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{
"id": "mp-861645",
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{
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{
"id": "mp-21365",
"created_at": "2022-09-04T14:40:09.085208Z",
"structure_string": "In4 Sb4 S12\n1.0\n3.892727 0.000000 0.000000\n0.000000 9.541157 0.000000\n0.000000 0.000000 13.508013\nIn Sb S\n4 4 12\ndirect\n0.750000 0.851603 0.044244 In\n0.250000 0.148397 0.955756 In\n0.750000 0.351603 0.455756 In\n0.250000 0.648397 0.544244 In\n0.750000 0.472666 0.858266 Sb\n0.250000 0.527334 0.141734 Sb\n0.750000 0.972666 0.641734 Sb\n0.250000 0.027334 0.358266 Sb\n0.250000 0.812974 0.700813 S\n0.750000 0.187026 0.299187 S\n0.250000 0.312974 0.799187 S\n0.750000 0.687026 0.200813 S\n0.250000 0.159249 0.520203 S\n0.750000 0.840751 0.479797 S\n0.250000 0.659249 0.979797 S\n0.750000 0.340751 0.020203 S\n0.750000 0.999632 0.883914 S\n0.250000 0.000368 0.116086 S\n0.750000 0.499632 0.616086 S\n0.250000 0.500368 0.383914 S\n",
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"formula_full": "In4 Sb4 S12",
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{
"id": "mp-1223964",
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"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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{
"id": "mp-1219501",
"created_at": "2022-09-04T14:40:09.098060Z",
"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",
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"formula_full": "Ru4 Se4 S4",
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{
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"structure_string": "Dy2 B4 C4\n1.0\n5.351650 0.000000 0.000000\n0.000000 5.351650 0.000000\n0.000000 0.000000 3.570963\nDy B C\n2 4 4\ndirect\n0.500000 0.500000 0.000000 Dy\n0.000000 0.000000 0.000000 Dy\n0.136800 0.636800 0.500000 B\n0.636800 0.863200 0.500000 B\n0.863200 0.363200 0.500000 B\n0.363200 0.136800 0.500000 B\n0.838211 0.661789 0.500000 C\n0.338211 0.838211 0.500000 C\n0.661789 0.161789 0.500000 C\n0.161789 0.338211 0.500000 C\n",
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{
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"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",
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{
"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,
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],
"chemical_system": "Bi-Br-Hg-Sb",
"density": 6.8027875793931845,
"density_atomic": 0.02998965706607798,
"volume": 2400.827720082232,
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"formula_full": "Hg24 Bi4 Sb16 Br28",
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"formula_anonymous": "AB4C6D7",
"energy": -180.21321245,
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"spacegroup": 205
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{
"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",
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{
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"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,
"nelements": 3,
"elements": [
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"Co",
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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",
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"energy_uncorrected": -100.42707442,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0024431,
"is_theoretical": true,
"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,
"nelements": 3,
"elements": [
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"O",
"F"
],
"chemical_system": "F-O-V",
"density": 2.8453136495156914,
"density_atomic": 0.06912787308298021,
"volume": 289.31889711104316,
"volume_molar": 8.711595614653296,
"formula_full": "V4 O4 F12",
"formula_reduced": "VOF3",
"formula_anonymous": "ABC3",
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"band_gap": 2.9217,
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"is_magnetic": false,
"total_magnetization": 1e-07,
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"updated_at": "2021-11-28T01:34:50.358000Z",
"spacegroup": 1
},
{
"id": "mp-1234141",
"created_at": "2022-09-04T14:40:09.157014Z",
"structure_string": "Mg1 Zn4 Se8 O20\n1.0\n6.269266 -0.120610 -0.226387\n-0.145814 6.937810 0.275873\n-0.388971 0.411506 11.006386\nMg Zn Se O\n1 4 8 20\ndirect\n0.981841 0.113561 0.759722 Mg\n0.698921 0.055703 0.964208 Zn\n0.254963 0.464357 0.553784 Zn\n0.184185 0.039209 0.080288 Zn\n0.743758 0.484956 0.438230 Zn\n0.026495 0.458966 0.889483 Se\n0.501071 0.130302 0.657393 Se\n0.045008 0.817871 0.625617 Se\n0.514296 0.637307 0.846359 Se\n0.926564 0.645168 0.161302 Se\n0.444273 0.865480 0.339360 Se\n0.008620 0.126059 0.347708 Se\n0.491257 0.371533 0.163620 Se\n0.863471 0.989831 0.573229 O\n0.285047 0.532979 0.950217 O\n0.247268 0.992511 0.419327 O\n0.689280 0.521267 0.082420 O\n0.256926 0.215505 0.693217 O\n0.679866 0.202985 0.777378 O\n0.975470 0.810722 0.777309 O\n0.393291 0.635648 0.706242 O\n0.821541 0.697749 0.292026 O\n0.299833 0.814151 0.206809 O\n0.106635 0.211145 0.211818 O\n0.634480 0.295178 0.293050 O\n0.038470 0.331230 0.424694 O\n0.493433 0.169230 0.074059 O\n0.906680 0.861199 0.071003 O\n0.440810 0.649455 0.425962 O\n0.961677 0.590789 0.570523 O\n0.485603 0.868005 0.887342 O\n0.013826 0.184613 0.937797 O\n0.538268 0.321818 0.548507 O\n",
"nsites": 33,
"nelements": 4,
"elements": [
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"Zn",
"Se",
"O"
],
"chemical_system": "Mg-O-Se-Zn",
"density": 4.30627986891077,
"density_atomic": 0.06914863874934635,
"volume": 477.2328218870678,
"volume_molar": 8.708979480896762,
"formula_full": "Mg1 Zn4 Se8 O20",
"formula_reduced": "MgZn4(Se2O5)4",
"formula_anonymous": "AB4C8D20",
"energy": -179.46315171,
"energy_per_atom": -5.438277324545455,
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"total_magnetization": 0.0,
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"updated_at": "2021-11-28T01:34:46.076000Z",
"spacegroup": 1
}
]
}