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{
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{
"id": "mp-1062228",
"created_at": "2022-09-04T14:44:26.039904Z",
"structure_string": "Ca1 O2\n1.0\n1.846492 -3.198217 0.000000\n1.846492 3.198217 0.000000\n0.000000 0.000000 3.552405\nCa O\n1 2\ndirect\n0.000000 0.000000 0.000000 Ca\n0.666667 0.333333 0.715817 O\n0.333333 0.666667 0.284183 O\n",
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{
"id": "mp-1043039",
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"structure_string": "Sr4 Y2 Mn2 Cu4 O14\n1.0\n5.298276 0.001711 -1.222736\n-0.283135 5.290552 -1.234568\n0.067386 0.088621 12.384714\nSr Y Mn Cu O\n4 2 2 4 14\ndirect\n0.330738 0.343579 0.701212 Sr\n0.629562 0.657288 0.298547 Sr\n0.830889 0.858412 0.701071 Sr\n0.129519 0.142130 0.298568 Sr\n0.983041 0.000472 0.999772 Y\n0.483120 0.500508 0.999799 Y\n0.274289 0.685152 0.500118 Mn\n0.774462 0.316275 0.499821 Mn\n0.912233 0.430670 0.858890 Cu\n0.053228 0.570252 0.140337 Cu\n0.412458 0.929484 0.859237 Cu\n0.553313 0.071669 0.140659 Cu\n0.132222 0.340266 0.499733 O\n0.632447 0.660509 0.499755 O\n0.177709 0.195733 0.875378 O\n0.302888 0.805846 0.124586 O\n0.678215 0.180810 0.875210 O\n0.802988 0.820355 0.124498 O\n0.663212 0.680318 0.875068 O\n0.788060 0.320567 0.124796 O\n0.162983 0.695285 0.875068 O\n0.287970 0.306640 0.124401 O\n0.302797 0.838126 0.655366 O\n0.648016 0.163231 0.344596 O\n0.803871 0.319688 0.655303 O\n0.148122 0.683167 0.345090 O\n",
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"formula_full": "Sr4 Y2 Mn2 Cu4 O14",
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"updated_at": "2021-11-28T01:36:41.352000Z",
"spacegroup": 46
},
{
"id": "mp-1095877",
"created_at": "2022-09-04T14:44:26.048382Z",
"structure_string": "Ta1 Fe2 Ge1\n1.0\n-7.809289 0.000000 -4.508694\n-7.825082 -0.005712 4.536050\n-5.208764 7.394352 0.004455\nTa Fe Ge\n1 2 1\ndirect\n0.500000 0.000000 0.000000 Ta\n0.740288 0.000000 0.000000 Fe\n0.259712 0.000000 0.000000 Fe\n0.000000 0.000000 0.000000 Ge\n",
"nsites": 4,
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"formula_full": "Ta1 Fe2 Ge1",
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"updated_at": "2021-11-28T01:36:24.311000Z",
"spacegroup": 71
},
{
"id": "mp-1246722",
"created_at": "2022-09-04T14:44:26.076612Z",
"structure_string": "Mn12 Cr32 N36\n1.0\n6.360389 0.000000 0.387466\n0.000000 7.686188 0.000000\n-3.505493 0.000000 15.938254\nMn Cr N\n12 32 36\ndirect\n0.535659 0.094759 0.748426 Mn\n0.464341 0.594759 0.751574 Mn\n0.464341 0.905241 0.251574 Mn\n0.535659 0.405241 0.248426 Mn\n0.824093 0.835226 0.529552 Mn\n0.175907 0.335226 0.970448 Mn\n0.175907 0.164774 0.470448 Mn\n0.824093 0.664774 0.029552 Mn\n0.848355 0.405506 0.532157 Mn\n0.151645 0.905506 0.967843 Mn\n0.151645 0.594494 0.467843 Mn\n0.848355 0.094494 0.032157 Mn\n0.566063 0.865190 0.095334 Cr\n0.433937 0.365190 0.404666 Cr\n0.433937 0.134810 0.904666 Cr\n0.566063 0.634810 0.595334 Cr\n0.540379 0.125928 0.576481 Cr\n0.459621 0.625928 0.923519 Cr\n0.459621 0.874072 0.423519 Cr\n0.540379 0.374072 0.076481 Cr\n0.839845 0.860372 0.729449 Cr\n0.160155 0.360372 0.770551 Cr\n0.160155 0.139628 0.270551 Cr\n0.839845 0.639628 0.229449 Cr\n0.745621 0.342223 0.682485 Cr\n0.254379 0.842223 0.817515 Cr\n0.254379 0.657777 0.317515 Cr\n0.745621 0.157777 0.182485 Cr\n0.691929 0.367146 0.873985 Cr\n0.308071 0.867146 0.626015 Cr\n0.308071 0.632854 0.126015 Cr\n0.691929 0.132854 0.373985 Cr\n0.944371 0.110634 0.837773 Cr\n0.055629 0.610634 0.662227 Cr\n0.055629 0.889366 0.162227 Cr\n0.944371 0.389366 0.337773 Cr\n0.037199 0.102582 0.661903 Cr\n0.962801 0.602582 0.838097 Cr\n0.962801 0.897418 0.338097 Cr\n0.037199 0.397418 0.161903 Cr\n0.284841 0.367057 0.598519 Cr\n0.715159 0.867057 0.901481 Cr\n0.715159 0.632943 0.401481 Cr\n0.284841 0.132943 0.098519 Cr\n0.585130 0.381305 0.575434 N\n0.414870 0.881305 0.924566 N\n0.414870 0.618695 0.424565 N\n0.585130 0.118695 0.075435 N\n0.432158 0.271585 0.807728 N\n0.567842 0.771585 0.692272 N\n0.567842 0.728415 0.192272 N\n0.432158 0.228415 0.307728 N\n0.743184 0.119996 0.917672 N\n0.256816 0.619996 0.582328 N\n0.256816 0.880004 0.082328 N\n0.743184 0.380004 0.417672 N\n0.535566 0.870508 0.547010 N\n0.464434 0.370508 0.952990 N\n0.464434 0.129492 0.452990 N\n0.535566 0.629492 0.047010 N\n0.742062 0.090465 0.677924 N\n0.257938 0.590465 0.822076 N\n0.257938 0.909535 0.322076 N\n0.742062 0.409535 0.177924 N\n0.028997 0.358655 0.655540 N\n0.971003 0.858655 0.844460 N\n0.971003 0.641345 0.344460 N\n0.028997 0.141345 0.155540 N\n0.009876 0.346689 0.865868 N\n0.990124 0.846689 0.634132 N\n0.990124 0.653311 0.134132 N\n0.009876 0.153311 0.365868 N\n0.243208 0.106497 0.582804 N\n0.756792 0.606497 0.917196 N\n0.756792 0.893503 0.417196 N\n0.243208 0.393503 0.082804 N\n0.275319 0.987556 0.728541 N\n0.724681 0.487556 0.771459 N\n0.724681 0.012444 0.271459 N\n0.275319 0.512444 0.228541 N\n",
"nsites": 80,
"nelements": 3,
"elements": [
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"Cr",
"N"
],
"chemical_system": "Cr-Mn-N",
"density": 5.945884728229467,
"density_atomic": 0.10131512339792377,
"volume": 789.6155807439842,
"volume_molar": 5.943970216911774,
"formula_full": "Mn12 Cr32 N36",
"formula_reduced": "Mn3Cr8N9",
"formula_anonymous": "A3B8C9",
"energy": -750.6615656500001,
"energy_per_atom": -9.383269570625,
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"updated_at": "2021-11-28T01:36:34.032000Z",
"spacegroup": 14
},
{
"id": "mp-34501",
"created_at": "2022-09-04T14:44:26.079929Z",
"structure_string": "Fe4 Co2 O8\n1.0\n-2.981321 2.988761 4.207365\n2.981321 -2.988761 4.207365\n2.981321 2.988761 -4.207365\nFe Co O\n4 2 8\ndirect\n0.622530 0.872530 0.750000 Fe\n0.377470 0.127470 0.250000 Fe\n0.000000 0.500000 0.500000 Fe\n0.500000 0.500000 0.000000 Fe\n0.000000 0.000000 0.500000 Co\n0.000000 0.500000 0.000000 Co\n0.231277 0.253788 0.522511 O\n0.789836 0.255946 0.533889 O\n0.231277 0.708766 0.977489 O\n0.222057 0.255946 0.966111 O\n0.777943 0.744054 0.033889 O\n0.768723 0.291234 0.022511 O\n0.210164 0.744054 0.466111 O\n0.768723 0.746212 0.477489 O\n",
"nsites": 14,
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"elements": [
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"Co",
"O"
],
"chemical_system": "Co-Fe-O",
"density": 5.196075911964073,
"density_atomic": 0.093359373309662,
"volume": 149.95816171091525,
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"formula_full": "Fe4 Co2 O8",
"formula_reduced": "Fe2CoO4",
"formula_anonymous": "AB2C4",
"energy": -108.55900776,
"energy_per_atom": -7.75421484,
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"updated_at": "2021-11-28T01:36:39.643000Z",
"spacegroup": 74
},
{
"id": "mp-17638",
"created_at": "2022-09-04T14:44:26.083243Z",
"structure_string": "Rb12 Sb4 Se16\n1.0\n10.036215 0.000000 0.000000\n0.000000 10.633039 0.000000\n0.000000 0.000000 11.702074\nRb Sb Se\n12 4 16\ndirect\n0.929540 0.302553 0.954789 Rb\n0.429540 0.197447 0.954789 Rb\n0.570460 0.802553 0.454789 Rb\n0.070460 0.697447 0.045211 Rb\n0.139253 0.923505 0.750000 Rb\n0.639253 0.576495 0.750000 Rb\n0.360747 0.423505 0.250000 Rb\n0.860747 0.076495 0.250000 Rb\n0.070460 0.697447 0.454789 Rb\n0.429540 0.197447 0.545211 Rb\n0.570460 0.802553 0.045211 Rb\n0.929540 0.302553 0.545211 Rb\n0.773775 0.520393 0.250000 Sb\n0.273775 0.979607 0.250000 Sb\n0.726225 0.020393 0.750000 Sb\n0.226225 0.479607 0.750000 Sb\n0.642890 0.471375 0.071475 Se\n0.142890 0.028625 0.428525 Se\n0.857110 0.971375 0.928525 Se\n0.357110 0.528625 0.571475 Se\n0.357110 0.528625 0.928525 Se\n0.857110 0.971375 0.571475 Se\n0.142890 0.028625 0.071475 Se\n0.642890 0.471375 0.428525 Se\n0.008584 0.599752 0.750000 Se\n0.508584 0.900248 0.750000 Se\n0.491416 0.099752 0.250000 Se\n0.991416 0.400248 0.250000 Se\n0.174994 0.247914 0.750000 Se\n0.825006 0.752086 0.250000 Se\n0.325006 0.747914 0.250000 Se\n0.674994 0.252086 0.750000 Se\n",
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"density": 3.691309697405854,
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"volume": 1248.7922743118668,
"volume_molar": 23.501258924708107,
"formula_full": "Rb12 Sb4 Se16",
"formula_reduced": "Rb3SbSe4",
"formula_anonymous": "AB3C4",
"energy": -119.36821109,
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"updated_at": "2021-11-28T01:36:37.888000Z",
"spacegroup": 62
},
{
"id": "mp-13274",
"created_at": "2022-09-04T14:44:29.577182Z",
"structure_string": "Na4 C1 O4\n1.0\n2.656141 4.587660 0.000000\n-2.656141 4.587660 0.000000\n0.000000 2.458828 4.875693\nNa C O\n4 1 4\ndirect\n0.746869 0.935021 0.533030 Na\n0.064979 0.253131 0.466970 Na\n0.488463 0.776623 0.113096 Na\n0.223377 0.511537 0.886904 Na\n0.775158 0.224842 0.000000 C\n0.843331 0.990432 0.888554 O\n0.009568 0.156669 0.111446 O\n0.729792 0.499076 0.787132 O\n0.500924 0.270208 0.212868 O\n",
"nsites": 9,
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],
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"density": 2.347282389186243,
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"volume": 118.82523930952759,
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{
"id": "mp-22250",
"created_at": "2022-09-04T14:44:26.042229Z",
"structure_string": "Mg4 Si2 B4 Ir10\n1.0\n9.418885 0.000000 0.000000\n0.000000 9.418885 0.000000\n0.000000 0.000000 2.914881\nMg Si B Ir\n4 2 4 10\ndirect\n0.675252 0.824748 0.000000 Mg\n0.824748 0.324748 0.000000 Mg\n0.175252 0.675252 0.000000 Mg\n0.324748 0.175252 0.000000 Mg\n0.500000 0.500000 0.000000 Si\n0.000000 0.000000 0.000000 Si\n0.374297 0.874297 0.000000 B\n0.125703 0.374297 0.000000 B\n0.874297 0.625703 0.000000 B\n0.625703 0.125703 0.000000 B\n0.500000 0.000000 0.500000 Ir\n0.571800 0.290574 0.500000 Ir\n0.709426 0.571800 0.500000 Ir\n0.290574 0.428200 0.500000 Ir\n0.209426 0.928200 0.500000 Ir\n0.000000 0.500000 0.500000 Ir\n0.071800 0.209426 0.500000 Ir\n0.790574 0.071800 0.500000 Ir\n0.928200 0.790574 0.500000 Ir\n0.428200 0.709426 0.500000 Ir\n",
"nsites": 20,
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"elements": [
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"B",
"Ir"
],
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"density": 13.605680503484239,
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"formula_full": "Mg4 Si2 B4 Ir10",
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"spacegroup": 127
},
{
"id": "mp-1191238",
"created_at": "2022-09-04T14:44:26.046996Z",
"structure_string": "Cs2 Sm4 Cu6 Se10\n1.0\n2.125214 -7.347496 0.000000\n2.125214 7.347496 0.000000\n0.000000 0.000000 17.690272\nCs Sm Cu Se\n2 4 6 10\ndirect\n0.061341 0.938659 0.250000 Cs\n0.938659 0.061341 0.750000 Cs\n0.807650 0.192350 0.090423 Sm\n0.192350 0.807650 0.909577 Sm\n0.807650 0.192350 0.409577 Sm\n0.192350 0.807650 0.590423 Sm\n0.340909 0.659091 0.250000 Cu\n0.659091 0.340909 0.750000 Cu\n0.582613 0.417387 0.469304 Cu\n0.417387 0.582613 0.530696 Cu\n0.582613 0.417387 0.030696 Cu\n0.417387 0.582613 0.969304 Cu\n0.764943 0.235057 0.250000 Se\n0.235057 0.764943 0.750000 Se\n0.559473 0.440527 0.890110 Se\n0.440527 0.559473 0.109890 Se\n0.559473 0.440527 0.609890 Se\n0.440527 0.559473 0.390110 Se\n0.831110 0.168890 0.929457 Se\n0.168890 0.831110 0.070543 Se\n0.831110 0.168890 0.570543 Se\n0.168890 0.831110 0.429457 Se\n",
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"formula_full": "Cs2 Sm4 Cu6 Se10",
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"energy": -109.23927386,
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{
"id": "mp-1198883",
"created_at": "2022-09-04T14:44:26.051283Z",
"structure_string": "Zn8 H80 C16 Se32 N16\n1.0\n12.438109 0.000000 0.000000\n0.000000 15.587632 0.000000\n0.000000 0.000000 12.080447\nZn H C Se N\n8 80 16 32 16\ndirect\n0.550450 0.239265 0.447420 Zn\n0.449550 0.760735 0.947420 Zn\n0.949550 0.739265 0.947420 Zn\n0.050450 0.260735 0.447420 Zn\n0.686084 0.244593 0.945470 Zn\n0.313916 0.755407 0.445470 Zn\n0.813916 0.744593 0.445470 Zn\n0.186084 0.255407 0.945470 Zn\n0.622001 0.296657 0.258153 H\n0.377999 0.703343 0.758153 H\n0.877999 0.796657 0.758153 H\n0.122001 0.203343 0.258153 H\n0.667584 0.357422 0.358224 H\n0.332416 0.642578 0.858224 H\n0.832416 0.857422 0.858224 H\n0.167584 0.142578 0.358224 H\n0.730547 0.198510 0.539288 H\n0.269453 0.801490 0.039288 H\n0.769453 0.698510 0.039288 H\n0.230547 0.301490 0.539288 H\n0.752876 0.198182 0.406860 H\n0.247124 0.801818 0.906860 H\n0.747124 0.698182 0.906860 H\n0.252876 0.301818 0.406860 H\n0.504127 0.282504 0.034246 H\n0.495873 0.717496 0.534246 H\n0.995873 0.782504 0.534246 H\n0.004127 0.217496 0.034246 H\n0.484215 0.289258 0.901792 H\n0.515785 0.710742 0.401792 H\n0.015785 0.789258 0.401792 H\n0.984215 0.210742 0.901792 H\n0.616093 0.180270 0.759865 H\n0.383907 0.819730 0.259865 H\n0.883907 0.680270 0.259865 H\n0.116093 0.319730 0.759865 H\n0.575788 0.119379 0.862244 H\n0.424212 0.880621 0.362244 H\n0.924212 0.619379 0.362244 H\n0.075788 0.380621 0.862244 H\n0.483720 0.421057 0.378351 H\n0.516280 0.578943 0.878351 H\n0.016280 0.921057 0.878351 H\n0.983720 0.078943 0.378351 H\n0.551411 0.449672 0.253333 H\n0.448589 0.550328 0.753333 H\n0.948589 0.949672 0.753333 H\n0.051411 0.050328 0.253333 H\n0.451984 0.367108 0.253421 H\n0.548016 0.632892 0.753421 H\n0.048016 0.867108 0.753421 H\n0.951984 0.132892 0.253421 H\n0.675058 0.058379 0.382758 H\n0.324942 0.941621 0.882758 H\n0.824942 0.558379 0.882758 H\n0.175058 0.441621 0.382758 H\n0.776906 0.054168 0.487112 H\n0.223094 0.945832 0.987112 H\n0.723094 0.554168 0.987112 H\n0.276906 0.445832 0.487112 H\n0.637832 0.057807 0.523859 H\n0.362168 0.942193 0.023859 H\n0.862168 0.557807 0.023859 H\n0.137832 0.442193 0.523859 H\n0.573438 0.428093 0.893671 H\n0.426562 0.571907 0.393671 H\n0.926562 0.928093 0.393671 H\n0.073438 0.071907 0.893671 H\n0.460826 0.430007 0.986860 H\n0.539174 0.569993 0.486860 H\n0.039174 0.930007 0.486860 H\n0.960826 0.069993 0.986860 H\n0.594956 0.421084 0.038251 H\n0.405044 0.578916 0.538251 H\n0.905044 0.921084 0.538251 H\n0.094956 0.078916 0.038251 H\n0.758185 0.059840 0.882132 H\n0.241815 0.940160 0.382132 H\n0.741815 0.559840 0.382132 H\n0.258185 0.440160 0.882132 H\n0.696194 0.032739 0.753665 H\n0.303806 0.967261 0.253665 H\n0.803806 0.532739 0.253665 H\n0.196194 0.467261 0.753665 H\n0.792859 0.117974 0.760535 H\n0.207141 0.882026 0.260535 H\n0.707141 0.617974 0.260535 H\n0.292859 0.382026 0.760535 H\n0.517656 0.395967 0.301212 C\n0.482344 0.604033 0.801212 C\n0.982344 0.895967 0.801212 C\n0.017656 0.104033 0.301212 C\n0.698272 0.081179 0.465131 C\n0.301728 0.918821 0.965131 C\n0.801728 0.581179 0.965131 C\n0.198272 0.418821 0.465131 C\n0.540594 0.402328 0.971037 C\n0.459406 0.597672 0.471037 C\n0.959406 0.902328 0.471037 C\n0.040594 0.097672 0.971037 C\n0.726843 0.086093 0.804424 C\n0.273157 0.913907 0.304424 C\n0.773157 0.586093 0.304424 C\n0.226843 0.413907 0.804424 C\n0.723676 0.178505 0.125750 Se\n0.276324 0.821495 0.625750 Se\n0.776324 0.678505 0.625750 Se\n0.223676 0.321495 0.125750 Se\n0.574583 0.081751 0.126864 Se\n0.425417 0.918249 0.626864 Se\n0.925417 0.581751 0.626864 Se\n0.074583 0.418249 0.126864 Se\n0.423162 0.159536 0.187865 Se\n0.576838 0.840464 0.687865 Se\n0.076838 0.659536 0.687865 Se\n0.923162 0.340464 0.187865 Se\n0.407366 0.145684 0.384070 Se\n0.592634 0.854316 0.884070 Se\n0.092634 0.645684 0.884070 Se\n0.907366 0.354316 0.384070 Se\n0.509786 0.312776 0.622446 Se\n0.490214 0.687224 0.122446 Se\n0.990214 0.812776 0.122446 Se\n0.009786 0.187224 0.622446 Se\n0.660169 0.408563 0.625408 Se\n0.339831 0.591437 0.125408 Se\n0.839831 0.908563 0.125408 Se\n0.160169 0.091437 0.625408 Se\n0.810123 0.327913 0.684741 Se\n0.189877 0.672087 0.184741 Se\n0.689877 0.827913 0.184741 Se\n0.310123 0.172087 0.684741 Se\n0.826102 0.339890 0.880627 Se\n0.173898 0.660110 0.380627 Se\n0.673898 0.839890 0.380627 Se\n0.326102 0.160110 0.880627 Se\n0.598819 0.329634 0.328093 N\n0.401181 0.670366 0.828093 N\n0.901181 0.829634 0.828093 N\n0.098819 0.170366 0.328093 N\n0.700078 0.176376 0.465766 N\n0.299922 0.823624 0.965766 N\n0.799922 0.676376 0.965766 N\n0.200078 0.323624 0.465766 N\n0.536567 0.307611 0.963219 N\n0.463433 0.692389 0.463219 N\n0.963433 0.807611 0.463219 N\n0.036567 0.192389 0.963219 N\n0.641855 0.149792 0.830506 N\n0.358145 0.850208 0.330506 N\n0.858145 0.649792 0.330506 N\n0.141855 0.350208 0.830506 N\n",
"nsites": 152,
"nelements": 5,
"elements": [
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"H",
"C",
"Se",
"N"
],
"chemical_system": "C-H-N-Se-Zn",
"density": 2.514671272902838,
"density_atomic": 0.06489721815880739,
"volume": 2342.16510834173,
"volume_molar": 9.279505240522731,
"formula_full": "Zn8 H80 C16 Se32 N16",
"formula_reduced": "ZnH10C2(Se2N)2",
"formula_anonymous": "AB2C2D4E10",
"energy": -730.9150155800002,
"energy_per_atom": -4.808651418289474,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -710.03501558,
"band_gap": 1.3324,
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"total_magnetization": 0.4857538,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:26.604000Z",
"spacegroup": 33
},
{
"id": "mp-1019718",
"created_at": "2022-09-04T14:44:26.149743Z",
"structure_string": "Cs4 Be16 B12 O36\n1.0\n6.529489 0.000000 0.000000\n0.000000 8.457449 0.000000\n0.000000 0.000000 13.471307\nCs Be B O\n4 16 12 36\ndirect\n0.340354 0.916980 0.750000 Cs\n0.159646 0.416980 0.750000 Cs\n0.659646 0.083020 0.250000 Cs\n0.840354 0.583020 0.250000 Cs\n0.911848 0.062298 0.558431 Be\n0.588152 0.562298 0.941569 Be\n0.088152 0.937702 0.058431 Be\n0.411848 0.437702 0.441569 Be\n0.088152 0.937702 0.441569 Be\n0.411848 0.437702 0.058431 Be\n0.911848 0.062298 0.941569 Be\n0.588152 0.562298 0.558431 Be\n0.642744 0.274219 0.642107 Be\n0.857256 0.774219 0.857893 Be\n0.357256 0.725781 0.142107 Be\n0.142744 0.225781 0.357893 Be\n0.357256 0.725781 0.357893 Be\n0.142744 0.225781 0.142107 Be\n0.642744 0.274219 0.857893 Be\n0.857256 0.774219 0.642107 Be\n0.814277 0.046710 0.750000 B\n0.685723 0.546710 0.750000 B\n0.185723 0.953290 0.250000 B\n0.314277 0.453290 0.250000 B\n0.308032 0.173951 0.531277 B\n0.191968 0.673951 0.968723 B\n0.691968 0.826049 0.031277 B\n0.808032 0.326049 0.468723 B\n0.691968 0.826049 0.468723 B\n0.808032 0.326049 0.031277 B\n0.308032 0.173951 0.968723 B\n0.191968 0.673951 0.531277 B\n0.858446 0.971113 0.661977 O\n0.641554 0.471113 0.838023 O\n0.141554 0.028887 0.161977 O\n0.358446 0.528887 0.338023 O\n0.141554 0.028887 0.338023 O\n0.358446 0.528887 0.161977 O\n0.858446 0.971113 0.838023 O\n0.641554 0.471113 0.661977 O\n0.819790 0.238800 0.557425 O\n0.680210 0.738800 0.942575 O\n0.180210 0.761200 0.057425 O\n0.319790 0.261200 0.442575 O\n0.180210 0.761200 0.442575 O\n0.319790 0.261200 0.057425 O\n0.819790 0.238800 0.942575 O\n0.680210 0.738800 0.557425 O\n0.159276 0.054176 0.533552 O\n0.340724 0.554176 0.966448 O\n0.840724 0.945824 0.033552 O\n0.659276 0.445824 0.466448 O\n0.840724 0.945824 0.466448 O\n0.659276 0.445824 0.033552 O\n0.159276 0.054176 0.966448 O\n0.340724 0.554176 0.533552 O\n0.427065 0.202293 0.611133 O\n0.072935 0.702293 0.888867 O\n0.572935 0.797707 0.111133 O\n0.927065 0.297707 0.388867 O\n0.572935 0.797707 0.388867 O\n0.927065 0.297707 0.111133 O\n0.427065 0.202293 0.888867 O\n0.072935 0.702293 0.611133 O\n0.726587 0.195650 0.750000 O\n0.773413 0.695650 0.750000 O\n0.273413 0.804350 0.250000 O\n0.226587 0.304350 0.250000 O\n",
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"elements": [
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],
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"density": 3.083757341652118,
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"volume": 743.9235645026857,
"volume_molar": 6.588253558994284,
"formula_full": "Cs4 Be16 B12 O36",
"formula_reduced": "CsBe4(BO3)3",
"formula_anonymous": "AB3C4D9",
"energy": -522.63045188,
"energy_per_atom": -7.6857419394117645,
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"formation_energy": null,
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"energy_uncorrected": -497.89845188,
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"total_magnetization": 0.0005093,
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"updated_at": "2021-11-28T01:36:41.177000Z",
"spacegroup": 62
},
{
"id": "mp-1174041",
"created_at": "2022-09-04T14:44:25.632751Z",
"structure_string": "Li6 Mn4 O10\n1.0\n1.437668 2.726038 0.000000\n-1.437668 2.726038 0.000000\n0.000000 0.016077 24.537249\nLi Mn O\n6 4 10\ndirect\n0.694055 0.694055 0.592962 Li\n0.305945 0.305945 0.407038 Li\n0.899912 0.899912 0.200404 Li\n0.500000 0.500000 0.000000 Li\n0.100088 0.100088 0.799596 Li\n0.000000 0.000000 0.500000 Li\n0.397056 0.397056 0.699456 Mn\n0.602944 0.602944 0.300544 Mn\n0.200425 0.200425 0.100008 Mn\n0.799575 0.799575 0.899992 Mn\n0.039945 0.039945 0.656304 O\n0.639886 0.639886 0.449240 O\n0.235777 0.235777 0.253715 O\n0.832922 0.832922 0.053709 O\n0.432838 0.432838 0.853958 O\n0.360114 0.360114 0.550760 O\n0.960055 0.960055 0.343696 O\n0.567162 0.567162 0.146042 O\n0.167078 0.167078 0.946291 O\n0.764223 0.764223 0.746285 O\n",
"nsites": 20,
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"elements": [
"Li",
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"O"
],
"chemical_system": "Li-Mn-O",
"density": 3.638221969040729,
"density_atomic": 0.10398809404227302,
"volume": 192.3297102826949,
"volume_molar": 5.791182938262041,
"formula_full": "Li6 Mn4 O10",
"formula_reduced": "Li3Mn2O5",
"formula_anonymous": "A2B3C5",
"energy": -137.34331609,
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"updated_at": "2021-11-28T01:36:37.602000Z",
"spacegroup": 12
}
]
}