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{
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"results": [
{
"id": "mp-1205035",
"created_at": "2022-09-04T14:44:55.717948Z",
"structure_string": "Ag2 H56 S16 Br4 N18 O24\n1.0\n-6.746972 6.746972 8.370114\n6.746972 -6.746972 8.370114\n6.746972 6.746972 -8.370114\nAg H S Br N O\n2 56 16 4 18 24\ndirect\n0.750000 0.250000 0.500000 Ag\n0.000000 0.000000 0.000000 Ag\n0.348703 0.787523 0.563772 H\n0.526248 0.462477 0.061180 H\n0.223752 0.784931 0.436228 H\n0.401297 0.465069 0.938820 H\n0.215069 0.651297 0.438820 H\n0.537523 0.598703 0.063772 H\n0.212477 0.776248 0.561180 H\n0.534931 0.473752 0.936228 H\n0.819453 0.586448 0.757545 H\n0.921098 0.663552 0.733006 H\n0.828902 0.061908 0.242455 H\n0.930547 0.188092 0.266994 H\n0.938092 0.180547 0.766994 H\n0.336448 0.069453 0.257545 H\n0.413552 0.171098 0.233006 H\n0.811908 0.078902 0.742455 H\n0.773629 0.556416 0.595153 H\n0.788737 0.693585 0.717214 H\n0.961263 0.178476 0.404847 H\n0.976371 0.071524 0.282786 H\n0.821524 0.226371 0.782786 H\n0.306416 0.023629 0.095153 H\n0.443585 0.038737 0.217214 H\n0.928476 0.211263 0.904847 H\n0.555572 0.012554 0.034596 H\n0.772042 0.237446 0.043019 H\n0.977958 0.520977 0.965404 H\n0.194428 0.729023 0.956981 H\n0.479023 0.444428 0.456981 H\n0.762554 0.805572 0.534596 H\n0.987446 0.022042 0.543019 H\n0.270977 0.227958 0.465404 H\n0.418371 0.887413 0.900552 H\n0.763139 0.362587 0.030958 H\n0.986861 0.517819 0.099448 H\n0.331629 0.732181 0.969042 H\n0.482181 0.581629 0.469042 H\n0.637413 0.668371 0.400552 H\n0.112587 0.013139 0.530958 H\n0.267819 0.236861 0.599448 H\n0.526598 0.931052 0.869676 H\n0.688624 0.318948 0.095546 H\n0.061376 0.656922 0.130324 H\n0.223402 0.593078 0.904454 H\n0.343078 0.473402 0.404454 H\n0.681052 0.776598 0.369676 H\n0.068948 0.938624 0.595546 H\n0.406922 0.311376 0.630324 H\n0.445428 0.022271 0.902696 H\n0.630425 0.227729 0.923156 H\n0.119575 0.542731 0.097304 H\n0.304572 0.707269 0.076844 H\n0.457269 0.554572 0.576844 H\n0.772271 0.695428 0.402696 H\n0.977729 0.880425 0.423156 H\n0.292731 0.369575 0.597304 H\n0.675758 0.235202 0.279742 S\n0.794540 0.014798 0.940556 S\n0.955460 0.396016 0.720258 S\n0.074242 0.853984 0.059444 S\n0.603984 0.324242 0.559444 S\n0.985202 0.925758 0.779742 S\n0.764798 0.044540 0.440556 S\n0.146016 0.205460 0.220258 S\n0.598580 0.371133 0.281219 S\n0.660086 0.878867 0.727447 S\n0.089914 0.317361 0.718781 S\n0.151420 0.932639 0.272553 S\n0.682639 0.401420 0.772553 S\n0.121133 0.848580 0.781219 S\n0.628867 0.910086 0.227447 S\n0.067361 0.339914 0.218781 S\n0.378968 0.125000 0.753968 Br\n0.371032 0.625000 0.246032 Br\n0.375000 0.621032 0.746032 Br\n0.875000 0.628968 0.253968 Br\n0.250000 0.750000 0.500000 N\n0.500000 0.500000 0.000000 N\n0.008110 0.508110 0.500000 N\n0.741890 0.741890 0.000000 N\n0.491890 0.991890 0.500000 N\n0.258110 0.258110 0.000000 N\n0.827374 0.625000 0.702374 N\n0.922626 0.125000 0.297626 N\n0.875000 0.172626 0.797626 N\n0.375000 0.077374 0.202374 N\n0.487485 0.964831 0.928305 N\n0.713474 0.285169 0.022654 N\n0.036526 0.559180 0.071695 N\n0.262515 0.690820 0.977346 N\n0.440820 0.512515 0.477346 N\n0.714831 0.737485 0.428305 N\n0.035169 0.963474 0.522654 N\n0.309180 0.286526 0.571695 N\n0.686272 0.497564 0.411477 O\n0.663913 0.752436 0.688708 O\n0.086087 0.274796 0.588523 O\n0.063728 0.975204 0.311292 O\n0.725204 0.313728 0.811292 O\n0.247564 0.936272 0.911477 O\n0.502436 0.913913 0.188708 O\n0.024796 0.336087 0.088523 O\n0.583058 0.367830 0.157250 O\n0.539420 0.882170 0.715228 O\n0.210580 0.425809 0.842750 O\n0.166942 0.824191 0.284772 O\n0.574191 0.416942 0.784772 O\n0.117830 0.833058 0.657250 O\n0.632170 0.789420 0.215228 O\n0.175809 0.460580 0.342750 O\n0.477383 0.326020 0.267935 O\n0.691915 0.923980 0.651363 O\n0.058085 0.209448 0.732065 O\n0.272617 0.040552 0.348637 O\n0.790552 0.522617 0.848637 O\n0.076020 0.727383 0.767935 O\n0.673980 0.941915 0.151363 O\n0.959448 0.308085 0.232065 O\n",
"nsites": 120,
"nelements": 6,
"elements": [
"Ag",
"H",
"S",
"Br",
"N",
"O"
],
"chemical_system": "Ag-Br-H-N-O-S",
"density": 1.8968130522941367,
"density_atomic": 0.0787357676308944,
"volume": 1524.0849693947011,
"volume_molar": 7.648545179912652,
"formula_full": "Ag2 H56 S16 Br4 N18 O24",
"formula_reduced": "AgH28S8Br2(N3O4)3",
"formula_anonymous": "AB2C8D9E12F28",
"energy": -617.4296458199999,
"energy_per_atom": -5.145247048499999,
"energy_above_hull": null,
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"energy_uncorrected": -592.30764582,
"band_gap": 0.0291999999999999,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 11.7684012,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:44.361000Z",
"spacegroup": 122
},
{
"id": "mp-1199681",
"created_at": "2022-09-04T14:46:10.762865Z",
"structure_string": "Al4 Sn4 P4 H72 C24 Cl16\n1.0\n9.193129 0.000000 0.000000\n0.000000 11.357101 0.000000\n0.000000 0.000000 18.888509\nAl Sn P H C Cl\n4 4 4 72 24 16\ndirect\n0.189370 0.750000 0.624629 Al\n0.310630 0.750000 0.124629 Al\n0.810630 0.250000 0.375371 Al\n0.689370 0.250000 0.875371 Al\n0.679316 0.750000 0.802575 Sn\n0.820684 0.750000 0.302575 Sn\n0.320684 0.250000 0.197425 Sn\n0.179316 0.250000 0.697425 Sn\n0.859166 0.750000 0.912439 P\n0.640834 0.750000 0.412438 P\n0.140834 0.250000 0.087561 P\n0.359166 0.250000 0.587561 P\n0.046420 0.628625 0.964481 H\n0.453580 0.871375 0.464481 H\n0.953580 0.128625 0.035519 H\n0.546420 0.371375 0.535519 H\n0.953580 0.371375 0.035519 H\n0.546420 0.128625 0.535519 H\n0.046420 0.871375 0.964481 H\n0.453580 0.628625 0.464481 H\n0.049660 0.622551 0.869805 H\n0.450340 0.877449 0.369805 H\n0.950340 0.122551 0.130195 H\n0.549660 0.377449 0.630195 H\n0.950340 0.377449 0.130195 H\n0.549660 0.122551 0.630195 H\n0.049660 0.877449 0.869805 H\n0.450340 0.622551 0.369805 H\n0.914473 0.541660 0.917844 H\n0.585527 0.958340 0.417844 H\n0.085527 0.041660 0.082156 H\n0.414473 0.458340 0.582156 H\n0.085527 0.458340 0.082156 H\n0.414473 0.041660 0.582156 H\n0.914473 0.958340 0.917844 H\n0.585527 0.541660 0.417844 H\n0.834989 0.750000 0.039449 H\n0.665011 0.750000 0.539449 H\n0.165011 0.250000 0.960551 H\n0.334989 0.250000 0.460551 H\n0.689169 0.671315 0.997385 H\n0.810831 0.828685 0.497385 H\n0.310831 0.171315 0.002615 H\n0.189169 0.328685 0.502615 H\n0.310831 0.328685 0.002615 H\n0.189169 0.171315 0.502615 H\n0.689169 0.828685 0.997385 H\n0.810831 0.671315 0.497385 H\n0.627078 0.538100 0.741199 H\n0.872922 0.961900 0.241199 H\n0.372922 0.038100 0.258801 H\n0.127078 0.461900 0.758801 H\n0.372922 0.461900 0.258801 H\n0.127078 0.038100 0.758801 H\n0.627078 0.961900 0.741199 H\n0.872922 0.538100 0.241199 H\n0.808389 0.538126 0.774951 H\n0.691611 0.961874 0.274951 H\n0.191611 0.038126 0.225049 H\n0.308389 0.461874 0.725049 H\n0.191611 0.461874 0.225049 H\n0.308389 0.038126 0.725049 H\n0.808389 0.961874 0.774951 H\n0.691611 0.538126 0.274951 H\n0.769560 0.612987 0.693906 H\n0.730440 0.887013 0.193906 H\n0.230440 0.112987 0.306094 H\n0.269560 0.387013 0.806094 H\n0.230440 0.387013 0.306094 H\n0.269560 0.112987 0.806094 H\n0.769560 0.887013 0.693906 H\n0.730440 0.612987 0.193906 H\n0.386991 0.750000 0.812737 H\n0.113009 0.750000 0.312737 H\n0.613009 0.250000 0.187263 H\n0.886991 0.250000 0.687263 H\n0.460125 0.829215 0.886725 H\n0.039875 0.670785 0.386725 H\n0.539875 0.329215 0.113275 H\n0.960125 0.170785 0.613275 H\n0.539875 0.170785 0.113275 H\n0.960125 0.329215 0.613275 H\n0.460125 0.670785 0.886725 H\n0.039875 0.829215 0.386725 H\n0.978833 0.623029 0.916469 C\n0.521167 0.876971 0.416469 C\n0.021167 0.123029 0.083531 C\n0.478833 0.376971 0.583531 C\n0.021167 0.376971 0.083531 C\n0.478833 0.123029 0.583531 C\n0.978833 0.876971 0.916469 C\n0.521167 0.623029 0.416469 C\n0.758042 0.750000 0.994663 C\n0.741958 0.750000 0.494663 C\n0.241958 0.250000 0.005337 C\n0.258042 0.250000 0.505337 C\n0.727031 0.589829 0.746227 C\n0.772969 0.910171 0.246227 C\n0.272969 0.089829 0.253773 C\n0.227031 0.410171 0.753773 C\n0.272969 0.410171 0.253773 C\n0.227031 0.089829 0.753773 C\n0.727031 0.910171 0.746227 C\n0.772969 0.589829 0.246227 C\n0.470842 0.750000 0.854003 C\n0.029158 0.750000 0.354003 C\n0.529158 0.250000 0.145997 C\n0.970842 0.250000 0.645997 C\n0.088861 0.750000 0.728272 Cl\n0.411139 0.750000 0.228272 Cl\n0.911139 0.250000 0.271728 Cl\n0.588861 0.250000 0.771728 Cl\n0.424530 0.750000 0.637549 Cl\n0.075470 0.750000 0.137549 Cl\n0.575470 0.250000 0.362451 Cl\n0.924530 0.250000 0.862451 Cl\n0.126468 0.593591 0.567100 Cl\n0.373532 0.906409 0.067100 Cl\n0.873532 0.093591 0.432900 Cl\n0.626468 0.406409 0.932900 Cl\n0.873532 0.406409 0.432900 Cl\n0.626468 0.093591 0.932900 Cl\n0.126468 0.906409 0.567100 Cl\n0.373532 0.593591 0.067100 Cl\n",
"nsites": 124,
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"elements": [
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"Sn",
"P",
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],
"chemical_system": "Al-C-Cl-H-P-Sn",
"density": 1.3764760250449282,
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"volume": 1972.0981229438705,
"volume_molar": 9.577622974919175,
"formula_full": "Al4 Sn4 P4 H72 C24 Cl16",
"formula_reduced": "AlSnPH18(C3Cl2)2",
"formula_anonymous": "ABCD4E6F18",
"energy": -607.75992358,
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"updated_at": "2021-11-28T01:37:19.474000Z",
"spacegroup": 62
},
{
"id": "mp-561491",
"created_at": "2022-09-04T14:43:16.359948Z",
"structure_string": "K1 Na1 Mg2 Si4 O10 F2\n1.0\n4.586468 2.675215 0.000000\n-4.586468 2.675215 0.000000\n0.000000 2.053040 10.224546\nK Na Mg Si O F\n1 1 2 4 10 2\ndirect\n0.500000 0.500000 0.000000 K\n0.000000 0.000000 0.500000 Na\n0.334018 0.665982 0.500000 Mg\n0.665982 0.334018 0.500000 Mg\n0.911040 0.251227 0.772605 Si\n0.748773 0.088960 0.227395 Si\n0.251227 0.911040 0.772605 Si\n0.088960 0.748773 0.227395 Si\n0.322397 0.958959 0.616538 O\n0.051958 0.051958 0.829106 O\n0.060678 0.555511 0.838742 O\n0.939322 0.444489 0.161258 O\n0.677603 0.041041 0.383462 O\n0.948042 0.948042 0.170894 O\n0.958959 0.322397 0.616538 O\n0.444489 0.939322 0.161258 O\n0.041041 0.677603 0.383462 O\n0.555511 0.060678 0.838742 O\n0.405259 0.405259 0.392595 F\n0.594741 0.594741 0.607405 F\n",
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],
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"density": 2.786454496883493,
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"formula_full": "K1 Na1 Mg2 Si4 O10 F2",
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},
{
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"structure_string": "V2 P4 C8 N6 Cl4 F24\n1.0\n4.273200 7.445390 0.000000\n-4.273200 7.445390 0.000000\n0.000000 6.618256 13.223828\nV P C N Cl F\n2 4 8 6 4 24\ndirect\n0.559915 0.440085 0.250000 V\n0.440085 0.559915 0.750000 V\n0.975242 0.224799 0.230898 P\n0.224799 0.975242 0.730898 P\n0.024758 0.775201 0.769102 P\n0.775201 0.024758 0.269102 P\n0.747513 0.841370 0.390988 C\n0.252487 0.158630 0.609012 C\n0.923901 0.798364 0.667933 C\n0.798364 0.923901 0.167933 C\n0.076099 0.201636 0.332067 C\n0.158630 0.252487 0.109012 C\n0.201636 0.076099 0.832067 C\n0.841370 0.747513 0.890988 C\n0.413344 0.787882 0.726371 N\n0.787882 0.413344 0.226371 N\n0.212118 0.586656 0.773629 N\n0.967428 0.032572 0.250000 N\n0.586656 0.212118 0.273629 N\n0.032572 0.967428 0.750000 N\n0.613645 0.447761 0.617735 Cl\n0.447761 0.613645 0.117735 Cl\n0.386355 0.552239 0.382265 Cl\n0.552239 0.386355 0.882265 Cl\n0.230246 0.041062 0.343263 F\n0.177654 0.410344 0.089543 F\n0.041062 0.230246 0.843263 F\n0.798013 0.054002 0.078695 F\n0.739039 0.895198 0.468457 F\n0.325983 0.106255 0.113877 F\n0.589656 0.822346 0.410457 F\n0.879765 0.654301 0.690762 F\n0.674017 0.893745 0.886123 F\n0.106255 0.325983 0.613877 F\n0.410344 0.177654 0.589543 F\n0.822346 0.589656 0.910457 F\n0.260961 0.104802 0.531543 F\n0.769754 0.958938 0.656737 F\n0.893745 0.674017 0.386123 F\n0.104802 0.260961 0.031543 F\n0.345699 0.120235 0.809238 F\n0.958938 0.769754 0.156737 F\n0.945998 0.201987 0.421305 F\n0.654301 0.879765 0.190762 F\n0.120235 0.345699 0.309238 F\n0.895198 0.739039 0.968457 F\n0.054002 0.798013 0.578695 F\n0.201987 0.945998 0.921305 F\n",
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"formula_full": "V2 P4 C8 N6 Cl4 F24",
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},
{
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}