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{
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"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-is_magnetic&page=12194",
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"results": [
{
"id": "mp-778115",
"created_at": "2022-09-04T14:42:44.163308Z",
"structure_string": "Li8 Bi4 B4 O16\n1.0\n5.025227 0.000000 0.000000\n0.000000 7.188281 0.000000\n0.000000 0.253378 11.116930\nLi Bi B O\n8 4 4 16\ndirect\n0.347958 0.085051 0.799472 Li\n0.152042 0.085051 0.299472 Li\n0.219484 0.187658 0.572247 Li\n0.280516 0.187658 0.072247 Li\n0.719484 0.812342 0.927753 Li\n0.780516 0.812342 0.427753 Li\n0.847958 0.914949 0.700528 Li\n0.652042 0.914949 0.200528 Li\n0.234993 0.503069 0.868193 Bi\n0.734993 0.496931 0.631807 Bi\n0.265007 0.503069 0.368193 Bi\n0.765007 0.496931 0.131807 Bi\n0.792978 0.173602 0.917767 B\n0.707022 0.173602 0.417767 B\n0.292978 0.826398 0.582233 B\n0.207022 0.826398 0.082233 B\n0.718067 0.044470 0.835407 O\n0.781933 0.044470 0.335407 O\n0.066264 0.225871 0.922940 O\n0.433736 0.225871 0.422940 O\n0.885814 0.249975 0.496979 O\n0.350054 0.384980 0.689884 O\n0.614186 0.249975 0.996979 O\n0.149946 0.384980 0.189884 O\n0.850054 0.615020 0.810116 O\n0.385814 0.750025 0.003021 O\n0.649946 0.615020 0.310116 O\n0.114186 0.750025 0.503021 O\n0.566264 0.774129 0.577060 O\n0.933736 0.774129 0.077060 O\n0.218067 0.955530 0.664593 O\n0.281933 0.955530 0.164593 O\n",
"nsites": 32,
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"elements": [
"Li",
"Bi",
"B",
"O"
],
"chemical_system": "B-Bi-Li-O",
"density": 4.923568831219342,
"density_atomic": 0.079686431136115,
"volume": 401.57401384107357,
"volume_molar": 7.557297615341042,
"formula_full": "Li8 Bi4 B4 O16",
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"formula_anonymous": "ABC2D4",
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"updated_at": "2021-11-28T01:35:55.209000Z",
"spacegroup": 14
},
{
"id": "mp-12984",
"created_at": "2022-09-04T14:42:44.171406Z",
"structure_string": "Tb4 Cu4 Se8\n1.0\n7.341689 0.000000 0.000000\n0.000000 6.618937 0.000000\n0.000000 0.751280 7.061380\nTb Cu Se\n4 4 8\ndirect\n0.541911 0.803994 0.298939 Tb\n0.041911 0.196006 0.201061 Tb\n0.458089 0.196006 0.701061 Tb\n0.958089 0.803994 0.798939 Tb\n0.341153 0.574257 0.955030 Cu\n0.658847 0.425743 0.044970 Cu\n0.158847 0.574257 0.455030 Cu\n0.841153 0.425743 0.544970 Cu\n0.775673 0.071359 0.502729 Se\n0.724327 0.071359 0.002729 Se\n0.275673 0.928641 0.997271 Se\n0.224327 0.928641 0.497271 Se\n0.387984 0.400114 0.282255 Se\n0.887984 0.599886 0.217745 Se\n0.612016 0.599886 0.717745 Se\n0.112016 0.400114 0.782255 Se\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Tb",
"Cu",
"Se"
],
"chemical_system": "Cu-Se-Tb",
"density": 7.363188307314185,
"density_atomic": 0.046627933515686795,
"volume": 343.14194933423767,
"volume_molar": 12.915306997197298,
"formula_full": "Tb4 Cu4 Se8",
"formula_reduced": "TbCuSe2",
"formula_anonymous": "ABC2",
"energy": -86.16556224,
"energy_per_atom": -5.38534764,
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"band_gap": 0.8242000000000003,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:35:52.809000Z",
"spacegroup": 14
},
{
"id": "mp-1206690",
"created_at": "2022-09-04T14:42:44.173862Z",
"structure_string": "Rb2 Na1 Sm1 F6\n1.0\n-4.561369 -4.561369 0.000000\n-4.561369 0.000000 -4.561369\n0.000000 -4.561369 -4.561369\nRb Na Sm F\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Sm\n0.753941 0.753941 0.246059 F\n0.246059 0.246059 0.753941 F\n0.753941 0.246059 0.753941 F\n0.246059 0.753941 0.246059 F\n0.246059 0.753941 0.753941 F\n0.753941 0.246059 0.246059 F\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Rb",
"Na",
"Sm",
"F"
],
"chemical_system": "F-Na-Rb-Sm",
"density": 4.009224679424278,
"density_atomic": 0.052684684579090015,
"volume": 189.8084819125764,
"volume_molar": 11.430533955194495,
"formula_full": "Rb2 Na1 Sm1 F6",
"formula_reduced": "Rb2NaSmF6",
"formula_anonymous": "ABC2D6",
"energy": -54.89313319,
"energy_per_atom": -5.489313319,
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"energy_uncorrected": -52.12113319,
"band_gap": 6.3067,
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"total_magnetization": 0.0004655,
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"updated_at": "2021-11-28T01:35:53.951000Z",
"spacegroup": 225
},
{
"id": "mp-972220",
"created_at": "2022-09-04T14:42:44.197267Z",
"structure_string": "Ti2 Pt6\n1.0\n2.806152 -4.860398 0.000000\n2.806152 4.860398 0.000000\n0.000000 0.000000 4.521593\nTi Pt\n2 6\ndirect\n0.333333 0.666667 0.750000 Ti\n0.666667 0.333333 0.250000 Ti\n0.167396 0.334793 0.250000 Pt\n0.665207 0.832604 0.250000 Pt\n0.167396 0.832604 0.250000 Pt\n0.832604 0.665207 0.750000 Pt\n0.334793 0.167396 0.750000 Pt\n0.832604 0.167396 0.750000 Pt\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Ti",
"Pt"
],
"chemical_system": "Pt-Ti",
"density": 17.0474706530304,
"density_atomic": 0.06486127752286447,
"volume": 123.34015464280506,
"volume_molar": 9.284647157739245,
"formula_full": "Ti2 Pt6",
"formula_reduced": "TiPt3",
"formula_anonymous": "AB3",
"energy": -58.92333537,
"energy_per_atom": -7.36541692125,
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"band_gap": 0.0,
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"is_magnetic": false,
"total_magnetization": 1.2e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:59.238000Z",
"spacegroup": 194
},
{
"id": "mp-1244998",
"created_at": "2022-09-04T14:42:44.197455Z",
"structure_string": "Ga50 N50\n1.0\n11.526225 -0.002052 0.355359\n0.001783 11.639911 -0.247620\n0.374390 -0.251149 11.682356\nGa N\n50 50\ndirect\n0.056871 0.664570 0.591101 Ga\n0.254750 0.414262 0.371227 Ga\n0.082515 0.626497 0.829123 Ga\n0.818814 0.773488 0.674814 Ga\n0.325510 0.178196 0.145886 Ga\n0.435893 0.473898 0.810814 Ga\n0.589796 0.718116 0.767980 Ga\n0.224121 0.911793 0.184038 Ga\n0.437508 0.549570 0.351536 Ga\n0.930026 0.032435 0.244512 Ga\n0.263635 0.737971 0.003137 Ga\n0.134836 0.079969 0.040616 Ga\n0.735254 0.491337 0.779945 Ga\n0.761675 0.250181 0.891134 Ga\n0.010269 0.243115 0.333316 Ga\n0.495475 0.952653 0.779795 Ga\n0.759387 0.253183 0.372935 Ga\n0.542231 0.735515 0.011541 Ga\n0.710759 0.546107 0.125170 Ga\n0.942147 0.109326 0.527768 Ga\n0.043877 0.713761 0.335861 Ga\n0.507026 0.775251 0.277837 Ga\n0.711268 0.462901 0.398325 Ga\n0.502983 0.335594 0.242880 Ga\n0.427658 0.330126 0.498018 Ga\n0.623521 0.065302 0.220151 Ga\n0.152044 0.328011 0.121530 Ga\n0.984989 0.505719 0.339557 Ga\n0.276697 0.716017 0.423517 Ga\n0.858140 0.036653 0.030012 Ga\n0.934502 0.469815 0.934898 Ga\n0.517351 0.544846 0.586816 Ga\n0.908117 0.176343 0.732264 Ga\n0.987990 0.380498 0.589321 Ga\n0.444394 0.936793 0.057460 Ga\n0.000419 0.188380 0.924174 Ga\n0.740580 0.942691 0.828463 Ga\n0.809161 0.700335 0.936809 Ga\n0.306403 0.750632 0.653716 Ga\n0.970897 0.580593 0.126814 Ga\n0.832601 0.323959 0.142724 Ga\n0.756580 0.813523 0.165346 Ga\n0.991494 0.871027 0.812928 Ga\n0.240555 0.473623 0.599172 Ga\n0.393184 0.050046 0.322840 Ga\n0.225722 0.487394 0.948675 Ga\n0.117083 0.914742 0.383600 Ga\n0.499185 0.758231 0.510486 Ga\n0.803727 0.567673 0.566913 Ga\n0.015288 0.829443 0.040005 Ga\n0.279092 0.026568 0.763653 N\n0.632162 0.310091 0.646858 N\n0.612982 0.149202 0.410561 N\n0.015591 0.050057 0.382498 N\n0.966309 0.534307 0.513366 N\n0.121218 0.767499 0.922543 N\n0.835004 0.480255 0.228496 N\n0.192269 0.620586 0.683326 N\n0.760652 0.746960 0.375500 N\n0.182743 0.681809 0.178831 N\n0.960966 0.713363 0.742201 N\n0.675469 0.784890 0.895374 N\n0.175074 0.170438 0.534733 N\n0.617256 0.345219 0.922016 N\n0.155141 0.300072 0.823432 N\n0.272169 0.157440 0.526077 N\n0.612183 0.028577 0.971887 N\n0.648341 0.953609 0.500308 N\n0.899249 0.258290 0.463662 N\n0.632566 0.703777 0.156344 N\n0.437855 0.536597 0.111145 N\n0.345730 0.507739 0.097430 N\n0.442312 0.200960 0.839253 N\n0.885495 0.735719 0.082705 N\n0.065375 0.862733 0.553555 N\n0.294867 0.026915 0.070773 N\n0.580691 0.556818 0.743225 N\n0.501989 0.936589 0.223063 N\n0.019500 0.930147 0.621965 N\n0.646792 0.382163 0.117232 N\n0.656728 0.990330 0.589582 N\n0.049687 0.962598 0.131029 N\n0.820816 0.805420 0.424342 N\n0.918078 0.197328 0.205730 N\n0.479121 0.173247 0.204666 N\n0.104858 0.377299 0.297183 N\n0.230295 0.642575 0.255929 N\n0.588205 0.389347 0.017927 N\n0.670363 0.221837 0.645978 N\n0.893589 0.314759 0.981449 N\n0.779140 0.974841 0.186973 N\n0.221610 0.956357 0.728139 N\n0.511461 0.158651 0.443365 N\n0.206235 0.287029 0.738478 N\n0.544432 0.453264 0.437324 N\n0.396396 0.433621 0.641300 N\n0.474620 0.804740 0.693829 N\n0.653246 0.105744 0.024156 N\n0.385509 0.226404 0.918122 N\n0.774631 0.542640 0.948102 N\n",
"nsites": 100,
"nelements": 2,
"elements": [
"Ga",
"N"
],
"chemical_system": "Ga-N",
"density": 4.441806143331848,
"density_atomic": 0.0638941303576176,
"volume": 1565.0889908086492,
"volume_molar": 9.425186204576033,
"formula_full": "Ga50 N50",
"formula_reduced": "GaN",
"formula_anonymous": "AB",
"energy": -557.09173255,
"energy_per_atom": -5.5709173255,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:36:00.895000Z",
"spacegroup": 1
},
{
"id": "mp-1018640",
"created_at": "2022-09-04T14:42:44.201619Z",
"structure_string": "Tm1 Cu2 S2\n1.0\n1.968919 -3.410268 0.000000\n1.968919 3.410268 0.000000\n0.000000 0.000000 6.238565\nTm Cu S\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Tm\n0.666667 0.333333 0.663293 Cu\n0.333333 0.666667 0.336707 Cu\n0.666667 0.333333 0.261539 S\n0.333333 0.666667 0.738461 S\n",
"nsites": 5,
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"elements": [
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"Cu",
"S"
],
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"density": 7.1385325660324055,
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"volume": 83.77820669045312,
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"formula_full": "Tm1 Cu2 S2",
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"energy": -25.798196090000005,
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"updated_at": "2021-11-28T01:35:56.510000Z",
"spacegroup": 164
},
{
"id": "mp-2242",
"created_at": "2022-09-04T14:42:44.222178Z",
"structure_string": "Ge4 S4\n1.0\n3.665881 0.000000 0.000000\n0.000000 4.454533 0.000000\n0.000000 0.000000 10.769622\nGe S\n4 4\ndirect\n0.250000 0.364672 0.874293 Ge\n0.750000 0.635328 0.125707 Ge\n0.750000 0.864672 0.625707 Ge\n0.250000 0.135328 0.374293 Ge\n0.250000 0.502149 0.652755 S\n0.750000 0.497851 0.347245 S\n0.750000 0.002149 0.847245 S\n0.250000 0.997851 0.152755 S\n",
"nsites": 8,
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],
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"density": 3.954535749023095,
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"volume": 175.8656429001093,
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"formula_full": "Ge4 S4",
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"energy": -39.05117107,
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"updated_at": "2021-11-28T01:35:59.379000Z",
"spacegroup": 62
},
{
"id": "mp-1102352",
"created_at": "2022-09-04T14:42:44.202220Z",
"structure_string": "Ce4 Al4 Ir4\n1.0\n6.886008 0.000000 0.000000\n0.000000 4.345136 0.000000\n0.000000 0.000000 7.967801\nCe Al Ir\n4 4 4\ndirect\n0.964646 0.250000 0.183063 Ce\n0.464646 0.250000 0.316937 Ce\n0.035354 0.750000 0.816937 Ce\n0.535354 0.750000 0.683063 Ce\n0.862203 0.250000 0.562411 Al\n0.362203 0.250000 0.937589 Al\n0.137797 0.750000 0.437589 Al\n0.637797 0.750000 0.062411 Al\n0.738256 0.250000 0.883230 Ir\n0.238256 0.250000 0.616770 Ir\n0.261744 0.750000 0.116770 Ir\n0.761744 0.750000 0.383230 Ir\n",
"nsites": 12,
"nelements": 3,
"elements": [
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"Al",
"Ir"
],
"chemical_system": "Al-Ce-Ir",
"density": 10.010931804237853,
"density_atomic": 0.05033520829934637,
"volume": 238.40171532886706,
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"formula_full": "Ce4 Al4 Ir4",
"formula_reduced": "CeAlIr",
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"energy": -84.80630001,
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{
"id": "mp-574224",
"created_at": "2022-09-04T14:42:44.215238Z",
"structure_string": "Cs32 Si8 Te32\n1.0\n15.372116 0.000000 0.000000\n0.000000 15.372116 0.000000\n0.000000 0.000000 15.372116\nCs Si Te\n32 8 32\ndirect\n0.132745 0.912190 0.350515 Cs\n0.412190 0.632745 0.850515 Cs\n0.867255 0.912190 0.649485 Cs\n0.587810 0.632745 0.149485 Cs\n0.587810 0.367255 0.850515 Cs\n0.350515 0.867255 0.087810 Cs\n0.087810 0.350515 0.867255 Cs\n0.649924 0.649924 0.649924 Cs\n0.367255 0.850515 0.587810 Cs\n0.850076 0.850076 0.149924 Cs\n0.632745 0.149485 0.587810 Cs\n0.867255 0.087810 0.350515 Cs\n0.132745 0.087810 0.649485 Cs\n0.850515 0.587810 0.367255 Cs\n0.149924 0.850076 0.850076 Cs\n0.912190 0.649485 0.867255 Cs\n0.649485 0.132745 0.087810 Cs\n0.412190 0.367255 0.149485 Cs\n0.912190 0.350515 0.132745 Cs\n0.350515 0.132745 0.912190 Cs\n0.367255 0.149485 0.412190 Cs\n0.350076 0.649924 0.350076 Cs\n0.850515 0.412190 0.632745 Cs\n0.149924 0.149924 0.149924 Cs\n0.149485 0.587810 0.632745 Cs\n0.149485 0.412190 0.367255 Cs\n0.087810 0.649485 0.132745 Cs\n0.850076 0.149924 0.850076 Cs\n0.632745 0.850515 0.412190 Cs\n0.649485 0.867255 0.912190 Cs\n0.649924 0.350076 0.350076 Cs\n0.350076 0.350076 0.649924 Cs\n0.000000 0.750000 0.500000 Si\n0.500000 0.000000 0.250000 Si\n0.750000 0.500000 0.000000 Si\n0.500000 0.500000 0.500000 Si\n0.250000 0.500000 0.000000 Si\n0.000000 0.250000 0.500000 Si\n0.500000 0.000000 0.750000 Si\n0.000000 0.000000 0.000000 Si\n0.604709 0.907934 0.659378 Te\n0.840622 0.592066 0.104709 Te\n0.340622 0.395291 0.907934 Te\n0.659378 0.395291 0.092066 Te\n0.840622 0.407934 0.895291 Te\n0.104709 0.840622 0.592066 Te\n0.604709 0.092066 0.340622 Te\n0.592066 0.895291 0.159378 Te\n0.404354 0.404354 0.404354 Te\n0.159378 0.592066 0.895291 Te\n0.895291 0.840622 0.407934 Te\n0.092066 0.340622 0.604709 Te\n0.159378 0.407934 0.104709 Te\n0.395291 0.092066 0.659378 Te\n0.407934 0.895291 0.840622 Te\n0.592066 0.104709 0.840622 Te\n0.095646 0.095646 0.904354 Te\n0.595646 0.404354 0.595646 Te\n0.340622 0.604709 0.092066 Te\n0.404354 0.595646 0.595646 Te\n0.092066 0.659378 0.395291 Te\n0.907934 0.340622 0.395291 Te\n0.895291 0.159378 0.592066 Te\n0.595646 0.595646 0.404354 Te\n0.104709 0.159378 0.407934 Te\n0.904354 0.904354 0.904354 Te\n0.095646 0.904354 0.095646 Te\n0.407934 0.104709 0.159378 Te\n0.904354 0.095646 0.095646 Te\n0.659378 0.604709 0.907934 Te\n0.395291 0.907934 0.340622 Te\n0.907934 0.659378 0.604709 Te\n",
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"elements": [
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],
"chemical_system": "Cs-Si-Te",
"density": 3.9135010539176758,
"density_atomic": 0.01982127273281744,
"volume": 3632.4609913061704,
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"formula_full": "Cs32 Si8 Te32",
"formula_reduced": "Cs4SiTe4",
"formula_anonymous": "AB4C4",
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"updated_at": "2021-11-28T01:35:58.424000Z",
"spacegroup": 218
},
{
"id": "mp-1179118",
"created_at": "2022-09-04T14:42:46.055253Z",
"structure_string": "Sr1 Ga1 Cu3 Se4\n1.0\n6.079860 0.000000 0.000000\n0.000000 6.079860 0.000000\n0.000000 0.000000 6.079860\nSr Ga Cu Se\n1 1 3 4\ndirect\n0.500000 0.500000 0.500000 Sr\n0.000000 0.000000 0.000000 Ga\n0.000000 0.500000 0.000000 Cu\n0.000000 0.000000 0.500000 Cu\n0.500000 0.000000 0.000000 Cu\n0.226651 0.226651 0.226651 Se\n0.773349 0.773349 0.226651 Se\n0.226651 0.773349 0.773349 Se\n0.773349 0.226651 0.773349 Se\n",
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"density_atomic": 0.0400462424695076,
"volume": 224.74018646950128,
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"formula_full": "Sr1 Ga1 Cu3 Se4",
"formula_reduced": "SrGaCu3Se4",
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"spacegroup": 215
},
{
"id": "mp-18542",
"created_at": "2022-09-04T14:42:44.222619Z",
"structure_string": "Nd8 Si4 Te4 O16\n1.0\n6.357658 0.000000 0.000000\n0.000000 7.267206 0.000000\n0.000000 0.000000 11.301884\nNd Si Te O\n8 4 4 16\ndirect\n0.387928 0.750000 0.500000 Nd\n0.387928 0.750000 0.000000 Nd\n0.612072 0.250000 0.500000 Nd\n0.612072 0.250000 0.000000 Nd\n0.887245 0.961078 0.750000 Nd\n0.887245 0.538922 0.250000 Nd\n0.112755 0.461078 0.750000 Nd\n0.112755 0.038922 0.250000 Nd\n0.114272 0.250000 0.000000 Si\n0.885728 0.750000 0.000000 Si\n0.885728 0.750000 0.500000 Si\n0.114272 0.250000 0.500000 Si\n0.596089 0.579164 0.750000 Te\n0.596089 0.920836 0.250000 Te\n0.403911 0.079164 0.750000 Te\n0.403911 0.420836 0.250000 Te\n0.269527 0.077117 0.464373 O\n0.269527 0.422883 0.535627 O\n0.730473 0.577117 0.035627 O\n0.730473 0.922883 0.964373 O\n0.730473 0.922883 0.535627 O\n0.730473 0.577117 0.464373 O\n0.269527 0.422883 0.964373 O\n0.269527 0.077117 0.035627 O\n0.047854 0.769300 0.384829 O\n0.047854 0.769300 0.115171 O\n0.952146 0.269300 0.115171 O\n0.952146 0.230700 0.884829 O\n0.952146 0.230700 0.615171 O\n0.952146 0.269300 0.384829 O\n0.047854 0.730700 0.884829 O\n0.047854 0.730700 0.615171 O\n",
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{
"id": "mp-30996",
"created_at": "2022-09-04T14:42:44.309203Z",
"structure_string": "Rb2 Au2 Br8\n1.0\n6.374775 0.000000 0.000000\n0.000000 7.683372 0.000000\n0.000000 5.899514 9.203424\nRb Au Br\n2 2 8\ndirect\n0.000000 0.500000 0.500000 Rb\n0.500000 0.500000 0.000000 Rb\n0.500000 0.000000 0.500000 Au\n0.000000 0.000000 0.000000 Au\n0.218597 0.961362 0.670118 Br\n0.718597 0.038638 0.829882 Br\n0.781403 0.038638 0.329882 Br\n0.281403 0.961362 0.170118 Br\n0.984957 0.619737 0.121475 Br\n0.484957 0.380263 0.378525 Br\n0.015043 0.380263 0.878525 Br\n0.515043 0.619737 0.621475 Br\n",
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],
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"density": 4.435532525910827,
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"volume": 450.78156994470623,
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"formula_full": "Rb2 Au2 Br8",
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"updated_at": "2021-11-28T01:36:06.544000Z",
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]
}