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{
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{
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{
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"structure_string": "Ba4 Zr8 Sn4 O24\n1.0\n8.457138 0.000000 0.000000\n0.000000 8.457138 0.000000\n-0.000000 0.000000 8.455926\nBa Zr Sn O\n4 8 4 24\ndirect\n-0.000000 -0.000000 0.000000 Ba\n-0.000000 -0.000000 0.500000 Ba\n0.500000 -0.000000 0.000000 Ba\n-0.000000 0.500000 0.000000 Ba\n0.251493 0.251493 0.251510 Zr\n0.251493 0.251493 0.748490 Zr\n0.748507 0.251493 0.251510 Zr\n0.748507 0.251493 0.748490 Zr\n0.251493 0.748507 0.251510 Zr\n0.251493 0.748507 0.748490 Zr\n0.748507 0.748507 0.251510 Zr\n0.748507 0.748507 0.748490 Zr\n0.500000 -0.000000 0.500000 Sn\n-0.000000 0.500000 0.500000 Sn\n0.500000 0.500000 0.000000 Sn\n0.500000 0.500000 0.500000 Sn\n0.250137 0.250137 0.000000 O\n0.250177 0.250177 0.500000 O\n0.749863 0.250137 0.000000 O\n0.749823 0.250177 0.500000 O\n0.250137 0.749863 0.000000 O\n0.250177 0.749823 0.500000 O\n0.749863 0.749863 0.000000 O\n0.749823 0.749823 0.500000 O\n-0.000000 0.250111 0.749889 O\n-0.000000 0.250111 0.250111 O\n0.500000 0.250151 0.749847 O\n0.500000 0.250151 0.250153 O\n-0.000000 0.749889 0.749889 O\n-0.000000 0.749889 0.250111 O\n0.500000 0.749849 0.749847 O\n0.500000 0.749849 0.250153 O\n0.250111 -0.000000 0.250111 O\n0.250111 -0.000000 0.749889 O\n0.749889 -0.000000 0.250111 O\n0.749889 -0.000000 0.749889 O\n0.250151 0.500000 0.250153 O\n0.250151 0.500000 0.749847 O\n0.749849 0.500000 0.250153 O\n0.749849 0.500000 0.749847 O\n",
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{
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"created_at": "2022-09-04T14:40:31.082696Z",
"structure_string": "Ni4 Bi4 Se4\n1.0\n6.237388 0.000000 0.000000\n0.000000 6.237388 0.000000\n0.000000 0.000000 6.237388\nNi Bi Se\n4 4 4\ndirect\n0.265671 0.734329 0.234329 Ni\n0.765671 0.765671 0.765671 Ni\n0.234329 0.265671 0.734329 Ni\n0.734329 0.234329 0.265671 Ni\n0.383000 0.883000 0.617000 Bi\n0.883000 0.617000 0.383000 Bi\n0.617000 0.383000 0.883000 Bi\n0.117000 0.117000 0.117000 Bi\n0.378785 0.378785 0.378785 Se\n0.621215 0.878785 0.121215 Se\n0.878785 0.121215 0.621215 Se\n0.121215 0.621215 0.878785 Se\n",
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{
"id": "mp-1078699",
"created_at": "2022-09-04T14:40:31.095665Z",
"structure_string": "Nb2 Pt6\n1.0\n4.630361 0.000000 0.000000\n0.000000 4.949054 0.000000\n0.000000 0.000000 5.607512\nNb Pt\n2 6\ndirect\n0.500000 0.656413 0.500000 Nb\n0.000000 0.343587 0.000000 Nb\n0.500000 0.164871 0.750478 Pt\n0.500000 0.164871 0.249522 Pt\n0.000000 0.835129 0.749522 Pt\n0.000000 0.835129 0.250478 Pt\n0.000000 0.341244 0.500000 Pt\n0.500000 0.658756 0.000000 Pt\n",
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{
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{
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{
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{
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"structure_string": "Ca2 Cu1 Te4 Cl2 O10\n1.0\n5.439454 0.000000 0.000000\n1.540089 7.170456 0.000000\n1.649055 2.394287 8.341259\nCa Cu Te Cl O\n2 1 4 2 10\ndirect\n0.828662 0.899451 0.894723 Ca\n0.171338 0.100549 0.105277 Ca\n0.000000 0.000000 0.500000 Cu\n0.392409 0.180890 0.607008 Te\n0.382858 0.591015 0.146382 Te\n0.617142 0.408985 0.853618 Te\n0.607591 0.819110 0.392992 Te\n0.878853 0.403165 0.346739 Cl\n0.121147 0.596835 0.653261 Cl\n0.670305 0.602663 0.973004 O\n0.343494 0.047044 0.378183 O\n0.166375 0.801399 0.035826 O\n0.105443 0.053932 0.679560 O\n0.833625 0.198601 0.964174 O\n0.329695 0.397337 0.026996 O\n0.546456 0.827986 0.177802 O\n0.656506 0.952956 0.621817 O\n0.894557 0.946068 0.320440 O\n0.453544 0.172014 0.822198 O\n",
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{
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"structure_string": "Nb12 Si4\n1.0\n0.000000 0.000000 5.166176\n-5.176458 5.176458 2.583088\n-5.176458 -5.176458 2.583088\nNb Si\n12 4\ndirect\n0.661175 0.181011 0.017649 Nb\n0.859834 0.818989 0.982351 Nb\n0.157814 0.982351 0.181011 Nb\n0.321177 0.017649 0.818989 Nb\n0.996575 0.375832 0.660879 Nb\n0.033286 0.624168 0.339121 Nb\n0.627593 0.339121 0.375832 Nb\n0.342546 0.660879 0.624168 Nb\n0.030782 0.404979 0.028955 Nb\n0.464716 0.595021 0.971045 Nb\n0.564239 0.971045 0.404979 Nb\n0.940263 0.028955 0.595021 Nb\n0.488157 0.323757 0.739241 Si\n0.551155 0.676243 0.260759 Si\n0.188086 0.260759 0.323757 Si\n0.772601 0.739241 0.676243 Si\n",
"nsites": 16,
"nelements": 2,
"elements": [
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],
"chemical_system": "Nb-Si",
"density": 7.360484962091741,
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"formula_full": "Nb12 Si4",
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"updated_at": "2021-11-28T01:35:03.803000Z",
"spacegroup": 82
},
{
"id": "mp-1219488",
"created_at": "2022-09-04T14:40:31.050470Z",
"structure_string": "Sc4 Nb6 Ge6\n1.0\n3.915550 -6.838551 0.000000\n3.915550 6.838551 0.000000\n0.000000 0.000000 5.443110\nSc Nb Ge\n4 6 6\ndirect\n0.248234 0.248234 0.000000 Sc\n0.000130 0.747230 0.000000 Sc\n0.747230 0.000130 0.000000 Sc\n0.747941 0.747941 0.500000 Sc\n0.000464 0.264275 0.500000 Nb\n0.264275 0.000464 0.500000 Nb\n0.665779 0.331777 0.248760 Nb\n0.331777 0.665779 0.248760 Nb\n0.331777 0.665779 0.751240 Nb\n0.665779 0.331777 0.751240 Nb\n0.607806 0.607806 0.000000 Ge\n0.999749 0.390679 0.000000 Ge\n0.390679 0.999749 0.000000 Ge\n0.387411 0.387411 0.500000 Ge\n0.999543 0.611438 0.500000 Ge\n0.611438 0.999543 0.500000 Ge\n",
"nsites": 16,
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"elements": [
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],
"chemical_system": "Ge-Nb-Sc",
"density": 6.682683225493708,
"density_atomic": 0.054889087594879704,
"volume": 291.49692044603324,
"volume_molar": 10.971471787703338,
"formula_full": "Sc4 Nb6 Ge6",
"formula_reduced": "Sc2(NbGe)3",
"formula_anonymous": "A2B3C3",
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"updated_at": "2021-11-28T01:35:07.450000Z",
"spacegroup": 38
},
{
"id": "mp-768395",
"created_at": "2022-09-04T14:40:31.080917Z",
"structure_string": "Na8 Sb4 C8 S2 O32\n1.0\n-7.235730 7.392347 0.081869\n7.205038 0.051262 7.090179\n0.026983 7.337228 -7.065248\nNa Sb C S O\n8 4 8 2 32\ndirect\n0.919093 0.164398 0.321131 Na\n0.916781 0.161625 0.924855 Na\n0.920364 0.574888 0.327967 Na\n0.668530 0.430205 0.078308 Na\n0.330542 0.171691 0.918071 Na\n0.340143 0.580918 0.924588 Na\n0.077165 0.427140 0.668106 Na\n0.080946 0.817589 0.668092 Na\n0.495858 0.993652 0.000444 Sb\n0.507111 0.995261 0.488630 Sb\n0.497679 0.499478 0.501472 Sb\n0.999857 0.993327 0.491672 Sb\n0.722371 0.160862 0.716950 C\n0.670839 0.227671 0.272322 C\n0.268429 0.217993 0.669908 C\n0.282897 0.226692 0.278673 C\n0.718506 0.780002 0.718133 C\n0.728386 0.783881 0.340204 C\n0.337192 0.780482 0.729851 C\n0.271458 0.833454 0.285139 C\n0.876178 0.623571 0.872261 S\n0.121977 0.370400 0.121229 S\n0.855529 0.171943 0.711814 O\n0.672811 0.108698 0.289585 O\n0.711739 0.145532 0.588822 O\n0.677153 0.214530 0.136554 O\n0.599696 0.164006 0.851645 O\n0.942527 0.565564 0.690644 O\n0.931656 0.554257 0.929948 O\n0.667029 0.360360 0.390491 O\n0.292330 0.112938 0.143758 O\n0.385233 0.202805 0.668938 O\n0.700093 0.564024 0.932031 O\n0.940636 0.800965 0.925670 O\n0.854163 0.782904 0.596707 O\n0.724086 0.647969 0.328511 O\n0.409640 0.349193 0.293906 O\n0.133841 0.102443 0.676284 O\n0.594873 0.655568 0.712179 O\n0.855156 0.908746 0.347158 O\n0.282508 0.354171 0.667478 O\n0.148049 0.218742 0.398811 O\n0.298183 0.424961 0.057734 O\n0.061754 0.190543 0.062140 O\n0.605317 0.794989 0.347376 O\n0.711690 0.907378 0.842780 O\n0.324741 0.644570 0.617849 O\n0.055501 0.425521 0.299591 O\n0.064896 0.432368 0.058878 O\n0.386601 0.824384 0.147814 O\n0.354228 0.794670 0.855877 O\n0.288197 0.852821 0.411475 O\n0.333562 0.900770 0.718491 O\n0.134274 0.822941 0.297504 O\n",
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"C",
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"O"
],
"chemical_system": "C-Na-O-S-Sb",
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"density_atomic": 0.07095068261174542,
"volume": 761.0920432647206,
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"formula_full": "Na8 Sb4 C8 S2 O32",
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"updated_at": "2021-11-28T01:35:02.993000Z",
"spacegroup": 1
}
]
}