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{
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{
"id": "mp-7574",
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{
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"formula_full": "As4 Cl12",
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},
{
"id": "mp-549970",
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"structure_string": "Ba2 Zn1 Re1 O6\n1.0\n0.000000 4.106090 4.106090\n4.106090 0.000000 4.106090\n4.106090 4.106090 0.000000\nBa Zn Re O\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Ba\n0.250000 0.250000 0.250000 Ba\n0.000000 0.000000 0.000000 Zn\n0.500000 0.500000 0.500000 Re\n0.262483 0.262483 0.737517 O\n0.737517 0.262483 0.262483 O\n0.262483 0.737517 0.262483 O\n0.262483 0.737517 0.737517 O\n0.737517 0.262483 0.737517 O\n0.737517 0.737517 0.262483 O\n",
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"density_atomic": 0.07222451122374925,
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"spacegroup": 225
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{
"id": "mp-1204530",
"created_at": "2022-09-04T14:48:26.163086Z",
"structure_string": "Fe1 H12 C4 S4 N10\n1.0\n5.474249 0.090852 0.567489\n0.141356 8.136008 1.588579\n0.042712 -0.024894 8.980019\nFe H C S N\n1 12 4 4 10\ndirect\n0.000000 0.500000 0.000000 Fe\n0.156705 0.805399 0.286187 H\n0.843295 0.194601 0.713813 H\n0.206904 0.785497 0.021191 H\n0.793096 0.214503 0.978809 H\n0.369413 0.634410 0.117692 H\n0.630587 0.365590 0.882308 H\n0.991723 0.765169 0.597350 H\n0.008277 0.234831 0.402650 H\n0.657781 0.629976 0.512237 H\n0.342219 0.370024 0.487763 H\n0.792292 0.903437 0.514969 H\n0.207708 0.096563 0.485031 H\n0.887069 0.640204 0.315521 C\n0.112931 0.359796 0.684479 C\n0.657226 0.807307 0.851848 C\n0.342774 0.192693 0.148152 C\n0.744155 0.490147 0.254406 S\n0.255845 0.509853 0.745594 S\n0.484655 0.960522 0.780772 S\n0.515345 0.039478 0.219228 S\n0.083948 0.717182 0.239355 N\n0.916052 0.282818 0.760645 N\n0.193902 0.678626 0.100830 N\n0.806098 0.321374 0.899170 N\n0.919591 0.812629 0.496775 N\n0.080409 0.187371 0.503225 N\n0.804362 0.687272 0.448317 N\n0.195638 0.312728 0.551683 N\n0.781059 0.692837 0.904547 N\n0.218941 0.307163 0.095453 N\n",
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"formula_full": "Fe1 H12 C4 S4 N10",
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"spacegroup": 2
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{
"id": "mp-1078577",
"created_at": "2022-09-04T14:48:26.019842Z",
"structure_string": "Dy2 Ni2 Ge4\n1.0\n2.058683 -8.219868 0.000000\n2.058683 8.219868 0.000000\n0.000000 0.000000 4.226120\nDy Ni Ge\n2 2 4\ndirect\n0.891017 0.108983 0.250000 Dy\n0.108983 0.891017 0.750000 Dy\n0.679440 0.320560 0.250000 Ni\n0.320560 0.679440 0.750000 Ni\n0.540279 0.459721 0.250000 Ge\n0.459721 0.540279 0.750000 Ge\n0.251030 0.748970 0.250000 Ge\n0.748970 0.251030 0.750000 Ge\n",
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"density": 8.50933082789329,
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"formula_full": "Dy2 Ni2 Ge4",
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"spacegroup": 63
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{
"id": "mp-1189172",
"created_at": "2022-09-04T14:48:26.063435Z",
"structure_string": "Mg4 H4 O4 F4\n1.0\n0.000000 3.127268 0.000000\n0.000000 0.000000 4.725665\n10.218591 0.000000 0.000000\nMg H O F\n4 4 4 4\ndirect\n0.750000 0.988610 0.631832 Mg\n0.750000 0.511390 0.131832 Mg\n0.250000 0.011390 0.368168 Mg\n0.250000 0.488610 0.868168 Mg\n0.750000 0.588522 0.429083 H\n0.750000 0.911478 0.929083 H\n0.250000 0.411478 0.570917 H\n0.250000 0.088522 0.070917 H\n0.750000 0.711410 0.950369 O\n0.750000 0.788590 0.450369 O\n0.250000 0.288590 0.049631 O\n0.250000 0.211410 0.549631 O\n0.250000 0.748284 0.707058 F\n0.250000 0.751716 0.207058 F\n0.750000 0.251716 0.292942 F\n0.750000 0.248284 0.792942 F\n",
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{
"id": "mp-1199975",
"created_at": "2022-09-04T14:48:26.027310Z",
"structure_string": "Cs12 Fe4 Mo16 O60\n1.0\n10.322670 0.000000 0.000000\n0.000000 11.770343 0.000000\n0.000000 11.521151 15.106765\nCs Fe Mo O\n12 4 16 60\ndirect\n0.820205 0.317592 0.939975 Cs\n0.679795 0.317592 0.439975 Cs\n0.179795 0.682408 0.060025 Cs\n0.320205 0.682408 0.560025 Cs\n0.877032 0.805303 0.185629 Cs\n0.622968 0.805303 0.685629 Cs\n0.122968 0.194697 0.814371 Cs\n0.377032 0.194697 0.314371 Cs\n0.387504 0.695261 0.317774 Cs\n0.112496 0.695261 0.817774 Cs\n0.612496 0.304739 0.682226 Cs\n0.887504 0.304739 0.182226 Cs\n0.000000 0.500000 0.500000 Fe\n0.500000 0.500000 0.000000 Fe\n0.000000 0.000000 0.500000 Fe\n0.500000 0.000000 0.000000 Fe\n0.728988 0.663902 0.443051 Mo\n0.771012 0.663902 0.943051 Mo\n0.271012 0.336098 0.556949 Mo\n0.228988 0.336098 0.056949 Mo\n0.704632 0.976505 0.431587 Mo\n0.795368 0.976505 0.931587 Mo\n0.295368 0.023495 0.568413 Mo\n0.204632 0.023495 0.068413 Mo\n0.064976 0.380480 0.376644 Mo\n0.435024 0.380480 0.876644 Mo\n0.935024 0.619520 0.623356 Mo\n0.564976 0.619520 0.123356 Mo\n0.020560 0.898718 0.359106 Mo\n0.479440 0.898718 0.859106 Mo\n0.979440 0.101282 0.640894 Mo\n0.520560 0.101282 0.140894 Mo\n0.573092 0.629983 0.487646 O\n0.926908 0.629983 0.987646 O\n0.426908 0.370017 0.512354 O\n0.073092 0.370017 0.012354 O\n0.702622 0.687091 0.343946 O\n0.797378 0.687091 0.843946 O\n0.297378 0.312909 0.656054 O\n0.202622 0.312909 0.156054 O\n0.806442 0.484119 0.514166 O\n0.693558 0.484119 0.014166 O\n0.193558 0.515881 0.485834 O\n0.306442 0.515881 0.985834 O\n0.754543 0.870248 0.391743 O\n0.745457 0.870248 0.891743 O\n0.245457 0.129752 0.608257 O\n0.254543 0.129752 0.108257 O\n0.953258 0.710079 0.426075 O\n0.546742 0.710079 0.926075 O\n0.046742 0.289921 0.573925 O\n0.453258 0.289921 0.073925 O\n0.775822 0.653272 0.577589 O\n0.724178 0.653272 0.077589 O\n0.224178 0.346728 0.422411 O\n0.275822 0.346728 0.922411 O\n0.553027 0.910760 0.480713 O\n0.946973 0.910760 0.980713 O\n0.446973 0.089240 0.519287 O\n0.053027 0.089240 0.019287 O\n0.682781 0.157302 0.339995 O\n0.817219 0.157302 0.839995 O\n0.317219 0.842698 0.660005 O\n0.182781 0.842698 0.160005 O\n0.804443 0.970031 0.513941 O\n0.695557 0.970031 0.013941 O\n0.195557 0.029969 0.486059 O\n0.304443 0.029969 0.986059 O\n0.073820 0.460873 0.262643 O\n0.426180 0.460873 0.762643 O\n0.926180 0.539127 0.737357 O\n0.573820 0.539127 0.237357 O\n0.973511 0.213728 0.432541 O\n0.526489 0.213728 0.932541 O\n0.026489 0.786272 0.567459 O\n0.473511 0.786272 0.067459 O\n0.981930 0.501306 0.391446 O\n0.518070 0.501306 0.891446 O\n0.018070 0.498694 0.608554 O\n0.481930 0.498694 0.108554 O\n0.189329 0.878794 0.368970 O\n0.310671 0.878794 0.868970 O\n0.810671 0.121206 0.631030 O\n0.689329 0.121206 0.131030 O\n0.979157 0.988953 0.247956 O\n0.520843 0.988953 0.747956 O\n0.020843 0.011047 0.752044 O\n0.479157 0.011047 0.252044 O\n0.975447 0.016515 0.388883 O\n0.524553 0.016515 0.888883 O\n0.024553 0.983485 0.611117 O\n0.475447 0.983485 0.111117 O\n",
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"formula_full": "Cs12 Fe4 Mo16 O60",
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{
"id": "mp-1079601",
"created_at": "2022-09-04T14:48:25.994813Z",
"structure_string": "Th3 Ga3 Ni3\n1.0\n3.520453 -6.097604 0.000000\n3.520453 6.097604 0.000000\n0.000000 0.000000 4.033016\nTh Ga Ni\n3 3 3\ndirect\n0.000000 0.418017 0.500000 Th\n0.581983 0.581983 0.500000 Th\n0.418017 0.000000 0.500000 Th\n0.000000 0.763342 0.000000 Ga\n0.236658 0.236658 0.000000 Ga\n0.763342 0.000000 0.000000 Ga\n0.333333 0.666667 0.000000 Ni\n0.666667 0.333333 0.000000 Ni\n0.000000 0.000000 0.500000 Ni\n",
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{
"id": "mp-1203130",
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{
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"structure_string": "La10 Al4 Ru6\n1.0\n-4.987329 4.987329 4.987329\n4.987329 -4.987329 4.987329\n4.987329 4.987329 -4.987329\nLa Al Ru\n10 4 6\ndirect\n0.250000 0.689902 0.439903 La\n0.750000 0.810098 0.060098 La\n0.439903 0.250000 0.689902 La\n0.689902 0.439903 0.250000 La\n0.060098 0.750000 0.810098 La\n0.810098 0.060098 0.750000 La\n0.211144 0.211144 0.211144 La\n0.500001 0.000000 0.288856 La\n0.288856 0.500001 0.000000 La\n0.000000 0.288856 0.500001 La\n0.500001 0.000000 0.913328 Al\n0.586672 0.586672 0.586672 Al\n0.913328 0.500001 0.000000 Al\n0.000000 0.913328 0.500001 Al\n0.250001 0.117210 0.867210 Ru\n0.750000 0.382789 0.632789 Ru\n0.867210 0.250001 0.117210 Ru\n0.117210 0.867210 0.250001 Ru\n0.632789 0.750000 0.382789 Ru\n0.382789 0.632789 0.750000 Ru\n",
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{
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"structure_string": "Mn12 C4\n1.0\n4.939463 0.000000 0.000000\n0.000000 6.704204 0.000000\n0.000000 0.000000 4.436684\nMn C\n12 4\ndirect\n0.685429 0.065845 0.342108 Mn\n0.185429 0.434155 0.157892 Mn\n0.314571 0.565845 0.657892 Mn\n0.814571 0.934155 0.842108 Mn\n0.314571 0.934155 0.657892 Mn\n0.814571 0.565845 0.842108 Mn\n0.685429 0.434155 0.342108 Mn\n0.185429 0.065845 0.157892 Mn\n0.531403 0.250000 0.839561 Mn\n0.031403 0.250000 0.660439 Mn\n0.468597 0.750000 0.160439 Mn\n0.968597 0.750000 0.339561 Mn\n0.878413 0.250000 0.065613 C\n0.378413 0.250000 0.434387 C\n0.121587 0.750000 0.934387 C\n0.621587 0.750000 0.565613 C\n",
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},
{
"id": "mp-541913",
"created_at": "2022-09-04T14:48:26.118741Z",
"structure_string": "Fe1 Hg1 C4 S4 N4\n1.0\n-5.643453 5.643453 2.399923\n5.643453 -5.643453 2.399923\n5.643453 5.643453 -2.399923\nFe Hg C S N\n1 1 4 4 4\ndirect\n0.750000 0.250000 0.500000 Fe\n0.000000 0.000000 0.000000 Hg\n0.176685 0.973042 0.354689 C\n0.026958 0.381647 0.203643 C\n0.178004 0.823315 0.796357 C\n0.618353 0.821996 0.645311 C\n0.882010 0.835198 0.280203 S\n0.164802 0.445005 0.046812 S\n0.398193 0.117990 0.953188 S\n0.554995 0.601807 0.719797 S\n0.388841 0.071950 0.412350 N\n0.928050 0.340399 0.316890 N\n0.023509 0.611159 0.683110 N\n0.659601 0.976491 0.587650 N\n",
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"formula_full": "Fe1 Hg1 C4 S4 N4",
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]
}