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{
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{
"id": "mp-1196465",
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"structure_string": "K8 Zr4 S8 O40 F8\n1.0\n7.596943 0.000000 0.000000\n0.000000 10.885151 0.000000\n0.000000 4.453745 13.247014\nK Zr S O F\n8 4 8 40 8\ndirect\n0.755395 0.976170 0.436307 K\n0.255395 0.023830 0.063693 K\n0.244605 0.023830 0.563693 K\n0.744605 0.976170 0.936307 K\n0.012241 0.348572 0.826492 K\n0.512241 0.651428 0.673508 K\n0.987759 0.651428 0.173508 K\n0.487759 0.348572 0.326492 K\n0.038650 0.729777 0.829090 Zr\n0.538650 0.270223 0.670910 Zr\n0.961350 0.270223 0.170910 Zr\n0.461350 0.729777 0.329090 Zr\n0.001343 0.666634 0.639769 S\n0.501343 0.333366 0.860231 S\n0.998657 0.333366 0.360231 S\n0.498657 0.666634 0.139769 S\n0.740811 0.971502 0.682829 S\n0.240811 0.028498 0.817171 S\n0.259189 0.028498 0.317171 S\n0.759189 0.971502 0.182829 S\n0.885535 0.626745 0.734449 O\n0.385535 0.373255 0.765551 O\n0.114465 0.373255 0.265551 O\n0.614465 0.626745 0.234449 O\n0.139958 0.751901 0.671608 O\n0.639958 0.248099 0.828392 O\n0.860042 0.248099 0.328392 O\n0.360042 0.751901 0.171608 O\n0.902333 0.749543 0.553913 O\n0.402333 0.250457 0.946087 O\n0.097667 0.250457 0.446087 O\n0.597667 0.749543 0.053913 O\n0.084429 0.555157 0.623720 O\n0.584429 0.444843 0.876280 O\n0.915571 0.444843 0.376280 O\n0.415571 0.555157 0.123720 O\n0.815463 0.866210 0.773092 O\n0.315463 0.133790 0.726908 O\n0.184537 0.133790 0.226908 O\n0.684537 0.866210 0.273092 O\n0.675625 0.073574 0.727861 O\n0.175625 0.926426 0.772139 O\n0.324375 0.926426 0.272139 O\n0.824375 0.073574 0.227861 O\n0.590949 0.920768 0.640851 O\n0.090949 0.079232 0.859149 O\n0.409051 0.079232 0.359149 O\n0.909051 0.920768 0.140851 O\n0.879837 0.024624 0.609157 O\n0.379837 0.975376 0.890843 O\n0.120163 0.975376 0.390843 O\n0.620163 0.024624 0.109157 O\n0.791794 0.640586 0.913183 O\n0.291794 0.359414 0.586817 O\n0.208206 0.359414 0.086817 O\n0.708206 0.640586 0.413183 O\n0.826156 0.269596 0.659389 O\n0.326156 0.730404 0.840611 O\n0.173844 0.730404 0.340611 O\n0.673844 0.269596 0.159389 O\n0.017588 0.773930 0.959984 F\n0.517588 0.226070 0.540016 F\n0.982412 0.226070 0.040016 F\n0.482412 0.773930 0.459984 F\n0.120771 0.544874 0.887826 F\n0.620771 0.455126 0.612174 F\n0.879229 0.455126 0.112174 F\n0.379229 0.544874 0.387826 F\n",
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{
"id": "mp-1106229",
"created_at": "2022-09-04T14:46:52.357487Z",
"structure_string": "Y4 B8 Os4\n1.0\n5.914657 0.000000 0.000000\n0.000000 5.332899 0.000000\n0.000000 0.000000 6.391182\nY B Os\n4 8 4\ndirect\n0.010802 0.250000 0.335448 Y\n0.510802 0.250000 0.164552 Y\n0.989198 0.750000 0.664552 Y\n0.489198 0.750000 0.835448 Y\n0.363856 0.082091 0.539863 B\n0.863856 0.417909 0.960137 B\n0.636144 0.582091 0.460137 B\n0.136144 0.917909 0.039863 B\n0.636144 0.917909 0.460137 B\n0.136144 0.582091 0.039863 B\n0.363856 0.417909 0.539863 B\n0.863856 0.082091 0.960137 B\n0.175850 0.250000 0.818187 Os\n0.675850 0.250000 0.681813 Os\n0.824150 0.750000 0.181813 Os\n0.324150 0.750000 0.318187 Os\n",
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{
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"created_at": "2022-09-04T14:47:00.462167Z",
"structure_string": "Pr3 Al12\n1.0\n-2.158466 5.679504 6.396071\n2.158466 -5.679504 6.396071\n2.158466 5.679504 -6.396071\nPr Al\n3 12\ndirect\n0.996037 0.000000 0.996037 Pr\n0.334441 0.333443 0.000998 Pr\n0.667555 0.666557 0.000998 Pr\n0.390012 0.000000 0.390012 Al\n0.614058 0.000000 0.614058 Al\n0.749993 0.500000 0.249993 Al\n0.252343 0.500000 0.752343 Al\n0.083576 0.836307 0.247269 Al\n0.410963 0.163693 0.247269 Al\n0.054707 0.668790 0.385917 Al\n0.717127 0.331210 0.385917 Al\n0.274513 0.664483 0.610030 Al\n0.945547 0.335517 0.610030 Al\n0.579953 0.830389 0.749564 Al\n0.919175 0.169611 0.749564 Al\n",
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{
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"structure_string": "Gd2 Fe4\n1.0\n0.000000 3.660963 3.660963\n3.660963 0.000000 3.660963\n3.660963 3.660963 0.000000\nGd Fe\n2 4\ndirect\n0.000000 0.000000 0.000000 Gd\n0.250000 0.250000 0.250000 Gd\n0.625000 0.625000 0.625000 Fe\n0.125000 0.625000 0.625000 Fe\n0.625000 0.125000 0.625000 Fe\n0.625000 0.625000 0.125000 Fe\n",
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{
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{
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{
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"structure_string": "Gd1 Mn12\n1.0\n-4.157989 4.157989 2.312551\n4.157989 -4.157989 2.312551\n4.157989 4.157989 -2.312551\nGd Mn\n1 12\ndirect\n0.000000 0.000000 0.000000 Gd\n0.000000 0.361311 0.361311 Mn\n0.500000 0.726989 0.226989 Mn\n0.726989 0.500000 0.226989 Mn\n0.273011 0.500000 0.773011 Mn\n0.500000 0.000000 0.000000 Mn\n0.500000 0.273011 0.773011 Mn\n0.638689 0.000000 0.638689 Mn\n0.000000 0.638689 0.638689 Mn\n0.500000 0.500000 0.500000 Mn\n0.361311 0.000000 0.361311 Mn\n0.000000 0.000000 0.500000 Mn\n0.000000 0.500000 0.000000 Mn\n",
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"formula_full": "Gd1 Mn12",
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{
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"structure_string": "K2 Zn4 P4 H2 O16\n1.0\n5.289266 0.000000 0.000000\n-2.632379 8.529258 0.000000\n-1.927080 -1.771010 9.198512\nK Zn P H O\n2 4 4 2 16\ndirect\n0.404126 0.695006 0.679263 K\n0.595874 0.304994 0.320737 K\n0.220684 0.613988 0.236869 Zn\n0.779316 0.386012 0.763131 Zn\n0.684507 0.885424 0.108908 Zn\n0.315493 0.114576 0.891092 Zn\n0.087190 0.755471 0.945546 P\n0.912810 0.244529 0.054454 P\n0.845893 0.749348 0.395502 P\n0.154107 0.250652 0.604498 P\n0.966900 0.916330 0.608474 H\n0.033100 0.083670 0.391526 H\n0.966061 0.404173 0.153742 O\n0.033939 0.595827 0.846258 O\n0.283524 0.763432 0.097891 O\n0.716476 0.236568 0.902109 O\n0.743333 0.112671 0.122371 O\n0.256667 0.887329 0.877629 O\n0.818041 0.778153 0.965522 O\n0.181959 0.221847 0.034478 O\n0.584500 0.606982 0.329253 O\n0.415500 0.393018 0.670747 O\n0.852248 0.892891 0.317401 O\n0.147752 0.107109 0.682599 O\n0.100496 0.697913 0.402032 O\n0.899504 0.302087 0.597968 O\n0.843160 0.804732 0.560538 O\n0.156840 0.195268 0.439462 O\n",
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{
"id": "mp-1102430",
"created_at": "2022-09-04T14:47:00.705110Z",
"structure_string": "Sb4 Te4 Ir4\n1.0\n6.489960 0.000000 0.000000\n0.000000 6.489960 0.000000\n0.000000 0.000000 6.489960\nSb Te Ir\n4 4 4\ndirect\n0.873577 0.373577 0.126423 Sb\n0.373577 0.126423 0.873577 Sb\n0.126423 0.873577 0.373577 Sb\n0.626423 0.626423 0.626423 Sb\n0.127084 0.627084 0.872916 Te\n0.627084 0.872916 0.127084 Te\n0.872916 0.127084 0.627084 Te\n0.372916 0.372916 0.372916 Te\n0.497400 0.997400 0.502600 Ir\n0.997400 0.502600 0.497400 Ir\n0.502600 0.497400 0.997400 Ir\n0.002600 0.002600 0.002600 Ir\n",
"nsites": 12,
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"elements": [
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],
"chemical_system": "Ir-Sb-Te",
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"formula_full": "Sb4 Te4 Ir4",
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"updated_at": "2021-11-28T01:37:56.081000Z",
"spacegroup": 198
},
{
"id": "mp-1196218",
"created_at": "2022-09-04T14:47:00.335861Z",
"structure_string": "Zr12 Re12 Si24\n1.0\n0.000000 0.000000 -8.098535\n0.000000 -9.334211 0.000000\n-10.100669 0.000000 0.000000\nZr Re Si\n12 12 24\ndirect\n0.748560 0.826774 0.046334 Zr\n0.748560 0.173226 0.953666 Zr\n0.251440 0.673226 0.546334 Zr\n0.251440 0.326774 0.453666 Zr\n0.251440 0.173226 0.953666 Zr\n0.251440 0.826774 0.046334 Zr\n0.748560 0.326774 0.453666 Zr\n0.748560 0.673226 0.546334 Zr\n0.500000 0.831433 0.319576 Zr\n0.500000 0.168567 0.680424 Zr\n0.500000 0.668567 0.819576 Zr\n0.500000 0.331433 0.180424 Zr\n0.750027 0.585514 0.257802 Re\n0.750027 0.414486 0.742198 Re\n0.249973 0.914486 0.757802 Re\n0.249973 0.085514 0.242198 Re\n0.249973 0.414486 0.742198 Re\n0.249973 0.585514 0.257802 Re\n0.750027 0.085514 0.242198 Re\n0.750027 0.914486 0.757802 Re\n0.744118 0.000000 0.500000 Re\n0.255882 0.500000 0.000000 Re\n0.255882 0.000000 0.500000 Re\n0.744118 0.500000 0.000000 Re\n0.854337 0.832985 0.318669 Si\n0.854337 0.167015 0.681331 Si\n0.145663 0.667015 0.818669 Si\n0.145663 0.332985 0.181331 Si\n0.145663 0.167015 0.681331 Si\n0.145663 0.832985 0.318669 Si\n0.854337 0.332985 0.181331 Si\n0.854337 0.667015 0.818669 Si\n0.500000 0.534235 0.383409 Si\n0.500000 0.465765 0.616591 Si\n0.500000 0.965765 0.883409 Si\n0.500000 0.034235 0.116591 Si\n0.000000 0.527642 0.380986 Si\n0.000000 0.472358 0.619014 Si\n0.000000 0.972358 0.880986 Si\n0.000000 0.027642 0.119014 Si\n0.500000 0.631926 0.100158 Si\n0.500000 0.368074 0.899842 Si\n0.500000 0.868074 0.600158 Si\n0.500000 0.131926 0.399842 Si\n0.000000 0.625195 0.091530 Si\n0.000000 0.374805 0.908470 Si\n0.000000 0.874805 0.591530 Si\n0.000000 0.125195 0.408470 Si\n",
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"elements": [
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],
"chemical_system": "Re-Si-Zr",
"density": 8.706122474219145,
"density_atomic": 0.0628647250695927,
"volume": 763.5442602646061,
"volume_molar": 9.57952294125736,
"formula_full": "Zr12 Re12 Si24",
"formula_reduced": "ZrReSi2",
"formula_anonymous": "ABC2",
"energy": -411.53789105,
"energy_per_atom": -8.573706063541666,
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"formation_energy": null,
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"updated_at": "2021-11-28T01:37:49.050000Z",
"spacegroup": 55
},
{
"id": "mp-1101891",
"created_at": "2022-09-04T14:47:00.357085Z",
"structure_string": "La4 Sb4 Se4\n1.0\n18.584195 0.000000 0.000000\n0.000000 4.281219 0.000000\n0.000000 4.277162 4.306168\nLa Sb Se\n4 4 4\ndirect\n0.148709 0.475832 0.769067 La\n0.648709 0.524168 0.730933 La\n0.851291 0.524168 0.230933 La\n0.351291 0.475832 0.269067 La\n0.498305 0.974770 0.773875 Sb\n0.998305 0.025230 0.726125 Sb\n0.501695 0.025230 0.226125 Sb\n0.001695 0.974770 0.273875 Sb\n0.314990 0.476369 0.766452 Se\n0.814990 0.523631 0.733548 Se\n0.685010 0.523631 0.233548 Se\n0.185010 0.476369 0.266452 Se\n",
"nsites": 12,
"nelements": 3,
"elements": [
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"Se"
],
"chemical_system": "La-Sb-Se",
"density": 6.584263062343836,
"density_atomic": 0.035025075394968956,
"volume": 342.611682192801,
"volume_molar": 17.19379813487861,
"formula_full": "La4 Sb4 Se4",
"formula_reduced": "LaSbSe",
"formula_anonymous": "ABC",
"energy": -70.95644293000001,
"energy_per_atom": -5.913036910833334,
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"updated_at": "2021-11-28T01:37:49.738000Z",
"spacegroup": 14
}
]
}