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{
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"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=is_theoretical&page=137",
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"results": [
{
"id": "mp-699937",
"created_at": "2022-09-04T14:40:58.732312Z",
"structure_string": "K16 Mn16 Be24 F96\n1.0\n10.265938 0.000000 0.000000\n0.000000 10.234967 0.000000\n0.000000 0.017264 20.427818\nK Mn Be F\n16 16 24 96\ndirect\n0.563880 0.197978 0.969112 K\n0.302593 0.039515 0.656375 K\n0.785276 0.934954 0.851377 K\n0.935210 0.314758 0.716971 K\n0.285276 0.065046 0.148623 K\n0.699897 0.539830 0.099443 K\n0.687131 0.545327 0.603725 K\n0.063880 0.802022 0.030888 K\n0.553851 0.171405 0.476712 K\n0.435210 0.685242 0.283029 K\n0.927767 0.322544 0.220588 K\n0.427767 0.677456 0.779412 K\n0.199897 0.460170 0.900557 K\n0.053851 0.828595 0.523288 K\n0.802593 0.960485 0.343625 K\n0.187131 0.454673 0.396275 K\n0.156019 0.099506 0.333266 Mn\n0.848961 0.585990 0.923766 Mn\n0.083942 0.683932 0.700675 Mn\n0.425464 0.844817 0.950168 Mn\n0.896220 0.191656 0.540963 Mn\n0.575514 0.325468 0.788813 Mn\n0.633181 0.899886 0.168029 Mn\n0.583942 0.316068 0.299325 Mn\n0.925464 0.155183 0.049832 Mn\n0.348961 0.414010 0.076234 Mn\n0.338294 0.388576 0.584726 Mn\n0.656019 0.900494 0.666734 Mn\n0.838294 0.611424 0.415274 Mn\n0.396220 0.808344 0.459037 Mn\n0.075514 0.674532 0.211187 Mn\n0.133181 0.100114 0.831971 Mn\n0.247091 0.381039 0.739035 Be\n0.622681 0.215847 0.133397 Be\n0.455307 0.012423 0.805865 Be\n0.731909 0.869743 0.014717 Be\n0.955307 0.987577 0.194135 Be\n0.959062 0.992825 0.686433 Be\n0.862645 0.270120 0.888682 Be\n0.122092 0.785864 0.361494 Be\n0.034409 0.481998 0.065459 Be\n0.534409 0.518002 0.934541 Be\n0.622092 0.214136 0.638506 Be\n0.872589 0.289244 0.383033 Be\n0.541666 0.503564 0.447724 Be\n0.231909 0.130257 0.985283 Be\n0.041666 0.496436 0.552276 Be\n0.362645 0.729880 0.111318 Be\n0.763461 0.616307 0.757944 Be\n0.122681 0.784153 0.866603 Be\n0.728177 0.883148 0.509594 Be\n0.263461 0.383693 0.242056 Be\n0.228177 0.116852 0.490406 Be\n0.372589 0.710756 0.616967 Be\n0.747091 0.618961 0.260965 Be\n0.459062 0.007175 0.313567 Be\n0.305108 0.015864 0.794057 F\n0.181169 0.518697 0.747065 F\n0.501303 0.147990 0.831808 F\n0.675989 0.491589 0.960814 F\n0.723015 0.272488 0.589236 F\n0.591226 0.070649 0.617408 F\n0.560673 0.401543 0.392047 F\n0.687538 0.800054 0.078712 F\n0.933184 0.406189 0.889907 F\n0.581497 0.887599 0.488397 F\n0.800014 0.773068 0.965628 F\n0.897401 0.597037 0.722594 F\n0.462258 0.622468 0.421686 F\n0.119995 0.768223 0.791692 F\n0.495942 0.902347 0.854944 F\n0.619995 0.231777 0.208308 F\n0.673270 0.224106 0.710540 F\n0.285214 0.974182 0.494143 F\n0.432427 0.448840 0.980566 F\n0.805108 0.984136 0.205943 F\n0.513751 0.666813 0.930849 F\n0.785214 0.025818 0.505857 F\n0.495189 0.796848 0.626809 F\n0.317723 0.729050 0.546786 F\n0.495082 0.295039 0.633154 F\n0.113604 0.064898 0.020945 F\n0.893814 0.604944 0.245034 F\n0.393814 0.395056 0.754966 F\n0.072019 0.924880 0.883428 F\n0.091226 0.929351 0.382592 F\n0.678909 0.722346 0.722223 F\n0.681169 0.481303 0.252935 F\n0.687019 0.485081 0.748090 F\n0.510828 0.459424 0.865296 F\n0.060673 0.598457 0.607953 F\n0.826120 0.958602 0.720646 F\n0.724158 0.674236 0.331393 F\n0.520279 0.133137 0.343837 F\n0.177413 0.289942 0.790138 F\n0.763632 0.241444 0.106037 F\n0.187019 0.514919 0.251910 F\n0.272692 0.757112 0.670522 F\n0.010828 0.540576 0.134704 F\n0.279269 0.343655 0.168728 F\n0.326120 0.041398 0.279354 F\n0.250665 0.175536 0.420336 F\n0.933650 0.098158 0.632239 F\n0.178909 0.277654 0.277777 F\n0.311125 0.196506 0.541543 F\n0.056887 0.056166 0.735581 F\n0.962258 0.377532 0.578314 F\n0.397401 0.402963 0.277406 F\n0.001303 0.852010 0.168192 F\n0.177583 0.448350 0.526800 F\n0.339124 0.028176 0.966207 F\n0.779269 0.656345 0.831272 F\n0.034415 0.678911 0.901868 F\n0.750665 0.824464 0.579664 F\n0.223015 0.727512 0.410764 F\n0.020279 0.866863 0.656163 F\n0.938806 0.169598 0.845408 F\n0.613604 0.935102 0.979055 F\n0.811125 0.803494 0.458457 F\n0.932427 0.551160 0.019434 F\n0.839124 0.971824 0.033793 F\n0.013751 0.333187 0.069151 F\n0.175989 0.508411 0.039186 F\n0.226585 0.717111 0.143842 F\n0.019934 0.026622 0.260624 F\n0.263632 0.758556 0.893963 F\n0.995942 0.097653 0.145056 F\n0.677583 0.551650 0.473200 F\n0.433184 0.593811 0.110093 F\n0.995082 0.704961 0.366846 F\n0.995189 0.203152 0.373191 F\n0.534415 0.321089 0.098132 F\n0.224158 0.325764 0.668607 F\n0.556887 0.943834 0.264419 F\n0.572019 0.075120 0.116572 F\n0.841195 0.212020 0.958914 F\n0.438806 0.830402 0.154592 F\n0.519934 0.973378 0.739376 F\n0.726585 0.282889 0.856158 F\n0.772692 0.242888 0.329478 F\n0.470308 0.431367 0.505160 F\n0.173270 0.775894 0.289460 F\n0.677413 0.710058 0.209862 F\n0.909612 0.435463 0.370858 F\n0.300014 0.226932 0.034372 F\n0.970308 0.568633 0.494840 F\n0.081497 0.112401 0.511603 F\n0.187538 0.199946 0.921288 F\n0.433650 0.901842 0.367761 F\n0.409612 0.564537 0.629142 F\n0.341195 0.787980 0.041086 F\n0.817723 0.270950 0.453214 F\n",
"nsites": 152,
"nelements": 4,
"elements": [
"K",
"Mn",
"Be",
"F"
],
"chemical_system": "Be-F-K-Mn",
"density": 2.7423573268605357,
"density_atomic": 0.070816836831246,
"volume": 2146.3822277491804,
"volume_molar": 8.503826250176278,
"formula_full": "K16 Mn16 Be24 F96",
"formula_reduced": "K2Mn2Be3F12",
"formula_anonymous": "A2B2C3D12",
"energy": -939.08087855,
"energy_per_atom": -6.178163674671052,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -868.0408785500001,
"band_gap": 4.7164,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 80.0033448,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:09.784000Z",
"spacegroup": 4
},
{
"id": "mp-1195410",
"created_at": "2022-09-04T14:41:03.696653Z",
"structure_string": "U8 H72 C16 Se12 N8 O68\n1.0\n11.409376 0.000000 0.000000\n0.000000 11.451869 0.000000\n0.000000 0.000000 17.286588\nU H C Se N O\n8 72 16 12 8 68\ndirect\n0.678335 0.663271 0.458271 U\n0.821665 0.336729 0.958271 U\n0.178335 0.836729 0.541729 U\n0.321665 0.163271 0.041729 U\n0.606602 0.127497 0.509703 U\n0.893398 0.872503 0.009703 U\n0.106602 0.372503 0.490297 U\n0.393398 0.627497 0.990297 U\n0.421782 0.315172 0.454177 H\n0.078218 0.684828 0.954177 H\n0.921782 0.184828 0.545823 H\n0.578218 0.815172 0.045823 H\n0.547215 0.367464 0.440192 H\n0.952785 0.632536 0.940192 H\n0.047215 0.132536 0.559808 H\n0.452785 0.867464 0.059808 H\n0.699837 0.341997 0.154544 H\n0.800163 0.658003 0.654544 H\n0.199837 0.158003 0.845456 H\n0.300163 0.841997 0.345456 H\n0.749094 0.367033 0.244304 H\n0.750906 0.632967 0.744304 H\n0.249094 0.132967 0.755696 H\n0.250906 0.867033 0.255696 H\n0.595051 0.262912 0.281530 H\n0.904949 0.737088 0.781530 H\n0.095051 0.237088 0.718470 H\n0.404949 0.762912 0.218470 H\n0.517297 0.292401 0.193961 H\n0.982703 0.707599 0.693961 H\n0.017297 0.207599 0.806039 H\n0.482703 0.792401 0.306039 H\n0.521307 0.399537 0.269693 H\n0.978693 0.600463 0.769693 H\n0.021307 0.100463 0.730307 H\n0.478693 0.899537 0.230307 H\n0.648749 0.552964 0.248520 H\n0.851251 0.447036 0.748520 H\n0.148749 0.947036 0.751480 H\n0.351251 0.052964 0.251480 H\n0.603592 0.528838 0.149993 H\n0.896408 0.471162 0.649993 H\n0.103592 0.971162 0.850007 H\n0.396408 0.028838 0.350007 H\n0.755992 0.543430 0.172943 H\n0.744008 0.456570 0.672943 H\n0.255992 0.956570 0.827057 H\n0.244008 0.043430 0.327057 H\n0.455953 0.556695 0.786316 H\n0.044047 0.443305 0.286316 H\n0.955953 0.943305 0.213684 H\n0.544047 0.056695 0.713684 H\n0.462065 0.640481 0.707177 H\n0.037935 0.359519 0.207177 H\n0.962065 0.859519 0.292823 H\n0.537935 0.140481 0.792823 H\n0.256204 0.504097 0.763719 H\n0.243796 0.495903 0.263719 H\n0.756204 0.995903 0.236281 H\n0.743796 0.004097 0.736281 H\n0.260106 0.588645 0.675757 H\n0.239894 0.411355 0.175757 H\n0.760106 0.911355 0.324243 H\n0.739894 0.088645 0.824243 H\n0.275501 0.659519 0.767972 H\n0.224499 0.340481 0.267972 H\n0.775501 0.840481 0.232028 H\n0.724499 0.159519 0.732028 H\n0.482629 0.388646 0.722614 H\n0.017371 0.611354 0.222614 H\n0.982629 0.111354 0.277386 H\n0.517371 0.888646 0.777386 H\n0.536633 0.485140 0.648177 H\n0.963367 0.514860 0.148177 H\n0.036633 0.014860 0.351823 H\n0.463367 0.985140 0.851823 H\n0.388744 0.434556 0.646183 H\n0.111256 0.565444 0.146183 H\n0.888744 0.065444 0.353817 H\n0.611256 0.934556 0.853817 H\n0.570351 0.330722 0.239992 C\n0.929649 0.669278 0.739992 C\n0.070351 0.169278 0.760008 C\n0.429649 0.830722 0.260008 C\n0.671177 0.511269 0.193405 C\n0.828823 0.488731 0.693405 C\n0.171177 0.988731 0.806595 C\n0.328823 0.011269 0.306595 C\n0.294172 0.580308 0.734712 C\n0.205828 0.419692 0.234712 C\n0.794172 0.919692 0.265288 C\n0.705828 0.080308 0.765288 C\n0.461171 0.461017 0.683794 C\n0.038829 0.538983 0.183794 C\n0.961171 0.038983 0.316206 C\n0.538829 0.961017 0.816206 C\n0.505524 0.846442 0.597633 Se\n0.994476 0.153558 0.097633 Se\n0.005524 0.653558 0.402367 Se\n0.494476 0.346442 0.902367 Se\n0.854110 0.915443 0.542757 Se\n0.645890 0.084557 0.042757 Se\n0.354110 0.584557 0.457243 Se\n0.145890 0.415443 0.957243 Se\n0.797699 0.360061 0.409958 Se\n0.702301 0.639939 0.909958 Se\n0.297699 0.139939 0.590042 Se\n0.202301 0.860061 0.090042 Se\n0.679396 0.382827 0.206379 N\n0.820604 0.617173 0.706379 N\n0.179396 0.117173 0.793621 N\n0.320604 0.882827 0.293621 N\n0.423892 0.565126 0.730534 N\n0.076108 0.434874 0.230534 N\n0.923892 0.934874 0.269466 N\n0.576108 0.065126 0.769466 N\n0.728536 0.621031 0.553612 O\n0.771464 0.378969 0.053612 O\n0.228536 0.878969 0.446388 O\n0.271464 0.121031 0.946388 O\n0.629013 0.705619 0.363110 O\n0.870987 0.294381 0.863110 O\n0.129013 0.794381 0.636890 O\n0.370987 0.205619 0.136890 O\n0.541025 0.795615 0.509545 O\n0.958975 0.204385 0.009545 O\n0.041025 0.704385 0.490455 O\n0.458975 0.295615 0.990455 O\n0.544607 0.758760 0.668745 O\n0.955393 0.241240 0.168745 O\n0.044607 0.741240 0.331255 O\n0.455393 0.258760 0.831255 O\n0.361127 0.872086 0.602327 O\n0.138873 0.127914 0.102327 O\n0.861127 0.627914 0.397673 O\n0.638873 0.372086 0.897673 O\n0.571593 0.977966 0.607359 O\n0.928407 0.022034 0.107359 O\n0.071593 0.522034 0.392641 O\n0.428407 0.477966 0.892641 O\n0.835713 0.854687 0.627617 O\n0.664287 0.145313 0.127617 O\n0.335713 0.645313 0.372383 O\n0.164287 0.354687 0.872383 O\n0.792078 0.838925 0.469802 O\n0.707922 0.161075 0.969802 O\n0.292078 0.661075 0.530198 O\n0.207922 0.338925 0.030198 O\n0.995847 0.940497 0.520334 O\n0.504153 0.059503 0.020334 O\n0.495847 0.559503 0.479666 O\n0.004153 0.440497 0.979666 O\n0.794846 0.051671 0.539691 O\n0.705154 0.948329 0.039691 O\n0.294846 0.448329 0.460309 O\n0.205154 0.551671 0.960309 O\n0.625173 0.226386 0.590265 O\n0.874827 0.773614 0.090265 O\n0.125173 0.273614 0.409735 O\n0.374827 0.726386 0.909735 O\n0.586069 0.029999 0.429029 O\n0.913931 0.970001 0.929029 O\n0.086069 0.470001 0.570971 O\n0.413931 0.529999 0.070971 O\n0.502426 0.293467 0.441332 O\n0.997574 0.706533 0.941332 O\n0.002426 0.206533 0.558668 O\n0.497574 0.793467 0.058668 O\n0.739236 0.227988 0.428439 O\n0.760764 0.772012 0.928439 O\n0.239236 0.272012 0.571561 O\n0.260764 0.727988 0.071561 O\n0.899317 0.386112 0.478047 O\n0.600683 0.613888 0.978047 O\n0.399317 0.113888 0.521953 O\n0.100683 0.886112 0.021953 O\n0.686469 0.455904 0.419897 O\n0.813531 0.544096 0.919897 O\n0.186469 0.044096 0.580103 O\n0.313531 0.955904 0.080103 O\n0.851896 0.360719 0.321432 O\n0.648104 0.639281 0.821432 O\n0.351896 0.139281 0.678568 O\n0.148104 0.860719 0.178568 O\n",
"nsites": 184,
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"elements": [
"U",
"H",
"C",
"Se",
"N",
"O"
],
"chemical_system": "C-H-N-O-Se-U",
"density": 3.1734670800177556,
"density_atomic": 0.08146485288151457,
"volume": 2258.6427580936806,
"volume_molar": 7.392317725975421,
"formula_full": "U8 H72 C16 Se12 N8 O68",
"formula_reduced": "U2H18C4Se3N2O17",
"formula_anonymous": "A2B2C3D4E17F18",
"energy": -1148.54302705,
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"energy_uncorrected": -1098.93902705,
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"updated_at": "2021-11-28T01:35:10.655000Z",
"spacegroup": 19
},
{
"id": "mp-10417",
"created_at": "2022-09-04T14:41:03.699499Z",
"structure_string": "K2 Sb2 O4\n1.0\n4.338927 3.985104 0.000000\n-4.338927 3.985104 0.000000\n0.000000 3.260804 4.650385\nK Sb O\n2 2 4\ndirect\n0.636637 0.363363 0.250000 K\n0.363363 0.636637 0.750000 K\n0.906959 0.093041 0.750000 Sb\n0.093041 0.906959 0.250000 Sb\n0.766072 0.868633 0.220289 O\n0.131367 0.233928 0.279711 O\n0.868633 0.766072 0.720289 O\n0.233928 0.131367 0.779711 O\n",
"nsites": 8,
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"elements": [
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"Sb",
"O"
],
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"density": 3.98266536384063,
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"volume": 160.82031482170882,
"volume_molar": 12.106032161548061,
"formula_full": "K2 Sb2 O4",
"formula_reduced": "KSbO2",
"formula_anonymous": "ABC2",
"energy": -45.36423745,
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"updated_at": "2021-11-28T01:35:09.354000Z",
"spacegroup": 15
},
{
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"id": "mp-21074",
"created_at": "2022-09-04T14:41:03.812712Z",
"structure_string": "Cr4 Hg2 O8\n1.0\n0.000000 4.425608 4.425608\n4.425608 0.000000 4.425608\n4.425608 4.425608 0.000000\nCr Hg O\n4 2 8\ndirect\n0.625000 0.625000 0.125000 Cr\n0.625000 0.125000 0.625000 Cr\n0.125000 0.625000 0.625000 Cr\n0.625000 0.625000 0.625000 Cr\n0.250000 0.250000 0.250000 Hg\n0.000000 0.000000 0.000000 Hg\n0.395800 0.395800 0.395800 O\n0.437400 0.854200 0.854200 O\n0.854200 0.854200 0.437400 O\n0.854200 0.437400 0.854200 O\n0.395800 0.395800 0.812600 O\n0.395800 0.812600 0.395800 O\n0.854200 0.854200 0.854200 O\n0.812600 0.395800 0.395800 O\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Cr",
"Hg",
"O"
],
"chemical_system": "Cr-Hg-O",
"density": 7.060928227847675,
"density_atomic": 0.08075682006809787,
"volume": 173.35997118502877,
"volume_molar": 7.457129633041338,
"formula_full": "Cr4 Hg2 O8",
"formula_reduced": "Cr2HgO4",
"formula_anonymous": "AB2C4",
"energy": -105.22026958,
"energy_per_atom": -7.515733541428571,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -91.72826958,
"band_gap": 1.2575000000000005,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.0000272,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:16.953000Z",
"spacegroup": 227
}
]
}