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{
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"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-spacegroup&page=10409",
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"results": [
{
"id": "mp-1218449",
"created_at": "2022-09-04T14:40:06.204772Z",
"structure_string": "Sr2 Ca6 Ir2 O12\n1.0\n4.795784 4.653425 0.000000\n-4.795784 4.653425 0.000000\n0.000000 0.146296 6.720082\nSr Ca Ir O\n2 6 2 12\ndirect\n0.884317 0.748585 0.135651 Sr\n0.251415 0.115683 0.864349 Sr\n0.250601 0.749399 0.500000 Ca\n0.749284 0.250716 0.000000 Ca\n0.610350 0.389650 0.500000 Ca\n0.748467 0.890917 0.639146 Ca\n0.390461 0.609539 0.000000 Ca\n0.109083 0.251533 0.360854 Ca\n0.503093 0.001470 0.252094 Ir\n0.998530 0.496907 0.747906 Ir\n0.210266 0.925910 0.202497 O\n0.431933 0.056634 0.540287 O\n0.549188 0.706865 0.327314 O\n0.916492 0.205668 0.692466 O\n0.703731 0.550240 0.820537 O\n0.058610 0.420503 0.041401 O\n0.794332 0.083508 0.307534 O\n0.579497 0.941390 0.958599 O\n0.449760 0.296269 0.179463 O\n0.074090 0.789734 0.797503 O\n0.293135 0.450812 0.672686 O\n0.943366 0.568067 0.459713 O\n",
"nsites": 22,
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"elements": [
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"Ir",
"O"
],
"chemical_system": "Ca-Ir-O-Sr",
"density": 5.492662057544696,
"density_atomic": 0.0733475783250097,
"volume": 299.9417363517583,
"volume_molar": 8.210415255041351,
"formula_full": "Sr2 Ca6 Ir2 O12",
"formula_reduced": "SrCa3IrO6",
"formula_anonymous": "ABC3D6",
"energy": -152.28258813,
"energy_per_atom": -6.921935824090909,
"energy_above_hull": null,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:34:51.783000Z",
"spacegroup": 5
},
{
"id": "mp-1569720",
"created_at": "2022-09-04T14:40:06.643504Z",
"structure_string": "Li4 Si4 Ni2 O12\n1.0\n-0.003664 3.645069 3.599895\n-9.769419 3.654121 0.001847\n0.002025 -3.648689 3.602696\nLi Si Ni O\n4 4 2 12\ndirect\n0.522963 0.835291 0.913095 Li\n0.115377 0.666562 0.827769 Li\n0.827249 0.335139 0.115069 Li\n0.912744 0.166675 0.523083 Li\n0.170936 0.839493 0.399011 Si\n0.757308 0.667447 0.313906 Si\n0.313490 0.334310 0.756901 Si\n0.397791 0.162307 0.170963 Si\n0.964770 0.000485 0.964575 Ni\n0.725298 0.501170 0.725458 Ni\n0.056916 0.991611 0.594027 O\n0.785259 0.516379 0.358315 O\n0.358610 0.485204 0.784783 O\n0.593670 0.010299 0.057601 O\n0.171554 0.834236 0.078884 O\n0.758079 0.671969 0.997658 O\n0.996530 0.330277 0.757292 O\n0.077497 0.167415 0.171001 O\n0.004077 0.731252 0.468137 O\n0.481763 0.776129 0.488456 O\n0.487320 0.225533 0.481517 O\n0.466710 0.270479 0.003895 O\n",
"nsites": 22,
"nelements": 4,
"elements": [
"Li",
"Si",
"Ni",
"O"
],
"chemical_system": "Li-Ni-O-Si",
"density": 2.909463230905745,
"density_atomic": 0.08575721593962121,
"volume": 256.5381788453751,
"volume_molar": 7.022313742367742,
"formula_full": "Li4 Si4 Ni2 O12",
"formula_reduced": "Li2Si2NiO6",
"formula_anonymous": "AB2C2D6",
"energy": -158.38908107999998,
"energy_per_atom": -7.199503685454545,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -145.06308108,
"band_gap": 3.4258,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:34:55.745000Z",
"spacegroup": 5
},
{
"id": "mp-1227716",
"created_at": "2022-09-04T14:40:06.587845Z",
"structure_string": "Ca3 Ga2 Ge4 O14\n1.0\n4.092287 7.083567 0.000000\n-4.092287 7.083567 0.000000\n0.000000 0.053267 5.028040\nCa Ga Ge O\n3 2 4 14\ndirect\n0.579481 0.997386 0.999196 Ca\n0.002614 0.420519 0.000804 Ca\n0.414910 0.585090 0.000000 Ca\n0.237528 0.998315 0.505096 Ga\n0.001685 0.762472 0.494904 Ga\n0.760526 0.239474 0.500000 Ge\n0.005826 0.994174 0.000000 Ge\n0.667974 0.667763 0.530902 Ge\n0.332237 0.332026 0.469098 Ge\n0.780247 0.082559 0.758294 O\n0.070906 0.141373 0.774047 O\n0.137671 0.785323 0.769179 O\n0.917441 0.219753 0.241706 O\n0.214677 0.862329 0.230821 O\n0.858627 0.929094 0.225953 O\n0.667063 0.664700 0.188274 O\n0.335300 0.332937 0.811726 O\n0.542545 0.314165 0.316005 O\n0.317700 0.146770 0.308600 O\n0.151041 0.535063 0.305366 O\n0.685836 0.457455 0.683995 O\n0.464937 0.848959 0.694634 O\n0.853230 0.682300 0.691400 O\n",
"nsites": 23,
"nelements": 4,
"elements": [
"Ca",
"Ga",
"Ge",
"O"
],
"chemical_system": "Ca-Ga-Ge-O",
"density": 4.4103512668047955,
"density_atomic": 0.07890073089178862,
"volume": 291.50553790869463,
"volume_molar": 7.632553833068153,
"formula_full": "Ca3 Ga2 Ge4 O14",
"formula_reduced": "Ca3Ga2(Ge2O7)2",
"formula_anonymous": "A2B3C4D14",
"energy": -158.93248432,
"energy_per_atom": -6.910108013913043,
"energy_above_hull": null,
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"energy_uncorrected": -149.31448432,
"band_gap": 3.0145,
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"total_magnetization": 0.0015876,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:46.543000Z",
"spacegroup": 5
},
{
"id": "mp-850393",
"created_at": "2022-09-04T14:40:06.595164Z",
"structure_string": "Fe6 O8 F4\n1.0\n3.279551 3.280966 0.000000\n-3.279551 3.280966 0.000000\n0.000000 0.042991 9.150776\nFe O F\n6 8 4\ndirect\n0.035620 0.018080 0.843387 Fe\n0.981920 0.964380 0.156613 Fe\n0.019710 0.980290 0.500000 Fe\n0.505461 0.494539 0.000000 Fe\n0.476707 0.511057 0.661039 Fe\n0.488943 0.523293 0.338961 Fe\n0.209246 0.790754 0.000000 O\n0.179095 0.801559 0.327579 O\n0.198441 0.820905 0.672421 O\n0.679682 0.676570 0.163672 O\n0.695699 0.702645 0.503122 O\n0.323430 0.320318 0.836328 O\n0.297355 0.304301 0.496878 O\n0.805600 0.194400 0.000000 O\n0.707498 0.704261 0.831706 F\n0.295739 0.292502 0.168294 F\n0.808089 0.208237 0.670314 F\n0.791763 0.191911 0.329686 F\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Fe",
"O",
"F"
],
"chemical_system": "F-Fe-O",
"density": 4.545495257200429,
"density_atomic": 0.09140468705833135,
"volume": 196.9264441386142,
"volume_molar": 6.588437588716731,
"formula_full": "Fe6 O8 F4",
"formula_reduced": "Fe3(O2F)2",
"formula_anonymous": "A2B3C4",
"energy": -129.9972471,
"energy_per_atom": -7.222069283333334,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -109.1172471,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 28.001536,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:52.322000Z",
"spacegroup": 5
},
{
"id": "mp-776454",
"created_at": "2022-09-04T14:40:06.752844Z",
"structure_string": "Li9 Cr4 C8 S2 O32\n1.0\n6.894656 6.539644 0.000000\n-6.894656 6.539644 0.000000\n0.000000 6.517373 6.606900\nLi Cr C S O\n9 4 8 2 32\ndirect\n0.814272 0.573051 0.592422 Li\n0.426949 0.185728 0.407578 Li\n0.423530 0.180615 0.988742 Li\n0.166776 0.410044 0.504968 Li\n0.819385 0.576470 0.011258 Li\n0.589956 0.833224 0.495032 Li\n0.588243 0.833158 0.081320 Li\n0.166842 0.411757 0.918680 Li\n0.163411 0.836589 0.500000 Li\n0.000265 0.998780 0.752536 Cr\n0.501942 0.999505 0.748805 Cr\n0.001220 0.999735 0.247464 Cr\n0.000495 0.498058 0.251195 Cr\n0.789911 0.216118 0.688904 C\n0.838714 0.767017 0.193794 C\n0.783882 0.210089 0.311096 C\n0.771139 0.838470 0.693820 C\n0.217710 0.786030 0.191865 C\n0.232983 0.161286 0.806206 C\n0.161530 0.228861 0.306180 C\n0.213970 0.782290 0.808135 C\n0.367870 0.632130 0.500000 S\n0.624734 0.375266 0.000000 S\n0.173244 0.563560 0.628084 O\n0.424411 0.570771 0.636633 O\n0.436440 0.826756 0.371916 O\n0.224238 0.175559 0.664767 O\n0.429229 0.575589 0.363367 O\n0.824441 0.775762 0.335233 O\n0.360806 0.913256 0.678816 O\n0.830706 0.890248 0.056104 O\n0.804419 0.361158 0.548848 O\n0.638842 0.195581 0.451152 O\n0.109752 0.169294 0.943896 O\n0.917363 0.200734 0.701041 O\n0.860722 0.635833 0.187921 O\n0.638759 0.855604 0.690109 O\n0.202537 0.908725 0.218030 O\n0.086744 0.639194 0.321184 O\n0.914269 0.358704 0.179263 O\n0.799266 0.082637 0.298959 O\n0.364167 0.139278 0.812079 O\n0.091275 0.797463 0.781970 O\n0.144396 0.361241 0.309891 O\n0.899094 0.835021 0.552658 O\n0.359630 0.805213 0.046808 O\n0.194787 0.640370 0.953192 O\n0.164979 0.100906 0.447342 O\n0.641296 0.085731 0.820737 O\n0.175650 0.220631 0.165212 O\n0.564182 0.432905 0.137075 O\n0.779369 0.824350 0.834788 O\n0.567095 0.435818 0.862925 O\n0.548079 0.181951 0.132603 O\n0.818049 0.451921 0.867397 O\n",
"nsites": 55,
"nelements": 5,
"elements": [
"Li",
"Cr",
"C",
"S",
"O"
],
"chemical_system": "C-Cr-Li-O-S",
"density": 2.6272720057972907,
"density_atomic": 0.09231414478157822,
"volume": 595.7916864217708,
"volume_molar": 6.523529816853972,
"formula_full": "Li9 Cr4 C8 S2 O32",
"formula_reduced": "Li9Cr4C8(SO16)2",
"formula_anonymous": "A2B4C8D9E32",
"energy": -410.81720193,
"energy_per_atom": -7.469403671454546,
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"updated_at": "2021-11-28T01:34:49.691000Z",
"spacegroup": 5
},
{
"id": "mp-697764",
"created_at": "2022-09-04T14:40:06.771019Z",
"structure_string": "Li4 Fe4 P8 O28\n1.0\n4.082010 4.822931 0.000000\n-4.082010 4.822931 0.000000\n0.000000 4.811522 12.523371\nLi Fe P O\n4 4 8 28\ndirect\n0.765374 0.011284 0.881228 Li\n0.021387 0.769000 0.378400 Li\n0.231000 0.978613 0.621600 Li\n0.988716 0.234626 0.118772 Li\n0.599719 0.125053 0.391871 Fe\n0.874947 0.400281 0.608129 Fe\n0.403283 0.875522 0.106643 Fe\n0.124478 0.596717 0.893357 Fe\n0.247015 0.095080 0.884516 P\n0.333738 0.420854 0.675126 P\n0.579146 0.666262 0.324874 P\n0.097258 0.247858 0.385948 P\n0.668809 0.581238 0.822572 P\n0.904920 0.752985 0.115484 P\n0.752142 0.902742 0.614052 P\n0.418762 0.331191 0.177428 P\n0.533725 0.439818 0.394585 O\n0.987402 0.428550 0.445108 O\n0.189292 0.332811 0.623597 O\n0.612053 0.788891 0.728066 O\n0.219615 0.614293 0.725585 O\n0.616370 0.215708 0.226159 O\n0.729998 0.911876 0.062364 O\n0.385707 0.780385 0.274415 O\n0.469391 0.560802 0.104240 O\n0.016945 0.572994 0.053597 O\n0.114177 0.931837 0.865819 O\n0.667189 0.810708 0.376403 O\n0.211109 0.387947 0.271934 O\n0.334209 0.189151 0.124074 O\n0.560182 0.466275 0.605415 O\n0.388944 0.212506 0.769931 O\n0.787494 0.611056 0.230069 O\n0.439198 0.530609 0.895761 O\n0.571450 0.012598 0.554892 O\n0.934786 0.113458 0.367252 O\n0.810849 0.665791 0.875926 O\n0.273063 0.088540 0.435451 O\n0.886542 0.065214 0.632748 O\n0.427006 0.983055 0.946403 O\n0.068163 0.885823 0.134181 O\n0.784292 0.383630 0.773841 O\n0.911460 0.726937 0.564549 O\n0.088124 0.270002 0.937636 O\n",
"nsites": 44,
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"elements": [
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"P",
"O"
],
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"density": 3.188781718476874,
"density_atomic": 0.08923111530129044,
"volume": 493.1015358424382,
"volume_molar": 6.748924676853063,
"formula_full": "Li4 Fe4 P8 O28",
"formula_reduced": "LiFeP2O7",
"formula_anonymous": "ABC2D7",
"energy": -333.57674003,
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"updated_at": "2021-11-28T01:34:52.783000Z",
"spacegroup": 5
},
{
"id": "mp-1571236",
"created_at": "2022-09-04T14:40:06.992568Z",
"structure_string": "Li4 Fe2 Co4 O12\n1.0\n2.529142 4.395510 0.039361\n0.039409 0.068745 10.121449\n5.011892 0.041538 0.019633\nLi Fe Co O\n4 2 4 12\ndirect\n0.160950 0.749036 0.502854 Li\n0.336205 0.250969 0.502857 Li\n0.661951 0.749347 0.498616 Li\n0.839454 0.250656 0.498599 Li\n0.498861 0.499995 0.002294 Fe\n0.999154 0.000002 0.001645 Fe\n0.165049 0.500000 0.669871 Co\n0.666577 0.000004 0.666880 Co\n0.338692 0.000004 0.322621 Co\n0.835899 0.500002 0.328183 Co\n0.148940 0.596886 0.006102 O\n0.347598 0.097064 0.992388 O\n0.660054 0.902934 0.992358 O\n0.844956 0.403093 0.006083 O\n0.970627 0.891051 0.361935 O\n0.151237 0.396405 0.351867 O\n0.496880 0.603587 0.351856 O\n0.667470 0.108958 0.361928 O\n0.000575 0.102558 0.647494 O\n0.351919 0.897453 0.647492 O\n0.511359 0.397849 0.643032 O\n0.845593 0.602146 0.643044 O\n",
"nsites": 22,
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"elements": [
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],
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"volume": 221.89691546264632,
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"formula_full": "Li4 Fe2 Co4 O12",
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"energy": -147.65733416999998,
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{
"id": "mp-675425",
"created_at": "2022-09-04T14:40:07.106199Z",
"structure_string": "Ho14 Pb3 S24\n1.0\n7.270922 0.000000 0.000000\n-2.476054 6.837351 0.000000\n-2.396492 -3.408993 17.882135\nHo Pb S\n14 3 24\ndirect\n0.156606 0.788991 0.947314 Ho\n0.462589 0.818477 0.788690 Ho\n0.511039 0.129743 0.628150 Ho\n0.504001 0.381338 0.871510 Ho\n0.795164 0.162329 0.462177 Ho\n0.826810 0.457209 0.287233 Ho\n0.032385 0.172008 0.712566 Ho\n0.845655 0.707311 0.554713 Ho\n0.956383 0.202396 0.913283 Ho\n0.127254 0.495975 0.121818 Ho\n0.376868 0.506902 0.379957 Ho\n0.170242 0.039249 0.211345 Ho\n0.292847 0.543757 0.588217 Ho\n0.700717 0.831454 0.038660 Ho\n0.207057 0.961142 0.418876 Pb\n0.537510 0.286619 0.079644 Pb\n0.627529 0.876169 0.250619 Pb\n0.174043 0.039660 0.835079 S\n0.543858 0.036839 0.946916 S\n0.414251 0.414766 0.712955 S\n0.684885 0.839420 0.667888 S\n0.761520 0.765396 0.885304 S\n0.707277 0.200159 0.787870 S\n0.760298 0.746315 0.385495 S\n0.028380 0.187441 0.332625 S\n0.881941 0.375906 0.616762 S\n0.089703 0.095749 0.553549 S\n0.205417 0.839424 0.665917 S\n0.048051 0.536367 0.459622 S\n0.363421 0.871894 0.115137 S\n0.174497 0.518768 0.832860 S\n0.079251 0.085681 0.041794 S\n0.354474 0.505929 0.995679 S\n0.202564 0.700313 0.283679 S\n0.418448 0.419498 0.216835 S\n0.507699 0.375653 0.506232 S\n0.532361 0.186189 0.338732 S\n0.511281 0.857104 0.503947 S\n0.848614 0.692316 0.161792 S\n0.872129 0.499298 0.995277 S\n0.851911 0.191921 0.166479 S\n",
"nsites": 41,
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"elements": [
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],
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"volume": 888.9897021010808,
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"formula_full": "Ho14 Pb3 S24",
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"formula_anonymous": "A3B14C24",
"energy": -259.80562331,
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}