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{
"count": 146323,
"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=nelements&page=12178",
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"results": [
{
"id": "mp-720410",
"created_at": "2022-09-04T14:48:23.350874Z",
"structure_string": "K4 Na2 Ca4 Ti2 Si14 H2 O40\n1.0\n7.144030 0.000000 0.000000\n-1.655677 10.404315 0.000000\n-0.142210 -0.554322 12.324510\nK Na Ca Ti Si H O\n4 2 4 2 14 2 40\ndirect\n0.221469 0.340097 0.095135 K\n0.778531 0.659903 0.904865 K\n0.728671 0.450454 0.351211 K\n0.271329 0.549546 0.648789 K\n0.611023 0.977687 0.109214 Na\n0.388977 0.022313 0.890786 Na\n0.089763 0.880319 0.407016 Ca\n0.910237 0.119681 0.592984 Ca\n0.590209 0.874168 0.419990 Ca\n0.409791 0.125832 0.580010 Ca\n0.102299 0.987185 0.100127 Ti\n0.897701 0.012815 0.899873 Ti\n0.126232 0.869304 0.692465 Si\n0.873768 0.130696 0.307535 Si\n0.574981 0.871292 0.701259 Si\n0.425019 0.128708 0.298741 Si\n0.804046 0.685145 0.586129 Si\n0.195954 0.314855 0.413871 Si\n0.003728 0.316163 0.817035 Si\n0.996272 0.683837 0.182965 Si\n0.431838 0.310006 0.812103 Si\n0.568162 0.689994 0.187897 Si\n0.734031 0.397670 0.649622 Si\n0.265969 0.602330 0.350378 Si\n0.719857 0.275538 0.988681 Si\n0.280143 0.724462 0.011319 Si\n0.300036 0.741024 0.829812 H\n0.699964 0.258976 0.170188 H\n0.003485 0.724581 0.658231 O\n0.996515 0.275419 0.341769 O\n0.051045 0.920987 0.806581 O\n0.948955 0.079013 0.193419 O\n0.128229 0.965187 0.593660 O\n0.871771 0.034813 0.406340 O\n0.341053 0.833718 0.719697 O\n0.658947 0.166282 0.280303 O\n0.665981 0.918053 0.819452 O\n0.334019 0.081947 0.180548 O\n0.618102 0.969479 0.604028 O\n0.381898 0.030521 0.395972 O\n0.632062 0.728155 0.662313 O\n0.367938 0.271845 0.337687 O\n0.814520 0.744206 0.468547 O\n0.185480 0.255794 0.531453 O\n0.761535 0.526270 0.575639 O\n0.238465 0.473730 0.424361 O\n0.931882 0.408038 0.723612 O\n0.068118 0.591962 0.276388 O\n0.911194 0.356390 0.933698 O\n0.088806 0.643610 0.066302 O\n0.942020 0.165806 0.784366 O\n0.057980 0.834194 0.215634 O\n0.232134 0.368149 0.829132 O\n0.767866 0.631851 0.170868 O\n0.409057 0.168279 0.760365 O\n0.590943 0.831721 0.239635 O\n0.532929 0.327083 0.935041 O\n0.467071 0.672917 0.064959 O\n0.560308 0.416899 0.734585 O\n0.439692 0.583101 0.265415 O\n0.696394 0.269099 0.573657 O\n0.303606 0.730901 0.426343 O\n0.727425 0.326690 0.116772 O\n0.272575 0.673310 0.883228 O\n0.711754 0.121847 0.971385 O\n0.288246 0.878153 0.028615 O\n0.117990 0.097952 0.986488 O\n0.882010 0.902048 0.013512 O\n",
"nsites": 68,
"nelements": 7,
"elements": [
"K",
"Na",
"Ca",
"Ti",
"Si",
"H",
"O"
],
"chemical_system": "Ca-H-K-Na-O-Si-Ti",
"density": 2.707442201742065,
"density_atomic": 0.0742305176554341,
"volume": 916.0652808006115,
"volume_molar": 8.112755979897363,
"formula_full": "K4 Na2 Ca4 Ti2 Si14 H2 O40",
"formula_reduced": "K2NaCa2TiSi7HO20",
"formula_anonymous": "ABCD2E2F7G20",
"energy": -524.99693426,
"energy_per_atom": -7.720543150882353,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -497.51693426,
"band_gap": 3.4517,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002934,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:16.058000Z",
"spacegroup": 2
},
{
"id": "mp-1202925",
"created_at": "2022-09-04T14:48:21.526809Z",
"structure_string": "Sb4 H10 C6 S2 Cl12 O10 F6\n1.0\n14.480530 0.000000 0.000000\n0.000000 7.069092 0.000000\n0.000000 2.615496 9.694213\nSb H C S Cl O F\n4 10 6 2 12 10 6\ndirect\n0.361270 0.660260 0.727167 Sb\n0.861270 0.339740 0.272833 Sb\n0.638730 0.339740 0.272833 Sb\n0.138730 0.660260 0.727167 Sb\n0.311512 0.132483 0.660408 H\n0.811512 0.867517 0.339592 H\n0.688488 0.867517 0.339592 H\n0.188488 0.132483 0.660408 H\n0.250000 0.301766 0.426875 H\n0.750000 0.698234 0.573125 H\n0.188044 0.087550 0.419151 H\n0.688044 0.912450 0.580849 H\n0.811956 0.912450 0.580849 H\n0.311956 0.087550 0.419151 H\n0.250000 0.080044 0.616797 C\n0.750000 0.919956 0.383203 C\n0.250000 0.140710 0.461070 C\n0.750000 0.859290 0.538930 C\n0.250000 0.915846 0.078812 C\n0.750000 0.084154 0.921188 C\n0.250000 0.678188 0.026302 S\n0.750000 0.321812 0.973698 S\n0.384754 0.641322 0.500325 Cl\n0.884754 0.358678 0.499675 Cl\n0.615246 0.358678 0.499675 Cl\n0.115246 0.641322 0.500325 Cl\n0.458323 0.400057 0.830654 Cl\n0.958323 0.599943 0.169346 Cl\n0.541677 0.599943 0.169346 Cl\n0.041677 0.400057 0.830654 Cl\n0.470073 0.908333 0.716647 Cl\n0.970073 0.091667 0.283353 Cl\n0.529927 0.091667 0.283353 Cl\n0.029927 0.908333 0.716647 Cl\n0.250000 0.864552 0.672675 O\n0.750000 0.135448 0.327325 O\n0.250000 0.492940 0.762338 O\n0.750000 0.507060 0.237662 O\n0.335638 0.695092 0.940322 O\n0.835638 0.304908 0.059678 O\n0.664362 0.304908 0.059678 O\n0.164362 0.695092 0.940322 O\n0.250000 0.524774 0.151241 O\n0.750000 0.475226 0.848759 O\n0.250000 0.069450 0.966660 F\n0.750000 0.930550 0.033340 F\n0.325961 0.922520 0.154986 F\n0.825961 0.077480 0.845014 F\n0.674039 0.077480 0.845014 F\n0.174039 0.922520 0.154986 F\n",
"nsites": 50,
"nelements": 7,
"elements": [
"Sb",
"H",
"C",
"S",
"Cl",
"O",
"F"
],
"chemical_system": "C-Cl-F-H-O-S-Sb",
"density": 2.230138996156349,
"density_atomic": 0.05038593883092134,
"volume": 992.3403465356392,
"volume_molar": 11.952026497329594,
"formula_full": "Sb4 H10 C6 S2 Cl12 O10 F6",
"formula_reduced": "Sb2H5C3SCl6O5F3",
"formula_anonymous": "AB2C3D3E5F5G6",
"energy": -256.20536394,
"energy_per_atom": -5.1241072787999995,
"energy_above_hull": null,
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"band_gap": 2.6963,
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"updated_at": "2021-11-28T01:38:57.661000Z",
"spacegroup": 11
},
{
"id": "mp-1197034",
"created_at": "2022-09-04T14:47:32.377549Z",
"structure_string": "Na2 Mn2 H12 C6 S6 N6 O6\n1.0\n5.124142 -8.875274 0.000000\n5.124142 8.875274 0.000000\n0.000000 0.000000 6.725374\nNa Mn H C S N O\n2 2 12 6 6 6 6\ndirect\n0.000000 0.000000 0.000000 Na\n0.000000 0.000000 0.500000 Na\n0.333333 0.666667 0.975786 Mn\n0.666667 0.333333 0.024214 Mn\n0.101779 0.284922 0.238330 H\n0.183143 0.898221 0.238330 H\n0.715078 0.816857 0.238330 H\n0.898221 0.715078 0.761670 H\n0.816857 0.101779 0.761670 H\n0.284922 0.183143 0.761670 H\n0.926102 0.188704 0.251400 H\n0.262602 0.073898 0.251400 H\n0.811296 0.737398 0.251400 H\n0.073898 0.811296 0.748600 H\n0.737398 0.926102 0.748600 H\n0.188704 0.262602 0.748600 H\n0.579842 0.977057 0.205878 C\n0.397215 0.420158 0.205878 C\n0.022943 0.602785 0.205878 C\n0.420158 0.022943 0.794122 C\n0.602785 0.579842 0.794122 C\n0.977057 0.397215 0.794122 C\n0.679320 0.142743 0.308218 S\n0.463423 0.320680 0.308218 S\n0.857257 0.536577 0.308218 S\n0.320680 0.857257 0.691782 S\n0.536577 0.679320 0.691782 S\n0.142743 0.463423 0.691782 S\n0.508608 0.856203 0.133278 N\n0.347596 0.491392 0.133278 N\n0.143797 0.652404 0.133278 N\n0.491392 0.143797 0.866722 N\n0.652404 0.508608 0.866722 N\n0.856203 0.347596 0.866722 N\n0.018303 0.181186 0.245166 O\n0.162882 0.981697 0.245166 O\n0.818814 0.837118 0.245166 O\n0.981697 0.818814 0.754834 O\n0.837118 0.018303 0.754834 O\n0.181186 0.162882 0.754834 O\n",
"nsites": 40,
"nelements": 7,
"elements": [
"Na",
"Mn",
"H",
"C",
"S",
"N",
"O"
],
"chemical_system": "C-H-Mn-N-Na-O-S",
"density": 1.6625108741626335,
"density_atomic": 0.06538989335810115,
"volume": 611.7153270298827,
"volume_molar": 9.209589511058468,
"formula_full": "Na2 Mn2 H12 C6 S6 N6 O6",
"formula_reduced": "NaMnH6C3S3(NO)3",
"formula_anonymous": "ABC3D3E3F3G6",
"energy": -252.60012702,
"energy_per_atom": -6.3150031755,
"energy_above_hull": null,
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"energy_uncorrected": -239.95812702,
"band_gap": 2.7791,
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"is_magnetic": true,
"total_magnetization": 10.0042373,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:10.272000Z",
"spacegroup": 147
},
{
"id": "mp-707491",
"created_at": "2022-09-04T14:47:37.229245Z",
"structure_string": "Re12 H24 Pb6 C4 S4 N8 O52\n1.0\n16.509333 0.000000 0.000000\n0.000000 16.509333 0.000000\n0.000000 0.000000 5.901557\nRe H Pb C S N O\n12 24 6 4 4 8 52\ndirect\n0.180307 0.027981 0.468695 Re\n0.680307 0.472019 0.531305 Re\n0.819693 0.972019 0.468695 Re\n0.319693 0.527981 0.531305 Re\n0.027981 0.819693 0.531305 Re\n0.527981 0.680307 0.468695 Re\n0.972019 0.180307 0.531305 Re\n0.472019 0.319693 0.468695 Re\n0.108862 0.608862 0.995632 Re\n0.608862 0.891138 0.004368 Re\n0.891138 0.391138 0.995632 Re\n0.391138 0.108862 0.004368 Re\n0.187980 0.788839 0.008981 H\n0.687980 0.711161 0.991019 H\n0.812020 0.211161 0.008981 H\n0.312020 0.288839 0.991019 H\n0.788839 0.812020 0.991019 H\n0.288839 0.687980 0.008981 H\n0.211161 0.187980 0.991019 H\n0.711161 0.312020 0.008981 H\n0.217208 0.891052 0.010383 H\n0.717208 0.608948 0.989617 H\n0.782792 0.108948 0.010383 H\n0.282792 0.391052 0.989617 H\n0.891052 0.782792 0.989617 H\n0.391052 0.717208 0.010383 H\n0.108948 0.217208 0.989617 H\n0.608948 0.282792 0.010383 H\n0.249757 0.817283 0.513121 H\n0.749757 0.682717 0.486879 H\n0.750243 0.182717 0.513121 H\n0.250243 0.317283 0.486879 H\n0.817283 0.750243 0.486879 H\n0.317283 0.749757 0.513121 H\n0.182717 0.249757 0.486879 H\n0.682717 0.250243 0.513121 H\n0.000000 0.000000 0.000000 Pb\n0.500000 0.500000 0.000000 Pb\n0.416144 0.916144 0.514009 Pb\n0.916144 0.583856 0.485991 Pb\n0.583856 0.083856 0.514009 Pb\n0.083856 0.416144 0.485991 Pb\n0.311284 0.811284 0.013314 C\n0.811284 0.688716 0.986686 C\n0.688716 0.188716 0.013314 C\n0.188716 0.311284 0.986686 C\n0.385559 0.885559 0.012221 S\n0.885559 0.614441 0.987779 S\n0.614441 0.114441 0.012221 S\n0.114441 0.385559 0.987779 S\n0.233174 0.831641 0.013184 N\n0.733174 0.668359 0.986816 N\n0.766826 0.168359 0.013184 N\n0.266826 0.331641 0.986816 N\n0.831641 0.766826 0.986816 N\n0.331641 0.733174 0.013184 N\n0.168359 0.233174 0.986816 N\n0.668359 0.266826 0.013184 N\n0.142244 0.995177 0.205155 O\n0.642244 0.504823 0.794845 O\n0.857756 0.004823 0.205155 O\n0.357756 0.495177 0.794845 O\n0.995177 0.857756 0.794845 O\n0.495177 0.642244 0.205155 O\n0.004823 0.142244 0.794845 O\n0.504823 0.357756 0.205155 O\n0.113102 0.995549 0.680958 O\n0.613102 0.504451 0.319042 O\n0.886898 0.004451 0.680958 O\n0.386898 0.495549 0.319042 O\n0.995549 0.886898 0.319042 O\n0.495549 0.613102 0.680958 O\n0.004451 0.113102 0.319042 O\n0.504451 0.386898 0.680958 O\n0.275024 0.983042 0.515228 O\n0.775024 0.516958 0.484772 O\n0.724976 0.016958 0.515228 O\n0.224976 0.483042 0.484772 O\n0.983042 0.724976 0.484772 O\n0.483042 0.775024 0.515228 O\n0.016958 0.275024 0.484772 O\n0.516958 0.224976 0.515228 O\n0.189296 0.133436 0.479289 O\n0.689296 0.366564 0.520711 O\n0.810704 0.866564 0.479289 O\n0.310704 0.633436 0.520711 O\n0.133436 0.810704 0.520711 O\n0.633436 0.689296 0.479289 O\n0.866564 0.189296 0.520711 O\n0.366564 0.310704 0.479289 O\n0.066819 0.566819 0.747820 O\n0.566819 0.933181 0.252180 O\n0.933181 0.433181 0.747820 O\n0.433181 0.066819 0.252180 O\n0.065336 0.565336 0.240474 O\n0.565336 0.934664 0.759526 O\n0.934664 0.434664 0.240474 O\n0.434664 0.065336 0.759526 O\n0.286243 0.093187 0.003404 O\n0.786243 0.406813 0.996596 O\n0.713757 0.906813 0.003404 O\n0.213757 0.593187 0.996596 O\n0.093187 0.713757 0.996596 O\n0.593187 0.786243 0.003404 O\n0.906813 0.286243 0.996596 O\n0.406813 0.213757 0.003404 O\n0.308562 0.808562 0.508945 O\n0.808562 0.691438 0.491055 O\n0.691438 0.191438 0.508945 O\n0.191438 0.308562 0.491055 O\n",
"nsites": 110,
"nelements": 7,
"elements": [
"Re",
"H",
"Pb",
"C",
"S",
"N",
"O"
],
"chemical_system": "C-H-N-O-Pb-Re-S",
"density": 4.7716891835164565,
"density_atomic": 0.06838597198499197,
"volume": 1608.5170219433408,
"volume_molar": 8.806105382726187,
"formula_full": "Re12 H24 Pb6 C4 S4 N8 O52",
"formula_reduced": "Re6H12Pb3C2S2(N2O13)2",
"formula_anonymous": "A2B2C3D4E6F12G26",
"energy": -798.01502007,
"energy_per_atom": -7.254682000636364,
"energy_above_hull": null,
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"energy_uncorrected": -757.39102007,
"band_gap": 2.1118,
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"updated_at": "2021-11-28T01:38:13.599000Z",
"spacegroup": 113
},
{
"id": "mp-1201453",
"created_at": "2022-09-04T14:47:59.605739Z",
"structure_string": "Mn2 Zn2 H44 C10 N20 Cl8 O12\n1.0\n7.820631 0.000000 0.000000\n-2.651868 12.245170 0.000000\n-3.086507 -5.430898 12.432448\nMn Zn H C N Cl O\n2 2 44 10 20 8 12\ndirect\n0.972573 0.773999 0.749275 Mn\n0.027427 0.226001 0.250725 Mn\n0.538215 0.277832 0.699424 Zn\n0.461785 0.722168 0.300576 Zn\n0.022252 0.785807 0.383920 H\n0.977748 0.214193 0.616080 H\n0.889572 0.862003 0.449984 H\n0.110428 0.137997 0.550016 H\n0.222238 0.719015 0.601360 H\n0.777762 0.280985 0.398640 H\n0.218833 0.706541 0.471549 H\n0.781167 0.293459 0.528451 H\n0.470922 0.909853 0.810801 H\n0.529078 0.090147 0.189199 H\n0.475494 0.000591 0.741380 H\n0.524506 0.999409 0.258620 H\n0.796377 0.910085 0.623801 H\n0.203623 0.089915 0.376199 H\n0.647629 0.997742 0.633801 H\n0.352371 0.002258 0.366199 H\n0.483025 0.556871 0.768891 H\n0.516975 0.443129 0.231109 H\n0.530040 0.692345 0.754745 H\n0.469960 0.307655 0.245255 H\n0.030841 0.545932 0.775407 H\n0.969159 0.454068 0.224593 H\n0.193733 0.469448 0.773057 H\n0.806267 0.530552 0.226943 H\n0.278079 0.114067 0.062502 H\n0.721921 0.885933 0.937498 H\n0.339227 0.219126 0.012968 H\n0.660773 0.780874 0.987032 H\n0.141022 0.022500 0.739825 H\n0.858978 0.977500 0.260175 H\n0.273827 0.168510 0.830699 H\n0.726173 0.831490 0.169301 H\n0.933634 0.620045 0.054455 H\n0.066366 0.379955 0.945545 H\n0.774424 0.540473 0.924976 H\n0.225576 0.459527 0.075024 H\n0.162521 0.792488 0.090113 H\n0.837479 0.207512 0.909887 H\n0.168631 0.847159 0.989142 H\n0.831369 0.152841 0.010858 H\n0.723243 0.539574 0.611597 H\n0.276757 0.460426 0.388403 H\n0.731143 0.618689 0.544932 H\n0.268857 0.381311 0.455068 H\n0.056422 0.800517 0.539486 C\n0.943578 0.199483 0.460514 C\n0.664288 0.910452 0.734796 C\n0.335712 0.089548 0.265204 C\n0.269785 0.630683 0.760783 C\n0.730215 0.369317 0.239217 C\n0.211931 0.047642 0.898588 C\n0.788069 0.952358 0.101412 C\n0.964608 0.691324 0.942581 C\n0.035392 0.308676 0.057419 C\n0.986528 0.819129 0.451446 N\n0.013472 0.180871 0.548554 N\n0.179068 0.739621 0.537397 N\n0.820932 0.260379 0.462603 N\n0.545689 0.958651 0.780139 N\n0.454311 0.041349 0.219861 N\n0.716205 0.949115 0.663499 N\n0.283795 0.050885 0.336501 N\n0.443712 0.628704 0.767081 N\n0.556288 0.371296 0.232919 N\n0.149987 0.536502 0.761485 N\n0.850013 0.463498 0.238515 N\n0.304028 0.131473 0.999905 N\n0.695972 0.868527 0.000095 N\n0.206113 0.082964 0.816945 N\n0.793887 0.917036 0.183055 N\n0.879101 0.614359 0.978558 N\n0.120899 0.385641 0.021442 N\n0.116835 0.781335 0.011873 N\n0.883165 0.218665 0.988127 N\n0.510436 0.371173 0.581716 Cl\n0.489564 0.628827 0.418284 Cl\n0.373109 0.080767 0.608181 Cl\n0.626891 0.919233 0.391819 Cl\n0.845603 0.292962 0.759816 Cl\n0.154397 0.707038 0.240184 Cl\n0.441104 0.367911 0.839736 Cl\n0.558896 0.632089 0.160264 Cl\n0.007915 0.841404 0.623515 O\n0.992085 0.158596 0.376485 O\n0.726944 0.836297 0.764395 O\n0.273056 0.163703 0.235605 O\n0.223145 0.720299 0.753698 O\n0.776855 0.279701 0.246302 O\n0.140393 0.939797 0.883506 O\n0.859607 0.060203 0.116494 O\n0.899505 0.677257 0.845025 O\n0.100495 0.322743 0.154975 O\n0.803488 0.608523 0.606821 O\n0.196512 0.391477 0.393179 O\n",
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"nelements": 7,
"elements": [
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"H",
"C",
"N",
"Cl",
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],
"chemical_system": "C-Cl-H-Mn-N-O-Zn",
"density": 1.6191277305227554,
"density_atomic": 0.08231193482561111,
"volume": 1190.5928369637545,
"volume_molar": 7.316242502085164,
"formula_full": "Mn2 Zn2 H44 C10 N20 Cl8 O12",
"formula_reduced": "MnZnH22C5N10(Cl2O3)2",
"formula_anonymous": "ABC4D5E6F10G22",
"energy": -589.02075794,
"energy_per_atom": -6.010415897346938,
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"formation_energy": null,
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"energy_uncorrected": -565.30875794,
"band_gap": 4.0945,
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"updated_at": "2021-11-28T01:38:28.223000Z",
"spacegroup": 2
},
{
"id": "mp-1202559",
"created_at": "2022-09-04T14:39:11.243340Z",
"structure_string": "Ga12 P16 H112 C28 N14 O64 F2\n1.0\n11.112588 -0.038190 -1.896594\n-4.094369 10.568235 -2.115874\n-0.017021 0.025156 21.657800\nGa P H C N O F\n12 16 112 28 14 64 2\ndirect\n0.661346 0.578919 0.073317 Ga\n0.338654 0.421081 0.926683 Ga\n0.327861 0.927465 0.425095 Ga\n0.672139 0.072535 0.574905 Ga\n0.163569 0.916368 0.255709 Ga\n0.836431 0.083632 0.744291 Ga\n0.490598 0.154700 0.326924 Ga\n0.509402 0.845300 0.673076 Ga\n0.535155 0.687642 0.829214 Ga\n0.464845 0.312358 0.170786 Ga\n0.851630 0.573721 0.256079 Ga\n0.148370 0.426279 0.743921 Ga\n0.247492 0.138534 0.378703 P\n0.752508 0.861466 0.621297 P\n0.729281 0.360800 0.122439 P\n0.270719 0.639200 0.877561 P\n0.851739 0.803854 0.193598 P\n0.148261 0.196146 0.806402 P\n0.392458 0.557443 0.682567 P\n0.607542 0.442557 0.317433 P\n0.624989 0.526060 0.921415 P\n0.375011 0.473940 0.078585 P\n0.621486 0.020073 0.423787 P\n0.378514 0.979927 0.576213 P\n0.147182 0.682438 0.311621 P\n0.852818 0.317562 0.688379 P\n0.371504 0.039168 0.178213 P\n0.628496 0.960832 0.821787 P\n0.254635 0.163446 0.558160 H\n0.745365 0.836554 0.441840 H\n0.216935 0.233447 0.497903 H\n0.783065 0.766553 0.502097 H\n0.291122 0.322669 0.575467 H\n0.708878 0.677331 0.424533 H\n0.257395 0.661386 0.058527 H\n0.742605 0.338614 0.941473 H\n0.224410 0.729893 0.997321 H\n0.775590 0.270107 0.002679 H\n0.291342 0.821355 0.074684 H\n0.708658 0.178645 0.925316 H\n0.564818 0.994179 0.121594 H\n0.435182 0.005821 0.878406 H\n0.706566 0.969899 0.145899 H\n0.293434 0.030101 0.854101 H\n0.705645 0.093524 0.111777 H\n0.294355 0.906476 0.888223 H\n0.414655 0.481970 0.383272 H\n0.585345 0.518030 0.616728 H\n0.273332 0.387257 0.395293 H\n0.726668 0.612743 0.604707 H\n0.279673 0.515865 0.363572 H\n0.720327 0.484135 0.636428 H\n0.832474 0.990703 0.275967 H\n0.167526 0.009297 0.724033 H\n0.966138 0.080510 0.335728 H\n0.033862 0.919490 0.664272 H\n0.818964 0.034513 0.353792 H\n0.181036 0.965487 0.646208 H\n0.467654 0.357653 0.666772 H\n0.532346 0.642347 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H\n0.420508 0.180810 0.953607 H\n0.733808 0.886841 0.972050 H\n0.266192 0.113159 0.027950 H\n0.816536 0.030036 0.033050 H\n0.183464 0.969964 0.966950 H\n0.810785 0.882979 0.050011 H\n0.189215 0.117021 0.949989 H\n0.427670 0.657685 0.464477 H\n0.572330 0.342315 0.535523 H\n0.412284 0.523604 0.496386 H\n0.587716 0.476396 0.503614 H\n0.266923 0.649986 0.526116 H\n0.733077 0.350014 0.473884 H\n0.175655 0.586151 0.444560 H\n0.824345 0.413849 0.555440 H\n0.187178 0.483440 0.495435 H\n0.812822 0.516560 0.504565 H\n0.747576 0.156787 0.286183 H\n0.252424 0.843213 0.713817 H\n0.897928 0.198669 0.264716 H\n0.102072 0.801331 0.735284 H\n0.897434 0.377911 0.348623 H\n0.102566 0.622089 0.651377 H\n0.855193 0.277526 0.400526 H\n0.144807 0.722474 0.599474 H\n0.010453 0.314218 0.382540 H\n0.989547 0.685782 0.617460 H\n0.558449 0.405060 0.781309 H\n0.441551 0.594940 0.218691 H\n0.394998 0.300146 0.757865 H\n0.605002 0.699854 0.242136 H\n0.513137 0.216368 0.831696 H\n0.486863 0.783632 0.168304 H\n0.475766 0.114860 0.753512 H\n0.524234 0.885140 0.246488 H\n0.634850 0.227235 0.788073 H\n0.365150 0.772765 0.211927 H\n0.081026 0.324665 0.240653 H\n0.918974 0.675335 0.759347 H\n0.230812 0.343497 0.220288 H\n0.769188 0.656503 0.779712 H\n0.065791 0.120601 0.170112 H\n0.934209 0.879399 0.829888 H\n0.115374 0.197358 0.110155 H\n0.884626 0.802642 0.889845 H\n0.962946 0.185520 0.128104 H\n0.037054 0.814480 0.871896 H\n0.093997 0.216164 0.561917 C\n0.906003 0.783836 0.438083 C\n0.039261 0.311060 0.541686 C\n0.960739 0.688940 0.458314 C\n0.093509 0.708436 0.057379 C\n0.906491 0.291564 0.942621 C\n0.034466 0.799002 0.034967 C\n0.965534 0.200998 0.965033 C\n0.631221 0.916828 0.044987 C\n0.368779 0.083172 0.955013 C\n0.755786 0.929927 0.024144 C\n0.244214 0.070073 0.975856 C\n0.360928 0.563691 0.463662 C\n0.639072 0.436309 0.536338 C\n0.240260 0.570694 0.483474 C\n0.759740 0.429306 0.516526 C\n0.851605 0.181004 0.304566 C\n0.148395 0.818996 0.695434 C\n0.907612 0.294358 0.362747 C\n0.092388 0.705642 0.637253 C\n0.493684 0.308329 0.755771 C\n0.506316 0.691671 0.244229 C\n0.532045 0.211104 0.783600 C\n0.467955 0.788896 0.216400 C\n0.128203 0.323522 0.200266 C\n0.871797 0.676478 0.799734 C\n0.063998 0.199557 0.148810 C\n0.936002 0.800443 0.851190 C\n0.223025 0.235097 0.547009 N\n0.776975 0.764903 0.452991 N\n0.225569 0.732093 0.045853 N\n0.774431 0.267907 0.954147 N\n0.655056 -0.000072 0.111132 N\n0.344944 0.000072 0.888868 N\n0.329159 0.480958 0.396603 N\n0.670841 0.519042 0.603397 N\n0.869333 0.065132 0.319714 N\n0.130667 0.934868 0.680286 N\n0.499158 0.292588 0.686377 N\n0.500842 0.707412 0.313623 N\n0.120429 0.434248 0.174558 N\n0.879571 0.565752 0.825442 N\n0.801866 0.713709 0.123560 O\n0.198134 0.286291 0.876440 O\n0.645073 0.604512 0.991642 O\n0.354927 0.395488 0.008358 O\n0.486171 0.420416 0.900187 O\n0.513829 0.579584 0.099813 O\n0.687336 0.428276 0.070847 O\n0.312664 0.571724 0.929153 O\n0.192459 0.781566 0.377895 O\n0.807541 0.218434 0.622105 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O\n0.160480 0.537648 0.820176 O\n0.007060 0.593705 0.308618 O\n0.992940 0.406295 0.691382 O\n0.257974 0.488743 0.694331 O\n0.742026 0.511257 0.305669 O\n0.194901 0.234208 0.410526 O\n0.805099 0.765792 0.589474 O\n0.778300 0.262403 0.091481 O\n0.221700 0.737597 0.908519 O\n0.778361 0.893485 0.203082 O\n0.221639 0.106515 0.796918 O\n0.727577 0.469670 0.912839 O\n0.272423 0.530330 0.087161 O\n0.231756 0.602378 0.304934 O\n0.768244 0.397622 0.695066 O\n0.407970 0.965531 0.123461 O\n0.592030 0.034469 0.876539 O\n0.419928 0.465721 0.630576 O\n0.580072 0.534279 0.369424 O\n0.701619 0.947214 0.396840 O\n0.298381 0.052786 0.603160 O\n0.343553 0.966223 0.317670 F\n0.656447 0.033777 0.682330 F\n",
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"elements": [
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],
"chemical_system": "C-F-Ga-H-N-O-P",
"density": 1.9866506545356952,
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"formula_full": "Ga12 P16 H112 C28 N14 O64 F2",
"formula_reduced": "Ga6P8H56C14N7O32F",
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"band_gap": 4.2694,
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"total_magnetization": 9.8e-06,
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"updated_at": "2021-11-28T01:34:40.501000Z",
"spacegroup": 2
},
{
"id": "mp-1196871",
"created_at": "2022-09-04T14:40:25.053579Z",
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"nsites": 218,
"nelements": 7,
"elements": [
"K",
"Cu",
"Ag",
"H",
"Pb",
"Cl",
"O"
],
"chemical_system": "Ag-Cl-Cu-H-K-O-Pb",
"density": 4.88288013812943,
"density_atomic": 0.058613677495429624,
"volume": 3719.2684253090665,
"volume_molar": 10.274292652034287,
"formula_full": "K1 Cu24 Ag9 H48 Pb26 Cl62 O48",
"formula_reduced": "KCu24Ag9H48Pb26(Cl31O24)2",
"formula_anonymous": "AB9C24D26E48F48G62",
"energy": -1006.87757506,
"energy_per_atom": -4.6187044727522935,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -935.83357506,
"band_gap": 0.0312000000000001,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 7.9840801,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:56.947000Z",
"spacegroup": 221
},
{
"id": "mp-1195359",
"created_at": "2022-09-04T14:39:06.492495Z",
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"structure_string": "Na4 Ca8 Zr2 Nb2 Si8 O32 F4\n1.0\n10.370537 0.000000 0.000000\n0.000000 7.440066 0.000000\n0.000000 3.615018 10.405167\nNa Ca Zr Nb Si O F\n4 8 2 2 8 32 4\ndirect\n0.827378 0.687513 0.881605 Na\n0.327378 0.312487 0.118395 Na\n0.672260 0.551903 0.632319 Na\n0.172260 0.448097 0.367681 Na\n0.559125 0.445638 0.349009 Ca\n0.059125 0.554362 0.650991 Ca\n0.943600 0.301247 0.158144 Ca\n0.443600 0.698753 0.841856 Ca\n0.944326 0.795499 0.150167 Ca\n0.444326 0.204501 0.849833 Ca\n0.176639 0.946076 0.368573 Ca\n0.676639 0.053924 0.631427 Ca\n0.544026 0.949433 0.339884 Zr\n0.044026 0.050567 0.660116 Zr\n0.304768 0.826535 0.118910 Nb\n0.804768 0.173465 0.881090 Nb\n0.872376 0.437856 0.439267 Si\n0.372376 0.562144 0.560733 Si\n0.629570 0.797378 0.083864 Si\n0.129570 0.202622 0.916136 Si\n0.872015 0.875103 0.433662 Si\n0.372015 0.124897 0.566338 Si\n0.624415 0.365270 0.073378 Si\n0.124415 0.634730 0.926622 Si\n0.723968 0.927376 0.458420 O\n0.223968 0.072624 0.541580 O\n0.975174 0.907269 0.538491 O\n0.475174 0.092731 0.461509 O\n0.761644 0.308898 0.021019 O\n0.261644 0.691102 0.978981 O\n0.883613 0.638760 0.476792 O\n0.383613 0.361240 0.523208 O\n0.729696 0.351289 0.487325 O\n0.229696 0.648711 0.512675 O\n0.900511 0.483854 0.287602 O\n0.400511 0.516146 0.712398 O\n0.375187 0.965369 0.244331 O\n0.875187 0.034631 0.755669 O\n0.932080 0.976443 0.291564 O\n0.432080 0.023557 0.708436 O\n0.595874 0.229448 0.221811 O\n0.095874 0.770552 0.778189 O\n0.630552 0.786878 0.234730 O\n0.130552 0.213122 0.765270 O\n0.002401 0.615469 0.021300 O\n0.502401 0.384531 0.978700 O\n0.652335 0.576429 0.089024 O\n0.152335 0.423571 0.910976 O\n0.156795 0.770958 0.219084 O\n0.656795 0.229042 0.780916 O\n0.493912 0.680830 0.473578 O\n0.993912 0.319170 0.526422 O\n0.759632 0.905734 0.010827 O\n0.259632 0.094266 0.989173 O\n0.494097 0.877184 0.009042 O\n0.994097 0.122816 0.990958 O\n0.649733 0.744934 0.760277 F\n0.149733 0.255066 0.239723 F\n0.379298 0.545095 0.225365 F\n0.879298 0.454905 0.774635 F\n",
"nsites": 60,
"nelements": 7,
"elements": [
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"Ca",
"Zr",
"Nb",
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"O",
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],
"chemical_system": "Ca-F-Na-Nb-O-Si-Zr",
"density": 3.2959050368639713,
"density_atomic": 0.07473502119539578,
"volume": 802.8364619463898,
"volume_molar": 8.057990301835906,
"formula_full": "Na4 Ca8 Zr2 Nb2 Si8 O32 F4",
"formula_reduced": "Na2Ca4ZrNbSi4(O8F)2",
"formula_anonymous": "ABC2D2E4F4G16",
"energy": -469.28302338,
"energy_per_atom": -7.821383722999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -445.45102338,
"band_gap": 0.6702000000000004,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0075945,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:16.545000Z",
"spacegroup": 4
},
{
"id": "mp-1181934",
"created_at": "2022-09-04T14:39:18.569626Z",
"structure_string": "Mg2 H32 C8 S8 N4 O32 F24\n1.0\n16.034117 0.000000 0.000000\n0.000000 6.872094 0.000000\n0.000000 4.588869 16.105878\nMg H C S N O F\n2 32 8 8 4 32 24\ndirect\n0.000000 0.000000 0.000000 Mg\n0.500000 0.000000 0.500000 Mg\n0.053367 0.100713 0.226627 H\n0.237102 0.561168 0.658691 H\n0.178072 0.469419 0.387088 H\n0.446633 0.100713 0.726627 H\n0.608064 0.984496 0.367813 H\n0.821928 0.530581 0.612912 H\n0.133721 0.245943 0.196714 H\n0.762898 0.438832 0.341309 H\n0.391936 0.015504 0.632187 H\n0.325851 0.623502 0.630060 H\n0.825851 0.376498 0.869940 H\n0.904264 0.115908 0.204006 H\n0.553367 0.899287 0.273373 H\n0.866279 0.754057 0.803286 H\n0.737102 0.438832 0.841309 H\n0.108064 0.015504 0.132187 H\n0.816643 0.150016 0.659187 H\n0.404264 0.884092 0.295994 H\n0.183357 0.849984 0.340813 H\n0.262898 0.561168 0.158691 H\n0.946633 0.899287 0.773373 H\n0.678072 0.530581 0.112912 H\n0.316643 0.849984 0.840813 H\n0.674149 0.376498 0.369940 H\n0.321928 0.469419 0.887088 H\n0.095736 0.884092 0.795994 H\n0.633721 0.754057 0.303286 H\n0.891936 0.984496 0.867813 H\n0.595736 0.115908 0.704006 H\n0.683357 0.150016 0.159187 H\n0.174149 0.623502 0.130060 H\n0.366279 0.245943 0.696714 H\n0.880335 0.544073 0.577427 C\n0.641454 0.165368 0.894574 C\n0.858546 0.165368 0.394574 C\n0.358546 0.834632 0.105426 C\n0.380335 0.455927 0.922573 C\n0.119665 0.455927 0.422573 C\n0.141454 0.834632 0.605426 C\n0.619665 0.544073 0.077427 C\n0.667062 0.888876 0.502291 S\n0.755677 0.049135 0.710413 S\n0.332938 0.111124 0.497709 S\n0.832938 0.888876 0.002291 S\n0.255677 0.950865 0.789587 S\n0.244323 0.950865 0.289587 S\n0.167062 0.111124 0.997709 S\n0.744323 0.049135 0.210413 S\n0.826686 0.189325 0.163424 N\n0.173314 0.810675 0.836576 N\n0.673314 0.189325 0.663424 N\n0.326686 0.810675 0.336576 N\n0.204861 0.514161 0.168143 O\n0.978233 0.520949 0.228104 O\n0.613480 0.894257 0.289915 O\n0.795139 0.485839 0.831857 O\n0.266902 0.968673 0.491580 O\n0.503605 0.496601 0.660139 O\n0.003605 0.503399 0.839861 O\n0.099451 0.968876 0.079607 O\n0.680768 0.338053 0.603680 O\n0.766902 0.031327 0.008420 O\n0.733098 0.031327 0.508420 O\n0.233098 0.968673 0.991580 O\n0.704861 0.485839 0.331857 O\n0.496395 0.503399 0.339861 O\n0.113480 0.105743 0.210085 O\n0.021767 0.479051 0.771896 O\n0.901053 0.881951 0.067673 O\n0.319232 0.661947 0.396320 O\n0.598947 0.881951 0.567673 O\n0.295139 0.514161 0.668143 O\n0.401053 0.118049 0.432327 O\n0.400549 0.968876 0.579607 O\n0.819232 0.338053 0.103680 O\n0.521767 0.520949 0.728104 O\n0.098947 0.118049 0.932327 O\n0.886520 0.894257 0.789915 O\n0.996395 0.496601 0.160139 O\n0.599451 0.031124 0.420393 O\n0.900549 0.031124 0.920393 O\n0.478233 0.479051 0.271896 O\n0.386520 0.105743 0.710085 O\n0.180768 0.661947 0.896320 O\n0.571714 0.375128 0.106938 F\n0.956665 0.055377 0.238789 F\n0.575060 0.706433 0.084095 F\n0.135455 0.435741 0.503956 F\n0.642560 0.982644 0.882453 F\n0.075060 0.293567 0.415905 F\n0.357440 0.017356 0.117547 F\n0.456665 0.944623 0.261211 F\n0.635455 0.564259 0.996044 F\n0.428286 0.624872 0.893062 F\n0.043335 0.944623 0.761211 F\n0.071714 0.624872 0.393062 F\n0.911339 0.151355 0.456101 F\n0.088661 0.848645 0.543899 F\n0.424940 0.293567 0.915905 F\n0.142560 0.017356 0.617547 F\n0.857440 0.982644 0.382453 F\n0.543335 0.055377 0.738789 F\n0.928286 0.375128 0.606938 F\n0.364545 0.435741 0.003956 F\n0.411339 0.848645 0.043899 F\n0.864545 0.564259 0.496044 F\n0.588661 0.151355 0.956101 F\n0.924940 0.706433 0.584095 F\n",
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"elements": [
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"C",
"S",
"N",
"O",
"F"
],
"chemical_system": "C-F-H-Mg-N-O-S",
"density": 1.3637065505574382,
"density_atomic": 0.061983220937270135,
"volume": 1774.6738284434275,
"volume_molar": 9.715759634522195,
"formula_full": "Mg2 H32 C8 S8 N4 O32 F24",
"formula_reduced": "MgH16C4S4N2(O4F3)4",
"formula_anonymous": "AB2C4D4E12F16G16",
"energy": -585.59986671,
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"formation_energy": null,
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"energy_uncorrected": -552.52786671,
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"total_magnetization": 8.1385156,
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"updated_at": "2021-11-28T01:34:31.371000Z",
"spacegroup": 14
}
]
}