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{
"count": 146323,
"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=band_gap&page=38",
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"results": [
{
"id": "mp-1028051",
"created_at": "2022-09-04T14:39:07.529446Z",
"structure_string": "K1 Y1 Mg14\n1.0\n6.637377 -0.000132 0.000000\n-3.318803 5.748335 0.000000\n0.000000 0.000000 10.595525\nK Y Mg\n1 1 14\ndirect\n0.166143 0.833071 0.125000 K\n0.172309 0.336154 0.125000 Y\n0.165400 0.332699 0.625000 Mg\n0.166585 0.833292 0.625000 Mg\n0.662477 0.328392 0.125000 Mg\n0.667518 0.334028 0.625000 Mg\n0.662477 0.834085 0.125000 Mg\n0.667518 0.833489 0.625000 Mg\n0.339455 0.176173 0.386876 Mg\n0.339455 0.176173 0.863124 Mg\n0.339455 0.663283 0.386876 Mg\n0.339455 0.663283 0.863124 Mg\n0.832555 0.166278 0.376484 Mg\n0.832555 0.166278 0.873516 Mg\n0.823321 0.661661 0.382715 Mg\n0.823321 0.661661 0.867285 Mg\n",
"nsites": 16,
"nelements": 3,
"elements": [
"K",
"Y",
"Mg"
],
"chemical_system": "K-Mg-Y",
"density": 1.9235046111393883,
"density_atomic": 0.03957891939939375,
"volume": 404.25560482192145,
"volume_molar": 15.215525970353411,
"formula_full": "K1 Y1 Mg14",
"formula_reduced": "KYMg14",
"formula_anonymous": "ABC14",
"energy": -28.29787166,
"energy_per_atom": -1.76861697875,
"energy_above_hull": null,
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"energy_uncorrected": -28.29787166,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.2e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:28.248000Z",
"spacegroup": 38
},
{
"id": "mp-1211907",
"created_at": "2022-09-04T14:39:08.418941Z",
"structure_string": "Mg10 Cr2 Si8 O36\n1.0\n5.333645 0.000000 0.000000\n-2.647664 4.670994 0.000000\n-0.169142 -0.263317 29.478535\nMg Cr Si O\n10 2 8 36\ndirect\n0.991841 0.382030 0.468322 Mg\n0.650807 0.035507 0.716738 Mg\n0.002910 0.682145 0.716518 Mg\n0.997488 0.365796 0.965298 Mg\n0.649804 0.338713 0.216915 Mg\n0.325422 0.357098 0.716407 Mg\n0.333756 0.031367 0.468193 Mg\n0.002458 0.043193 0.216697 Mg\n0.651601 0.711860 0.965025 Mg\n0.325934 0.690961 0.216797 Mg\n0.259613 0.973780 0.970701 Cr\n0.602445 0.637195 0.464131 Cr\n0.660601 0.027045 0.311309 Si\n0.328173 0.023208 0.622009 Si\n0.994973 0.358998 0.622005 Si\n0.992561 0.354059 0.122374 Si\n0.659241 0.357148 0.811142 Si\n0.326412 0.692480 0.810963 Si\n0.326982 0.361679 0.311292 Si\n0.326269 0.019396 0.122245 Si\n0.626733 0.054397 0.938623 O\n0.176548 0.685441 0.104164 O\n0.655207 0.353057 0.755203 O\n0.682145 0.022008 0.496328 O\n0.996973 0.354974 0.178161 O\n0.980662 0.011106 0.745619 O\n0.994848 0.183031 0.330399 O\n0.960924 0.725912 0.495271 O\n0.675698 0.690030 0.187948 O\n0.321643 0.687290 0.755094 O\n0.658230 0.204912 0.103339 O\n0.314042 0.733999 0.001138 O\n0.672533 0.706151 0.687685 O\n0.332025 0.027769 0.677828 O\n0.505317 0.025319 0.829279 O\n0.332975 0.024144 0.178079 O\n0.027217 0.745076 0.931347 O\n0.184582 0.213913 0.603768 O\n0.997108 0.364437 0.677817 O\n0.642806 0.394592 0.432071 O\n0.139196 0.166723 0.103613 O\n0.138662 0.690743 0.603454 O\n0.944012 0.993292 0.440523 O\n0.655974 0.027300 0.255492 O\n0.019901 0.026999 0.001582 O\n0.661135 0.167293 0.603303 O\n0.319666 0.357163 0.255486 O\n0.358540 0.695548 0.434214 O\n0.611293 0.325592 0.994074 O\n0.993618 0.536084 0.829660 O\n0.506420 0.206950 0.330177 O\n0.482877 0.515155 0.829843 O\n0.976416 0.691989 0.245861 O\n0.340635 0.339713 0.938838 O\n0.372944 0.412950 0.503256 O\n0.483205 0.695294 0.329381 O\n",
"nsites": 56,
"nelements": 4,
"elements": [
"Mg",
"Cr",
"Si",
"O"
],
"chemical_system": "Cr-Mg-O-Si",
"density": 2.5950152090922196,
"density_atomic": 0.07625155677324152,
"volume": 734.4112352556155,
"volume_molar": 7.897728275776412,
"formula_full": "Mg10 Cr2 Si8 O36",
"formula_reduced": "Mg5Cr(Si2O9)2",
"formula_anonymous": "AB4C5D18",
"energy": -400.96550333,
"energy_per_atom": -7.16009827375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -372.23550333,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.000024,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:26.610000Z",
"spacegroup": 1
},
{
"id": "mp-1521652",
"created_at": "2022-09-04T14:39:08.161701Z",
"structure_string": "Ba1 Na1 Pr1 Sb1 O6\n1.0\n-0.000000 -4.339917 -4.339917\n4.339917 -0.000000 -4.339917\n4.339917 -4.339917 -0.000000\nBa Na Pr Sb O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Ba\n0.750000 0.750000 0.750000 Na\n-0.000000 -0.000000 0.000000 Pr\n0.500000 0.500000 0.500000 Sb\n0.730537 0.269463 0.269463 O\n0.269463 0.730537 0.730537 O\n0.730537 0.269463 0.730537 O\n0.269463 0.730537 0.269463 O\n0.730537 0.730537 0.269463 O\n0.269463 0.269463 0.730537 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"Ba",
"Na",
"Pr",
"Sb",
"O"
],
"chemical_system": "Ba-Na-O-Pr-Sb",
"density": 5.271402008302891,
"density_atomic": 0.06116820454281575,
"volume": 163.48362805058838,
"volume_molar": 9.845214200761275,
"formula_full": "Ba1 Na1 Pr1 Sb1 O6",
"formula_reduced": "BaNaPrSbO6",
"formula_anonymous": "ABCDE6",
"energy": -67.20785656999999,
"energy_per_atom": -6.720785656999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -63.08585657,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.9999999,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:31.389000Z",
"spacegroup": 216
},
{
"id": "mp-1076207",
"created_at": "2022-09-04T14:39:08.164046Z",
"structure_string": "Ca28 Mg4 Ti4 Mn28 O80\n1.0\n-0.024648 -0.057951 10.914664\n11.155274 0.014015 -0.024895\n-5.545438 15.023059 -5.524998\nCa Mg Ti Mn O\n28 4 4 28 80\ndirect\n0.306147 0.064840 0.605844 Ca\n0.309064 0.565163 0.608139 Ca\n0.807719 0.062112 0.605119 Ca\n0.802092 0.560472 0.109675 Ca\n0.806839 0.564761 0.608838 Ca\n0.195724 0.432206 0.390050 Ca\n0.203321 0.435512 0.895736 Ca\n0.194116 0.936386 0.388177 Ca\n0.190147 0.941622 0.893163 Ca\n0.694501 0.433201 0.391602 Ca\n0.686422 0.430357 0.889637 Ca\n0.690172 0.934116 0.389568 Ca\n0.692378 0.940768 0.889796 Ca\n0.055799 0.293584 0.111726 Ca\n0.051503 0.290181 0.605968 Ca\n0.056623 0.795144 0.608921 Ca\n0.555535 0.299666 0.111200 Ca\n0.557147 0.293511 0.606823 Ca\n0.547554 0.781109 0.112952 Ca\n0.557077 0.792473 0.607573 Ca\n0.441167 0.203292 0.386618 Ca\n0.444733 0.210019 0.892410 Ca\n0.444718 0.707067 0.388060 Ca\n0.432759 0.701195 0.885701 Ca\n0.939128 0.203442 0.386997 Ca\n0.945487 0.199034 0.890769 Ca\n0.953138 0.707395 0.391306 Ca\n0.947513 0.704925 0.890087 Ca\n0.282819 0.084886 0.123819 Mg\n0.276293 0.584585 0.119754 Mg\n0.778031 0.089553 0.121826 Mg\n0.032118 0.785308 0.124084 Mg\n0.013699 0.996718 0.008357 Ti\n0.005165 0.500107 0.996644 Ti\n0.504497 0.002138 0.002389 Ti\n0.758273 0.757765 0.003478 Ti\n0.004825 0.996194 0.496381 Mn\n0.008260 0.500157 0.499793 Mn\n0.503799 0.997714 0.497483 Mn\n0.505082 0.499581 0.000676 Mn\n0.507572 0.499186 0.498839 Mn\n0.260489 0.251692 0.005657 Mn\n0.254353 0.250927 0.498637 Mn\n0.261653 0.751964 0.001975 Mn\n0.259285 0.750173 0.500514 Mn\n0.758621 0.245086 0.000934 Mn\n0.755526 0.248486 0.498262 Mn\n0.755471 0.746685 0.497796 Mn\n0.091886 0.088134 0.245207 Mn\n0.107541 0.101393 0.750921 Mn\n0.108412 0.599912 0.250256 Mn\n0.105793 0.590367 0.750352 Mn\n0.594637 0.088931 0.245781 Mn\n0.610446 0.099738 0.748963 Mn\n0.598140 0.595505 0.247179 Mn\n0.615597 0.592927 0.752164 Mn\n0.355394 0.407104 0.246233 Mn\n0.355783 0.401155 0.748237 Mn\n0.339561 0.900747 0.240866 Mn\n0.364167 0.911224 0.751262 Mn\n0.858773 0.406105 0.251331 Mn\n0.858405 0.399392 0.750472 Mn\n0.850667 0.907378 0.245808 Mn\n0.864203 0.905001 0.750619 Mn\n0.122531 0.121305 0.488752 O\n0.117262 0.129577 0.984664 O\n0.124791 0.618334 0.482832 O\n0.121997 0.625122 0.980498 O\n0.619620 0.117678 0.483315 O\n0.619912 0.123308 0.979580 O\n0.623410 0.617231 0.483434 O\n0.624207 0.636146 0.988019 O\n0.164794 0.400022 0.034185 O\n0.140383 0.383351 0.518224 O\n0.179002 0.911737 0.026224 O\n0.139998 0.881322 0.517427 O\n0.643341 0.377484 0.009591 O\n0.639829 0.381019 0.516931 O\n0.678379 0.907934 0.028456 O\n0.636592 0.879066 0.512822 O\n0.371958 0.117632 0.487763 O\n0.371549 0.108784 0.981721 O\n0.373707 0.615378 0.481459 O\n0.368157 0.614804 0.979793 O\n0.869658 0.111458 0.480817 O\n0.873604 0.101772 0.989339 O\n0.872173 0.613330 0.478930 O\n0.868161 0.598617 0.979802 O\n0.392867 0.370947 0.011733 O\n0.387674 0.383867 0.513567 O\n0.412502 0.872791 0.016589 O\n0.389988 0.885560 0.517534 O\n0.898343 0.376528 0.017173 O\n0.888329 0.383682 0.514630 O\n0.933385 0.860875 0.026255 O\n0.884154 0.878052 0.507263 O\n0.101047 0.106669 0.133149 O\n0.073728 0.092174 0.632122 O\n0.090148 0.612772 0.129860 O\n0.081520 0.599749 0.629438 O\n0.594318 0.105530 0.128698 O\n0.581267 0.094740 0.631866 O\n0.593173 0.587443 0.133095 O\n0.582030 0.597899 0.629150 O\n0.452213 0.401480 0.368465 O\n0.447248 0.406390 0.866016 O\n0.438957 0.906173 0.367854 O\n0.465786 0.900561 0.873955 O\n0.954175 0.399655 0.370575 O\n0.969175 0.396673 0.875546 O\n0.955736 0.904715 0.368332 O\n0.960918 0.904095 0.876004 O\n0.340068 0.264170 0.130433 O\n0.329613 0.287851 0.632173 O\n0.338175 0.761734 0.127531 O\n0.336580 0.781768 0.630510 O\n0.825717 0.272622 0.129377 O\n0.832456 0.277335 0.627217 O\n0.848710 0.770524 0.130694 O\n0.835948 0.782994 0.627706 O\n0.194119 0.211462 0.369179 O\n0.197077 0.214698 0.869895 O\n0.200137 0.721209 0.371245 O\n0.203304 0.726547 0.871683 O\n0.694960 0.216437 0.368508 O\n0.707945 0.210210 0.867906 O\n0.679166 0.711167 0.364998 O\n0.714829 0.728267 0.876656 O\n0.400097 0.074975 0.238664 O\n0.428639 0.087600 0.750908 O\n0.406826 0.581659 0.236525 O\n0.423923 0.565595 0.749843 O\n0.897440 0.082371 0.237429 O\n0.925673 0.081460 0.749794 O\n0.921596 0.575890 0.249065 O\n0.917037 0.575260 0.750462 O\n0.169014 0.427801 0.249615 O\n0.174651 0.415468 0.750635 O\n0.147432 0.908901 0.239678 O\n0.176735 0.939649 0.751857 O\n0.669274 0.437034 0.251227 O\n0.669099 0.415433 0.752119 O\n0.662281 0.916498 0.248123 O\n0.676024 0.936515 0.749495 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"Ca",
"Mg",
"Ti",
"Mn",
"O"
],
"chemical_system": "Ca-Mg-Mn-O-Ti",
"density": 3.8450120356208535,
"density_atomic": 0.07884320072966014,
"volume": 1826.409870062878,
"volume_molar": 7.63812314095275,
"formula_full": "Ca28 Mg4 Ti4 Mn28 O80",
"formula_reduced": "Ca7MgTiMn7O20",
"formula_anonymous": "ABC7D7E20",
"energy": -1130.30321861,
"energy_per_atom": -7.849327907013889,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -1028.63921861,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 115.5892299,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:37.471000Z",
"spacegroup": 1
},
{
"id": "mp-1220126",
"created_at": "2022-09-04T14:39:07.593796Z",
"structure_string": "Os1 Cl1 F8\n1.0\n5.649436 0.164263 0.043038\n0.167947 5.674351 -0.080364\n0.039451 -0.087501 6.154141\nOs Cl F\n1 1 8\ndirect\n0.500381 0.501088 0.495802 Os\n0.000115 0.999685 0.935720 Cl\n0.708898 0.232405 0.488883 F\n0.291840 0.770196 0.506274 F\n0.748571 0.181204 0.992789 F\n0.249268 0.816152 0.979773 F\n0.684919 0.626743 0.716258 F\n0.315139 0.370921 0.278908 F\n0.679929 0.645500 0.284871 F\n0.320338 0.359204 0.708921 F\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Os",
"Cl",
"F"
],
"chemical_system": "Cl-F-Os",
"density": 3.1824261160460123,
"density_atomic": 0.05074537714829116,
"volume": 197.0622855117897,
"volume_molar": 11.867368218393063,
"formula_full": "Os1 Cl1 F8",
"formula_reduced": "OsClF8",
"formula_anonymous": "ABC8",
"energy": -44.94714809999999,
"energy_per_atom": -4.49471481,
"energy_above_hull": null,
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"energy_uncorrected": -41.2511481,
"band_gap": 0.0,
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"is_magnetic": true,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:34:30.660000Z",
"spacegroup": 1
},
{
"id": "mp-1221429",
"created_at": "2022-09-04T14:39:07.201553Z",
"structure_string": "Mo1 Pd3\n1.0\n9.166939 -1.397529 0.000000\n9.166939 1.397529 0.000000\n8.953882 0.000000 2.411196\nMo Pd\n1 3\ndirect\n0.000000 0.000000 0.000000 Mo\n0.252096 0.252096 0.252096 Pd\n0.500000 0.500000 0.500000 Pd\n0.747904 0.747904 0.747904 Pd\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Mo",
"Pd"
],
"chemical_system": "Mo-Pd",
"density": 11.159860401718756,
"density_atomic": 0.06474590580378184,
"volume": 61.77996817470362,
"volume_molar": 9.301191612409637,
"formula_full": "Mo1 Pd3",
"formula_reduced": "MoPd3",
"formula_anonymous": "AB3",
"energy": -26.52319023,
"energy_per_atom": -6.6307975575,
"energy_above_hull": null,
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"energy_uncorrected": -26.52319023,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:34:31.114000Z",
"spacegroup": 166
},
{
"id": "mp-1111411",
"created_at": "2022-09-04T14:39:08.178512Z",
"structure_string": "Na2 Hg1 Sb1 F6\n1.0\n0.000000 4.735820 4.735820\n4.735820 0.000000 4.735820\n4.735820 4.735820 0.000000\nNa Hg Sb F\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Na\n0.250000 0.250000 0.250000 Na\n0.500000 0.500000 0.500000 Hg\n0.000000 0.000000 0.000000 Sb\n0.776759 0.223241 0.223241 F\n0.223241 0.223241 0.776759 F\n0.223241 0.776759 0.776759 F\n0.223241 0.776759 0.223241 F\n0.776759 0.223241 0.776759 F\n0.776759 0.776759 0.223241 F\n",
"nsites": 10,
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"elements": [
"Na",
"Hg",
"Sb",
"F"
],
"chemical_system": "F-Hg-Na-Sb",
"density": 3.7702380560390605,
"density_atomic": 0.04707436197637122,
"volume": 212.4298573609868,
"volume_molar": 12.792825026545847,
"formula_full": "Na2 Hg1 Sb1 F6",
"formula_reduced": "Na2HgSbF6",
"formula_anonymous": "ABC2D6",
"energy": -41.00693583,
"energy_per_atom": -4.100693583,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:34:41.007000Z",
"spacegroup": 225
},
{
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