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{
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"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=chemical_system&page=83",
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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"
],
"chemical_system": "Ag-Br-H-N",
"density": 3.695960547725161,
"density_atomic": 0.06520693085374854,
"volume": 184.02951715231907,
"volume_molar": 9.235430469050833,
"formula_full": "Ag2 H6 Br2 N2",
"formula_reduced": "AgH3BrN",
"formula_anonymous": "ABCD3",
"energy": -52.341633,
"energy_per_atom": -4.36180275,
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"total_magnetization": 1.56e-05,
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"updated_at": "2021-11-28T01:38:46.401000Z",
"spacegroup": 11
},
{
"id": "mp-849798",
"created_at": "2022-09-04T14:39:16.122296Z",
"structure_string": "Ag2 H72 S16 Br4 N18 O24\n1.0\n-6.652583 6.652583 8.274276\n6.652583 -6.652583 8.274276\n6.652583 6.652583 -8.274276\nAg H S Br N O\n2 72 16 4 18 24\ndirect\n0.000000 0.000000 0.000000 Ag\n0.750000 0.250000 0.500000 Ag\n0.807026 0.090580 0.103570 H\n0.827892 0.050680 0.222863 H\n0.922183 0.199320 0.277212 H\n0.797498 0.335890 0.021857 H\n0.952502 0.474358 0.038391 H\n0.762990 0.159420 0.216446 H\n0.690118 0.278330 0.048845 H\n0.909420 0.012990 0.716446 H\n0.840580 0.057026 0.603570 H\n0.277444 0.187308 0.006457 H\n0.747910 0.658434 0.007599 H\n0.800680 0.077892 0.722863 H\n0.949320 0.172183 0.777212 H\n0.355029 0.077817 0.277137 H\n0.394971 0.172108 0.222788 H\n0.527418 0.468369 0.068260 H\n0.569149 0.062692 0.590136 H\n0.341566 0.349164 0.089476 H\n0.937308 0.527444 0.506457 H\n0.812692 0.819149 0.090136 H\n0.531631 0.599891 0.059049 H\n0.453456 0.237010 0.396430 H\n0.296544 0.192974 0.283554 H\n0.688536 0.608541 0.332307 H\n0.934369 0.936879 0.396773 H\n0.815631 0.712404 0.502510 H\n0.942974 0.546544 0.783554 H\n0.391459 0.723767 0.079995 H\n0.686879 0.184369 0.896773 H\n0.063121 0.459894 0.997490 H\n0.922108 0.644971 0.722788 H\n0.721670 0.770515 0.411788 H\n0.085890 0.047498 0.521857 H\n0.664110 0.685967 0.461609 H\n0.525642 0.564033 0.478143 H\n0.224358 0.202502 0.538391 H\n0.391274 0.479485 0.451155 H\n0.358726 0.309882 0.588212 H\n0.827817 0.605029 0.777137 H\n0.462404 0.065631 0.002510 H\n0.287596 0.790106 0.103227 H\n0.643772 0.311464 0.920005 H\n0.106228 0.526233 0.167693 H\n0.987010 0.703456 0.896430 H\n0.540106 0.537596 0.603227 H\n0.209894 0.313121 0.497490 H\n0.059882 0.608726 0.088212 H\n0.276233 0.356228 0.667693 H\n0.473767 0.641459 0.579995 H\n0.209158 0.650109 0.431740 H\n0.540842 0.472582 0.940951 H\n0.020988 0.430851 0.493543 H\n0.729012 0.722556 0.909864 H\n0.259689 0.252090 0.910524 H\n0.490311 0.900836 0.492401 H\n0.472556 0.979012 0.409864 H\n0.002090 0.509689 0.410524 H\n0.400109 0.459158 0.931740 H\n0.349891 0.781631 0.559049 H\n0.222582 0.790842 0.440951 H\n0.099164 0.591566 0.589476 H\n0.650836 0.740311 0.992401 H\n0.180851 0.270988 0.993543 H\n0.408434 0.997910 0.507599 H\n0.218369 0.777418 0.568260 H\n0.061464 0.893772 0.420005 H\n0.520515 0.971670 0.911788 H\n0.229485 0.641274 0.951155 H\n0.358541 0.938536 0.832307 H\n0.435967 0.914110 0.961609 H\n0.314033 0.775642 0.978143 H\n0.028330 0.940118 0.548845 H\n0.995996 0.224495 0.057402 S\n0.582906 0.025505 0.271501 S\n0.974495 0.245996 0.557402 S\n0.061406 0.004004 0.228499 S\n0.688594 0.417094 0.442598 S\n0.754004 0.311406 0.728499 S\n0.775505 0.832906 0.771501 S\n0.167094 0.938594 0.942598 S\n0.603697 0.328514 0.229779 S\n0.626082 0.396303 0.724817 S\n0.123918 0.348735 0.270221 S\n0.671486 0.901265 0.275183 S\n0.146303 0.876082 0.224817 S\n0.098735 0.373918 0.770221 S\n0.651265 0.921486 0.775183 S\n0.078514 0.853697 0.729779 S\n0.875000 0.614304 0.239304 Br\n0.385696 0.625000 0.260696 Br\n0.364304 0.125000 0.739304 Br\n0.375000 0.635696 0.760696 Br\n0.831465 0.125000 0.206465 N\n0.875000 0.081465 0.706465 N\n0.264447 0.264447 0.000000 N\n0.500000 0.500000 0.000000 N\n0.735553 0.735553 0.000000 N\n0.375000 0.168535 0.293535 N\n0.723626 0.694656 0.426740 N\n0.305344 0.732084 0.028970 N\n0.918535 0.625000 0.793535 N\n0.703114 0.276374 0.971030 N\n0.046886 0.517916 0.073260 N\n0.482084 0.555344 0.528970 N\n0.267916 0.296886 0.573260 N\n0.014447 0.514447 0.500000 N\n0.485553 0.985553 0.500000 N\n0.250000 0.750000 0.500000 N\n0.026374 0.953114 0.471030 N\n0.444656 0.973626 0.926740 N\n0.693320 0.282722 0.191210 O\n0.481530 0.214964 0.152132 O\n0.573680 0.424053 0.194981 O\n0.687168 0.035036 0.766566 O\n0.575947 0.770928 0.149627 O\n0.252109 0.341512 0.308790 O\n0.497891 0.306680 0.589403 O\n0.964964 0.731530 0.652132 O\n0.785036 0.937168 0.266566 O\n0.079397 0.312832 0.347868 O\n0.670603 0.518470 0.733434 O\n0.717278 0.908488 0.410597 O\n0.621301 0.426320 0.850373 O\n0.128699 0.479072 0.305019 O\n0.056680 0.747891 0.089403 O\n0.268470 0.920603 0.233434 O\n0.229072 0.378699 0.805019 O\n0.520928 0.825947 0.649627 O\n0.176320 0.871301 0.350373 O\n0.062832 0.329397 0.847868 O\n0.091512 0.502109 0.808790 O\n0.658488 0.967278 0.910597 O\n0.174053 0.823680 0.694981 O\n0.032722 0.943320 0.691210 O\n",
"nsites": 136,
"nelements": 6,
"elements": [
"Ag",
"H",
"S",
"Br",
"N",
"O"
],
"chemical_system": "Ag-Br-H-N-O-S",
"density": 1.9919004623972134,
"density_atomic": 0.09284709293079771,
"volume": 1464.7739170613097,
"volume_molar": 6.4860843456763035,
"formula_full": "Ag2 H72 S16 Br4 N18 O24",
"formula_reduced": "AgH36S8Br2(N3O4)3",
"formula_anonymous": "AB2C8D9E12F36",
"energy": -705.6920258499999,
"energy_per_atom": -5.188911954779411,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -680.57002585,
"band_gap": 3.1716,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0002388,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:38.471000Z",
"spacegroup": 122
},
{
"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,
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"elements": [
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"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,
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"band_gap": 0.0291999999999999,
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"updated_at": "2021-11-28T01:36:44.361000Z",
"spacegroup": 122
},
{
"id": "mp-1112464",
"created_at": "2022-09-04T14:42:55.948224Z",
"structure_string": "K2 In1 Ag1 Br6\n1.0\n0.000000 5.544669 5.544669\n5.544669 0.000000 5.544669\n5.544669 5.544669 0.000000\nK In Ag Br\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.000000 0.000000 0.000000 In\n0.500000 0.500000 0.500000 Ag\n0.754783 0.245217 0.245217 Br\n0.245217 0.245217 0.754783 Br\n0.245217 0.754783 0.754783 Br\n0.245217 0.754783 0.245217 Br\n0.754783 0.245217 0.754783 Br\n0.754783 0.754783 0.245217 Br\n",
"nsites": 10,
"nelements": 4,
"elements": [
"K",
"In",
"Ag",
"Br"
],
"chemical_system": "Ag-Br-In-K",
"density": 3.8006477277599005,
"density_atomic": 0.029332098097381566,
"volume": 340.9234473033719,
"volume_molar": 20.530889880453483,
"formula_full": "K2 In1 Ag1 Br6",
"formula_reduced": "K2InAgBr6",
"formula_anonymous": "ABC2D6",
"energy": -31.65259975,
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"energy_uncorrected": -28.44859975,
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"updated_at": "2021-11-28T01:35:57.678000Z",
"spacegroup": 225
},
{
"id": "mp-1111184",
"created_at": "2022-09-04T14:47:59.670679Z",
"structure_string": "Na2 In1 Ag1 Br6\n1.0\n0.000000 5.508324 5.508324\n5.508324 0.000000 5.508324\n5.508324 5.508324 0.000000\nNa In Ag Br\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Na\n0.250000 0.250000 0.250000 Na\n0.000000 0.000000 0.000000 In\n0.500000 0.500000 0.500000 Ag\n0.754300 0.245700 0.245700 Br\n0.245700 0.245700 0.754300 Br\n0.245700 0.754300 0.754300 Br\n0.245700 0.754300 0.245700 Br\n0.754300 0.245700 0.754300 Br\n0.754300 0.754300 0.245700 Br\n",
"nsites": 10,
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"elements": [
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],
"chemical_system": "Ag-Br-In-Na",
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"volume": 334.26309368973085,
"volume_molar": 20.12979401072627,
"formula_full": "Na2 In1 Ag1 Br6",
"formula_reduced": "Na2InAgBr6",
"formula_anonymous": "ABC2D6",
"energy": -30.117810670000004,
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"updated_at": "2021-11-28T01:38:28.525000Z",
"spacegroup": 225
},
{
"id": "mp-1111729",
"created_at": "2022-09-04T14:44:15.947104Z",
"structure_string": "Rb2 In1 Ag1 Br6\n1.0\n0.000000 5.568617 5.568617\n5.568617 0.000000 5.568617\n5.568617 5.568617 0.000000\nRb In Ag Br\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.000000 0.000000 0.000000 In\n0.500000 0.500000 0.500000 Ag\n0.755298 0.244702 0.244702 Br\n0.244702 0.244702 0.755298 Br\n0.244702 0.755298 0.755298 Br\n0.244702 0.755298 0.244702 Br\n0.755298 0.244702 0.755298 Br\n0.755298 0.755298 0.244702 Br\n",
"nsites": 10,
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"elements": [
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"In",
"Ag",
"Br"
],
"chemical_system": "Ag-Br-In-Rb",
"density": 4.197725954359151,
"density_atomic": 0.028955292583495766,
"volume": 345.3600052965758,
"volume_molar": 20.798065647703254,
"formula_full": "Rb2 In1 Ag1 Br6",
"formula_reduced": "Rb2InAgBr6",
"formula_anonymous": "ABC2D6",
"energy": -31.75493008,
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"updated_at": "2021-11-28T01:36:35.628000Z",
"spacegroup": 225
},
{
"id": "mp-1224043",
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"structure_string": "In4 Ag2 S6 Br2\n1.0\n6.727756 -3.962407 0.000000\n6.727756 3.962407 0.000000\n4.394041 0.000000 6.454129\nIn Ag S Br\n4 2 6 2\ndirect\n0.000000 0.000000 0.000000 In\n0.000000 0.500000 0.000000 In\n0.500000 0.000000 0.000000 In\n0.000000 0.000000 0.500000 In\n0.580533 0.580533 0.580533 Ag\n0.419467 0.419467 0.419467 Ag\n0.241074 0.792182 0.241074 S\n0.792182 0.241074 0.241074 S\n0.241074 0.241074 0.792182 S\n0.758926 0.207818 0.758926 S\n0.207818 0.758926 0.758926 S\n0.758926 0.758926 0.207818 S\n0.261673 0.261673 0.261673 Br\n0.738327 0.738327 0.738327 Br\n",
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"elements": [
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],
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"formula_full": "In4 Ag2 S6 Br2",
"formula_reduced": "In2AgS3Br",
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"spacegroup": 166
},
{
"id": "mp-1223994",
"created_at": "2022-09-04T14:40:14.583515Z",
"structure_string": "In4 Ag2 Se6 Br2\n1.0\n7.023675 -4.123758 0.000000\n7.023675 4.123758 0.000000\n4.602523 0.000000 6.719686\nIn Ag Se Br\n4 2 6 2\ndirect\n0.000000 0.000000 0.000000 In\n0.000000 0.500000 0.000000 In\n0.500000 0.000000 0.000000 In\n0.000000 0.000000 0.500000 In\n0.591740 0.591740 0.591740 Ag\n0.408260 0.408260 0.408260 Ag\n0.241380 0.787316 0.241380 Se\n0.787316 0.241380 0.241380 Se\n0.241380 0.241380 0.787316 Se\n0.758620 0.212684 0.758620 Se\n0.212684 0.758620 0.758620 Se\n0.758620 0.758620 0.212684 Se\n0.255715 0.255715 0.255715 Br\n0.744285 0.744285 0.744285 Br\n",
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"elements": [
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],
"chemical_system": "Ag-Br-In-Se",
"density": 5.582280136918936,
"density_atomic": 0.035965945481710844,
"volume": 389.2571100937464,
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"formula_full": "In4 Ag2 Se6 Br2",
"formula_reduced": "In2AgSe3Br",
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},
{
"id": "mp-1223756",
"created_at": "2022-09-04T14:45:12.837481Z",
"structure_string": "In2 Ag1 Te3 Br1\n1.0\n4.300707 0.000000 0.000000\n0.000000 4.300707 0.000000\n0.000000 0.000000 11.705470\nIn Ag Te Br\n2 1 3 1\ndirect\n0.500000 0.500000 0.735813 In\n0.500000 0.500000 0.264187 In\n0.000000 0.000000 0.000000 Ag\n0.000000 0.000000 0.760412 Te\n0.000000 0.000000 0.239588 Te\n0.500000 0.500000 0.000000 Te\n0.500000 0.500000 0.500000 Br\n",
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"elements": [
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"Ag",
"Te",
"Br"
],
"chemical_system": "Ag-Br-In-Te",
"density": 6.137387253693651,
"density_atomic": 0.03233176936602494,
"volume": 216.50531774966146,
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"formula_full": "In2 Ag1 Te3 Br1",
"formula_reduced": "In2AgTe3Br",
"formula_anonymous": "ABC2D3",
"energy": -23.13459077,
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"energy_above_hull": null,
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"energy_uncorrected": -21.33459077,
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"total_magnetization": 7.3e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:52.840000Z",
"spacegroup": 123
},
{
"id": "mp-1229151",
"created_at": "2022-09-04T14:39:39.912106Z",
"structure_string": "Ag15 S5 I4 Br1\n1.0\n4.936213 0.027121 4.954583\n-4.911428 4.955389 4.957660\n-0.028437 -9.849805 4.868269\nAg S I Br\n15 5 4 1\ndirect\n0.274470 0.243898 0.867244 Ag\n0.678525 0.645865 0.064185 Ag\n0.078452 0.045056 0.260539 Ag\n0.476349 0.444328 0.465502 Ag\n0.876763 0.845325 0.666804 Ag\n0.446177 0.055428 0.012231 Ag\n0.844615 0.455417 0.211787 Ag\n0.242842 0.858159 0.413094 Ag\n0.643025 0.257036 0.613212 Ag\n0.045263 0.660816 0.815230 Ag\n0.395176 0.885954 0.750319 Ag\n0.801683 0.281045 0.949012 Ag\n0.197913 0.685577 0.148558 Ag\n0.599669 0.084977 0.346947 Ag\n0.997893 0.484152 0.549739 Ag\n0.844585 0.304948 0.383878 S\n0.242109 0.707877 0.587105 S\n0.641696 0.106345 0.787757 S\n0.042289 0.507010 0.985703 S\n0.442955 0.907062 0.184421 S\n0.395504 0.400709 0.202457 I\n0.795071 0.800256 0.400890 I\n0.194645 0.199458 0.602439 I\n0.595867 0.598962 0.800504 I\n0.008462 0.001340 0.996441 Br\n",
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"elements": [
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"I",
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"chemical_system": "Ag-Br-I-S",
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"formula_full": "Ag15 S5 I4 Br1",
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"energy": -77.99784024,
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"updated_at": "2021-11-28T01:34:38.814000Z",
"spacegroup": 1
},
{
"id": "mp-1229171",
"created_at": "2022-09-04T14:42:42.882179Z",
"structure_string": "Ag6 S2 I1 Br1\n1.0\n-4.847918 0.000000 -5.037952\n4.847918 -4.963439 0.000000\n-4.847918 -4.963439 0.000000\nAg S I Br\n6 2 1 1\ndirect\n0.985740 0.992870 0.507130 Ag\n0.985740 0.492870 0.007130 Ag\n0.521510 0.053807 0.946193 Ag\n0.521510 0.467703 0.532297 Ag\n0.327964 0.898013 0.570049 Ag\n0.327964 0.429951 0.101987 Ag\n0.490824 0.245412 0.254588 S\n0.490824 0.745412 0.754588 S\n0.990338 0.995169 0.004831 I\n0.973589 0.486795 0.513205 Br\n",
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],
"chemical_system": "Ag-Br-I-S",
"density": 6.288392755380496,
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"volume": 242.44988095539424,
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"formula_full": "Ag6 S2 I1 Br1",
"formula_reduced": "Ag6S2IBr",
"formula_anonymous": "ABC2D6",
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"spacegroup": 42
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{
"id": "mp-998553",
"created_at": "2022-09-04T14:44:01.193018Z",
"structure_string": "K2 Ag2 Br6\n1.0\n6.540504 -3.835873 0.000000\n6.540504 3.835873 0.000000\n4.290842 0.000000 6.251463\nK Ag Br\n2 2 6\ndirect\n0.268153 0.268153 0.268153 K\n0.768153 0.768153 0.768153 K\n0.003031 0.003031 0.003031 Ag\n0.503031 0.503031 0.503031 Ag\n0.809491 0.251628 0.696197 Br\n0.696197 0.809491 0.251628 Br\n0.251628 0.696197 0.809491 Br\n0.309491 0.196197 0.751628 Br\n0.196197 0.751628 0.309491 Br\n0.751628 0.309491 0.196197 Br\n",
"nsites": 10,
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"elements": [
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"Ag",
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],
"chemical_system": "Ag-Br-K",
"density": 4.093945171863551,
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"volume": 313.6801928258402,
"volume_molar": 18.890262748211523,
"formula_full": "K2 Ag2 Br6",
"formula_reduced": "KAgBr3",
"formula_anonymous": "ABC3",
"energy": -29.55902001,
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"updated_at": "2021-11-28T01:36:25.381000Z",
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]
}