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{
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{
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"structure_string": "Sb16 Te16 O72\n1.0\n4.961848 0.000000 0.000000\n0.000000 14.804022 0.000000\n0.000000 7.388503 21.225983\nSb Te O\n16 16 72\ndirect\n0.305452 0.488950 0.347244 Sb\n0.283959 0.165899 0.844007 Sb\n0.216041 0.665899 0.844007 Sb\n0.694548 0.511050 0.652756 Sb\n0.194548 0.988950 0.347244 Sb\n0.805452 0.011050 0.652756 Sb\n0.716041 0.834101 0.155993 Sb\n0.698765 0.832002 0.447651 Sb\n0.198765 0.667998 0.552349 Sb\n0.785227 0.219758 0.945894 Sb\n0.783959 0.334101 0.155993 Sb\n0.285227 0.280242 0.054106 Sb\n0.714773 0.719758 0.945894 Sb\n0.301235 0.167998 0.552349 Sb\n0.214773 0.780242 0.054106 Sb\n0.801235 0.332002 0.447651 Sb\n0.162250 0.553499 0.060546 Te\n0.335260 0.312128 0.274908 Te\n0.835260 0.187872 0.725092 Te\n0.664740 0.687872 0.725092 Te\n0.837750 0.446501 0.939454 Te\n0.662250 0.946501 0.939454 Te\n0.151483 0.888524 0.557105 Te\n0.348517 0.388524 0.557105 Te\n0.848517 0.111476 0.442895 Te\n0.651483 0.611476 0.442895 Te\n0.337750 0.053499 0.060546 Te\n0.157830 0.420641 0.765486 Te\n0.342170 0.920641 0.765486 Te\n0.164740 0.812128 0.274908 Te\n0.842170 0.579359 0.234514 Te\n0.657830 0.079359 0.234514 Te\n0.623058 0.418406 0.491565 O\n0.653947 0.083912 0.707269 O\n0.019545 0.072096 0.263332 O\n0.932001 0.465645 0.123069 O\n0.501722 0.637341 0.909417 O\n0.044780 0.756893 0.595371 O\n0.914795 0.714807 0.208460 O\n0.002837 0.743905 0.882167 O\n0.517893 0.229175 0.473529 O\n0.497163 0.243905 0.882167 O\n0.086585 0.090581 0.381869 O\n0.514027 0.073898 0.314700 O\n0.455220 0.256893 0.595371 O\n0.480455 0.572096 0.263332 O\n0.567999 0.965645 0.123069 O\n0.616739 0.090887 0.997201 O\n0.529354 0.208219 0.767565 O\n0.970646 0.708219 0.767565 O\n0.913415 0.909419 0.618131 O\n0.997163 0.256095 0.117833 O\n0.346053 0.916088 0.292731 O\n0.985973 0.573898 0.314700 O\n0.430909 0.146258 0.101126 O\n0.109646 0.101084 0.633141 O\n0.398835 0.925224 0.425452 O\n0.502837 0.756095 0.117833 O\n0.609646 0.398916 0.366859 O\n0.898835 0.574776 0.574548 O\n0.017893 0.270825 0.526471 O\n0.383261 0.909113 0.002799 O\n0.998278 0.137341 0.909417 O\n0.586585 0.409419 0.618131 O\n0.413415 0.590581 0.381869 O\n0.116739 0.409113 0.002799 O\n0.588001 0.299974 0.990253 O\n0.067999 0.534355 0.876931 O\n0.414795 0.785193 0.791540 O\n0.123058 0.081594 0.508435 O\n0.890354 0.898916 0.366859 O\n0.544780 0.743107 0.404629 O\n0.153947 0.416088 0.292731 O\n0.088001 0.200026 0.009747 O\n0.470646 0.791781 0.232435 O\n0.485973 0.926102 0.685300 O\n0.069091 0.646258 0.101126 O\n0.883261 0.590887 0.997201 O\n0.543560 0.395824 0.206611 O\n0.043560 0.104176 0.793389 O\n0.569091 0.853742 0.898874 O\n0.432001 0.034355 0.876931 O\n0.980455 0.927904 0.736668 O\n0.601165 0.074776 0.574548 O\n0.956440 0.895824 0.206611 O\n0.911999 0.799974 0.990253 O\n0.411999 0.700026 0.009747 O\n0.519545 0.427904 0.736668 O\n0.101165 0.425224 0.425452 O\n0.376942 0.581594 0.508435 O\n0.001722 0.862659 0.090583 O\n0.390354 0.601084 0.633141 O\n0.014027 0.426102 0.685300 O\n0.876942 0.918406 0.491565 O\n0.930909 0.353742 0.898874 O\n0.846053 0.583912 0.707269 O\n0.482107 0.770825 0.526471 O\n0.029354 0.291781 0.232435 O\n0.456440 0.604176 0.793389 O\n0.498278 0.362659 0.090583 O\n0.585205 0.214807 0.208460 O\n0.085205 0.285193 0.791540 O\n0.982107 0.729175 0.473529 O\n0.955220 0.243107 0.404629 O\n",
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{
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"created_at": "2022-09-04T14:41:03.434951Z",
"structure_string": "Cs4 Se2\n1.0\n3.035368 -5.257412 0.000000\n3.035368 5.257412 0.000000\n0.000000 0.000000 8.214411\nCs Se\n4 2\ndirect\n0.000000 0.000000 0.500000 Cs\n0.000000 0.000000 0.000000 Cs\n0.333333 0.666667 0.750000 Cs\n0.666667 0.333333 0.250000 Cs\n0.333333 0.666667 0.250000 Se\n0.666667 0.333333 0.750000 Se\n",
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{
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{
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"spacegroup": 216
},
{
"id": "mp-10996",
"created_at": "2022-09-04T14:41:09.387969Z",
"structure_string": "Yb1 Mg2 Sb2\n1.0\n2.341702 -4.055948 0.000000\n2.341702 4.055948 0.000000\n0.000000 0.000000 7.549041\nYb Mg Sb\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Yb\n0.333333 0.666667 0.368300 Mg\n0.666667 0.333333 0.631700 Mg\n0.333333 0.666667 0.758212 Sb\n0.666667 0.333333 0.241788 Sb\n",
"nsites": 5,
"nelements": 3,
"elements": [
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"Mg",
"Sb"
],
"chemical_system": "Mg-Sb-Yb",
"density": 5.38660352092442,
"density_atomic": 0.034867773752099936,
"volume": 143.39888848506916,
"volume_molar": 17.271365825692595,
"formula_full": "Yb1 Mg2 Sb2",
"formula_reduced": "Yb(MgSb)2",
"formula_anonymous": "AB2C2",
"energy": -16.9385245,
"energy_per_atom": -3.3877049,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
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"updated_at": "2021-11-28T01:35:13.123000Z",
"spacegroup": 164
},
{
"id": "mp-27793",
"created_at": "2022-09-04T14:45:23.704339Z",
"structure_string": "Nb8 Se4\n1.0\n1.726858 7.055728 0.000000\n-1.726858 7.055728 0.000000\n0.000000 0.371241 9.358618\nNb Se\n8 4\ndirect\n0.587321 0.587321 0.352865 Nb\n0.412679 0.412679 0.647135 Nb\n0.783518 0.783518 0.125115 Nb\n0.256729 0.256729 0.376807 Nb\n0.084363 0.084363 0.600737 Nb\n0.216482 0.216482 0.874885 Nb\n0.915637 0.915637 0.399263 Nb\n0.743271 0.743271 0.623193 Nb\n0.140270 0.140270 0.137901 Se\n0.574530 0.574530 0.815322 Se\n0.425470 0.425470 0.184678 Se\n0.859730 0.859730 0.862099 Se\n",
"nsites": 12,
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"elements": [
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],
"chemical_system": "Nb-Se",
"density": 7.711559572552706,
"density_atomic": 0.05261881612113708,
"volume": 228.0553019736143,
"volume_molar": 11.444842746245092,
"formula_full": "Nb8 Se4",
"formula_reduced": "Nb2Se",
"formula_anonymous": "AB2",
"energy": -102.83253487,
"energy_per_atom": -8.569377905833333,
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"updated_at": "2021-11-28T01:37:06.727000Z",
"spacegroup": 12
},
{
"id": "mp-24412",
"created_at": "2022-09-04T14:46:04.797316Z",
"structure_string": "K2 Na1 Al1 H6\n1.0\n0.000000 4.063394 4.063394\n4.063394 0.000000 4.063394\n4.063394 4.063394 0.000000\nK Na Al H\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 K\n0.750000 0.750000 0.750000 K\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Al\n0.218326 0.781674 0.218326 H\n0.218326 0.781674 0.781674 H\n0.781674 0.218326 0.781674 H\n0.781674 0.218326 0.218326 H\n0.781674 0.781674 0.218326 H\n0.218326 0.218326 0.781674 H\n",
"nsites": 10,
"nelements": 4,
"elements": [
"K",
"Na",
"Al",
"H"
],
"chemical_system": "Al-H-K-Na",
"density": 1.6609445173582338,
"density_atomic": 0.07452520843919812,
"volume": 134.1827847171815,
"volume_molar": 8.080676171356437,
"formula_full": "K2 Na1 Al1 H6",
"formula_reduced": "K2NaAlH6",
"formula_anonymous": "ABC2D6",
"energy": -31.07022604,
"energy_per_atom": -3.107022604,
"energy_above_hull": null,
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"band_gap": 2.3466,
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"total_magnetization": 0.0001736,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:19.322000Z",
"spacegroup": 225
}
]
}