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"results": [
{
"id": "mp-708015",
"created_at": "2022-09-04T14:44:49.827213Z",
"structure_string": "Na2 Cu1 H20 C12 N12 O18\n1.0\n-6.861703 0.000000 0.000000\n3.387752 9.936996 0.000000\n-1.103310 -4.707026 -9.370698\nNa Cu H C N O\n2 1 20 12 12 18\ndirect\n0.757345 0.463866 0.397086 Na\n0.242655 0.536134 0.602914 Na\n0.000000 0.000000 0.000000 Cu\n0.122254 0.863155 0.367323 H\n0.877746 0.136845 0.632677 H\n0.773249 0.508011 0.012856 H\n0.226751 0.491989 0.987144 H\n0.697718 0.881873 0.560302 H\n0.302282 0.118127 0.439698 H\n0.336846 0.532987 0.212277 H\n0.663154 0.467013 0.787723 H\n0.698251 0.114357 0.127407 H\n0.301749 0.885643 0.872593 H\n0.683529 0.974546 0.165494 H\n0.316471 0.025454 0.834506 H\n0.082686 0.294908 0.322940 H\n0.917314 0.705092 0.677060 H\n0.928600 0.240767 0.419971 H\n0.071400 0.759233 0.580029 H\n0.428181 0.182678 0.180461 H\n0.571819 0.817322 0.819539 H\n0.560674 0.269013 0.096572 H\n0.439326 0.730987 0.903428 H\n0.099098 0.914561 0.199633 C\n0.900902 0.085439 0.800367 C\n0.945814 0.670512 0.198586 C\n0.054186 0.329488 0.801414 C\n0.895126 0.710219 0.995750 C\n0.104874 0.289781 0.004250 C\n0.675478 0.934858 0.392428 C\n0.324522 0.065142 0.607572 C\n0.513414 0.693814 0.395507 C\n0.486586 0.306186 0.604493 C\n0.471100 0.734347 0.191910 C\n0.528900 0.265653 0.808090 C\n0.008199 0.857884 0.068446 N\n0.991801 0.142116 0.931554 N\n0.063105 0.819636 0.262906 N\n0.936895 0.180364 0.737094 N\n0.870334 0.619322 0.062522 N\n0.129666 0.380678 0.937478 N\n0.594737 0.879042 0.258750 N\n0.405263 0.120958 0.741250 N\n0.636844 0.840407 0.457275 N\n0.363156 0.159593 0.542725 N\n0.428774 0.645489 0.263229 N\n0.571226 0.354511 0.736771 N\n0.209215 0.049540 0.263716 O\n0.790785 0.950460 0.736284 O\n0.910157 0.588394 0.258714 O\n0.089843 0.411606 0.741286 O\n0.813788 0.657818 0.874166 O\n0.186212 0.342182 0.125834 O\n0.786893 0.069511 0.460364 O\n0.213107 0.930489 0.539636 O\n0.482506 0.610365 0.454434 O\n0.517494 0.389635 0.545566 O\n0.392730 0.676686 0.067545 O\n0.607270 0.323314 0.932455 O\n0.745352 0.025257 0.101459 O\n0.254648 0.974743 0.898541 O\n0.003819 0.331264 0.407483 O\n0.996181 0.668736 0.592517 O\n0.568120 0.244955 0.175741 O\n0.431880 0.755045 0.824259 O\n",
"nsites": 65,
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"density_atomic": 0.10173125069284711,
"volume": 638.9383749566962,
"volume_molar": 5.919656663007513,
"formula_full": "Na2 Cu1 H20 C12 N12 O18",
"formula_reduced": "Na2CuH20C12(N2O3)6",
"formula_anonymous": "AB2C12D12E18F20",
"energy": -442.9086161,
"energy_per_atom": -6.81397870923077,
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"energy_uncorrected": -426.2106161,
"band_gap": 0.8796999999999999,
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"is_magnetic": true,
"total_magnetization": 0.7875294,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:45.623000Z",
"spacegroup": 2
},
{
"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,
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"updated_at": "2021-11-28T01:36:44.361000Z",
"spacegroup": 122
},
{
"id": "mp-1016226",
"created_at": "2022-09-04T14:46:01.502593Z",
"structure_string": "Rb1 Mg3\n1.0\n3.332475 0.000000 0.000000\n0.000000 5.219822 0.000000\n0.000000 0.000000 7.971050\nRb Mg\n1 3\ndirect\n0.000000 0.000000 0.133379 Rb\n0.500000 0.000000 0.653062 Mg\n0.500000 0.500000 0.439873 Mg\n0.000000 0.500000 0.773686 Mg\n",
"nsites": 4,
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"elements": [
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],
"chemical_system": "Mg-Rb",
"density": 1.8967888457040059,
"density_atomic": 0.02884840885443343,
"volume": 138.65582743865193,
"volume_molar": 20.875122750745806,
"formula_full": "Rb1 Mg3",
"formula_reduced": "RbMg3",
"formula_anonymous": "AB3",
"energy": -4.8370396,
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"updated_at": "2021-11-28T01:37:21.025000Z",
"spacegroup": 25
},
{
"id": "mp-1197885",
"created_at": "2022-09-04T14:45:15.828913Z",
"structure_string": "Ca4 S4 O24\n1.0\n18.228245 0.000000 0.000000\n0.000000 5.734977 0.000000\n0.000000 3.657150 5.632388\nCa S O\n4 4 24\ndirect\n0.307050 0.752285 0.994496 Ca\n0.692950 0.247715 0.005504 Ca\n0.807050 0.247715 0.505504 Ca\n0.192950 0.752285 0.494496 Ca\n0.824619 0.748422 0.005340 S\n0.175381 0.251578 0.994660 S\n0.324619 0.251578 0.494660 S\n0.675381 0.748422 0.505340 S\n0.867935 0.673197 0.218740 O\n0.132065 0.326803 0.781260 O\n0.367935 0.326803 0.281260 O\n0.632065 0.673197 0.718740 O\n0.777291 0.497842 0.078439 O\n0.222709 0.502158 0.921561 O\n0.277291 0.502158 0.421561 O\n0.722709 0.497842 0.578439 O\n0.630842 0.826441 0.294213 O\n0.369158 0.173559 0.705787 O\n0.130842 0.173559 0.205787 O\n0.869158 0.826441 0.794213 O\n0.478053 0.942389 0.082853 O\n0.521947 0.057611 0.917147 O\n0.978053 0.057611 0.417147 O\n0.021947 0.942389 0.582853 O\n0.724276 0.995491 0.430886 O\n0.275724 0.004509 0.569114 O\n0.224276 0.004509 0.069114 O\n0.775724 0.995491 0.930886 O\n0.521269 0.442218 0.084745 O\n0.478731 0.557782 0.915255 O\n0.021269 0.557782 0.415255 O\n0.978731 0.442218 0.584745 O\n",
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"elements": [
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"formula_full": "Ca4 S4 O24",
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"spacegroup": 14
},
{
"id": "mp-723034",
"created_at": "2022-09-04T14:45:16.602654Z",
"structure_string": "Na8 Mn4 H32 N16\n1.0\n14.408472 0.000000 0.000000\n0.000000 6.398620 0.000000\n0.000000 3.025955 6.267604\nNa Mn H N\n8 4 32 16\ndirect\n0.558822 0.249357 0.457784 Na\n0.058822 0.750643 0.042216 Na\n0.441178 0.750643 0.542216 Na\n0.941178 0.249357 0.957784 Na\n0.646282 0.783572 0.357350 Na\n0.146282 0.216428 0.142650 Na\n0.353718 0.216428 0.642650 Na\n0.853718 0.783572 0.857350 Na\n0.617383 0.751783 0.830361 Mn\n0.117383 0.248217 0.669639 Mn\n0.382617 0.248217 0.169639 Mn\n0.882617 0.751783 0.330361 Mn\n0.666998 0.384295 0.155433 H\n0.166998 0.615705 0.344567 H\n0.333002 0.615705 0.844567 H\n0.833002 0.384295 0.655433 H\n0.717939 0.599354 0.172611 H\n0.217939 0.400646 0.327389 H\n0.282061 0.400646 0.827389 H\n0.782061 0.599354 0.672611 H\n0.638062 0.388613 0.756683 H\n0.138062 0.611387 0.743317 H\n0.361938 0.611387 0.243317 H\n0.861938 0.388613 0.256683 H\n0.527880 0.415517 0.778355 H\n0.027880 0.584483 0.721645 H\n0.472120 0.584483 0.221645 H\n0.972120 0.415517 0.278355 H\n0.778604 0.152009 0.152529 H\n0.278604 0.847991 0.347471 H\n0.221396 0.847991 0.847471 H\n0.721396 0.152009 0.652529 H\n0.758698 0.001368 0.020951 H\n0.258698 0.998632 0.479049 H\n0.241302 0.998632 0.979049 H\n0.741302 0.001368 0.520951 H\n0.495017 0.951652 0.157955 H\n0.995017 0.048348 0.342045 H\n0.504983 0.048348 0.842045 H\n0.004983 0.951652 0.657955 H\n0.551268 0.185678 0.107834 H\n0.051268 0.814322 0.392166 H\n0.448732 0.814322 0.892166 H\n0.948732 0.185678 0.607834 H\n0.655006 0.553635 0.128036 N\n0.155006 0.446365 0.371964 N\n0.344994 0.446365 0.871964 N\n0.844994 0.553635 0.628036 N\n0.586605 0.512450 0.711479 N\n0.086605 0.487550 0.788521 N\n0.413395 0.487550 0.288521 N\n0.913395 0.512450 0.211479 N\n0.708357 0.992917 0.655594 N\n0.208357 0.007083 0.844406 N\n0.291643 0.007083 0.344406 N\n0.791643 0.992917 0.155594 N\n0.505463 0.072485 0.217648 N\n0.005463 0.927515 0.282352 N\n0.494537 0.927515 0.782352 N\n0.994537 0.072485 0.717648 N\n",
"nsites": 60,
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"elements": [
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"Mn",
"H",
"N"
],
"chemical_system": "H-Mn-N-Na",
"density": 1.8967410361470045,
"density_atomic": 0.10383540359998071,
"volume": 577.8375960394605,
"volume_molar": 5.799698899616083,
"formula_full": "Na8 Mn4 H32 N16",
"formula_reduced": "Na2Mn(H2N)4",
"formula_anonymous": "AB2C4D8",
"energy": -311.25345826,
"energy_per_atom": -5.187557637666667,
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"energy_uncorrected": -305.47745826,
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"updated_at": "2021-11-28T01:36:59.902000Z",
"spacegroup": 14
},
{
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