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{
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"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=formation_energy&page=12166",
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"results": [
{
"id": "mp-1233407",
"created_at": "2022-09-04T14:47:13.874004Z",
"structure_string": "Sr4 Ca1 Mn2 Ga2 O10\n1.0\n0.017025 -0.526660 6.156963\n-0.016265 6.181177 -0.535108\n-8.207931 2.846775 2.790000\nSr Ca Mn Ga O\n4 1 2 2 10\ndirect\n0.031545 0.680981 0.783314 Sr\n0.932480 0.359316 0.205069 Sr\n0.690140 0.033111 0.780890 Sr\n0.361924 0.937180 0.204483 Sr\n0.373762 0.367411 0.759733 Ca\n0.482012 0.487780 0.042885 Mn\n0.973107 0.971926 0.042589 Mn\n0.690753 0.693078 0.475632 Ga\n0.334294 0.330553 0.475858 Ga\n0.239341 0.246280 0.014387 O\n0.250992 0.751397 0.002553 O\n0.749565 0.250393 0.994476 O\n0.754337 0.749308 0.996360 O\n0.689880 0.692559 0.679855 O\n0.308699 0.299967 0.292797 O\n0.132333 0.125969 0.680202 O\n0.898445 0.907560 0.292565 O\n0.353997 0.638489 0.502499 O\n0.645250 0.357695 0.502423 O\n",
"nsites": 19,
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"elements": [
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"Ca",
"Mn",
"Ga",
"O"
],
"chemical_system": "Ca-Ga-Mn-O-Sr",
"density": 4.283635468840556,
"density_atomic": 0.0612767016330311,
"volume": 310.06890863326237,
"volume_molar": 9.82778217415308,
"formula_full": "Sr4 Ca1 Mn2 Ga2 O10",
"formula_reduced": "Sr4CaMn2(GaO5)2",
"formula_anonymous": "AB2C2D4E10",
"energy": -130.43474178,
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"energy_uncorrected": -120.22874178,
"band_gap": 0.0,
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"is_magnetic": true,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:38:00.214000Z",
"spacegroup": 8
},
{
"id": "mp-1200788",
"created_at": "2022-09-04T14:47:13.881840Z",
"structure_string": "Cu12 P32 Se24 Br12\n1.0\n6.593497 0.000000 0.000000\n0.000000 11.626881 0.000000\n0.000000 0.000000 27.464890\nCu P Se Br\n12 32 24 12\ndirect\n0.701823 0.362172 0.750000 Cu\n0.201823 0.137828 0.750000 Cu\n0.298177 0.637828 0.250000 Cu\n0.798177 0.862172 0.250000 Cu\n0.239147 0.361147 0.503710 Cu\n0.739147 0.138853 0.996290 Cu\n0.760853 0.638853 0.003710 Cu\n0.260853 0.861147 0.496290 Cu\n0.760853 0.638853 0.496290 Cu\n0.260853 0.861147 0.003710 Cu\n0.239147 0.361147 0.996290 Cu\n0.739147 0.138853 0.503710 Cu\n0.598582 0.452872 0.681819 P\n0.098582 0.047128 0.818181 P\n0.401418 0.547128 0.181819 P\n0.901418 0.952872 0.318181 P\n0.401418 0.547128 0.318181 P\n0.901418 0.952872 0.181819 P\n0.598582 0.452872 0.818181 P\n0.098582 0.047128 0.681819 P\n0.639326 0.574613 0.568221 P\n0.139326 0.925387 0.931779 P\n0.360674 0.425387 0.068221 P\n0.860674 0.074613 0.431779 P\n0.360674 0.425387 0.431779 P\n0.860674 0.074613 0.068221 P\n0.639326 0.574613 0.931779 P\n0.139326 0.925387 0.568221 P\n0.345908 0.636219 0.602139 P\n0.845908 0.863781 0.897861 P\n0.654092 0.363781 0.102139 P\n0.154092 0.136219 0.397861 P\n0.654092 0.363781 0.397861 P\n0.154092 0.136219 0.102139 P\n0.345908 0.636219 0.897861 P\n0.845908 0.863781 0.602139 P\n0.371785 0.456049 0.569563 P\n0.871785 0.043951 0.930437 P\n0.628215 0.543951 0.069563 P\n0.128215 0.956049 0.430437 P\n0.628215 0.543951 0.430437 P\n0.128215 0.956049 0.069563 P\n0.371785 0.456049 0.930437 P\n0.871785 0.043951 0.569563 P\n0.424047 0.333326 0.631732 Se\n0.924047 0.166674 0.868268 Se\n0.575953 0.666674 0.131732 Se\n0.075953 0.833326 0.368268 Se\n0.575953 0.666674 0.368268 Se\n0.075953 0.833326 0.131732 Se\n0.424047 0.333326 0.868268 Se\n0.924047 0.166674 0.631732 Se\n0.843280 0.520917 0.630492 Se\n0.343280 0.979083 0.869508 Se\n0.156720 0.479083 0.130492 Se\n0.656720 0.020917 0.369508 Se\n0.156720 0.479083 0.369508 Se\n0.656720 0.020917 0.130492 Se\n0.843280 0.520917 0.869508 Se\n0.343280 0.979083 0.630492 Se\n0.389023 0.610765 0.683037 Se\n0.889023 0.889235 0.816963 Se\n0.610977 0.389235 0.183037 Se\n0.110977 0.110765 0.316963 Se\n0.610977 0.389235 0.316963 Se\n0.110977 0.110765 0.183037 Se\n0.389023 0.610765 0.816963 Se\n0.889023 0.889235 0.683037 Se\n0.074029 0.340342 0.750000 Br\n0.574029 0.159658 0.750000 Br\n0.925971 0.659658 0.250000 Br\n0.425971 0.840342 0.250000 Br\n0.869773 0.339692 0.512039 Br\n0.369773 0.160308 0.987961 Br\n0.130227 0.660308 0.012039 Br\n0.630227 0.839692 0.487961 Br\n0.130227 0.660308 0.487961 Br\n0.630227 0.839692 0.012039 Br\n0.869773 0.339692 0.987961 Br\n0.369773 0.160308 0.512039 Br\n",
"nsites": 80,
"nelements": 4,
"elements": [
"Cu",
"P",
"Se",
"Br"
],
"chemical_system": "Br-Cu-P-Se",
"density": 3.6338500213369707,
"density_atomic": 0.03799558036807861,
"volume": 2105.5080413302685,
"volume_molar": 15.849582245253467,
"formula_full": "Cu12 P32 Se24 Br12",
"formula_reduced": "Cu3P8(Se2Br)3",
"formula_anonymous": "A3B3C6D8",
"energy": -358.27111961,
"energy_per_atom": -4.478388995125,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -340.53511961,
"band_gap": 1.3645999999999998,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0281683,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:00.224000Z",
"spacegroup": 62
},
{
"id": "mp-1101069",
"created_at": "2022-09-04T14:47:14.201402Z",
"structure_string": "Cr2 P2 Se6\n1.0\n5.494194 3.177419 0.000000\n-5.494194 3.177419 0.000000\n0.000000 2.108830 6.687189\nCr P Se\n2 2 6\ndirect\n0.667296 0.332704 0.000000 Cr\n0.332704 0.667296 0.000000 Cr\n0.056671 0.056671 0.831700 P\n0.943329 0.943329 0.168300 P\n0.711632 0.711632 0.770585 Se\n0.288368 0.288368 0.229415 Se\n0.076205 0.440333 0.771228 Se\n0.440333 0.076205 0.771228 Se\n0.923795 0.559667 0.228772 Se\n0.559667 0.923795 0.228772 Se\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Cr",
"P",
"Se"
],
"chemical_system": "Cr-P-Se",
"density": 4.549599723463025,
"density_atomic": 0.042829985566508834,
"volume": 233.48128344501615,
"volume_molar": 14.06057153731345,
"formula_full": "Cr2 P2 Se6",
"formula_reduced": "CrPSe3",
"formula_anonymous": "ABC3",
"energy": -56.55635716,
"energy_per_atom": -5.655635716,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
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"energy_uncorrected": -53.72435716,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 5.8711051,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:56.493000Z",
"spacegroup": 12
},
{
"id": "mp-777466",
"created_at": "2022-09-04T14:47:14.209811Z",
"structure_string": "Li16 Fe8 F32\n1.0\n-6.149850 6.149850 4.186716\n6.149850 -6.149850 4.186716\n6.149850 6.149850 -4.186716\nLi Fe F\n16 8 32\ndirect\n0.765210 0.375000 0.890210 Li\n0.381363 0.881363 0.762726 Li\n0.131363 0.868637 0.000000 Li\n0.125000 0.515210 0.890210 Li\n0.625000 0.234790 0.109790 Li\n0.118637 0.618637 0.237274 Li\n0.868637 0.131363 0.000000 Li\n0.484790 0.875000 0.109790 Li\n0.765210 0.875000 0.390210 Li\n0.131363 0.131363 0.262726 Li\n0.381363 0.618637 0.500000 Li\n0.125000 0.234790 0.609790 Li\n0.625000 0.515210 0.390210 Li\n0.868637 0.868637 0.737274 Li\n0.118637 0.881363 0.500000 Li\n0.484790 0.375000 0.609790 Li\n0.469216 0.101679 0.367537 Fe\n0.515858 0.648321 0.867537 Fe\n0.351679 0.484142 0.132463 Fe\n0.898321 0.530784 0.632463 Fe\n0.351679 0.219216 0.867537 Fe\n0.898321 0.265858 0.367537 Fe\n0.734142 0.101679 0.632463 Fe\n0.780784 0.648321 0.132463 Fe\n0.512001 0.142803 0.884742 F\n0.991939 0.607197 0.869199 F\n0.857197 0.487999 0.115258 F\n0.877259 0.262001 0.869199 F\n0.392803 0.008061 0.130801 F\n0.372741 0.741939 0.884742 F\n0.753602 0.881311 0.872292 F\n0.240981 0.868689 0.372292 F\n0.737999 0.122741 0.130801 F\n0.258061 0.627259 0.115258 F\n0.271934 0.394416 0.877518 F\n0.733102 0.355584 0.377518 F\n0.644416 0.266898 0.622482 F\n0.118689 0.990981 0.872292 F\n0.605584 0.483102 0.877518 F\n0.605584 0.728066 0.122482 F\n0.118689 0.246398 0.127708 F\n0.644416 0.021934 0.377518 F\n0.131311 0.503602 0.372292 F\n0.131311 0.759019 0.627708 F\n0.516898 0.394416 0.122482 F\n0.978066 0.355584 0.622482 F\n0.512001 0.627259 0.369199 F\n0.991939 0.122741 0.384742 F\n0.009019 0.881311 0.127708 F\n0.496398 0.868689 0.627708 F\n0.857197 0.741939 0.369199 F\n0.877259 0.008061 0.615258 F\n0.392803 0.262001 0.384742 F\n0.372741 0.487999 0.630801 F\n0.258061 0.142803 0.630801 F\n0.737999 0.607197 0.615258 F\n",
"nsites": 56,
"nelements": 3,
"elements": [
"Li",
"Fe",
"F"
],
"chemical_system": "F-Fe-Li",
"density": 3.056310924039546,
"density_atomic": 0.08841490555464272,
"volume": 633.3773660527244,
"volume_molar": 6.811227951013485,
"formula_full": "Li16 Fe8 F32",
"formula_reduced": "Li2FeF4",
"formula_anonymous": "AB2C4",
"energy": -321.53348511,
"energy_per_atom": -5.741669376964286,
"energy_above_hull": null,
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"energy_uncorrected": -288.70148511,
"band_gap": 3.7132,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:37:58.965000Z",
"spacegroup": 141
},
{
"id": "mp-1019514",
"created_at": "2022-09-04T14:47:14.328793Z",
"structure_string": "Al6 P6 O24\n1.0\n6.199832 0.000000 0.000000\n-1.613149 7.428184 0.000000\n-2.175432 -1.767842 8.233638\nAl P O\n6 6 24\ndirect\n0.238106 0.311615 0.580808 Al\n0.761894 0.688385 0.419192 Al\n0.531725 0.105207 0.789881 Al\n0.468275 0.894793 0.210119 Al\n0.015725 0.701049 0.977908 Al\n0.984275 0.298951 0.022092 Al\n0.990935 0.992782 0.740126 P\n0.009065 0.007218 0.259874 P\n0.800540 0.403652 0.656908 P\n0.199460 0.596348 0.343092 P\n0.477952 0.699310 0.869603 P\n0.522048 0.300690 0.130397 P\n0.053606 0.859688 0.845158 O\n0.946394 0.140312 0.154842 O\n0.224324 0.121167 0.732711 O\n0.775676 0.878833 0.267289 O\n0.863616 0.119735 0.826654 O\n0.136384 0.880265 0.173346 O\n0.828690 0.905100 0.573219 O\n0.171310 0.094900 0.426781 O\n0.937345 0.470005 0.844782 O\n0.062655 0.529995 0.155218 O\n0.738697 0.560991 0.583317 O\n0.261303 0.439009 0.416683 O\n0.934272 0.300579 0.569258 O\n0.065728 0.699421 0.430742 O\n0.561361 0.266063 0.649636 O\n0.438639 0.733937 0.350364 O\n0.644930 0.268640 0.989085 O\n0.355070 0.731360 0.010915 O\n0.479028 0.866701 0.788490 O\n0.520972 0.133299 0.211510 O\n0.719035 0.695515 0.961126 O\n0.280965 0.304485 0.038874 O\n0.344254 0.521531 0.749368 O\n0.655746 0.478469 0.250632 O\n",
"nsites": 36,
"nelements": 3,
"elements": [
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"P",
"O"
],
"chemical_system": "Al-O-P",
"density": 3.204336663784063,
"density_atomic": 0.09493976613987173,
"volume": 379.1877888867174,
"volume_molar": 6.343117330969378,
"formula_full": "Al6 P6 O24",
"formula_reduced": "AlPO4",
"formula_anonymous": "ABC4",
"energy": -283.05446189,
"energy_per_atom": -7.86262394138889,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:38:04.239000Z",
"spacegroup": 2
},
{
"id": "mp-1232995",
"created_at": "2022-09-04T14:47:14.422493Z",
"structure_string": "Rb2 Li1 Pu1 Cl4 O2\n1.0\n0.816225 0.000000 6.077848\n-5.975617 3.792831 -0.378501\n-5.975617 -3.792831 -0.378501\nRb Li Pu Cl O\n2 1 1 4 2\ndirect\n0.697499 0.868306 0.868306 Rb\n0.297459 0.157585 0.157585 Rb\n0.036272 0.645315 0.645315 Li\n0.478949 0.498115 0.498115 Pu\n0.787600 0.858713 0.379828 Cl\n0.787600 0.379828 0.858713 Cl\n0.224201 0.124557 0.662441 Cl\n0.224201 0.662441 0.124557 Cl\n0.624960 0.380452 0.380452 O\n0.330843 0.619134 0.619134 O\n",
"nsites": 10,
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"elements": [
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"Li",
"Pu",
"Cl",
"O"
],
"chemical_system": "Cl-Li-O-Pu-Rb",
"density": 3.621191624796052,
"density_atomic": 0.03660867376243157,
"volume": 273.15930822553224,
"volume_molar": 16.45003804038381,
"formula_full": "Rb2 Li1 Pu1 Cl4 O2",
"formula_reduced": "Rb2LiPu(Cl2O)2",
"formula_anonymous": "ABC2D2E4",
"energy": -60.26822173,
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"updated_at": "2021-11-28T01:38:00.483000Z",
"spacegroup": 8
},
{
"id": "mp-1227488",
"created_at": "2022-09-04T14:47:13.809196Z",
"structure_string": "Ca2 Bi4 Au12\n1.0\n2.851347 -4.938678 0.000000\n2.851347 4.938678 0.000000\n0.000000 0.000000 14.071254\nCa Bi Au\n2 4 12\ndirect\n0.000000 0.000000 0.583756 Ca\n0.666667 0.333333 0.913496 Ca\n0.666667 0.333333 0.665689 Bi\n0.333333 0.666667 0.006225 Bi\n0.000000 0.000000 0.328714 Bi\n0.333333 0.666667 0.251725 Bi\n0.832733 0.167267 0.123076 Au\n0.500017 0.499983 0.459136 Au\n0.166566 0.833434 0.793259 Au\n0.832733 0.665467 0.123076 Au\n0.500017 0.000033 0.459136 Au\n0.166566 0.333133 0.793259 Au\n0.666667 0.333333 0.291958 Au\n0.333333 0.666667 0.624417 Au\n0.000000 0.000000 0.957608 Au\n0.334533 0.167267 0.123076 Au\n0.999967 0.499983 0.459136 Au\n0.666867 0.833434 0.793259 Au\n",
"nsites": 18,
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"elements": [
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"Bi",
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],
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"volume": 396.29955280417107,
"volume_molar": 13.258731611732061,
"formula_full": "Ca2 Bi4 Au12",
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"energy": -64.16806052,
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"updated_at": "2021-11-28T01:37:57.044000Z",
"spacegroup": 156
},
{
"id": "mp-1227250",
"created_at": "2022-09-04T14:47:13.812751Z",
"structure_string": "Co2 Sb4 N12 F18\n1.0\n8.091338 0.000000 -1.875837\n0.000000 7.957564 0.000000\n-2.814739 0.000000 12.246587\nCo Sb N F\n2 4 12 18\ndirect\n0.451617 0.515330 0.426846 Co\n0.548383 0.015330 0.073154 Co\n0.058661 0.395636 0.833372 Sb\n0.941339 0.895636 0.666628 Sb\n0.907675 0.537893 0.184770 Sb\n0.092325 0.037893 0.315230 Sb\n0.742202 0.282064 0.393932 N\n0.257798 0.782064 0.106068 N\n0.269994 0.711262 0.584544 N\n0.730006 0.211262 0.915456 N\n0.441061 0.386976 0.520831 N\n0.558939 0.886976 0.979169 N\n0.579723 0.673375 0.484416 N\n0.420277 0.173375 0.015584 N\n0.613731 0.164166 0.834961 N\n0.386269 0.664166 0.665039 N\n0.379403 0.857575 0.122663 N\n0.620597 0.357575 0.377337 N\n0.814271 0.444735 0.746248 F\n0.185729 0.944735 0.753752 F\n0.250723 0.571041 0.299204 F\n0.749277 0.071041 0.200796 F\n0.085128 0.327010 0.697288 F\n0.914872 0.827010 0.802712 F\n0.915306 0.621663 0.331157 F\n0.084694 0.121663 0.168843 F\n0.064116 0.167169 0.875687 F\n0.935884 0.667169 0.624313 F\n0.902702 0.771516 0.133857 F\n0.097298 0.271516 0.366143 F\n0.237552 0.558545 0.861110 F\n0.762448 0.058545 0.638890 F\n0.647130 0.519032 0.120352 F\n0.352870 0.019032 0.379648 F\n0.946665 0.963512 0.523731 F\n0.053335 0.463512 0.976269 F\n",
"nsites": 36,
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"elements": [
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"F"
],
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