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{
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"results": [
{
"id": "mp-1102571",
"created_at": "2022-09-04T14:48:16.116316Z",
"structure_string": "Ag2 H6 Br2 N2\n1.0\n6.128634 0.000000 0.000000\n0.000000 4.374966 0.000000\n0.000000 0.933854 6.863555\nAg H Br N\n2 6 2 2\ndirect\n0.750000 0.326646 0.032164 Ag\n0.250000 0.673354 0.967836 Ag\n0.750000 0.366539 0.425126 H\n0.250000 0.633461 0.574874 H\n0.884730 0.668588 0.311822 H\n0.384730 0.331412 0.688178 H\n0.115270 0.331412 0.688178 H\n0.615270 0.668588 0.311822 H\n0.750000 0.982431 0.766387 Br\n0.250000 0.017569 0.233613 Br\n0.750000 0.530974 0.304829 N\n0.250000 0.469026 0.695171 N\n",
"nsites": 12,
"nelements": 4,
"elements": [
"Ag",
"H",
"Br",
"N"
],
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"density": 3.695960547725161,
"density_atomic": 0.06520693085374854,
"volume": 184.02951715231907,
"volume_molar": 9.235430469050833,
"formula_full": "Ag2 H6 Br2 N2",
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"updated_at": "2021-11-28T01:38:46.401000Z",
"spacegroup": 11
},
{
"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,
"is_stable": 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-1202475",
"created_at": "2022-09-04T14:39:34.577140Z",
"structure_string": "Ag2 H48 C18 S6 N12 Cl2 O8\n1.0\n10.036843 0.000000 0.000000\n-1.058948 10.236707 0.000000\n-2.988439 -0.476201 10.505488\nAg H C S N Cl O\n2 48 18 6 12 2 8\ndirect\n0.533361 0.152745 0.451142 Ag\n0.466639 0.847255 0.548858 Ag\n0.746808 0.886358 0.735680 H\n0.253192 0.113642 0.264320 H\n0.255957 0.278854 0.715753 H\n0.744043 0.721146 0.284247 H\n0.590539 0.119473 0.223424 H\n0.409461 0.880527 0.776576 H\n0.921142 0.203701 0.808320 H\n0.078858 0.796299 0.191680 H\n0.478524 0.505057 0.607896 H\n0.521476 0.494943 0.392104 H\n0.845175 0.329283 0.139999 H\n0.154825 0.670717 0.860001 H\n0.002638 0.015440 0.898586 H\n0.997362 0.984560 0.101414 H\n0.006161 0.030130 0.737578 H\n0.993839 0.969870 0.262422 H\n0.980050 0.872014 0.798609 H\n0.019950 0.127986 0.201391 H\n0.826837 0.394615 0.832127 H\n0.173163 0.605385 0.167873 H\n0.654177 0.314666 0.774045 H\n0.345823 0.685334 0.225955 H\n0.750703 0.360696 0.664482 H\n0.249297 0.639304 0.335518 H\n0.167599 0.072194 0.640503 H\n0.832401 0.927806 0.359497 H\n0.236603 0.087681 0.507861 H\n0.763397 0.912319 0.492139 H\n0.077470 0.154244 0.504952 H\n0.922530 0.845756 0.495048 H\n0.500694 0.552089 0.817200 H\n0.499306 0.447911 0.182800 H\n0.462505 0.382707 0.838231 H\n0.537495 0.617293 0.161769 H\n0.324433 0.483458 0.794332 H\n0.675567 0.516542 0.205668 H\n0.536102 0.124962 0.005506 H\n0.463898 0.875038 0.994494 H\n0.717890 0.119853 0.025021 H\n0.282110 0.880147 0.974979 H\n0.645600 0.272883 0.015579 H\n0.354400 0.727117 0.984421 H\n0.936417 0.503087 0.338816 H\n0.063583 0.496913 0.661184 H\n0.021819 0.365563 0.403851 H\n0.978181 0.634437 0.596149 H\n0.049925 0.431585 0.262333 H\n0.950075 0.568415 0.737667 H\n0.740115 0.081503 0.744524 C\n0.259885 0.918497 0.255476 C\n0.956869 0.973421 0.801120 C\n0.043131 0.026579 0.198880 C\n0.758590 0.324229 0.760106 C\n0.241410 0.675771 0.239894 C\n0.343341 0.339174 0.575052 C\n0.656659 0.660826 0.424948 C\n0.181112 0.137043 0.565218 C\n0.818888 0.862957 0.434782 C\n0.425844 0.465830 0.780901 C\n0.574156 0.534170 0.219099 C\n0.763663 0.247659 0.276522 C\n0.236337 0.752341 0.723478 C\n0.640246 0.173919 0.052049 C\n0.359754 0.826081 0.947951 C\n0.972719 0.410998 0.315255 C\n0.027281 0.589002 0.684745 C\n0.560061 0.067840 0.687361 S\n0.439939 0.932160 0.312639 S\n0.351852 0.318630 0.420237 S\n0.648148 0.681370 0.579763 S\n0.775557 0.240994 0.435367 S\n0.224443 0.759006 0.564633 S\n0.806657 0.973877 0.760828 N\n0.193343 0.026123 0.239172 N\n0.814934 0.198877 0.775006 N\n0.185066 0.801123 0.224994 N\n0.262231 0.257261 0.626006 N\n0.737769 0.742739 0.373994 N\n0.418714 0.441441 0.648006 N\n0.581286 0.558559 0.351994 N\n0.658755 0.177539 0.188567 N\n0.341245 0.822461 0.811433 N\n0.859610 0.321897 0.235439 N\n0.140390 0.678103 0.764561 N\n0.819379 0.676062 0.012120 Cl\n0.180621 0.323938 0.987880 Cl\n0.859229 0.728792 0.145915 O\n0.140771 0.271208 0.854085 O\n0.776312 0.535915 0.009423 O\n0.223688 0.464085 0.990577 O\n0.940974 0.699619 0.963067 O\n0.059026 0.300381 0.036933 O\n0.704777 0.742394 0.936811 O\n0.295223 0.257606 0.063189 O\n",
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"formula_full": "Ag2 H48 C18 S6 N12 Cl2 O8",
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"energy": -532.4970723399999,
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"updated_at": "2021-11-28T01:34:43.639000Z",
"spacegroup": 2
},
{
"id": "mp-555477",
"created_at": "2022-09-04T14:42:50.124635Z",
"structure_string": "Ag2 H3 I1 O6\n1.0\n4.522909 -3.005022 0.000000\n4.522909 3.005022 0.000000\n2.526372 0.000000 4.806694\nAg H I O\n2 3 1 6\ndirect\n0.616359 0.616359 0.616359 Ag\n0.383641 0.383641 0.383641 Ag\n0.000000 0.000000 0.500000 H\n0.000000 0.500000 0.000000 H\n0.500000 0.000000 0.000000 H\n0.000000 0.000000 0.000000 I\n0.841327 0.368132 0.046970 O\n0.046970 0.841327 0.368132 O\n0.158673 0.631868 0.953030 O\n0.953030 0.158673 0.631868 O\n0.631868 0.953030 0.158673 O\n0.368132 0.046970 0.841327 O\n",
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],
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"volume": 130.6597962831448,
"volume_molar": 6.557097374083523,
"formula_full": "Ag2 H3 I1 O6",
"formula_reduced": "Ag2H3IO6",
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"energy": -56.64162307,
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"updated_at": "2021-11-28T01:36:08.025000Z",
"spacegroup": 148
},
{
"id": "mp-996958",
"created_at": "2022-09-04T14:47:46.971663Z",
"structure_string": "Ag2 H2 O4\n1.0\n3.694166 4.238155 0.000000\n-3.694166 4.238155 0.000000\n0.000000 1.736699 3.543196\nAg H O\n2 2 4\ndirect\n0.993090 0.492900 0.823410 Ag\n0.492900 0.993090 0.823410 Ag\n0.021810 0.021810 0.239080 H\n0.966370 0.966370 0.789950 H\n0.108505 0.108505 0.961520 O\n0.385840 0.561090 0.271450 O\n0.879760 0.879760 0.676220 O\n0.561090 0.385840 0.271450 O\n",
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],
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"density": 4.216910870486556,
"density_atomic": 0.0721060277810094,
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"formula_full": "Ag2 H2 O4",
"formula_reduced": "AgHO2",
"formula_anonymous": "ABC2",
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{
"id": "mp-1200476",
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"structure_string": "Ag2 H28 C6 S6 N12 Cl2 O2\n1.0\n6.263995 0.000000 0.000000\n-2.099613 9.911528 0.000000\n-0.371404 -2.191343 11.121255\nAg H C S N Cl O\n2 28 6 6 12 2 2\ndirect\n0.372493 0.464932 0.613918 Ag\n0.627507 0.535068 0.386082 Ag\n0.822771 0.164015 0.570464 H\n0.177229 0.835985 0.429536 H\n0.680267 0.291646 0.625003 H\n0.319733 0.708354 0.374997 H\n0.728853 0.037194 0.368419 H\n0.271147 0.962806 0.631581 H\n0.505739 0.068395 0.287818 H\n0.494261 0.931605 0.712182 H\n0.981044 0.267674 0.876444 H\n0.018956 0.732326 0.123556 H\n0.088133 0.414730 0.819280 H\n0.911867 0.585270 0.180720 H\n0.200818 0.126208 0.918279 H\n0.799182 0.873792 0.081721 H\n0.475898 0.154912 0.884350 H\n0.524102 0.845088 0.115650 H\n0.018831 0.845998 0.902226 H\n0.981169 0.154002 0.097774 H\n0.843212 0.765043 0.774297 H\n0.156788 0.234957 0.225703 H\n0.337516 0.775899 0.935435 H\n0.662484 0.224101 0.064565 H\n0.395423 0.630944 0.841950 H\n0.604577 0.369056 0.158050 H\n0.943142 0.041996 0.712949 H\n0.056858 0.958004 0.287051 H\n0.892122 0.938398 0.592453 H\n0.107878 0.061602 0.407547 H\n0.580798 0.190210 0.453880 C\n0.419202 0.809790 0.546120 C\n0.311957 0.304730 0.855686 C\n0.688043 0.695270 0.144314 C\n0.111458 0.683843 0.793589 C\n0.888542 0.316157 0.206411 C\n0.375614 0.277574 0.433326 S\n0.624386 0.722426 0.566674 S\n0.536456 0.408763 0.810887 S\n0.463544 0.591237 0.189113 S\n0.034457 0.556765 0.668200 S\n0.965543 0.443235 0.331800 S\n0.711585 0.221568 0.554525 N\n0.288415 0.778432 0.445475 N\n0.603759 0.088327 0.365334 N\n0.396241 0.911673 0.634666 N\n0.115572 0.337405 0.860261 N\n0.884428 0.662595 0.139739 N\n0.332869 0.188598 0.892033 N\n0.667131 0.811402 0.107967 N\n0.977273 0.768384 0.828888 N\n0.022727 0.231616 0.171112 N\n0.301445 0.702587 0.858875 N\n0.698555 0.297413 0.141125 N\n0.228758 0.946700 0.104918 Cl\n0.771242 0.053300 0.895082 Cl\n0.985742 0.028424 0.629266 O\n0.014258 0.971576 0.370734 O\n",
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"elements": [
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],
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"formula_full": "Ag2 H28 C6 S6 N12 Cl2 O2",
"formula_reduced": "AgH14C3S3N6ClO",
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