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{
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"results": [
{
"id": "mp-651750",
"created_at": "2022-09-04T14:40:32.011224Z",
"structure_string": "In8 Re16 C80 Br8 O80\n1.0\n13.256727 0.000000 0.000000\n0.000000 10.757266 0.000000\n0.000000 3.330426 25.552708\nIn Re C Br O\n8 16 80 8 80\ndirect\n0.293636 0.490456 0.268385 In\n0.780053 0.929913 0.390545 In\n0.719947 0.429913 0.890545 In\n0.706364 0.509544 0.731615 In\n0.793636 0.009544 0.231615 In\n0.206364 0.990456 0.768385 In\n0.219947 0.070087 0.609455 In\n0.280053 0.570087 0.109455 In\n0.166943 0.321329 0.567635 Re\n0.859236 0.811433 0.175126 Re\n0.209837 0.368545 0.057483 Re\n0.359236 0.688567 0.324874 Re\n0.790163 0.631455 0.942517 Re\n0.833057 0.678671 0.432365 Re\n0.333057 0.821329 0.067635 Re\n0.236048 0.244383 0.315609 Re\n0.290163 0.868545 0.557483 Re\n0.736048 0.255617 0.184391 Re\n0.666943 0.178671 0.932365 Re\n0.263952 0.744383 0.815609 Re\n0.140764 0.188567 0.824874 Re\n0.640764 0.311433 0.675126 Re\n0.763952 0.755617 0.684391 Re\n0.709837 0.131455 0.442517 Re\n0.342331 0.715157 0.751993 C\n0.339994 0.734514 0.519706 C\n0.800929 0.914895 0.643568 C\n0.359194 0.749963 0.001087 C\n0.818076 0.207588 0.125106 C\n0.588333 0.131247 0.396298 C\n0.294894 0.866430 0.138197 C\n0.842331 0.784843 0.748007 C\n0.029007 0.269323 0.594237 C\n0.838957 0.114391 0.482786 C\n0.780888 0.245353 0.386327 C\n0.660006 0.265486 0.480294 C\n0.719112 0.745353 0.886327 C\n0.681924 0.707588 0.625106 C\n0.724867 0.400904 0.617945 C\n0.640806 0.250037 0.998913 C\n0.650050 0.992918 0.491958 C\n0.661043 0.614391 0.982786 C\n0.375268 0.989839 0.038068 C\n0.882102 0.661135 0.660568 C\n0.857100 0.324158 0.217913 C\n0.970993 0.730677 0.405763 C\n0.205106 0.366430 0.638197 C\n0.117898 0.338865 0.339432 C\n0.024410 0.073256 0.845052 C\n0.403676 0.811911 0.369436 C\n0.875268 0.510161 0.461932 C\n0.699071 0.414895 0.143568 C\n0.529007 0.230677 0.905763 C\n0.811444 0.152892 0.954027 C\n0.903676 0.688089 0.130564 C\n0.567048 0.242730 0.740662 C\n0.140806 0.249963 0.501087 C\n0.911667 0.631247 0.896298 C\n0.161043 0.885609 0.517214 C\n0.219112 0.754647 0.613673 C\n0.859194 0.750037 0.498913 C\n0.705106 0.133570 0.861803 C\n0.280888 0.254647 0.113673 C\n0.738484 0.709654 0.202212 C\n0.642900 0.824158 0.717913 C\n0.975590 0.926744 0.154948 C\n0.181924 0.792412 0.874894 C\n0.160006 0.234514 0.019706 C\n0.596324 0.188089 0.630564 C\n0.624732 0.010161 0.961932 C\n0.411667 0.868753 0.603702 C\n0.096324 0.311911 0.869436 C\n0.657669 0.284843 0.248007 C\n0.142900 0.675842 0.782087 C\n0.432952 0.757270 0.259338 C\n0.761516 0.209654 0.702212 C\n0.188556 0.847108 0.045973 C\n0.067048 0.257270 0.759338 C\n0.124732 0.489839 0.538068 C\n0.475590 0.573256 0.345052 C\n0.794894 0.633570 0.361803 C\n0.199071 0.085105 0.356432 C\n0.261516 0.290346 0.797788 C\n0.617898 0.161135 0.160568 C\n0.470993 0.769323 0.094237 C\n0.775133 0.900904 0.117945 C\n0.150050 0.507082 0.008042 C\n0.157669 0.215157 0.251993 C\n0.839994 0.765486 0.980294 C\n0.688556 0.652892 0.454027 C\n0.932952 0.742730 0.240662 C\n0.300929 0.585105 0.856432 C\n0.238484 0.790346 0.297788 C\n0.849950 0.492918 0.991958 C\n0.318076 0.292412 0.374894 C\n0.224867 0.099096 0.882055 C\n0.275133 0.599096 0.382055 C\n0.349950 0.007082 0.508042 C\n0.088333 0.368753 0.103702 C\n0.382102 0.838865 0.839432 C\n0.524410 0.426744 0.654948 C\n0.311444 0.347108 0.545973 C\n0.357100 0.175842 0.282087 C\n0.338957 0.385609 0.017214 C\n0.347587 0.084948 0.694075 Br\n0.152413 0.584948 0.194075 Br\n0.076682 0.977556 0.684051 Br\n0.652413 0.915052 0.305925 Br\n0.923318 0.022444 0.315949 Br\n0.847587 0.415052 0.805925 Br\n0.576682 0.522444 0.815949 Br\n0.423318 0.477556 0.184051 Br\n0.049503 0.395386 0.352290 O\n0.116465 0.589027 0.979492 O\n0.866758 0.847086 0.002692 O\n0.018880 0.365205 0.130864 O\n0.366758 0.652914 0.497308 O\n0.413971 0.400104 0.993803 O\n0.981120 0.634795 0.869136 O\n0.586029 0.599896 0.006197 O\n0.043252 0.992161 0.141868 O\n0.229486 0.396024 0.678028 O\n0.872869 0.790530 0.537847 O\n0.127131 0.209470 0.462153 O\n0.637475 0.675714 0.590366 O\n0.973724 0.702579 0.279057 O\n0.322580 0.189138 0.146181 O\n0.725834 0.954063 0.084839 O\n0.481120 0.865205 0.630864 O\n0.551290 0.742778 0.109158 O\n0.927952 0.616278 0.102819 O\n0.774166 0.454063 0.584839 O\n0.321577 0.492982 0.883247 O\n0.822580 0.310862 0.353819 O\n0.424418 0.133252 0.261649 O\n0.603561 0.645696 0.465103 O\n0.427952 0.883722 0.397181 O\n0.829442 0.149670 0.719184 O\n0.575582 0.866748 0.738351 O\n0.600293 0.910072 0.980290 O\n0.178423 0.992982 0.383247 O\n0.133242 0.152914 0.997308 O\n0.770514 0.603976 0.321972 O\n0.383535 0.089027 0.479492 O\n0.677420 0.810862 0.853819 O\n0.821577 0.007018 0.616753 O\n0.329442 0.350330 0.780816 O\n0.549503 0.104614 0.147710 O\n0.678423 0.507018 0.116753 O\n0.883535 0.410973 0.020508 O\n0.386676 0.694166 0.715209 O\n0.543252 0.507839 0.358132 O\n0.518880 0.134795 0.369136 O\n0.729486 0.103976 0.821972 O\n0.448710 0.257222 0.890842 O\n0.051290 0.757222 0.390842 O\n0.075582 0.633252 0.761649 O\n0.100293 0.589928 0.519710 O\n0.086029 0.900104 0.493803 O\n0.896439 0.145696 0.965103 O\n0.886676 0.805834 0.784791 O\n0.270514 0.896024 0.178028 O\n0.473724 0.797421 0.220943 O\n0.899707 0.410072 0.480290 O\n0.399707 0.089928 0.019710 O\n0.913971 0.099896 0.506197 O\n0.633242 0.347086 0.502692 O\n0.924418 0.366748 0.238351 O\n0.950497 0.604614 0.647710 O\n0.137475 0.824286 0.909634 O\n0.956748 0.007839 0.858132 O\n0.396439 0.354304 0.534897 O\n0.372869 0.709470 0.962153 O\n0.456748 0.492161 0.641868 O\n0.103561 0.854304 0.034897 O\n0.616465 0.910973 0.520508 O\n0.170558 0.850330 0.280816 O\n0.225834 0.545937 0.415161 O\n0.274166 0.045937 0.915161 O\n0.862525 0.175714 0.090366 O\n0.572048 0.116278 0.602819 O\n0.026276 0.297421 0.720943 O\n0.948710 0.242778 0.609158 O\n0.177420 0.689138 0.646181 O\n0.526276 0.202579 0.779057 O\n0.450497 0.895386 0.852290 O\n0.670558 0.649670 0.219184 O\n0.613324 0.305834 0.284791 O\n0.113324 0.194166 0.215209 O\n0.072048 0.383722 0.897181 O\n0.362525 0.324286 0.409634 O\n0.627131 0.290530 0.037847 O\n",
"nsites": 192,
"nelements": 5,
"elements": [
"In",
"Re",
"C",
"Br",
"O"
],
"chemical_system": "Br-C-In-O-Re",
"density": 3.0886510513382635,
"density_atomic": 0.05268974248133792,
"volume": 3643.9730193785654,
"volume_molar": 11.429436691843714,
"formula_full": "In8 Re16 C80 Br8 O80",
"formula_reduced": "InRe2C10BrO10",
"formula_anonymous": "ABC2D10E10",
"energy": -1564.7735754600003,
"energy_per_atom": -8.149862372187501,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1505.54157546,
"band_gap": 3.2816,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 9.27e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:06.121000Z",
"spacegroup": 14
},
{
"id": "mp-1196671",
"created_at": "2022-09-04T14:40:39.562934Z",
"structure_string": "Li4 Zn4 Si8 H188 C68 N16\n1.0\n9.980764 0.000000 -1.873681\n0.000000 14.249683 0.000000\n0.030418 0.000000 21.664825\nLi Zn Si H C N\n4 4 8 188 68 16\ndirect\n0.275871 0.024353 0.815460 Li\n0.724129 0.524353 0.684540 Li\n0.724129 0.975647 0.184540 Li\n0.275871 0.475647 0.315460 Li\n0.248626 0.848008 0.890485 Zn\n0.751374 0.348008 0.609515 Zn\n0.751374 0.151992 0.109515 Zn\n0.248626 0.651992 0.390485 Zn\n0.064553 0.769063 0.983852 Si\n0.935447 0.269063 0.516148 Si\n0.935447 0.230937 0.016148 Si\n0.064553 0.730937 0.483852 Si\n0.325440 0.667655 0.973579 Si\n0.674560 0.167655 0.526421 Si\n0.674560 0.332345 0.026421 Si\n0.325440 0.832345 0.473579 Si\n0.178723 0.768357 0.779323 H\n0.821277 0.268357 0.720677 H\n0.821277 0.231643 0.220677 H\n0.178723 0.731643 0.279323 H\n0.302744 0.853575 0.773195 H\n0.697256 0.353575 0.726805 H\n0.697256 0.146425 0.226805 H\n0.302744 0.646425 0.273195 H\n0.348809 0.744670 0.810602 H\n0.651191 0.244670 0.689398 H\n0.651191 0.255330 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"nsites": 228,
"nelements": 5,
"elements": [
"Mg",
"H",
"C",
"N",
"O"
],
"chemical_system": "C-H-Mg-N-O",
"density": 1.326247801520272,
"density_atomic": 0.0628740524025368,
"volume": 3626.297197137572,
"volume_molar": 9.578101824015757,
"formula_full": "Mg24 H48 C56 N4 O96",
"formula_reduced": "Mg6H12C14NO24",
"formula_anonymous": "AB6C12D14E24",
"energy": -1558.90344133,
"energy_per_atom": -6.837295795307018,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1492.95144133,
"band_gap": 0.4621000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0000001,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:27.005000Z",
"spacegroup": 60
},
{
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0.576707 O\n0.963799 0.954686 0.423293 O\n0.036201 0.454686 0.076707 O\n0.283129 0.064583 0.897887 O\n0.716871 0.564583 0.602113 O\n0.216871 0.935417 0.397887 O\n0.783129 0.435417 0.102113 O\n0.090400 0.341774 0.995958 O\n0.909600 0.841774 0.504042 O\n0.409600 0.658226 0.495958 O\n0.590400 0.158226 0.004042 O\n0.056213 0.204643 0.921488 O\n0.943787 0.704643 0.578512 O\n0.443787 0.795357 0.421488 O\n0.556213 0.295357 0.078512 O\n0.933362 0.445760 0.930332 O\n0.066638 0.945760 0.569668 O\n0.566638 0.554240 0.430332 O\n0.433362 0.054240 0.069668 O\n0.850537 0.220601 0.978133 O\n0.149463 0.720601 0.521867 O\n0.649463 0.779399 0.478133 O\n0.350537 0.279399 0.021867 O\n0.169952 0.737476 0.867143 O\n0.830048 0.237476 0.632857 O\n0.330048 0.262524 0.367143 O\n0.669952 0.762524 0.132857 O\n0.025960 0.963068 0.882148 O\n0.974040 0.463068 0.617852 O\n0.474040 0.036932 0.382148 O\n0.525960 0.536932 0.117852 O\n0.909816 0.739837 0.843128 O\n0.090184 0.239837 0.656872 O\n0.590184 0.260163 0.343127 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O\n0.802093 0.895728 0.728414 O\n0.302093 0.604272 0.271586 O\n0.697907 0.104272 0.228414 O\n",
"nsites": 228,
"nelements": 4,
"elements": [
"K",
"Mg",
"Mo",
"O"
],
"chemical_system": "K-Mg-Mo-O",
"density": 3.2077156413910917,
"density_atomic": 0.06050399760155103,
"volume": 3768.3460438679376,
"volume_molar": 9.95329399498327,
"formula_full": "K24 Mg24 Mo36 O144",
"formula_reduced": "K2Mg2(MoO4)3",
"formula_anonymous": "A2B2C3D12",
"energy": -1703.96262682,
"energy_per_atom": -7.473520293070175,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -1489.76262682,
"band_gap": 4.1196,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0086229,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:33.649000Z",
"spacegroup": 19
},
{
"id": "mp-1195375",
"created_at": "2022-09-04T14:39:40.008631Z",
"structure_string": "Na54 Yb18 Si36 O126\n1.0\n0.000927 0.001606 -13.982241\n-8.253109 -14.294805 0.002197\n-8.252109 14.294228 -0.001099\nNa Yb Si O\n54 18 36 126\ndirect\n0.263793 0.342015 0.339430 Na\n0.263827 0.997375 0.657937 Na\n0.263756 0.660640 0.002560 Na\n0.763793 0.002586 0.660570 Na\n0.763826 0.339438 0.342063 Na\n0.763756 0.658080 0.997440 Na\n0.095783 0.232140 0.452693 Na\n0.095728 0.220630 0.767897 Na\n0.095788 0.547480 0.779518 Na\n0.595783 0.779448 0.547307 Na\n0.595728 0.452733 0.232103 Na\n0.595788 0.767962 0.220482 Na\n0.080172 0.543839 0.107730 Na\n0.080196 0.563970 0.456181 Na\n0.080160 0.892206 0.436063 Na\n0.580172 0.436109 0.892270 Na\n0.580196 0.107789 0.543819 Na\n0.580160 0.456143 0.563937 Na\n0.246166 0.004348 0.325498 Na\n0.246100 0.321173 0.995615 Na\n0.246010 0.674507 0.678946 Na\n0.746166 0.678850 0.674502 Na\n0.746100 0.325558 0.004385 Na\n0.746010 0.995561 0.321054 Na\n0.421452 0.233026 0.109444 Na\n0.421446 0.876445 0.767028 Na\n0.421510 0.890468 0.123555 Na\n0.921452 0.123582 0.890556 Na\n0.921446 0.109418 0.232972 Na\n0.921510 0.766913 0.876445 Na\n0.098565 0.216679 0.104099 Na\n0.098668 0.887299 0.783420 Na\n0.098620 0.895807 0.112426 Na\n0.598565 0.112581 0.895901 Na\n0.598668 0.103879 0.216580 Na\n0.598620 0.783380 0.887574 Na\n0.417236 0.554247 0.110647 Na\n0.417173 0.556412 0.445780 Na\n0.417165 0.889345 0.443536 Na\n0.917236 0.443599 0.889353 Na\n0.917173 0.110632 0.554220 Na\n0.917165 0.445810 0.556464 Na\n0.414967 0.241547 0.439618 Na\n0.414988 0.198047 0.758476 Na\n0.415011 0.560467 0.802002 Na\n0.914967 0.801929 0.560382 Na\n0.914988 0.439571 0.241524 Na\n0.915011 0.758465 0.197998 Na\n0.002571 0.333383 0.666732 Na\n0.502571 0.666651 0.333268 Na\n0.508250 0.333338 0.666700 Na\n0.008250 0.666638 0.333300 Na\n0.497753 0.999910 0.000007 Na\n0.997753 0.999903 0.999993 Na\n0.499586 0.007558 0.328325 Yb\n0.499551 0.320778 0.992423 Yb\n0.499560 0.671622 0.679212 Yb\n0.999586 0.679233 0.671675 Yb\n0.999551 0.328355 0.007577 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O\n0.367798 0.689359 0.447460 O\n0.367817 0.758096 0.310628 O\n0.867846 0.310698 0.758110 O\n0.867799 0.241899 0.552540 O\n0.867817 0.447468 0.689372 O\n0.443667 0.424362 0.274634 O\n0.443670 0.850265 0.575627 O\n0.443650 0.725396 0.149737 O\n0.943667 0.149729 0.725366 O\n0.943670 0.274638 0.424373 O\n0.943650 0.575659 0.850263 O\n",
"nsites": 234,
"nelements": 4,
"elements": [
"Na",
"Yb",
"Si",
"O"
],
"chemical_system": "Na-O-Si-Yb",
"density": 3.7164171193946443,
"density_atomic": 0.07093300310419995,
"volume": 3298.887538375558,
"volume_molar": 8.489899618592954,
"formula_full": "Na54 Yb18 Si36 O126",
"formula_reduced": "Na3YbSi2O7",
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"energy": -1573.39376267,
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O\n0.738881 0.964220 0.614133 O\n0.238881 0.035780 0.885867 O\n0.261119 0.535780 0.114133 O\n0.761119 0.464220 0.385867 O\n0.261119 0.035780 0.385867 O\n0.761119 0.964220 0.114133 O\n0.738881 0.464220 0.885867 O\n0.238881 0.535780 0.614133 O\n0.775395 0.279629 0.269312 O\n0.275395 0.720371 0.230688 O\n0.224605 0.220371 0.769312 O\n0.724605 0.779629 0.730688 O\n0.224605 0.720371 0.730688 O\n0.724605 0.279629 0.769312 O\n0.775395 0.779629 0.230688 O\n0.275395 0.220371 0.269312 O\n0.495315 0.993739 0.351940 O\n0.995315 0.006261 0.148060 O\n0.504685 0.506261 0.851940 O\n0.004685 0.493739 0.648060 O\n0.504685 0.006261 0.648060 O\n0.004685 0.993739 0.851940 O\n0.495315 0.493739 0.148060 O\n0.995315 0.506261 0.351940 O\n0.006608 0.246200 0.233994 O\n0.506608 0.753800 0.266006 O\n0.993392 0.253800 0.733994 O\n0.493392 0.746200 0.766006 O\n0.993392 0.753800 0.766006 O\n0.493392 0.246200 0.733994 O\n0.006608 0.746200 0.266006 O\n0.506608 0.253800 0.233994 O\n",
"nsites": 224,
"nelements": 6,
"elements": [
"Al",
"P",
"H",
"C",
"N",
"O"
],
"chemical_system": "Al-C-H-N-O-P",
"density": 2.1777482285450476,
"density_atomic": 0.08849946283941905,
"volume": 2531.088809052374,
"volume_molar": 6.804720126863464,
"formula_full": "Al24 P24 H56 C8 N8 O104",
"formula_reduced": "Al3P3H7CNO13",
"formula_anonymous": "ABC3D3E7F13",
"energy": -1560.51496105,
"energy_per_atom": -6.966584647544643,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1486.17896105,
"band_gap": 5.2306,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003374,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:01.408000Z",
"spacegroup": 61
}
]
}