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{
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"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=formation_energy&page=12165",
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"results": [
{
"id": "mp-1223964",
"created_at": "2022-09-04T14:40:09.089210Z",
"structure_string": "In4 Sn3 O12\n1.0\n-4.792503 2.773897 2.943250\n0.001265 -5.601904 2.994823\n4.854786 2.808773 3.011004\nIn Sn O\n4 3 12\ndirect\n0.694272 0.865085 0.392960 In\n0.137556 0.604156 0.316836 In\n0.603823 0.313933 0.138339 In\n0.309633 0.128960 0.604872 In\n0.000858 0.004501 0.000853 Sn\n0.859790 0.396691 0.681601 Sn\n0.395897 0.686430 0.861479 Sn\n0.590307 0.430898 0.820533 O\n0.415728 0.809976 0.584489 O\n0.821465 0.580277 0.431348 O\n0.413504 0.584470 0.161869 O\n0.589688 0.180422 0.426077 O\n0.177744 0.417465 0.599732 O\n0.056816 0.687263 0.890141 O\n0.681107 0.899046 0.046084 O\n0.904576 0.072629 0.692927 O\n0.943557 0.315716 0.096716 O\n0.319177 0.082390 0.942170 O\n0.084503 0.939694 0.310976 O\n",
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"formula_full": "In4 Sn3 O12",
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"spacegroup": 1
},
{
"id": "mp-1219501",
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"structure_string": "Ru4 Se4 S4\n1.0\n5.836325 0.000000 0.000000\n0.000000 5.836325 0.000000\n0.000000 0.000000 5.836325\nRu Se S\n4 4 4\ndirect\n0.508263 0.491737 0.991737 Ru\n0.491737 0.991737 0.508263 Ru\n0.991737 0.508263 0.491737 Ru\n0.008263 0.008263 0.008263 Ru\n0.881230 0.118770 0.618770 Se\n0.118770 0.618770 0.881230 Se\n0.618770 0.881230 0.118770 Se\n0.381230 0.381230 0.381230 Se\n0.116352 0.883648 0.383648 S\n0.883648 0.383648 0.116352 S\n0.383648 0.116352 0.883648 S\n0.616352 0.616352 0.616352 S\n",
"nsites": 12,
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"elements": [
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"Se",
"S"
],
"chemical_system": "Ru-S-Se",
"density": 7.086325800068434,
"density_atomic": 0.060361891775825814,
"volume": 198.80092632891686,
"volume_molar": 9.976726346426062,
"formula_full": "Ru4 Se4 S4",
"formula_reduced": "RuSeS",
"formula_anonymous": "ABC",
"energy": -77.16676552000001,
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"updated_at": "2021-11-28T01:34:53.094000Z",
"spacegroup": 198
},
{
"id": "mp-1234451",
"created_at": "2022-09-04T14:40:09.107105Z",
"structure_string": "Mg1 V8 O16\n1.0\n5.202327 0.124752 -0.000776\n0.139064 5.898259 -0.000997\n-0.001666 -0.001876 10.381252\nMg V O\n1 8 16\ndirect\n0.154308 0.254021 0.250013 Mg\n0.489498 0.756217 0.479847 V\n0.489503 0.756213 0.019973 V\n0.512181 0.251869 0.502021 V\n0.512098 0.251847 0.998080 V\n0.998329 0.501768 0.504123 V\n0.004973 0.995638 0.996034 V\n0.005104 0.995608 0.503941 V\n0.998298 0.501838 0.995953 V\n0.843381 0.741974 0.403225 O\n0.843489 0.742171 0.096770 O\n0.168482 0.259585 0.591398 O\n0.168194 0.259490 0.908606 O\n0.181869 0.741196 0.589239 O\n0.181586 0.741269 0.910785 O\n0.847444 0.252170 0.397069 O\n0.847656 0.252366 0.103013 O\n0.654276 0.509794 0.583928 O\n0.643140 0.999790 0.914765 O\n0.335338 0.007643 0.388885 O\n0.325250 0.480146 0.108176 O\n0.325193 0.479899 0.391818 O\n0.335498 0.007790 0.111116 O\n0.643222 0.999871 0.585229 O\n0.654188 0.509830 0.915997 O\n",
"nsites": 25,
"nelements": 3,
"elements": [
"Mg",
"V",
"O"
],
"chemical_system": "Mg-O-V",
"density": 3.5875914832067486,
"density_atomic": 0.07852617135023422,
"volume": 318.36519685262147,
"volume_molar": 7.668960114126381,
"formula_full": "Mg1 V8 O16",
"formula_reduced": "MgV8O16",
"formula_anonymous": "AB8C16",
"energy": -213.79515805,
"energy_per_atom": -8.551806322,
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"band_gap": 0.6854000000000002,
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"is_magnetic": true,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:34:55.249000Z",
"spacegroup": 6
},
{
"id": "mp-1215581",
"created_at": "2022-09-04T14:40:09.112250Z",
"structure_string": "Zr3 H1 C2\n1.0\n1.679790 -2.909482 0.000000\n1.679790 2.909482 0.000000\n0.000000 0.000000 8.023846\nZr H C\n3 1 2\ndirect\n0.000000 0.000000 0.500000 Zr\n0.333333 0.666667 0.178085 Zr\n0.666667 0.333333 0.821915 Zr\n0.000000 0.000000 0.000000 H\n0.333333 0.666667 0.675583 C\n0.666667 0.333333 0.324417 C\n",
"nsites": 6,
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"elements": [
"Zr",
"H",
"C"
],
"chemical_system": "C-H-Zr",
"density": 6.324162515348139,
"density_atomic": 0.07650115704811401,
"volume": 78.43018630720067,
"volume_molar": 7.871960362916451,
"formula_full": "Zr3 H1 C2",
"formula_reduced": "Zr3HC2",
"formula_anonymous": "AB2C3",
"energy": -51.89065154,
"energy_per_atom": -8.648441923333333,
"energy_above_hull": null,
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"energy_uncorrected": -51.71165153999999,
"band_gap": 0.0,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:34:48.604000Z",
"spacegroup": 164
},
{
"id": "mp-568828",
"created_at": "2022-09-04T14:40:09.120951Z",
"structure_string": "Hg24 Bi4 Sb16 Br28\n1.0\n13.390198 0.000000 0.000000\n0.000000 13.390198 0.000000\n0.000000 0.000000 13.390198\nHg Bi Sb Br\n24 4 16 28\ndirect\n0.185852 0.300450 0.447460 Hg\n0.314148 0.699550 0.947460 Hg\n0.199550 0.552540 0.685852 Hg\n0.800450 0.052540 0.814148 Hg\n0.447460 0.185852 0.300450 Hg\n0.552540 0.814148 0.699550 Hg\n0.947460 0.185852 0.199550 Hg\n0.300450 0.447460 0.185852 Hg\n0.814148 0.699550 0.552540 Hg\n0.052540 0.685852 0.300450 Hg\n0.685852 0.199550 0.552540 Hg\n0.947460 0.314148 0.699550 Hg\n0.814148 0.800450 0.052540 Hg\n0.685852 0.300450 0.052540 Hg\n0.800450 0.447460 0.314148 Hg\n0.185852 0.199550 0.947460 Hg\n0.300450 0.052540 0.685852 Hg\n0.699550 0.552540 0.814148 Hg\n0.052540 0.814148 0.800450 Hg\n0.447460 0.314148 0.800450 Hg\n0.552540 0.685852 0.199550 Hg\n0.314148 0.800450 0.447460 Hg\n0.699550 0.947460 0.314148 Hg\n0.199550 0.947460 0.185852 Hg\n0.000000 0.500000 0.000000 Bi\n0.500000 0.500000 0.500000 Bi\n0.000000 0.000000 0.500000 Bi\n0.500000 0.000000 0.000000 Bi\n0.261842 0.238158 0.761842 Sb\n0.864249 0.635751 0.364249 Sb\n0.238158 0.761842 0.261842 Sb\n0.738158 0.738158 0.738158 Sb\n0.135751 0.364249 0.635751 Sb\n0.635751 0.364249 0.864249 Sb\n0.364249 0.864249 0.635751 Sb\n0.635751 0.135751 0.364249 Sb\n0.364249 0.635751 0.135751 Sb\n0.738158 0.761842 0.238158 Sb\n0.238158 0.738158 0.761842 Sb\n0.761842 0.238158 0.738158 Sb\n0.864249 0.864249 0.864249 Sb\n0.135751 0.135751 0.135751 Sb\n0.761842 0.261842 0.238158 Sb\n0.261842 0.261842 0.261842 Sb\n0.705992 0.455484 0.550124 Br\n0.455484 0.550124 0.705992 Br\n0.544516 0.050124 0.794008 Br\n0.449876 0.205992 0.044516 Br\n0.544516 0.449876 0.294008 Br\n0.000000 0.000000 0.000000 Br\n0.455484 0.949876 0.205992 Br\n0.705992 0.044516 0.050124 Br\n0.294008 0.955484 0.949876 Br\n0.955484 0.949876 0.294008 Br\n0.050124 0.705992 0.044516 Br\n0.500000 0.000000 0.500000 Br\n0.449876 0.294008 0.544516 Br\n0.000000 0.500000 0.500000 Br\n0.050124 0.794008 0.544516 Br\n0.044516 0.050124 0.705992 Br\n0.294008 0.544516 0.449876 Br\n0.205992 0.044516 0.449876 Br\n0.205992 0.455484 0.949876 Br\n0.949876 0.294008 0.955484 Br\n0.794008 0.544516 0.050124 Br\n0.044516 0.449876 0.205992 Br\n0.550124 0.705992 0.455484 Br\n0.955484 0.550124 0.794008 Br\n0.794008 0.955484 0.550124 Br\n0.550124 0.794008 0.955484 Br\n0.949876 0.205992 0.455484 Br\n0.500000 0.500000 0.000000 Br\n",
"nsites": 72,
"nelements": 4,
"elements": [
"Hg",
"Bi",
"Sb",
"Br"
],
"chemical_system": "Bi-Br-Hg-Sb",
"density": 6.8027875793931845,
"density_atomic": 0.02998965706607798,
"volume": 2400.827720082232,
"volume_molar": 20.0807256539515,
"formula_full": "Hg24 Bi4 Sb16 Br28",
"formula_reduced": "Hg6BiSb4Br7",
"formula_anonymous": "AB4C6D7",
"energy": -180.21321245,
"energy_per_atom": -2.5029612840277777,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -162.18921245,
"band_gap": 1.025,
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"total_magnetization": 0.0002696,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:49.446000Z",
"spacegroup": 205
},
{
"id": "mp-1213383",
"created_at": "2022-09-04T14:40:09.122331Z",
"structure_string": "Cs4 Yb8 Cl28\n1.0\n0.000000 -5.750922 0.000000\n-16.023265 0.000000 0.000000\n0.000000 0.000000 -14.173241\nCs Yb Cl\n4 8 28\ndirect\n0.750000 0.978079 0.199672 Cs\n0.250000 0.021921 0.800328 Cs\n0.250000 0.521921 0.699672 Cs\n0.750000 0.478079 0.300328 Cs\n0.750000 0.764191 0.553082 Yb\n0.250000 0.235809 0.446918 Yb\n0.250000 0.735809 0.053082 Yb\n0.750000 0.264191 0.946918 Yb\n0.750000 0.751094 0.831862 Yb\n0.250000 0.248906 0.168138 Yb\n0.250000 0.748906 0.331862 Yb\n0.750000 0.251094 0.668138 Yb\n0.002453 0.839241 0.696432 Cl\n0.997547 0.160759 0.303568 Cl\n0.997547 0.660759 0.196432 Cl\n0.502453 0.160759 0.303568 Cl\n0.002453 0.339241 0.803568 Cl\n0.497547 0.839241 0.696432 Cl\n0.497547 0.339241 0.803568 Cl\n0.502453 0.660759 0.196432 Cl\n0.999294 0.865300 0.431978 Cl\n0.000706 0.134700 0.568022 Cl\n0.000706 0.634700 0.931978 Cl\n0.499294 0.134700 0.568022 Cl\n0.999294 0.365300 0.068022 Cl\n0.500706 0.865300 0.431978 Cl\n0.500706 0.365300 0.068022 Cl\n0.499294 0.634700 0.931978 Cl\n0.998408 0.855068 0.952853 Cl\n0.001592 0.144932 0.047147 Cl\n0.001592 0.644932 0.452853 Cl\n0.498408 0.144932 0.047147 Cl\n0.998408 0.355068 0.547147 Cl\n0.501592 0.855068 0.952853 Cl\n0.501592 0.355068 0.547147 Cl\n0.498408 0.644932 0.452853 Cl\n0.750000 0.640013 0.687723 Cl\n0.250000 0.359987 0.312277 Cl\n0.250000 0.859987 0.187723 Cl\n0.750000 0.140013 0.812277 Cl\n",
"nsites": 40,
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"elements": [
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"Yb",
"Cl"
],
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"density": 3.6981054113960683,
"density_atomic": 0.03062684967210293,
"volume": 1306.0435672701522,
"volume_molar": 19.66294550198346,
"formula_full": "Cs4 Yb8 Cl28",
"formula_reduced": "CsYb2Cl7",
"formula_anonymous": "AB2C7",
"energy": -155.56368425,
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"updated_at": "2021-11-28T01:34:55.913000Z",
"spacegroup": 62
},
{
"id": "mp-1208480",
"created_at": "2022-09-04T14:40:09.124808Z",
"structure_string": "Tb6 Co4 Si6\n1.0\n2.053351 -5.261372 0.000000\n2.053351 5.261372 0.000000\n0.000000 0.000000 13.694078\nTb Co Si\n6 4 6\ndirect\n0.637340 0.362660 0.250000 Tb\n0.362660 0.637340 0.750000 Tb\n0.919380 0.080620 0.111604 Tb\n0.080620 0.919380 0.888396 Tb\n0.080620 0.919380 0.611604 Tb\n0.919380 0.080620 0.388396 Tb\n0.785562 0.214438 0.580040 Co\n0.214438 0.785562 0.419960 Co\n0.214438 0.785562 0.080040 Co\n0.785562 0.214438 0.919960 Co\n0.329843 0.670157 0.250000 Si\n0.670157 0.329843 0.750000 Si\n0.622719 0.377281 0.040316 Si\n0.377281 0.622719 0.959684 Si\n0.377281 0.622719 0.540316 Si\n0.622719 0.377281 0.459684 Si\n",
"nsites": 16,
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"elements": [
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],
"chemical_system": "Co-Si-Tb",
"density": 7.620074678214211,
"density_atomic": 0.0540748080470133,
"volume": 295.8863947531613,
"volume_molar": 11.136684488577892,
"formula_full": "Tb6 Co4 Si6",
"formula_reduced": "Tb3Co2Si3",
"formula_anonymous": "A2B3C3",
"energy": -100.00107442,
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"updated_at": "2021-11-28T01:34:50.247000Z",
"spacegroup": 63
},
{
"id": "mp-850876",
"created_at": "2022-09-04T14:40:09.126907Z",
"structure_string": "V4 O4 F12\n1.0\n5.420504 0.000000 0.000000\n0.333128 5.582302 0.000000\n0.013831 0.109936 9.561451\nV O F\n4 4 12\ndirect\n0.054827 0.044687 0.009717 V\n0.549041 0.475000 0.991596 V\n0.455622 0.962534 0.505372 V\n0.965444 0.453382 0.494191 V\n0.221024 0.275481 0.037166 O\n0.802665 0.227339 0.466955 O\n0.227626 0.796717 0.531541 O\n0.725580 0.225789 0.969779 O\n0.282710 0.795451 0.033539 F\n0.432878 0.043665 0.325804 F\n0.554102 0.503663 0.175474 F\n0.093922 0.515433 0.328035 F\n0.910067 0.975776 0.170604 F\n0.276682 0.275970 0.543207 F\n0.708161 0.713173 0.456782 F\n0.058046 0.007843 0.826141 F\n0.922999 0.515823 0.674082 F\n0.395913 0.512305 0.828695 F\n0.593377 0.986660 0.672217 F\n0.769318 0.693313 0.959102 F\n",
"nsites": 20,
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"elements": [
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"formula_full": "V4 O4 F12",
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"energy": -132.74392839,
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"updated_at": "2021-11-28T01:34:50.358000Z",
"spacegroup": 1
},
{
"id": "mp-1198097",
"created_at": "2022-09-04T14:40:09.130673Z",
"structure_string": "Sr2 Sn1 H18 Se4 O12\n1.0\n5.991805 0.000000 0.000000\n-2.966698 7.977964 0.000000\n-2.322216 -2.141779 9.181438\nSr Sn H Se O\n2 1 18 4 12\ndirect\n0.666292 0.799096 0.037916 Sr\n0.333708 0.200904 0.962084 Sr\n0.000000 0.500000 0.000000 Sn\n0.795627 0.516105 0.210620 H\n0.204373 0.483895 0.789380 H\n0.317213 0.729657 0.243435 H\n0.682787 0.270343 0.756565 H\n0.785848 0.597059 0.776738 H\n0.214152 0.402941 0.223262 H\n0.219876 0.900876 0.135373 H\n0.780124 0.099124 0.864627 H\n0.226386 0.061062 0.237343 H\n0.773614 0.938938 0.762657 H\n0.142820 0.802491 0.858495 H\n0.857180 0.197509 0.141505 H\n0.314089 0.868968 0.757954 H\n0.685911 0.131032 0.242046 H\n0.995556 0.843408 0.380130 H\n0.004444 0.156592 0.619870 H\n0.740372 0.849385 0.388907 H\n0.259628 0.150615 0.611093 H\n0.784570 0.487329 0.485034 Se\n0.215430 0.512671 0.514966 Se\n0.599835 0.190001 0.480703 Se\n0.400165 0.809999 0.519297 Se\n0.739932 0.509841 0.105484 O\n0.260068 0.490159 0.894516 O\n0.285787 0.727212 0.138456 O\n0.714213 0.272788 0.861544 O\n0.883724 0.660099 0.877587 O\n0.116276 0.339901 0.122413 O\n0.156279 0.996386 0.135436 O\n0.843721 0.003614 0.864564 O\n0.312065 0.885316 0.860175 O\n0.687935 0.114684 0.139825 O\n0.845545 0.857249 0.324317 O\n0.154455 0.142751 0.675683 O\n",
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{
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"formula_full": "H15 Se3 N3 O12",
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},
{
"id": "mp-21021",
"created_at": "2022-09-04T14:40:09.136548Z",
"structure_string": "Mo6 Se8\n1.0\n4.706624 -4.843180 0.000000\n4.706624 4.843180 0.000000\n-0.277073 0.000000 6.747736\nMo Se\n6 8\ndirect\n0.453755 0.585869 0.774286 Mo\n0.774286 0.453755 0.585869 Mo\n0.585869 0.774286 0.453755 Mo\n0.546245 0.414131 0.225714 Mo\n0.225714 0.546245 0.414131 Mo\n0.414131 0.225714 0.546245 Mo\n0.783586 0.783586 0.783586 Se\n0.216414 0.216414 0.216414 Se\n0.256974 0.871803 0.618578 Se\n0.618578 0.256974 0.871803 Se\n0.871803 0.618578 0.256974 Se\n0.743026 0.128197 0.381422 Se\n0.381422 0.743026 0.128197 Se\n0.128197 0.381423 0.743026 Se\n",
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],
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"density": 6.516933641366628,
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"volume": 307.6296516450482,
"volume_molar": 13.232779029687473,
"formula_full": "Mo6 Se8",
"formula_reduced": "Mo3Se4",
"formula_anonymous": "A3B4",
"energy": -104.04163329,
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"spacegroup": 148
},
{
"id": "mp-1198778",
"created_at": "2022-09-04T14:40:09.143919Z",
"structure_string": "Te24 Ru4 Br32\n1.0\n17.126028 0.000000 0.000000\n0.000000 9.833324 0.000000\n0.000000 7.674837 12.957817\nTe Ru Br\n24 4 32\ndirect\n0.422720 0.035120 0.362166 Te\n0.077280 0.035120 0.862166 Te\n0.577280 0.964880 0.637834 Te\n0.922720 0.964880 0.137834 Te\n0.577114 0.230253 0.429464 Te\n0.922886 0.230253 0.929464 Te\n0.422886 0.769747 0.570536 Te\n0.077114 0.769747 0.070536 Te\n0.589849 0.799889 0.528235 Te\n0.910151 0.799889 0.028235 Te\n0.410151 0.200111 0.471765 Te\n0.089849 0.200111 0.971765 Te\n0.559987 0.304242 0.151033 Te\n0.940013 0.304242 0.651033 Te\n0.440013 0.695758 0.848967 Te\n0.059987 0.695758 0.348967 Te\n0.732431 0.061407 0.323365 Te\n0.767569 0.061407 0.823365 Te\n0.267569 0.938593 0.676635 Te\n0.232431 0.938593 0.176635 Te\n0.578369 0.884053 0.250707 Te\n0.921631 0.884053 0.750707 Te\n0.421631 0.115947 0.749293 Te\n0.078369 0.115947 0.249293 Te\n0.578025 0.055357 0.339142 Ru\n0.921975 0.055357 0.839142 Ru\n0.421975 0.944643 0.660858 Ru\n0.078025 0.944643 0.160858 Ru\n0.412780 0.380009 0.168055 Br\n0.087220 0.380009 0.668055 Br\n0.587220 0.619991 0.831945 Br\n0.912780 0.619991 0.331945 Br\n0.611747 0.540498 0.164187 Br\n0.888253 0.540498 0.664187 Br\n0.388253 0.459502 0.835813 Br\n0.111747 0.459502 0.335813 Br\n0.719202 0.233259 0.105552 Br\n0.780798 0.233259 0.605552 Br\n0.280798 0.766741 0.894448 Br\n0.219202 0.766741 0.394448 Br\n0.785220 0.307828 0.320028 Br\n0.714780 0.307828 0.820028 Br\n0.214780 0.692172 0.679972 Br\n0.285220 0.692172 0.179972 Br\n0.759118 0.890681 0.531306 Br\n0.740882 0.890681 0.031306 Br\n0.240882 0.109319 0.468694 Br\n0.259118 0.109319 0.968694 Br\n0.700281 0.697617 0.366361 Br\n0.799719 0.697617 0.866361 Br\n0.299719 0.302383 0.633639 Br\n0.200281 0.302383 0.133639 Br\n0.472258 0.673349 0.352823 Br\n0.027742 0.673349 0.852823 Br\n0.527742 0.326651 0.647177 Br\n0.972258 0.326651 0.147177 Br\n0.472208 0.081910 0.100689 Br\n0.027792 0.081910 0.600689 Br\n0.527792 0.918090 0.899311 Br\n0.972208 0.918090 0.399311 Br\n",
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"formula_full": "Te24 Ru4 Br32",
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}
]
}