd"
],
"chemical_system": "Al-B-Pd",
"density": 9.810904117330725,
"density_atomic": 0.07998434440138012,
"volume": 2300.4501865595726,
"volume_molar": 7.529149366755438,
"formula_full": "Al8 B56 Pd120",
"formula_reduced": "AlB7Pd15",
"formula_anonymous": "AB7C15",
"energy": -1072.58282634,
"energy_per_atom": -5.829254490978261,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -1072.58282634,
"band_gap": 0.0083999999999999,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0491241,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:29.869000Z",
"spacegroup": 230
},
{
"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 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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",
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"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,
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"energy_uncorrected": -1186.58308965,
"band_gap": 2.9834,
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"is_magnetic": false,
"total_magnetization": 2e-07,
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"updated_at": "2021-11-28T01:35:42.641000Z",
"spacegroup": 73
},
{
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C\n0.915920 0.631016 0.723796 C\n0.263736 0.187035 0.689914 C\n0.896088 0.240980 0.592013 C\n0.092420 0.289627 0.784837 C\n0.592420 0.210373 0.715163 C\n0.558601 0.809187 0.524280 C\n0.144516 0.569670 0.561407 C\n0.736264 0.812965 0.310086 C\n0.355484 0.069670 0.061407 C\n0.747207 0.827874 0.718217 C\n0.415920 0.868984 0.776204 C\n0.644516 0.930330 0.938593 C\n0.137565 0.212627 0.439765 C\n0.276296 0.814813 0.511706 C\n0.862435 0.787373 0.560235 C\n0.941399 0.309187 0.024280 C\n0.223704 0.314813 0.011706 C\n0.084080 0.368984 0.276204 C\n0.407580 0.789627 0.284837 C\n0.362435 0.712627 0.939765 C\n0.588656 0.498449 0.807211 C\n0.061231 0.004444 0.093264 Cl\n0.938769 0.995556 0.906736 Cl\n0.438769 0.504444 0.593264 Cl\n0.561231 0.495556 0.406736 Cl\n",
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"formula_full": "Ga4 Si16 H120 C40 Cl4",
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{
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}