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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,
"formation_energy_per_atom": null,
"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-1204473",
"created_at": "2022-09-04T14:43:21.877102Z",
"structure_string": "Li12 V20 H64 O88\n1.0\n0.000000 0.000000 -9.394305\n-0.000000 -10.502420 0.000000\n-17.855849 0.000000 0.000000\nLi V H O\n12 20 64 88\ndirect\n-0.000000 0.597002 0.766059 Li\n-0.000000 0.402998 0.233941 Li\n0.500000 0.902998 0.266059 Li\n0.500000 0.097002 0.733941 Li\n-0.000000 0.278900 0.696466 Li\n-0.000000 0.721100 0.303534 Li\n0.500000 0.221100 0.196466 Li\n0.500000 0.778900 0.803534 Li\n-0.000000 0.105289 0.564527 Li\n-0.000000 0.894711 0.435473 Li\n0.500000 0.394711 0.064527 Li\n0.500000 0.605289 0.935473 Li\n0.834005 0.161910 0.853392 V\n0.834005 0.838090 0.146608 V\n0.665995 0.338090 0.353392 V\n0.665995 0.661910 0.646608 V\n0.165995 0.838090 0.146608 V\n0.165995 0.161910 0.853392 V\n0.334005 0.661910 0.646608 V\n0.334005 0.338090 0.353392 V\n-0.000000 0.901684 0.858029 V\n-0.000000 0.098316 0.141971 V\n0.500000 0.598316 0.358029 V\n0.500000 0.401684 0.641971 V\n0.824236 0.000000 0.000000 V\n0.675764 0.500000 0.500000 V\n0.175764 0.000000 -0.000000 V\n0.324236 0.500000 0.500000 V\n-0.000000 0.736004 0.005025 V\n-0.000000 0.263996 0.994975 V\n0.500000 0.763996 0.505025 V\n0.500000 0.236004 0.494975 V\n0.840455 0.441748 0.846559 H\n0.840455 0.558252 0.153441 H\n0.659545 0.058252 0.346559 H\n0.659545 0.941748 0.653441 H\n0.159545 0.558252 0.153441 H\n0.159545 0.441748 0.846559 H\n0.340455 0.941748 0.653441 H\n0.340455 0.058252 0.346559 H\n0.763380 0.477696 0.770083 H\n0.763380 0.522304 0.229917 H\n0.736620 0.022304 0.270083 H\n0.736620 0.977696 0.729917 H\n0.236620 0.522304 0.229917 H\n0.236620 0.477696 0.770083 H\n0.263380 0.977696 0.729917 H\n0.263380 0.022304 0.270083 H\n0.917182 0.494704 0.637044 H\n0.917182 0.505296 0.362956 H\n0.582818 0.005296 0.137044 H\n0.582818 0.994704 0.862956 H\n0.082818 0.505296 0.362956 H\n0.082818 0.494704 0.637044 H\n0.417182 0.994704 0.862956 H\n0.417182 0.005296 0.137044 H\n0.783216 0.138334 0.654075 H\n0.783216 0.861666 0.345925 H\n0.716784 0.361666 0.154075 H\n0.716784 0.638334 0.845925 H\n0.216784 0.861666 0.345925 H\n0.216784 0.138334 0.654075 H\n0.283216 0.638334 0.845925 H\n0.283216 0.361666 0.154075 H\n0.776983 0.264183 0.607027 H\n0.776983 0.735817 0.392973 H\n0.723017 0.235817 0.107027 H\n0.723017 0.764183 0.892973 H\n0.223017 0.735817 0.392973 H\n0.223017 0.264183 0.607027 H\n0.276983 0.764183 0.892973 H\n0.276983 0.235817 0.107027 H\n0.917410 0.296807 0.464655 H\n0.917410 0.703193 0.535345 H\n0.582590 0.203193 0.964655 H\n0.582590 0.796807 0.035345 H\n0.082590 0.703193 0.535345 H\n0.082590 0.296807 0.464655 H\n0.417410 0.796807 0.035345 H\n0.417410 0.203193 0.964655 H\n-0.000000 0.942708 0.693570 H\n-0.000000 0.057292 0.306430 H\n0.500000 0.557292 0.193570 H\n0.500000 0.442708 0.806430 H\n-0.000000 0.875099 0.614600 H\n-0.000000 0.124901 0.385400 H\n0.500000 0.624901 0.114600 H\n0.500000 0.375099 0.885400 H\n0.772807 0.060079 0.474327 H\n0.772807 0.939921 0.525673 H\n0.727193 0.439921 0.974327 H\n0.727193 0.560079 0.025673 H\n0.227193 0.939921 0.525673 H\n0.227193 0.060079 0.474327 H\n0.272807 0.560079 0.025673 H\n0.272807 0.439921 0.974327 H\n-0.000000 0.212763 0.803875 O\n-0.000000 0.787237 0.196125 O\n0.500000 0.287237 0.303875 O\n0.500000 0.712763 0.696125 O\n0.855244 0.291643 0.926297 O\n0.855244 0.708357 0.073703 O\n0.644756 0.208357 0.426297 O\n0.644756 0.791643 0.573703 O\n0.144756 0.708357 0.073703 O\n0.144756 0.291643 0.926297 O\n0.355244 0.791643 0.573703 O\n0.355244 0.208357 0.426297 O\n0.704584 0.215548 0.802076 O\n0.704584 0.784452 0.197924 O\n0.795416 0.284452 0.302076 O\n0.795416 0.715548 0.697924 O\n0.295416 0.784452 0.197924 O\n0.295416 0.215548 0.802076 O\n0.204584 0.715548 0.697924 O\n0.204584 0.284452 0.302076 O\n0.854952 0.993311 0.815110 O\n0.854952 0.006689 0.184891 O\n0.645048 0.506689 0.315109 O\n0.645048 0.493311 0.684890 O\n0.145048 0.006689 0.184891 O\n0.145048 0.993311 0.815110 O\n0.354952 0.493311 0.684890 O\n0.354952 0.506689 0.315109 O\n-0.000000 0.067689 0.937075 O\n-0.000000 0.932311 0.062925 O\n0.500000 0.432311 0.437075 O\n0.500000 0.567689 0.562925 O\n-0.000000 0.767872 0.811641 O\n-0.000000 0.232128 0.188359 O\n0.500000 0.732128 0.311641 O\n0.500000 0.267872 0.688359 O\n0.865862 0.849390 0.943605 O\n0.865862 0.150610 0.056395 O\n0.634138 0.650610 0.443605 O\n0.634138 0.349390 0.556395 O\n0.134138 0.150610 0.056395 O\n0.134138 0.849390 0.943605 O\n0.365862 0.349390 0.556395 O\n0.365862 0.650610 0.443605 O\n0.713338 0.928217 0.066226 O\n0.713338 0.071783 0.933774 O\n0.786662 0.571783 0.566226 O\n0.786662 0.428217 0.433774 O\n0.286662 0.071783 0.933774 O\n0.286662 0.928217 0.066226 O\n0.213338 0.428217 0.433774 O\n0.213338 0.571783 0.566226 O\n-0.000000 0.610514 0.951979 O\n-0.000000 0.389486 0.048021 O\n0.500000 0.889486 0.451979 O\n0.500000 0.110514 0.548021 O\n0.828073 0.509763 0.809503 O\n0.828073 0.490237 0.190497 O\n0.671927 0.990237 0.309503 O\n0.671927 0.009763 0.690497 O\n0.171927 0.490237 0.190497 O\n0.171927 0.509763 0.809503 O\n0.328073 0.009763 0.690497 O\n0.328073 0.990237 0.309503 O\n-0.000000 0.470474 0.667932 O\n-0.000000 0.529526 0.332068 O\n0.500000 0.029526 0.167932 O\n0.500000 0.970474 0.832068 O\n0.844039 0.207585 0.633718 O\n0.844039 0.792415 0.366282 O\n0.655961 0.292415 0.133718 O\n0.655961 0.707585 0.866282 O\n0.155961 0.792415 0.366282 O\n0.155961 0.207585 0.633718 O\n0.344039 0.707585 0.866282 O\n0.344039 0.292415 0.133718 O\n-0.000000 0.240521 0.472323 O\n-0.000000 0.759479 0.527677 O\n0.500000 0.259479 0.972323 O\n0.500000 0.740521 0.027677 O\n-0.000000 0.958395 0.639743 O\n-0.000000 0.041605 0.360257 O\n0.500000 0.541605 0.139743 O\n0.500000 0.458395 0.860257 O\n0.836174 0.000000 0.500000 O\n0.663826 0.500000 0.000000 O\n0.163826 0.000000 0.500000 O\n0.336174 0.500000 -0.000000 O\n",
"nsites": 184,
"nelements": 4,
"elements": [
"Li",
"V",
"H",
"O"
],
"chemical_system": "H-Li-O-V",
"density": 2.426724644271436,
"density_atomic": 0.10444394808726756,
"volume": 1761.710499934949,
"volume_molar": 5.765906852705562,
"formula_full": "Li12 V20 H64 O88",
"formula_reduced": "Li3V5(H8O11)2",
"formula_anonymous": "A3B5C16D22",
"energy": -1185.52096338,
"energy_per_atom": -6.44304871402174,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -1091.06496338,
"band_gap": 2.4545,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0024464,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:12.397000Z",
"spacegroup": 58
},
{
"id": "mp-686484",
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{
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{
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{
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{
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0.705258 0.645205 Nb\n0.499843 0.294135 0.754061 Nb\n0.266303 0.673172 0.442096 Nb\n0.079597 0.801936 0.096830 Si\n0.151357 0.005615 0.168364 Si\n0.101216 0.221207 0.698109 Si\n0.842322 0.359321 0.835136 Si\n0.920403 0.198064 0.903170 Si\n0.905507 0.201972 0.994423 Si\n0.481720 0.193267 0.389364 Si\n0.080069 0.204242 0.788849 Si\n0.327989 0.622832 0.966513 Si\n0.246160 0.992595 0.433782 Si\n0.671665 0.793906 0.496158 Si\n0.898784 0.778793 0.301891 Si\n0.501132 0.782836 0.701427 Si\n0.313197 0.220042 0.595098 Si\n0.526685 0.600976 0.763170 Si\n0.919931 0.795758 0.211151 Si\n0.473315 0.399024 0.236830 Si\n0.931414 0.987328 0.367797 Si\n0.068586 0.012672 0.632203 Si\n0.474561 0.014281 0.230281 Si\n0.272757 0.778302 0.896521 Si\n0.750227 0.641332 0.566232 Si\n0.498868 0.217164 0.298573 Si\n0.919174 0.601470 0.365507 Si\n0.157678 0.640679 0.164864 Si\n0.848643 0.994385 0.831636 Si\n0.249773 0.358668 0.433768 Si\n0.080826 0.398530 0.634493 Si\n0.672011 0.377168 0.033487 Si\n0.753840 0.007405 0.566218 Si\n0.328335 0.206094 0.503842 Si\n0.525439 0.985719 0.769719 Si\n0.290771 0.771142 0.805398 Si\n0.518280 0.806733 0.610636 Si\n0.709229 0.228858 0.194602 Si\n0.658879 0.004258 0.035737 Si\n0.686803 0.779958 0.404902 Si\n0.094493 0.798028 0.005577 Si\n0.727243 0.221698 0.103479 Si\n0.341121 0.995742 0.964263 Si\n0.055468 0.321916 0.408612 O\n0.238418 0.849925 0.440092 O\n0.402651 0.180432 0.340370 O\n0.068078 0.360001 0.322252 O\n0.663585 0.094790 0.216724 O\n0.290655 0.760629 0.693821 O\n0.510713 0.626514 0.074706 O\n0.261156 0.090780 0.619616 O\n0.401006 0.678028 0.785573 O\n0.764492 0.816849 0.453427 O\n0.116546 0.627790 0.388615 O\n0.127262 0.265037 0.909941 O\n0.328785 0.660114 0.918088 O\n0.369570 0.798311 0.854134 O\n0.709345 0.239371 0.306179 O\n0.289912 0.241573 0.797020 O\n0.761582 0.150075 0.559908 O\n0.881476 0.059002 0.878817 O\n0.280775 0.379739 0.211755 O\n0.207204 0.322081 0.611582 O\n0.228094 0.299827 0.479182 O\n0.818476 0.455622 0.363944 O\n0.690239 0.766425 0.294241 O\n0.940124 0.650160 0.318743 O\n0.556807 0.657328 0.717487 O\n0.328261 0.649887 0.278540 O\n0.995590 0.936203 0.195582 O\n0.401866 0.101761 0.263929 O\n0.083232 0.712699 0.799522 O\n0.749628 0.524781 0.030250 O\n0.338364 0.506753 0.438966 O\n0.461567 0.736859 0.489961 O\n0.339924 0.130746 0.949576 O\n0.628147 0.092909 0.075061 O\n0.996498 0.103726 0.664966 O\n0.630430 0.201689 0.145866 O\n0.899453 0.374444 0.523206 O\n0.371853 0.907091 0.924939 O\n0.792796 0.677919 0.388418 O\n0.826510 0.169232 0.945705 O\n0.336415 0.905210 0.783276 O\n0.812672 0.308798 0.012722 O\n0.580417 0.543709 0.240951 O\n0.419583 0.456291 0.759049 O\n0.671739 0.350113 0.721460 O\n0.308169 0.768790 0.603288 O\n0.937377 0.985595 0.589154 O\n0.173490 0.830768 0.054295 O\n0.059876 0.349840 0.681257 O\n0.710088 0.758427 0.202980 O\n0.659805 0.016987 0.812219 O\n0.923336 0.114362 0.347545 O\n0.073532 0.493467 0.154117 O\n0.511853 0.112486 0.750220 O\n0.671215 0.339886 0.081912 O\n0.407732 0.054403 0.406694 O\n0.348013 0.671907 0.191667 O\n0.250372 0.475219 0.969750 O\n0.691831 0.231210 0.396712 O\n0.004410 0.063797 0.804418 O\n0.598994 0.321972 0.214427 O\n0.301964 0.356685 0.123397 O\n0.810446 0.284923 0.877777 O\n0.661636 0.493247 0.561034 O\n0.883454 0.372210 0.611385 O\n0.944532 0.678084 0.591388 O\n0.273529 0.066568 0.479516 O\n0.719225 0.620261 0.788245 O\n0.771906 0.700173 0.520818 O\n0.885021 0.751708 0.999649 O\n0.187328 0.691202 0.987278 O\n0.872738 0.734963 0.090059 O\n0.076664 0.885638 0.652455 O\n0.007372 0.693208 0.187847 O\n0.660076 0.869254 0.050424 O\n0.443193 0.342672 0.282513 O\n0.002848 0.196103 0.740113 O\n0.926468 0.506533 0.845883 O\n0.597349 0.819568 0.659630 O\n0.997152 0.803897 0.259887 O\n0.340195 0.983013 0.187781 O\n0.916768 0.287301 0.200478 O\n0.118524 0.940998 0.121183 O\n0.521822 0.273845 0.600713 O\n0.726471 0.933432 0.520484 O\n0.528059 0.672145 0.987926 O\n0.489287 0.373486 0.925294 O\n0.847410 0.851010 0.832216 O\n0.189554 0.715077 0.122223 O\n0.598134 0.898239 0.736071 O\n0.003502 0.896274 0.335034 O\n0.605460 0.703396 0.587958 O\n0.152590 0.148990 0.167784 O\n0.471941 0.327855 0.012074 O\n0.061144 0.752503 0.889045 O\n0.235508 0.183151 0.546573 O\n0.062623 0.014405 0.410846 O\n0.488147 0.887514 0.249780 O\n0.698036 0.643315 0.876603 O\n0.309761 0.233575 0.705759 O\n0.394540 0.296604 0.412042 O\n0.592268 0.945597 0.593306 O\n0.844670 0.072297 0.017906 O\n0.100547 0.625556 0.476794 O\n0.155330 0.927703 0.982094 O\n0.738844 0.909220 0.380384 O\n0.500000 0.000000 0.000000 O\n0.651987 0.328093 0.808333 O\n0.538433 0.263141 0.510039 O\n0.992628 0.306792 0.812153 O\n0.931922 0.639999 0.677748 O\n0.114979 0.248292 0.000351 O\n0.181524 0.544378 0.636056 O\n0.478178 0.726155 0.399287 O\n0.938856 0.247497 0.110955 O\n",
"nsites": 185,
"nelements": 4,
"elements": [
"K",
"Nb",
"Si",
"O"
],
"chemical_system": "K-Nb-O-Si",
"density": 2.8180204947655336,
"density_atomic": 0.06716494891971346,
"volume": 2754.412874208276,
"volume_molar": 8.966195697101845,
"formula_full": "K20 Nb10 Si40 O115",
"formula_reduced": "K4Nb2Si8O23",
"formula_anonymous": "A2B4C8D23",
"energy": -1481.2491482400003,
"energy_per_atom": -8.00675215264865,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -1402.24414824,
"band_gap": 3.7358,
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"total_magnetization": 0.0001403,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:13.131000Z",
"spacegroup": 2
},
{
"id": "mp-680143",
"created_at": "2022-09-04T14:39:33.182020Z",
"structure_string": "Ge18 Pb66 O102\n1.0\n7.457529 0.009228 -0.671732\n-2.736536 20.060858 -0.836253\n-0.000921 -0.007659 22.618643\nGe Pb O\n18 66 102\ndirect\n0.112658 0.222169 0.576698 Ge\n0.114716 0.028709 0.854468 Ge\n0.165259 0.445648 0.423595 Ge\n0.885284 0.971291 0.145532 Ge\n0.517902 0.110182 0.417205 Ge\n0.080035 0.506540 0.845343 Ge\n0.782212 0.359907 0.850403 Ge\n0.834741 0.554352 0.576405 Ge\n0.408212 0.175772 0.853692 Ge\n0.919965 0.493460 0.154657 Ge\n0.217788 0.640093 0.149597 Ge\n0.761378 0.840874 0.855415 Ge\n0.549440 0.305020 0.149937 Ge\n0.591788 0.824228 0.146308 Ge\n0.482098 0.889818 0.582795 Ge\n0.450560 0.694980 0.850063 Ge\n0.887342 0.777831 0.423302 Ge\n0.238622 0.159126 0.144585 Ge\n0.088535 0.416235 0.995097 Pb\n0.307458 0.460555 0.722032 Pb\n0.918953 0.884608 0.294297 Pb\n0.111771 0.710189 0.298741 Pb\n0.252221 0.749073 0.008049 Pb\n0.660014 0.622248 0.720133 Pb\n0.947562 0.611250 0.420752 Pb\n0.319767 0.274407 0.413437 Pb\n0.680233 0.725593 0.586563 Pb\n0.408317 0.883175 0.281159 Pb\n0.588480 0.519287 0.862940 Pb\n0.293781 0.953659 0.726848 Pb\n0.287622 0.351566 0.863859 Pb\n0.629891 0.015425 0.863416 Pb\n0.712378 0.648434 0.136141 Pb\n0.986561 0.787798 0.721539 Pb\n0.013439 0.212202 0.278461 Pb\n0.832435 0.370620 0.301247 Pb\n0.920942 0.196384 0.862060 Pb\n0.512652 0.377685 0.572100 Pb\n0.434987 0.286158 0.718124 Pb\n0.692542 0.539445 0.277968 Pb\n0.339986 0.377752 0.279867 Pb\n0.585364 0.417846 0.007637 Pb\n0.706219 0.046341 0.273152 Pb\n0.370109 0.984575 0.136584 Pb\n0.411520 0.480713 0.137060 Pb\n0.913650 0.086902 0.006635 Pb\n0.565013 0.713842 0.281876 Pb\n0.166339 0.725478 0.557667 Pb\n0.081047 0.115392 0.705703 Pb\n0.221585 0.954814 0.441805 Pb\n0.643537 0.456173 0.424530 Pb\n0.167565 0.629380 0.698753 Pb\n0.789143 0.454694 0.703859 Pb\n0.747843 0.149822 0.134652 Pb\n0.052438 0.388750 0.579248 Pb\n0.987007 0.877344 0.578503 Pb\n0.717033 0.953353 0.414685 Pb\n0.414636 0.582154 0.992363 Pb\n0.210857 0.545306 0.296141 Pb\n0.356463 0.543827 0.575470 Pb\n0.252157 0.850178 0.865348 Pb\n0.754887 0.748495 0.997484 Pb\n0.051050 0.323546 0.136935 Pb\n0.591683 0.116825 0.718841 Pb\n0.487348 0.622315 0.427900 Pb\n0.086350 0.913098 0.993365 Pb\n0.888229 0.289811 0.701259 Pb\n0.410730 0.081477 0.997755 Pb\n0.522625 0.213399 0.288328 Pb\n0.199145 0.048085 0.286017 Pb\n0.477375 0.786601 0.711672 Pb\n0.833661 0.274522 0.442333 Pb\n0.948950 0.676454 0.863065 Pb\n0.800855 0.951915 0.713983 Pb\n0.282967 0.046647 0.585315 Pb\n0.589270 0.918523 0.002245 Pb\n0.079058 0.803616 0.137940 Pb\n0.012993 0.122656 0.421497 Pb\n0.584566 0.202631 0.574725 Pb\n0.245113 0.251505 0.002516 Pb\n0.778415 0.045186 0.558195 Pb\n0.747779 0.250927 0.991951 Pb\n0.911465 0.583765 0.004903 Pb\n0.415434 0.797369 0.425275 Pb\n0.299163 0.688152 0.216015 O\n0.239042 0.302249 0.601012 O\n0.362355 0.477242 0.038786 O\n0.968689 0.591312 0.315706 O\n0.920299 0.431105 0.823931 O\n0.392081 0.783659 0.321190 O\n0.623947 0.179360 0.893236 O\n0.277666 0.234057 0.883469 O\n0.313398 0.058379 0.689767 O\n0.590780 0.773418 0.869179 O\n0.976907 0.105230 0.310659 O\n0.267569 0.483845 0.890215 O\n0.879925 0.791826 0.499756 O\n0.315409 0.854512 0.963144 O\n0.423626 0.903403 0.395606 O\n0.641830 0.060340 0.372950 O\n0.926910 0.433323 0.402129 O\n0.385751 0.565638 0.682105 O\n0.197951 0.962740 0.891641 O\n0.969118 0.193333 0.960976 O\n0.552394 0.633748 0.888647 O\n0.031311 0.408688 0.684294 O\n0.637645 0.522758 0.961214 O\n0.358170 0.939660 0.627050 O\n0.706224 0.730767 0.691394 O\n0.030882 0.806667 0.039024 O\n0.604741 0.390310 0.885889 O\n0.043889 0.437428 0.117649 O\n0.397389 0.056270 0.464205 O\n0.308074 0.357991 0.962110 O\n0.802049 0.037260 0.108359 O\n0.040021 0.178368 0.103468 O\n0.981235 0.773484 0.616415 O\n0.576374 0.096597 0.604394 O\n0.741167 0.475507 0.601149 O\n0.108360 0.769466 0.400289 O\n0.018765 0.226516 0.383585 O\n0.376053 0.820640 0.106764 O\n0.594801 0.821984 0.224728 O\n0.930349 0.061805 0.883482 O\n0.073090 0.566677 0.597871 O\n0.433546 0.683129 0.771032 O\n0.334548 0.707129 0.641563 O\n0.639558 0.849139 0.627769 O\n0.956111 0.562572 0.882351 O\n0.690135 0.907798 0.130795 O\n0.139176 0.532628 0.775143 O\n0.654469 0.351757 0.663274 O\n0.602611 0.943730 0.535795 O\n0.409220 0.226582 0.130821 O\n0.667214 0.908794 0.886652 O\n0.345531 0.648243 0.336726 O\n0.614249 0.434362 0.317895 O\n0.079701 0.568895 0.176069 O\n0.747373 0.617758 0.619129 O\n0.924153 0.315032 0.895789 O\n0.023093 0.894770 0.689341 O\n0.917794 0.026735 0.646511 O\n0.405199 0.178016 0.775272 O\n0.311782 0.831545 0.540847 O\n0.228121 0.442020 0.500169 O\n0.360442 0.150861 0.372231 O\n0.309865 0.092202 0.869205 O\n0.891640 0.230534 0.599711 O\n0.063165 0.011857 0.776126 O\n0.750572 0.285116 0.121785 O\n0.252627 0.382242 0.380871 O\n0.700837 0.311848 0.783985 O\n0.120075 0.208174 0.500244 O\n0.370626 0.974871 0.038909 O\n0.760958 0.697751 0.398988 O\n0.038517 0.314235 0.039006 O\n0.771879 0.557980 0.499831 O\n0.332851 0.442373 0.617353 O\n0.395259 0.609690 0.114111 O\n0.959979 0.821632 0.896532 O\n0.684591 0.145488 0.036856 O\n0.075847 0.684968 0.104211 O\n0.332786 0.091206 0.113348 O\n0.722334 0.765943 0.116531 O\n0.211528 0.153643 0.220937 O\n0.686602 0.941621 0.310233 O\n0.936835 0.988143 0.223874 O\n0.961483 0.685765 0.960994 O\n0.788472 0.846357 0.779063 O\n0.205787 0.159376 0.618419 O\n0.607919 0.216341 0.678810 O\n0.732431 0.516155 0.109785 O\n0.688218 0.168455 0.459153 O\n0.069651 0.938195 0.116518 O\n0.082206 0.973265 0.353489 O\n0.293776 0.269233 0.308606 O\n0.665452 0.292871 0.358437 O\n0.794213 0.840624 0.381581 O\n0.667149 0.557627 0.382647 O\n0.566454 0.316871 0.228968 O\n0.629374 0.025129 0.961091 O\n0.860824 0.467372 0.224857 O\n0.447606 0.366252 0.111353 O\n0.258833 0.524493 0.398851 O\n0.249428 0.714884 0.878215 O\n0.691926 0.642009 0.037890 O\n",
"nsites": 186,
"nelements": 3,
"elements": [
"Ge",
"Pb",
"O"
],
"chemical_system": "Ge-O-Pb",
"density": 8.152029640875607,
"density_atomic": 0.05495891747645135,
"volume": 3384.3461359968887,
"volume_molar": 10.957531619105037,
"formula_full": "Ge18 Pb66 O102",
"formula_reduced": "Ge3Pb11O17",
"formula_anonymous": "A3B11C17",
"energy": -1146.38460823,
"energy_per_atom": -6.163358108763441,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -1076.31060823,
"band_gap": 2.1855999999999995,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:34:30.455000Z",
"spacegroup": 2
},
{
"id": "mp-1202578",
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{
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}
]
}