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{
"count": 146323,
"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-volume&page=1719",
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"results": [
{
"id": "mp-555497",
"created_at": "2022-09-04T14:42:38.947993Z",
"structure_string": "Si24 O48\n1.0\n-6.044794 6.044794 6.044794\n6.044794 -6.044794 6.044794\n6.044794 6.044794 -6.044794\nSi O\n24 48\ndirect\n0.300317 0.371575 0.681739 Si\n0.618578 0.818261 0.189836 Si\n0.071258 0.199683 0.881422 Si\n0.871575 0.571258 0.689836 Si\n0.118578 0.928742 0.800317 Si\n0.128425 0.428742 0.310164 Si\n0.810164 0.381422 0.181739 Si\n0.310164 0.128425 0.428742 Si\n0.371575 0.681739 0.300317 Si\n0.699683 0.628425 0.318261 Si\n0.628425 0.318261 0.699683 Si\n0.571258 0.689836 0.871575 Si\n0.199683 0.881422 0.071258 Si\n0.428742 0.310164 0.128425 Si\n0.689836 0.871575 0.571258 Si\n0.381422 0.181739 0.810164 Si\n0.818261 0.189836 0.618578 Si\n0.181739 0.810164 0.381422 Si\n0.881422 0.071258 0.199683 Si\n0.189836 0.618578 0.818261 Si\n0.318261 0.699683 0.628425 Si\n0.928742 0.800317 0.118578 Si\n0.681739 0.300317 0.371575 Si\n0.800317 0.118578 0.928742 Si\n0.484740 0.260615 0.000471 O\n0.000029 0.250029 0.750000 O\n0.750029 0.750000 0.500029 O\n0.500471 0.239856 0.515731 O\n0.984269 0.224125 0.984740 O\n0.239385 0.724125 0.739856 O\n0.750000 0.227931 0.477931 O\n0.522069 0.250000 0.772069 O\n0.249971 0.250000 0.499971 O\n0.999529 0.515260 0.739385 O\n0.227931 0.477931 0.750000 O\n0.499529 0.760144 0.484269 O\n0.015260 0.015731 0.775875 O\n0.515731 0.500471 0.239856 O\n0.984740 0.984269 0.224125 O\n0.749971 0.250000 0.999971 O\n0.499971 0.249971 0.250000 O\n0.727931 0.977931 0.750000 O\n0.999971 0.749971 0.250000 O\n0.739385 0.999529 0.515260 O\n0.750000 0.727931 0.977931 O\n0.022069 0.250000 0.272069 O\n0.977931 0.750000 0.727931 O\n0.250000 0.999971 0.749971 O\n0.739856 0.239385 0.724125 O\n0.272069 0.022069 0.250000 O\n0.250029 0.750000 0.000029 O\n0.239856 0.515731 0.500471 O\n0.484269 0.499529 0.760144 O\n0.260144 0.760615 0.275875 O\n0.724125 0.739856 0.239385 O\n0.477931 0.750000 0.227931 O\n0.260615 0.000471 0.484740 O\n0.015731 0.775875 0.015260 O\n0.250000 0.772069 0.522069 O\n0.772069 0.522069 0.250000 O\n0.275875 0.260144 0.760615 O\n0.250000 0.499971 0.249971 O\n0.750000 0.500029 0.750029 O\n0.250000 0.272069 0.022069 O\n0.515260 0.739385 0.999529 O\n0.500029 0.750029 0.750000 O\n0.224125 0.984740 0.984269 O\n0.775875 0.015260 0.015731 O\n0.760615 0.275875 0.260144 O\n0.750000 0.000029 0.250029 O\n0.760144 0.484269 0.499529 O\n0.000471 0.484740 0.260615 O\n",
"nsites": 72,
"nelements": 2,
"elements": [
"Si",
"O"
],
"chemical_system": "O-Si",
"density": 2.710296712000617,
"density_atomic": 0.08149444184257798,
"volume": 883.4958356924722,
"volume_molar": 7.389633726963749,
"formula_full": "Si24 O48",
"formula_reduced": "SiO2",
"formula_anonymous": "AB2",
"energy": -584.95007345,
"energy_per_atom": -8.124306575694444,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -551.97407345,
"band_gap": 4.3074,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0021354,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:50.929000Z",
"spacegroup": 206
},
{
"id": "mp-1640489",
"created_at": "2022-09-04T14:42:54.984272Z",
"structure_string": "K4 Mn4 P12 H4 O40\n1.0\n7.302045 0.013927 0.010905\n-2.195369 9.151995 8.704963\n0.157410 -4.831500 8.618616\nK Mn P H O\n4 4 12 4 40\ndirect\n0.827066 0.403263 0.854878 K\n0.326597 0.902516 0.355292 K\n0.172999 0.597654 0.143212 K\n0.672557 0.097249 0.643792 K\n0.750497 0.749624 0.251021 Mn\n0.749030 0.250363 0.249396 Mn\n0.250596 0.249589 0.751071 Mn\n0.249179 0.750611 0.749333 Mn\n0.422300 0.164868 0.048749 P\n0.922433 0.664802 0.548795 P\n0.577488 0.833614 0.952851 P\n0.077935 0.333527 0.452662 P\n0.668450 0.505110 0.198523 P\n0.168201 0.005116 0.698647 P\n0.330644 0.495384 0.801379 P\n0.830509 0.995329 0.301412 P\n0.985382 0.839064 0.943655 P\n0.485708 0.339095 0.443583 P\n0.014741 0.161533 0.056563 P\n0.514924 0.661592 0.556631 P\n0.499614 0.499909 0.997193 H\n0.999501 0.999914 0.497140 H\n0.502914 0.996664 0.996923 H\n0.004015 0.496080 0.495863 H\n0.218104 0.169210 0.114580 O\n0.718244 0.669287 0.614682 O\n0.780891 0.831936 0.885587 O\n0.281221 0.331816 0.385412 O\n0.492086 0.513425 0.117449 O\n0.991983 0.013425 0.617418 O\n0.507507 0.487221 0.883447 O\n0.007460 0.987226 0.383429 O\n0.436105 0.220769 0.892016 O\n0.935993 0.720899 0.392048 O\n0.564388 0.779238 0.109346 O\n0.064447 0.279356 0.609171 O\n0.593344 0.456434 0.363151 O\n0.093076 0.956412 0.863161 O\n0.407788 0.543890 0.637897 O\n0.907597 0.043883 0.137865 O\n0.553096 0.235685 0.122775 O\n0.053237 0.735836 0.622635 O\n0.445490 0.765039 0.877758 O\n0.945673 0.265183 0.377635 O\n0.787248 0.616447 0.197580 O\n0.287151 0.116431 0.697664 O\n0.214121 0.383505 0.803220 O\n0.713751 0.883540 0.303259 O\n0.789000 0.429794 0.160026 O\n0.288854 0.929819 0.660243 O\n0.210801 0.570558 0.840530 O\n0.710882 0.070616 0.340562 O\n0.981573 0.831453 0.097202 O\n0.481719 0.331411 0.597164 O\n0.017931 0.168512 0.903076 O\n0.517972 0.668528 0.403185 O\n0.939722 0.544523 0.582429 O\n0.439508 0.044465 0.082549 O\n0.060837 0.455391 0.418011 O\n0.560136 0.955317 0.918530 O\n0.928273 0.249719 0.100386 O\n0.428314 0.749759 0.600448 O\n0.070541 0.750808 0.898975 O\n0.570655 0.250762 0.398933 O\n",
"nsites": 64,
"nelements": 5,
"elements": [
"K",
"Mn",
"P",
"H",
"O"
],
"chemical_system": "H-K-Mn-O-P",
"density": 2.6160814075836396,
"density_atomic": 0.07244248720622545,
"volume": 883.4594513273429,
"volume_molar": 8.312995580696294,
"formula_full": "K4 Mn4 P12 H4 O40",
"formula_reduced": "KMnP3HO10",
"formula_anonymous": "ABCD3E10",
"energy": -475.90663209,
"energy_per_atom": -7.43604112640625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -441.75463209,
"band_gap": 1.5610000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:09.936000Z",
"spacegroup": 1
},
{
"id": "mp-27301",
"created_at": "2022-09-04T14:40:31.789851Z",
"structure_string": "Rb6 Au6 Cl16\n1.0\n3.855405 6.163958 0.000000\n-3.855405 6.163958 0.000000\n0.000000 2.546898 18.587281\nRb Au Cl\n6 6 16\ndirect\n0.984233 0.015767 0.750000 Rb\n0.015767 0.984233 0.250000 Rb\n0.313051 0.322046 0.583780 Rb\n0.677954 0.686949 0.916220 Rb\n0.686949 0.677954 0.416220 Rb\n0.322046 0.313051 0.083780 Rb\n0.000000 0.000000 0.000000 Au\n0.000000 0.000000 0.500000 Au\n0.382267 0.388464 0.808831 Au\n0.611536 0.617733 0.691169 Au\n0.617733 0.611536 0.191169 Au\n0.388464 0.382267 0.308831 Au\n0.097703 0.497684 0.246575 Cl\n0.502316 0.902297 0.253425 Cl\n0.902297 0.502316 0.753425 Cl\n0.497684 0.097703 0.746575 Cl\n0.671668 0.245886 0.375922 Cl\n0.754114 0.328332 0.124078 Cl\n0.328332 0.754114 0.624078 Cl\n0.245886 0.671668 0.875922 Cl\n0.841108 0.284579 0.570748 Cl\n0.715421 0.158892 0.929252 Cl\n0.158892 0.715421 0.429252 Cl\n0.284579 0.841108 0.070748 Cl\n0.148371 0.205428 0.936234 Cl\n0.794572 0.851629 0.563766 Cl\n0.851629 0.794572 0.063766 Cl\n0.205428 0.148371 0.436234 Cl\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Rb",
"Au",
"Cl"
],
"chemical_system": "Au-Cl-Rb",
"density": 4.251460706006004,
"density_atomic": 0.03169439703105014,
"volume": 883.4369044020355,
"volume_molar": 19.000647824599003,
"formula_full": "Rb6 Au6 Cl16",
"formula_reduced": "Rb3Au3Cl8",
"formula_anonymous": "A3B3C8",
"energy": -94.11819612,
"energy_per_atom": -3.361364147142857,
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"is_stable": null,
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"energy_uncorrected": -84.29419612,
"band_gap": 0.8511000000000001,
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"is_magnetic": false,
"total_magnetization": 0.0001393,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:56.600000Z",
"spacegroup": 15
},
{
"id": "mp-1214217",
"created_at": "2022-09-04T14:42:28.907364Z",
"structure_string": "C12 Cl24\n1.0\n6.434659 0.000000 0.000000\n0.000000 11.333190 0.000000\n0.000000 4.964973 12.113442\nC Cl\n12 24\ndirect\n0.170888 0.678747 0.510252 C\n0.829112 0.321253 0.489748 C\n0.670888 0.321253 0.989748 C\n0.329112 0.678747 0.010252 C\n0.962807 0.749466 0.505303 C\n0.037193 0.250534 0.494697 C\n0.462807 0.250534 0.994697 C\n0.537193 0.749466 0.005303 C\n0.329632 0.824299 0.983249 C\n0.670368 0.175701 0.016751 C\n0.829632 0.175701 0.516751 C\n0.170368 0.824299 0.483249 C\n0.828273 0.724726 0.627531 Cl\n0.171727 0.275274 0.372469 Cl\n0.328273 0.275274 0.872469 Cl\n0.671727 0.724726 0.127531 Cl\n0.270815 0.928267 0.849037 Cl\n0.729185 0.071733 0.150963 Cl\n0.770815 0.071733 0.650963 Cl\n0.229185 0.928267 0.349037 Cl\n0.262822 0.575907 0.638476 Cl\n0.737178 0.424093 0.361524 Cl\n0.762822 0.424093 0.861524 Cl\n0.237178 0.575907 0.138476 Cl\n0.205859 0.228837 0.604656 Cl\n0.794141 0.771163 0.395344 Cl\n0.705859 0.771163 0.895344 Cl\n0.294141 0.228837 0.104656 Cl\n0.270589 0.624996 0.905103 Cl\n0.729411 0.375004 0.094897 Cl\n0.770589 0.375004 0.594897 Cl\n0.229411 0.624996 0.405103 Cl\n0.260690 0.880000 0.582217 Cl\n0.739310 0.120000 0.417783 Cl\n0.760690 0.120000 0.917783 Cl\n0.239310 0.880000 0.082217 Cl\n",
"nsites": 36,
"nelements": 2,
"elements": [
"C",
"Cl"
],
"chemical_system": "C-Cl",
"density": 1.8703680798572058,
"density_atomic": 0.0407527790679205,
"volume": 883.3753384033198,
"volume_molar": 14.777251754937293,
"formula_full": "C12 Cl24",
"formula_reduced": "CCl2",
"formula_anonymous": "AB2",
"energy": -168.87940098,
"energy_per_atom": -4.691094471666667,
"energy_above_hull": null,
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"energy_uncorrected": -154.14340098000002,
"band_gap": 3.9193,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:35:51.452000Z",
"spacegroup": 14
},
{
"id": "mp-685544",
"created_at": "2022-09-04T14:42:05.111285Z",
"structure_string": "Ga24 Cu12 O48\n1.0\n2.989504 5.118807 0.000000\n-2.989504 5.118807 0.000000\n0.000000 0.289632 28.862457\nGa Cu O\n24 12 48\ndirect\n0.995550 0.995550 0.000801 Ga\n0.662711 0.662711 0.166703 Ga\n0.170617 0.661794 0.103868 Ga\n0.661794 0.170617 0.103868 Ga\n0.334523 0.334523 0.021972 Ga\n0.329356 0.329356 0.331422 Ga\n0.835005 0.332032 0.270970 Ga\n0.332032 0.835005 0.270970 Ga\n0.000956 0.000956 0.188890 Ga\n0.004041 0.004041 0.376482 Ga\n0.995641 0.995641 0.498797 Ga\n0.499923 0.000048 0.437274 Ga\n0.000048 0.499923 0.437274 Ga\n0.671136 0.671136 0.542735 Ga\n0.662141 0.662141 0.665542 Ga\n0.166694 0.666663 0.604177 Ga\n0.666663 0.166694 0.604177 Ga\n0.337732 0.337732 0.709460 Ga\n0.328992 0.328992 0.832364 Ga\n0.833482 0.333319 0.770833 Ga\n0.333319 0.833482 0.770833 Ga\n0.004560 0.004560 0.875226 Ga\n0.502369 0.995987 0.936767 Ga\n0.995987 0.502369 0.936767 Ga\n0.670156 0.670156 0.041523 Cu\n0.336533 0.336533 0.208660 Cu\n0.171647 0.171647 0.103686 Cu\n0.836173 0.836173 0.270698 Cu\n0.666648 0.666648 0.353940 Cu\n0.500031 0.500031 0.437372 Cu\n0.333395 0.333395 0.520744 Cu\n0.166726 0.166726 0.604165 Cu\n0.000073 0.000073 0.687520 Cu\n0.833282 0.833282 0.770916 Cu\n0.666714 0.666714 0.854123 Cu\n0.501919 0.501919 0.936807 Cu\n0.485624 0.485624 0.064148 O\n0.029669 0.491369 0.063659 O\n0.337408 0.337408 0.140846 O\n0.491369 0.029669 0.063659 O\n0.150062 0.150062 0.231976 O\n0.836082 0.312354 0.145397 O\n0.994836 0.994836 0.066386 O\n0.312354 0.836082 0.145397 O\n0.698783 0.155395 0.230907 O\n0.005329 0.005329 0.311560 O\n0.155395 0.698783 0.230907 O\n0.842177 0.842177 0.144617 O\n0.828256 0.828256 0.399137 O\n0.500370 0.984973 0.310303 O\n0.660632 0.660632 0.232126 O\n0.984973 0.500370 0.310303 O\n0.348039 0.834518 0.398170 O\n0.672823 0.672823 0.476672 O\n0.834518 0.348039 0.398170 O\n0.504791 0.504791 0.309316 O\n0.495229 0.495229 0.565408 O\n0.165608 0.651606 0.477187 O\n0.327001 0.327001 0.398210 O\n0.651606 0.165608 0.477187 O\n0.339698 0.339698 0.643226 O\n0.014832 0.501004 0.564550 O\n0.171635 0.171635 0.476357 O\n0.501004 0.014832 0.564550 O\n0.162115 0.162115 0.732036 O\n0.832072 0.318526 0.643815 O\n0.318526 0.832072 0.643815 O\n0.993700 0.993700 0.565081 O\n0.006634 0.006634 0.809365 O\n0.681676 0.167793 0.731114 O\n0.167793 0.681676 0.731114 O\n0.837906 0.837906 0.642905 O\n0.831756 0.831756 0.898125 O\n0.497933 0.986270 0.810473 O\n0.660134 0.660134 0.731792 O\n0.986270 0.497933 0.810473 O\n0.671085 0.671085 0.971564 O\n0.344301 0.838099 0.897175 O\n0.504199 0.504199 0.809514 O\n0.838099 0.344301 0.897175 O\n0.166477 0.646848 0.979142 O\n0.646848 0.166477 0.979142 O\n0.328251 0.328251 0.899229 O\n0.175553 0.175553 0.978290 O\n",
"nsites": 84,
"nelements": 3,
"elements": [
"Ga",
"Cu",
"O"
],
"chemical_system": "Cu-Ga-O",
"density": 6.0227314630950675,
"density_atomic": 0.09509290118447049,
"volume": 883.3466952180647,
"volume_molar": 6.332902545814291,
"formula_full": "Ga24 Cu12 O48",
"formula_reduced": "Ga2CuO4",
"formula_anonymous": "AB2C4",
"energy": -512.9307593,
"energy_per_atom": -6.106318563095238,
"energy_above_hull": null,
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"energy_uncorrected": -479.9547593,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 0.2894089,
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"updated_at": "2021-11-28T01:35:39.297000Z",
"spacegroup": 8
},
{
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"id": "mp-1203338",
"created_at": "2022-09-04T14:47:59.014745Z",
"structure_string": "Ga40 Sn1 Mo8\n1.0\n6.561229 -7.033472 0.000000\n6.561229 7.033472 0.000000\n-0.978475 0.000000 9.568806\nGa Sn Mo\n40 1 8\ndirect\n0.500000 0.500000 0.500000 Ga\n0.000000 0.500000 0.500000 Ga\n0.500000 0.000000 0.500000 Ga\n0.500000 0.500000 0.000000 Ga\n0.266338 0.634083 0.610461 Ga\n0.610461 0.266338 0.634083 Ga\n0.634083 0.610461 0.266338 Ga\n0.733662 0.365917 0.389539 Ga\n0.389539 0.733662 0.365917 Ga\n0.365917 0.389539 0.733662 Ga\n0.673853 0.778378 0.531659 Ga\n0.531659 0.673853 0.778378 Ga\n0.778378 0.531659 0.673853 Ga\n0.326147 0.221622 0.468341 Ga\n0.468341 0.326147 0.221622 Ga\n0.221622 0.468341 0.326147 Ga\n0.777900 0.075383 0.447689 Ga\n0.447689 0.777900 0.075383 Ga\n0.075383 0.447689 0.777900 Ga\n0.222100 0.924617 0.552311 Ga\n0.552311 0.222100 0.924617 Ga\n0.924617 0.552311 0.222100 Ga\n0.965636 0.784855 0.598012 Ga\n0.598012 0.965636 0.784855 Ga\n0.784855 0.598012 0.965636 Ga\n0.034364 0.215145 0.401988 Ga\n0.401988 0.034364 0.215145 Ga\n0.215145 0.401988 0.034364 Ga\n0.049474 0.734851 0.868502 Ga\n0.868502 0.049474 0.734851 Ga\n0.734851 0.868502 0.049474 Ga\n0.950526 0.265149 0.131498 Ga\n0.131498 0.950526 0.265149 Ga\n0.265149 0.131498 0.950526 Ga\n0.124243 0.174092 0.682916 Ga\n0.682916 0.124243 0.174092 Ga\n0.174092 0.682916 0.124243 Ga\n0.875757 0.825908 0.317084 Ga\n0.317084 0.875757 0.825908 Ga\n0.825908 0.317084 0.875757 Ga\n0.000000 0.000000 0.000000 Sn\n0.786847 0.786847 0.786847 Mo\n0.213153 0.213153 0.213153 Mo\n0.288449 0.612278 0.888707 Mo\n0.888707 0.288449 0.612278 Mo\n0.612278 0.888707 0.288449 Mo\n0.711551 0.387722 0.111293 Mo\n0.111293 0.711551 0.387722 Mo\n0.387722 0.111293 0.711551 Mo\n",
"nsites": 49,
"nelements": 3,
"elements": [
"Ga",
"Sn",
"Mo"
],
"chemical_system": "Ga-Mo-Sn",
"density": 6.910054342865617,
"density_atomic": 0.05548216199044853,
"volume": 883.1667375982129,
"volume_molar": 10.854192670135555,
"formula_full": "Ga40 Sn1 Mo8",
"formula_reduced": "Ga40SnMo8",
"formula_anonymous": "AB8C40",
"energy": -218.55680161,
"energy_per_atom": -4.46034289,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -218.55680161,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.000791,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:25.711000Z",
"spacegroup": 148
}
]
}