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{
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{
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{
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{
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{
"id": "mp-1232351",
"created_at": "2022-09-04T14:44:20.066905Z",
"structure_string": "Sr1 Nb2 Ni1 Cl1 O7\n1.0\n3.941866 0.000000 0.000000\n0.000000 3.941866 0.000000\n0.000000 0.000000 11.989494\nSr Nb Ni Cl O\n1 2 1 1 7\ndirect\n0.500000 0.500000 0.000000 Sr\n0.000000 0.000000 0.809136 Nb\n0.000000 0.000000 0.190864 Nb\n0.000000 0.000000 0.500000 Ni\n0.500000 0.500000 0.500000 Cl\n0.500000 0.000000 0.157163 O\n0.000000 0.000000 0.657339 O\n0.500000 0.000000 0.842837 O\n0.000000 0.000000 0.342661 O\n0.000000 0.500000 0.157163 O\n0.000000 0.500000 0.842837 O\n0.000000 0.000000 0.000000 O\n",
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{
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"structure_string": "Cs8 Ce4 O12\n1.0\n6.896431 0.005102 -0.001688\n-3.443303 6.643690 -0.002688\n-0.003615 -0.007755 14.617785\nCs Ce O\n8 4 12\ndirect\n0.372774 0.743197 0.082913 Cs\n0.053963 0.108998 0.132696 Cs\n0.126321 0.251794 0.584389 Cs\n0.445589 0.890694 0.632215 Cs\n0.555083 0.103774 0.363793 Cs\n0.878441 0.747936 0.417251 Cs\n0.942380 0.889761 0.866659 Cs\n0.622937 0.249381 0.918586 Cs\n0.238018 0.477119 0.341061 Ce\n0.259006 0.520307 0.840032 Ce\n0.758555 0.521476 0.660100 Ce\n0.740321 0.478323 0.161155 Ce\n0.023337 0.546082 0.251176 O\n0.340526 0.682849 0.445669 O\n0.082668 0.176844 0.368622 O\n0.160115 0.321573 0.947006 O\n0.408717 0.820919 0.868100 O\n0.476425 0.453469 0.751012 O\n0.517595 0.536262 0.250681 O\n0.838217 0.681046 0.055514 O\n0.595187 0.178304 0.131336 O\n0.905410 0.822714 0.633196 O\n0.662851 0.323737 0.553053 O\n0.980955 0.459348 0.748205 O\n",
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{
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{
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"structure_string": "K12 Bi4 Te12\n1.0\n10.538696 0.000000 0.000000\n0.000000 10.538696 0.000000\n0.000000 0.000000 10.538696\nK Bi Te\n12 4 12\ndirect\n0.574950 0.574950 0.574950 K\n0.925050 0.425050 0.074950 K\n0.074950 0.925050 0.425050 K\n0.425050 0.074950 0.925050 K\n0.325959 0.325959 0.325959 K\n0.174041 0.674041 0.825959 K\n0.825959 0.174041 0.674041 K\n0.674041 0.825959 0.174041 K\n0.817336 0.817336 0.817336 K\n0.682664 0.182664 0.317336 K\n0.317336 0.682664 0.182664 K\n0.182664 0.317336 0.682664 K\n0.964998 0.535002 0.464998 Bi\n0.464998 0.964998 0.535002 Bi\n0.035002 0.035002 0.035002 Bi\n0.535002 0.464998 0.964998 Bi\n0.772876 0.117281 0.999990 Te\n0.727124 0.882719 0.499990 Te\n0.272876 0.382719 0.000010 Te\n0.117281 0.999990 0.772876 Te\n0.227124 0.617281 0.500010 Te\n0.500010 0.227124 0.617281 Te\n0.617281 0.500010 0.227124 Te\n0.882719 0.499990 0.727124 Te\n0.000010 0.272876 0.382719 Te\n0.382719 0.000010 0.272876 Te\n0.999990 0.772876 0.117281 Te\n0.499990 0.727124 0.882719 Te\n",
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"total_magnetization": 0.0001276,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:38.679000Z",
"spacegroup": 198
},
{
"id": "mp-1208570",
"created_at": "2022-09-04T14:44:19.207029Z",
"structure_string": "V8 Fe16 Mo12 O80\n1.0\n9.688040 0.000000 0.000000\n0.000000 9.688040 0.000000\n0.000000 0.000000 17.448944\nV Fe Mo O\n8 16 12 80\ndirect\n0.500000 0.163768 0.000000 V\n0.500000 0.836232 0.500000 V\n0.836232 0.500000 0.250000 V\n0.163768 0.500000 0.750000 V\n0.000000 0.662761 0.000000 V\n0.000000 0.337239 0.500000 V\n0.337239 0.000000 0.250000 V\n0.662761 0.000000 0.750000 V\n0.095370 0.256428 0.311260 Fe\n0.904630 0.743572 0.811260 Fe\n0.743572 0.095370 0.561260 Fe\n0.904630 0.256428 0.688740 Fe\n0.256428 0.904630 0.061260 Fe\n0.095370 0.743572 0.188740 Fe\n0.256428 0.095370 0.438740 Fe\n0.743572 0.904630 0.938740 Fe\n0.595160 0.247728 0.188951 Fe\n0.404840 0.752272 0.688951 Fe\n0.752272 0.595160 0.438951 Fe\n0.404840 0.247728 0.811049 Fe\n0.247728 0.404840 0.938951 Fe\n0.595160 0.752272 0.311049 Fe\n0.247728 0.595160 0.561049 Fe\n0.752272 0.404840 0.061049 Fe\n0.000000 0.159144 0.000000 Mo\n0.000000 0.840856 0.500000 Mo\n0.840856 0.000000 0.250000 Mo\n0.159144 0.000000 0.750000 Mo\n0.266802 0.401135 0.154329 Mo\n0.733198 0.598865 0.654329 Mo\n0.598865 0.266802 0.404329 Mo\n0.733198 0.401135 0.845671 Mo\n0.401135 0.733198 0.904329 Mo\n0.266802 0.598865 0.345671 Mo\n0.401135 0.266802 0.595671 Mo\n0.598865 0.733198 0.095671 Mo\n0.240363 0.097254 0.321215 O\n0.759637 0.902746 0.821215 O\n0.902746 0.240363 0.571215 O\n0.759637 0.097254 0.678785 O\n0.097254 0.759637 0.071215 O\n0.240363 0.902746 0.178785 O\n0.097254 0.240363 0.428785 O\n0.902746 0.759637 0.928785 O\n0.594550 0.261220 0.071624 O\n0.405450 0.738780 0.571624 O\n0.738780 0.594550 0.321624 O\n0.405450 0.261220 0.928376 O\n0.261220 0.405450 0.821624 O\n0.594550 0.738780 0.428376 O\n0.261220 0.594550 0.678376 O\n0.738780 0.405450 0.178376 O\n0.259357 0.371177 0.053092 O\n0.740643 0.628823 0.553092 O\n0.628823 0.259357 0.303092 O\n0.740643 0.371177 0.946908 O\n0.371177 0.740643 0.803092 O\n0.259357 0.628823 0.446908 O\n0.371177 0.259357 0.696908 O\n0.628823 0.740643 0.196908 O\n0.442964 0.109827 0.202280 O\n0.557036 0.890173 0.702280 O\n0.890173 0.442964 0.452280 O\n0.557036 0.109827 0.797720 O\n0.109827 0.557036 0.952280 O\n0.442964 0.890173 0.297720 O\n0.109827 0.442964 0.547720 O\n0.890173 0.557036 0.047720 O\n0.219603 0.423519 0.326742 O\n0.780397 0.576481 0.826742 O\n0.576481 0.219603 0.576742 O\n0.780397 0.423519 0.673258 O\n0.423519 0.780397 0.076742 O\n0.219603 0.576481 0.173258 O\n0.423519 0.219603 0.423258 O\n0.576481 0.780397 0.923258 O\n0.112653 0.049797 0.053426 O\n0.887347 0.950203 0.553426 O\n0.950203 0.112653 0.303426 O\n0.887347 0.049797 0.946574 O\n0.049797 0.887347 0.803426 O\n0.112653 0.950203 0.446574 O\n0.049797 0.112653 0.696574 O\n0.950203 0.887347 0.196574 O\n0.441072 0.385606 0.186810 O\n0.558928 0.614394 0.686810 O\n0.614394 0.441072 0.436810 O\n0.558928 0.385606 0.813190 O\n0.385606 0.558928 0.936810 O\n0.441072 0.614394 0.313190 O\n0.385606 0.441072 0.563190 O\n0.614394 0.558928 0.063190 O\n0.734727 0.095492 0.184292 O\n0.265273 0.904508 0.684292 O\n0.904508 0.734727 0.434292 O\n0.265273 0.095492 0.815708 O\n0.095492 0.265273 0.934292 O\n0.734727 0.904508 0.315708 O\n0.095492 0.734727 0.565708 O\n0.904508 0.265273 0.065708 O\n0.154589 0.277424 0.200625 O\n0.845411 0.722576 0.700625 O\n0.722576 0.154589 0.450625 O\n0.845411 0.277424 0.799375 O\n0.277424 0.845411 0.950625 O\n0.154589 0.722576 0.299375 O\n0.277424 0.154589 0.549375 O\n0.722576 0.845411 0.049375 O\n0.387162 0.060414 0.047227 O\n0.612838 0.939586 0.547227 O\n0.939586 0.387162 0.297227 O\n0.612838 0.060414 0.952773 O\n0.060414 0.612838 0.797227 O\n0.387162 0.939586 0.452773 O\n0.060414 0.387162 0.702773 O\n0.939586 0.612838 0.202773 O\n",
"nsites": 116,
"nelements": 4,
"elements": [
"V",
"Fe",
"Mo",
"O"
],
"chemical_system": "Fe-Mo-O-V",
"density": 3.7842758404798946,
"density_atomic": 0.0708299595661499,
"volume": 1637.7250631022125,
"volume_molar": 8.50225073808742,
"formula_full": "V8 Fe16 Mo12 O80",
"formula_reduced": "V2Fe4Mo3O20",
"formula_anonymous": "A2B3C4D20",
"energy": -961.24401846,
"energy_per_atom": -8.286586366034483,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -818.16401846,
"band_gap": 2.1118,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 80.0925505,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:41.805000Z",
"spacegroup": 91
}
]
}