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{
"id": "mp-15521",
"created_at": "2022-09-04T14:41:04.835632Z",
"structure_string": "Ba8 Li4 Si12\n1.0\n0.000000 7.615612 9.778454\n4.379874 0.000000 9.778454\n4.379874 7.615612 0.000000\nBa Li Si\n8 4 12\ndirect\n0.875728 0.875728 0.124272 Ba\n0.124272 0.124272 0.875728 Ba\n0.374272 0.374272 0.125728 Ba\n0.125728 0.125728 0.374272 Ba\n0.625170 0.625170 0.374830 Ba\n0.374830 0.374830 0.625170 Ba\n0.624830 0.624830 0.875170 Ba\n0.875170 0.875170 0.624830 Ba\n0.167643 0.832357 0.167643 Li\n0.832357 0.167643 0.832357 Li\n0.082357 0.417643 0.082357 Li\n0.417643 0.082357 0.417643 Li\n0.654516 0.338204 0.188026 Si\n0.819254 0.188026 0.338204 Si\n0.188026 0.819254 0.654516 Si\n0.338204 0.654516 0.819254 Si\n0.592162 0.907838 0.592162 Si\n0.907838 0.592162 0.907838 Si\n0.657838 0.342162 0.657838 Si\n0.342162 0.657838 0.342162 Si\n0.911796 0.595484 0.430746 Si\n0.061974 0.430746 0.595484 Si\n0.430746 0.061974 0.911796 Si\n0.595484 0.911796 0.061974 Si\n",
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{
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{
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"created_at": "2022-09-04T14:41:04.839998Z",
"structure_string": "K1 Pr1 Fe1 Bi1 O6\n1.0\n-0.000000 -4.090135 -4.090135\n4.090135 -0.000000 -4.090135\n4.090135 -4.090135 0.000000\nK Pr Fe Bi O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 K\n0.750000 0.750000 0.750000 Pr\n0.500000 0.500000 0.500000 Fe\n0.000000 -0.000000 0.000000 Bi\n0.743766 0.256234 0.256234 O\n0.256234 0.743766 0.743766 O\n0.743766 0.256234 0.743766 O\n0.256234 0.743766 0.256234 O\n0.743766 0.743766 0.256234 O\n0.256234 0.256234 0.743766 O\n",
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{
"id": "mp-1216490",
"created_at": "2022-09-04T14:41:04.843269Z",
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{
"id": "mp-1208062",
"created_at": "2022-09-04T14:41:04.844170Z",
"structure_string": "Tm12 Ge8 Rh8\n1.0\n5.543607 0.000000 0.000000\n0.000000 7.766753 0.000000\n0.000000 0.000000 13.087653\nTm Ge Rh\n12 8 8\ndirect\n0.627026 0.253724 0.250000 Tm\n0.372974 0.746276 0.750000 Tm\n0.372974 0.753724 0.250000 Tm\n0.627026 0.246276 0.750000 Tm\n0.147564 0.394342 0.100162 Tm\n0.852436 0.605658 0.899838 Tm\n0.852436 0.605658 0.600162 Tm\n0.852436 0.894342 0.399838 Tm\n0.147564 0.394342 0.399838 Tm\n0.147564 0.105658 0.600162 Tm\n0.147564 0.105658 0.899838 Tm\n0.852436 0.894342 0.100162 Tm\n0.120631 0.109744 0.250000 Ge\n0.879369 0.890256 0.750000 Ge\n0.879369 0.609744 0.250000 Ge\n0.120631 0.390256 0.750000 Ge\n0.661066 0.250000 0.000000 Ge\n0.338934 0.750000 0.000000 Ge\n0.338934 0.750000 0.500000 Ge\n0.661066 0.250000 0.500000 Ge\n0.372133 0.040149 0.093822 Rh\n0.627867 0.959851 0.906178 Rh\n0.627867 0.959851 0.593822 Rh\n0.627867 0.540149 0.406178 Rh\n0.372133 0.040149 0.406178 Rh\n0.372133 0.459851 0.593822 Rh\n0.372133 0.459851 0.906178 Rh\n0.627867 0.540149 0.093822 Rh\n",
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{
"id": "mp-567978",
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{
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"structure_string": "La6 Fe4 S14\n1.0\n5.188153 -8.986145 0.000000\n5.188153 8.986145 0.000000\n0.000000 0.000000 5.920318\nLa Fe S\n6 4 14\ndirect\n0.624427 0.868629 0.250781 La\n0.131371 0.755798 0.250781 La\n0.244202 0.375573 0.250781 La\n0.375573 0.131371 0.750781 La\n0.868629 0.244202 0.750781 La\n0.755798 0.624427 0.750781 La\n0.000000 0.000000 0.220311 Fe\n0.000000 0.000000 0.720311 Fe\n0.333333 0.666667 0.836866 Fe\n0.666667 0.333333 0.336866 Fe\n0.754871 0.915578 0.738664 S\n0.084422 0.839292 0.738664 S\n0.160708 0.245129 0.738664 S\n0.245129 0.084422 0.238664 S\n0.915578 0.160708 0.238664 S\n0.839292 0.754871 0.238664 S\n0.484595 0.588751 0.981558 S\n0.411249 0.895844 0.981558 S\n0.104156 0.515405 0.981558 S\n0.515405 0.411249 0.481558 S\n0.588751 0.104156 0.481558 S\n0.895844 0.484595 0.481558 S\n0.333333 0.666667 0.461772 S\n0.666667 0.333333 0.961772 S\n",
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{
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{
"id": "mp-757088",
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"structure_string": "Li4 Fe7 O2 F14\n1.0\n5.176775 0.000000 0.000000\n-0.119254 6.122359 0.000000\n-0.133879 -0.406577 10.690175\nLi Fe O F\n4 7 2 14\ndirect\n0.553323 0.231366 0.083780 Li\n0.026822 0.747489 0.403564 Li\n0.973178 0.252511 0.596436 Li\n0.446677 0.768634 0.916220 Li\n0.000000 0.500000 0.000000 Fe\n0.506234 0.747465 0.238267 Fe\n0.995829 0.238420 0.262185 Fe\n0.500000 0.000000 0.500000 Fe\n0.500000 0.500000 0.500000 Fe\n0.004171 0.761580 0.737815 Fe\n0.493766 0.252535 0.761733 Fe\n0.662705 0.747017 0.411348 O\n0.337295 0.252983 0.588652 O\n0.300573 0.726590 0.075044 F\n0.198026 0.267131 0.089859 F\n0.727648 0.026269 0.179685 F\n0.751621 0.482766 0.163550 F\n0.219045 0.501695 0.330056 F\n0.224663 0.982141 0.329614 F\n0.792566 0.251332 0.435916 F\n0.207434 0.748668 0.564084 F\n0.775337 0.017859 0.670386 F\n0.780955 0.498305 0.669944 F\n0.248379 0.517234 0.836450 F\n0.272352 0.973731 0.820315 F\n0.801974 0.732869 0.910141 F\n0.699427 0.273410 0.924956 F\n",
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{
"id": "mp-1182219",
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"structure_string": "Li16 Fe4 C24 Cl4 O84\n1.0\n4.697132 -8.135670 0.000000\n4.697132 8.135670 0.000000\n0.000000 0.000000 25.624492\nLi Fe C Cl O\n16 4 24 4 84\ndirect\n0.000000 0.000000 0.890359 Li\n0.000000 0.000000 0.609641 Li\n0.000000 0.000000 0.390359 Li\n0.000000 0.000000 0.109641 Li\n0.870680 0.741359 0.000000 Li\n0.258641 0.129320 0.000000 Li\n0.870680 0.129320 0.000000 Li\n0.870680 0.741359 0.500000 Li\n0.258641 0.129320 0.500000 Li\n0.870680 0.129320 0.500000 Li\n0.949586 0.618496 0.750000 Li\n0.381504 0.331089 0.750000 Li\n0.668911 0.050414 0.750000 Li\n0.381504 0.050414 0.250000 Li\n0.668911 0.618496 0.250000 Li\n0.949586 0.331089 0.250000 Li\n0.333333 0.666667 0.897125 Fe\n0.333333 0.666667 0.602875 Fe\n0.333333 0.666667 0.397125 Fe\n0.333333 0.666667 0.102875 Fe\n0.122214 0.789694 0.922681 C\n0.210306 0.332520 0.922681 C\n0.667480 0.877786 0.922681 C\n0.122214 0.789694 0.577319 C\n0.210306 0.332520 0.577319 C\n0.667480 0.877786 0.577319 C\n0.210306 0.877786 0.422681 C\n0.667480 0.789694 0.422681 C\n0.122214 0.332520 0.422681 C\n0.210306 0.877786 0.077319 C\n0.667480 0.789694 0.077319 C\n0.122214 0.332520 0.077319 C\n0.216120 0.884349 0.872437 C\n0.115651 0.331771 0.872437 C\n0.668229 0.783880 0.872437 C\n0.216120 0.884349 0.627563 C\n0.115651 0.331771 0.627563 C\n0.668229 0.783880 0.627563 C\n0.115651 0.783880 0.372437 C\n0.668229 0.884349 0.372437 C\n0.216120 0.331771 0.372437 C\n0.115651 0.783880 0.127563 C\n0.668229 0.884349 0.127563 C\n0.216120 0.331771 0.127563 C\n0.666667 0.333333 0.855460 Cl\n0.666667 0.333333 0.644540 Cl\n0.666667 0.333333 0.355460 Cl\n0.666667 0.333333 0.144540 Cl\n0.161487 0.687497 0.940455 O\n0.312503 0.473990 0.940455 O\n0.526010 0.838513 0.940455 O\n0.161487 0.687497 0.559545 O\n0.312503 0.473990 0.559545 O\n0.526010 0.838513 0.559545 O\n0.312503 0.838513 0.440455 O\n0.526010 0.687497 0.440455 O\n0.161487 0.473990 0.440455 O\n0.312503 0.838513 0.059545 O\n0.526010 0.687497 0.059545 O\n0.161487 0.473990 0.059545 O\n0.020214 0.823078 0.943128 O\n0.176922 0.197135 0.943128 O\n0.802865 0.979786 0.943128 O\n0.020214 0.823078 0.556872 O\n0.176922 0.197135 0.556872 O\n0.802865 0.979786 0.556872 O\n0.176922 0.979786 0.443128 O\n0.802865 0.823078 0.443128 O\n0.020214 0.197135 0.443128 O\n0.176922 0.979786 0.056872 O\n0.802865 0.823078 0.056872 O\n0.020214 0.197135 0.056872 O\n0.187064 0.988901 0.853498 O\n0.011099 0.198164 0.853498 O\n0.801836 0.812936 0.853498 O\n0.187064 0.988901 0.646502 O\n0.011099 0.198164 0.646502 O\n0.801836 0.812936 0.646502 O\n0.011099 0.812936 0.353498 O\n0.801836 0.988901 0.353498 O\n0.187064 0.198164 0.353498 O\n0.011099 0.812936 0.146502 O\n0.801836 0.988901 0.146502 O\n0.187064 0.198164 0.146502 O\n0.320264 0.843437 0.855827 O\n0.156563 0.476827 0.855827 O\n0.523173 0.679736 0.855827 O\n0.320264 0.843437 0.644173 O\n0.156563 0.476827 0.644173 O\n0.523173 0.679736 0.644173 O\n0.156563 0.679736 0.355827 O\n0.523173 0.843437 0.355827 O\n0.320264 0.476827 0.355827 O\n0.156563 0.679736 0.144173 O\n0.523173 0.843437 0.144173 O\n0.320264 0.476827 0.144173 O\n0.602033 0.484398 0.982080 O\n0.515602 0.117634 0.982080 O\n0.882366 0.397967 0.982080 O\n0.602033 0.484398 0.517920 O\n0.515602 0.117634 0.517920 O\n0.882366 0.397967 0.517920 O\n0.515602 0.397967 0.482080 O\n0.882366 0.484398 0.482080 O\n0.602033 0.117634 0.482080 O\n0.515602 0.397967 0.017920 O\n0.882366 0.484398 0.017920 O\n0.602033 0.117634 0.017920 O\n0.900640 0.581971 0.825652 O\n0.418029 0.318668 0.825652 O\n0.681332 0.099360 0.825652 O\n0.900640 0.581971 0.674348 O\n0.418029 0.318668 0.674348 O\n0.681332 0.099360 0.674348 O\n0.418029 0.099360 0.325652 O\n0.681332 0.581971 0.325652 O\n0.900640 0.318668 0.325652 O\n0.418029 0.099360 0.174348 O\n0.681332 0.581971 0.174348 O\n0.900640 0.318668 0.174348 O\n0.191463 0.869712 0.750000 O\n0.130288 0.321752 0.750000 O\n0.678248 0.808537 0.750000 O\n0.130288 0.808537 0.250000 O\n0.678248 0.869712 0.250000 O\n0.191463 0.321752 0.250000 O\n0.121280 0.451265 0.750000 O\n0.548735 0.670015 0.750000 O\n0.329985 0.878720 0.750000 O\n0.548735 0.878720 0.250000 O\n0.329985 0.451265 0.250000 O\n0.121280 0.670015 0.250000 O\n",
"nsites": 132,
"nelements": 5,
"elements": [
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"C",
"Cl",
"O"
],
"chemical_system": "C-Cl-Fe-Li-O",
"density": 1.7877301350747152,
"density_atomic": 0.06740041674036294,
"volume": 1958.444864050097,
"volume_molar": 8.934871698491477,
"formula_full": "Li16 Fe4 C24 Cl4 O84",
"formula_reduced": "Li4FeC6ClO21",
"formula_anonymous": "ABC4D6E21",
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"formation_energy": null,
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"energy_uncorrected": -800.28408822,
"band_gap": 0.4318999999999999,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:35:13.450000Z",
"spacegroup": 188
},
{
"id": "mp-1223115",
"created_at": "2022-09-04T14:41:04.873106Z",
"structure_string": "La8 Sb4 Pb2\n1.0\n-4.876688 4.876688 4.894986\n4.876688 -4.876688 4.894986\n4.876688 4.876688 -4.894986\nLa Sb Pb\n8 4 2\ndirect\n0.983070 0.378635 0.251733 La\n0.126902 0.731337 0.748267 La\n0.623098 0.871365 0.104435 La\n0.766930 0.518663 0.895565 La\n0.128635 0.233070 0.751733 La\n0.481337 0.376902 0.248267 La\n0.621365 0.873098 0.604435 La\n0.268663 0.016930 0.395565 La\n0.375000 0.500226 0.625226 Sb\n0.875000 0.749774 0.374774 Sb\n0.499774 0.125000 0.874774 Sb\n0.250226 0.625000 0.125226 Sb\n0.750000 0.250000 0.500000 Pb\n0.000000 0.000000 0.000000 Pb\n",
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"elements": [
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],
"chemical_system": "La-Pb-Sb",
"density": 7.177335573286128,
"density_atomic": 0.030065376572934534,
"volume": 465.65190913334794,
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"formula_full": "La8 Sb4 Pb2",
"formula_reduced": "La4Sb2Pb",
"formula_anonymous": "AB2C4",
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"updated_at": "2021-11-28T01:35:00.389000Z",
"spacegroup": 122
},
{
"id": "mp-1180277",
"created_at": "2022-09-04T14:41:04.833770Z",
"structure_string": "Na4 Au4 Cl16 O8\n1.0\n12.914452 0.000000 0.000000\n0.000000 10.645422 0.000000\n0.000000 0.000000 8.339532\nNa Au Cl O\n4 4 16 8\ndirect\n0.519962 0.250000 0.912221 Na\n0.019962 0.250000 0.587779 Na\n0.480038 0.750000 0.087779 Na\n0.980038 0.750000 0.412221 Na\n0.572253 0.250000 0.469810 Au\n0.072253 0.250000 0.030190 Au\n0.427747 0.750000 0.530190 Au\n0.927747 0.750000 0.969810 Au\n0.719539 0.250000 0.312034 Cl\n0.219539 0.250000 0.187966 Cl\n0.280461 0.750000 0.687966 Cl\n0.780461 0.750000 0.812034 Cl\n0.466524 0.250000 0.244807 Cl\n0.966524 0.250000 0.255193 Cl\n0.533476 0.750000 0.755193 Cl\n0.033476 0.750000 0.744807 Cl\n0.422799 0.250000 0.628580 Cl\n0.922799 0.250000 0.871420 Cl\n0.577201 0.750000 0.371420 Cl\n0.077201 0.750000 0.128580 Cl\n0.677274 0.250000 0.696848 Cl\n0.177274 0.250000 0.803152 Cl\n0.322726 0.750000 0.303152 Cl\n0.822726 0.750000 0.196848 Cl\n0.547259 0.500913 0.011493 O\n0.047259 0.999087 0.488507 O\n0.452741 0.000913 0.988507 O\n0.952741 0.499087 0.511493 O\n0.452741 0.499087 0.988507 O\n0.952741 0.000913 0.511493 O\n0.547259 0.999087 0.011493 O\n0.047259 0.500913 0.488507 O\n",
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],
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"density": 2.2812244311707084,
"density_atomic": 0.027910616806504016,
"volume": 1146.5171200567318,
"volume_molar": 21.576523377285806,
"formula_full": "Na4 Au4 Cl16 O8",
"formula_reduced": "NaAu(Cl2O)2",
"formula_anonymous": "ABC2D4",
"energy": -106.23571843,
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"updated_at": "2021-11-28T01:35:09.801000Z",
"spacegroup": 62
}
]
}