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{
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{
"id": "mp-1025082",
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{
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"structure_string": "Sm4 Ga4 Co10\n1.0\n-2.624262 -4.545355 0.000000\n-5.248524 0.000000 0.000000\n-2.624262 -1.515118 -11.649754\nSm Ga Co\n4 4 10\ndirect\n0.950639 0.950639 0.148084 Sm\n0.049361 0.049361 0.851916 Sm\n0.852666 0.852666 0.442003 Sm\n0.147334 0.147334 0.557997 Sm\n0.721969 0.721969 0.834092 Ga\n0.278031 0.278031 0.165908 Ga\n0.611812 0.611812 0.164565 Ga\n0.388188 0.388188 0.835435 Ga\n0.500000 0.500000 0.500000 Co\n0.000000 0.500000 0.000000 Co\n0.500000 0.000000 0.000000 Co\n0.500000 0.500000 0.000000 Co\n0.390261 0.390261 0.332439 Co\n0.887039 0.390261 0.332439 Co\n0.390261 0.887039 0.332439 Co\n0.609739 0.609739 0.667561 Co\n0.112961 0.609739 0.667561 Co\n0.609739 0.112961 0.667561 Co\n",
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},
{
"id": "mp-1234659",
"created_at": "2022-09-04T14:39:24.358160Z",
"structure_string": "Ba6 Mg1 Nb2 Ir1 Cl2 O12\n1.0\n5.995105 0.005124 -0.429826\n-2.993016 5.201432 0.429956\n-0.955763 0.548800 15.999914\nBa Mg Nb Ir Cl O\n6 1 2 1 2 12\ndirect\n0.283426 0.717138 0.376049 Ba\n0.384565 0.618087 0.770525 Ba\n0.683841 0.316634 0.639196 Ba\n0.728309 0.270779 0.895147 Ba\n0.402765 0.597632 0.014395 Ba\n0.584651 0.415662 0.237616 Ba\n0.191223 0.809046 0.176759 Mg\n0.056714 0.944868 0.812744 Nb\n0.904014 0.095955 0.177221 Nb\n0.037118 0.962981 0.012572 Ir\n0.668222 0.332471 0.432073 Cl\n0.321105 0.679989 0.573459 Cl\n0.225056 0.212862 0.912859 O\n0.349871 0.157658 0.747899 O\n0.088310 0.429249 0.229111 O\n0.847778 0.648858 0.748740 O\n0.863414 0.128638 0.762795 O\n0.834653 0.749951 0.117060 O\n0.082621 0.918314 0.272479 O\n0.249628 0.165897 0.117038 O\n0.791293 0.207149 0.076172 O\n0.789252 0.771958 0.913358 O\n0.570332 0.910187 0.229096 O\n0.238922 0.771369 0.880636 O\n",
"nsites": 24,
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"elements": [
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],
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"density": 4.982352199544469,
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"formula_full": "Ba6 Mg1 Nb2 Ir1 Cl2 O12",
"formula_reduced": "Ba6MgNb2Ir(ClO6)2",
"formula_anonymous": "ABC2D2E6F12",
"energy": -172.86798776,
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"spacegroup": 8
},
{
"id": "mp-542172",
"created_at": "2022-09-04T14:39:24.359316Z",
"structure_string": "Yb4 Mg4 Ge4\n1.0\n4.433475 0.000000 0.000000\n0.000000 7.477823 0.000000\n0.000000 0.000000 8.330725\nYb Mg Ge\n4 4 4\ndirect\n0.750000 0.979485 0.680082 Yb\n0.250000 0.020515 0.319918 Yb\n0.750000 0.479485 0.819918 Yb\n0.250000 0.520515 0.180082 Yb\n0.750000 0.856231 0.062861 Mg\n0.250000 0.143769 0.937139 Mg\n0.750000 0.356231 0.437139 Mg\n0.250000 0.643769 0.562861 Mg\n0.750000 0.733116 0.384118 Ge\n0.250000 0.266884 0.615882 Ge\n0.750000 0.233116 0.115882 Ge\n0.250000 0.766884 0.884118 Ge\n",
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"density": 6.493016122624912,
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"volume": 276.1863709740858,
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"formula_full": "Yb4 Mg4 Ge4",
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"spacegroup": 62
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{
"id": "mp-1039838",
"created_at": "2022-09-04T14:39:24.362758Z",
"structure_string": "Na1 Mg30 B1 O31\n1.0\n8.500884 0.000000 0.000000\n0.000000 8.500884 0.000000\n0.000000 0.000000 8.552772\nNa Mg B O\n1 30 1 31\ndirect\n0.000000 0.000000 0.004932 Na\n0.000000 0.500000 0.000913 Mg\n0.500000 0.000000 0.000913 Mg\n0.000000 0.000000 0.496313 Mg\n0.000000 0.500000 0.499771 Mg\n0.500000 0.000000 0.499771 Mg\n0.500000 0.500000 0.500080 Mg\n0.251480 0.251480 0.999869 Mg\n0.251480 0.748520 0.999869 Mg\n0.748520 0.251480 0.999869 Mg\n0.748520 0.748520 0.999869 Mg\n0.249393 0.249393 0.500518 Mg\n0.249393 0.750607 0.500518 Mg\n0.750607 0.249393 0.500518 Mg\n0.750607 0.750607 0.500518 Mg\n0.000000 0.252936 0.249157 Mg\n0.000000 0.747064 0.249157 Mg\n0.500000 0.259698 0.248649 Mg\n0.500000 0.740302 0.248649 Mg\n0.000000 0.246594 0.751597 Mg\n0.000000 0.753406 0.751597 Mg\n0.500000 0.244558 0.750420 Mg\n0.500000 0.755442 0.750420 Mg\n0.252936 0.000000 0.249157 Mg\n0.259698 0.500000 0.248649 Mg\n0.747064 0.000000 0.249157 Mg\n0.740302 0.500000 0.248649 Mg\n0.246594 0.000000 0.751597 Mg\n0.244558 0.500000 0.750420 Mg\n0.753406 0.000000 0.751597 Mg\n0.755442 0.500000 0.750420 Mg\n0.500000 0.500000 0.951214 B\n0.000000 0.500000 0.247878 O\n0.500000 0.000000 0.247878 O\n0.500000 0.500000 0.269314 O\n0.000000 0.000000 0.737411 O\n0.000000 0.500000 0.753460 O\n0.500000 0.000000 0.753460 O\n0.500000 0.500000 0.779592 O\n0.252655 0.252655 0.248993 O\n0.252655 0.747345 0.248993 O\n0.747345 0.252655 0.248993 O\n0.747345 0.747345 0.248993 O\n0.250430 0.250430 0.751027 O\n0.250430 0.749570 0.751027 O\n0.749570 0.250430 0.751027 O\n0.749570 0.749570 0.751027 O\n0.000000 0.267384 0.000058 O\n0.000000 0.732616 0.000058 O\n0.500000 0.287178 0.994703 O\n0.500000 0.712822 0.994703 O\n0.000000 0.254014 0.500361 O\n0.000000 0.745986 0.500361 O\n0.500000 0.251938 0.506423 O\n0.500000 0.748062 0.506423 O\n0.267384 0.000000 0.000058 O\n0.287178 0.500000 0.994703 O\n0.732616 0.000000 0.000058 O\n0.712822 0.500000 0.994703 O\n0.254014 0.000000 0.500361 O\n0.251938 0.500000 0.506423 O\n0.745986 0.000000 0.500361 O\n0.748062 0.500000 0.506423 O\n",
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"formula_full": "Na1 Mg30 B1 O31",
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"spacegroup": 99
},
{
"id": "mp-1275528",
"created_at": "2022-09-04T14:39:24.363807Z",
"structure_string": "V4 Zn8 Sb4 O24\n1.0\n5.243003 5.273774 -0.000002\n-5.337290 5.348402 0.000093\n-0.000069 0.000066 7.761909\nV Zn Sb O\n4 8 4 24\ndirect\n0.749984 0.249990 0.500029 V\n0.249993 0.749999 0.000003 V\n0.250031 0.750000 0.499980 V\n0.750008 0.250001 0.000044 V\n0.532651 0.018480 0.750149 Zn\n0.032610 0.518539 0.749835 Zn\n0.467390 0.981469 0.250155 Zn\n0.967347 0.481526 0.249855 Zn\n0.021344 0.992233 0.749857 Zn\n0.521316 0.492285 0.750115 Zn\n0.978685 0.007711 0.249884 Zn\n0.478658 0.507762 0.250137 Zn\n0.249997 0.250002 0.499997 Sb\n0.750005 0.749999 0.499997 Sb\n0.249999 0.250001 0.999997 Sb\n0.749998 0.750001 0.999997 Sb\n0.725791 0.855601 0.250133 O\n0.225826 0.355587 0.249842 O\n0.274173 0.144416 0.750152 O\n0.774202 0.644401 0.749861 O\n0.655905 0.263922 0.750015 O\n0.155969 0.763941 0.749989 O\n0.344035 0.736058 0.250005 O\n0.844096 0.236076 0.250001 O\n0.498657 0.175225 0.433504 O\n0.998905 0.675544 0.433620 O\n0.501359 0.824781 0.933512 O\n0.001045 0.324439 0.933610 O\n0.498951 0.175558 0.066392 O\n0.998635 0.675217 0.066487 O\n0.501106 0.824462 0.566372 O\n0.001336 0.324775 0.566490 O\n0.174279 0.009131 0.067693 O\n0.674052 0.509343 0.067917 O\n0.825737 0.990864 0.567708 O\n0.325936 0.490651 0.567885 O\n0.174068 0.009349 0.432106 O\n0.674258 0.509134 0.432288 O\n0.825944 0.990658 0.932083 O\n0.325719 0.490869 0.932305 O\n",
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"spacegroup": 11
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{
"id": "mp-18222",
"created_at": "2022-09-04T14:39:24.365203Z",
"structure_string": "Lu4 Ge6 Rh7\n1.0\n-4.162102 4.162102 4.162102\n4.162102 -4.162102 4.162102\n4.162102 4.162102 -4.162102\nLu Ge Rh\n4 6 7\ndirect\n0.500000 0.500000 0.500000 Lu\n0.000000 0.500000 0.000000 Lu\n0.500000 0.000000 0.000000 Lu\n0.000000 0.000000 0.500000 Lu\n0.682127 0.000000 0.682127 Ge\n0.682127 0.682127 0.000000 Ge\n0.317873 0.317873 0.000000 Ge\n0.000000 0.682127 0.682127 Ge\n0.000000 0.317873 0.317873 Ge\n0.317873 0.000000 0.317873 Ge\n0.750000 0.500000 0.250000 Rh\n0.500000 0.250000 0.750000 Rh\n0.750000 0.250000 0.500000 Rh\n0.250000 0.750000 0.500000 Rh\n0.250000 0.500000 0.750000 Rh\n0.500000 0.750000 0.250000 Rh\n0.000000 0.000000 0.000000 Rh\n",
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"formula_full": "Lu4 Ge6 Rh7",
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{
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"created_at": "2022-09-04T14:39:24.352307Z",
"structure_string": "Sr2 Th2 Br12\n1.0\n4.285460 0.000000 0.000000\n0.000000 9.378591 0.000000\n0.000000 0.000000 13.470645\nSr Th Br\n2 2 12\ndirect\n0.500000 0.250000 0.268985 Sr\n0.500000 0.750000 0.731015 Sr\n0.000000 0.250000 0.751571 Th\n0.000000 0.750000 0.248429 Th\n0.500000 0.076636 0.647488 Br\n0.500000 0.923364 0.352512 Br\n0.500000 0.576636 0.352512 Br\n0.500000 0.423364 0.647488 Br\n0.500000 0.250000 0.901853 Br\n0.500000 0.750000 0.098147 Br\n0.000000 0.250000 0.424450 Br\n0.000000 0.750000 0.575550 Br\n0.000000 0.045781 0.156643 Br\n0.000000 0.954219 0.843357 Br\n0.000000 0.545781 0.843357 Br\n0.000000 0.454219 0.156643 Br\n",
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{
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"structure_string": "Ce4 W6 O24\n1.0\n5.917557 3.995373 0.000000\n-5.917557 3.995373 0.000000\n0.000000 3.972024 11.048309\nCe W O\n4 6 24\ndirect\n0.287900 0.042551 0.405127 Ce\n0.957449 0.712100 0.094873 Ce\n0.712100 0.957449 0.594873 Ce\n0.042551 0.287900 0.905127 Ce\n0.134358 0.865642 0.750000 W\n0.865642 0.134358 0.250000 W\n0.459621 0.252745 0.046477 W\n0.747255 0.540379 0.453523 W\n0.540379 0.747255 0.953523 W\n0.252745 0.459621 0.546477 W\n0.528125 0.603629 0.570964 O\n0.396371 0.471875 0.929036 O\n0.471875 0.396371 0.429036 O\n0.603629 0.528125 0.070964 O\n0.659719 0.231175 0.940361 O\n0.768825 0.340281 0.559639 O\n0.340281 0.768825 0.059639 O\n0.231175 0.659719 0.440361 O\n0.110768 0.454564 0.695605 O\n0.545436 0.889232 0.804395 O\n0.662277 0.081921 0.390609 O\n0.918079 0.337723 0.109391 O\n0.337723 0.918079 0.609391 O\n0.081921 0.662277 0.890609 O\n0.116217 0.206903 0.281126 O\n0.793097 0.883783 0.218874 O\n0.883783 0.793097 0.718874 O\n0.206903 0.116217 0.781126 O\n0.915644 0.811465 0.460370 O\n0.188535 0.084356 0.039630 O\n0.084356 0.188535 0.539630 O\n0.811465 0.915644 0.960370 O\n0.454564 0.110768 0.195605 O\n0.889232 0.545436 0.304395 O\n",
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{
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{
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"formula_full": "Li24 Y8 N16",
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},
{
"id": "mp-1232167",
"created_at": "2022-09-04T14:39:24.490017Z",
"structure_string": "Mg8 Sc16 Se32\n1.0\n7.568675 0.000000 0.000000\n0.000000 12.737840 0.000000\n0.000000 0.000000 13.082480\nMg Sc Se\n8 16 32\ndirect\n0.379810 0.109343 0.686945 Mg\n0.620190 0.890657 0.186945 Mg\n0.379810 0.390657 0.186945 Mg\n0.620190 0.609343 0.686945 Mg\n0.878332 0.125677 0.322985 Mg\n0.121668 0.874323 0.822985 Mg\n0.878332 0.374323 0.822985 Mg\n0.121668 0.625677 0.322985 Mg\n0.880866 0.107138 0.686967 Sc\n0.119134 0.892862 0.186967 Sc\n0.880866 0.392862 0.186967 Sc\n0.119134 0.607138 0.686967 Sc\n0.380013 0.128451 0.326564 Sc\n0.619987 0.871549 0.826564 Sc\n0.380013 0.371549 0.826564 Sc\n0.619987 0.628451 0.326564 Sc\n0.628392 0.132859 0.987372 Sc\n0.371608 0.867141 0.487372 Sc\n0.628392 0.367141 0.487372 Sc\n0.371608 0.632859 0.987372 Sc\n0.129243 0.131946 0.989635 Sc\n0.870757 0.868054 0.489635 Sc\n0.129243 0.368054 0.489635 Sc\n0.870757 0.631946 0.989635 Sc\n0.871437 0.016374 0.875181 Se\n0.128563 0.983626 0.375181 Se\n0.871437 0.483626 0.375181 Se\n0.128563 0.516374 0.875181 Se\n0.369467 0.039123 0.131980 Se\n0.630533 0.960877 0.631980 Se\n0.369467 0.460877 0.631980 Se\n0.630533 0.539123 0.131980 Se\n0.379179 0.018266 0.873047 Se\n0.620821 0.981734 0.373047 Se\n0.379179 0.481734 0.373047 Se\n0.620821 0.518266 0.873047 Se\n0.877258 0.038179 0.132090 Se\n0.122742 0.961821 0.632090 Se\n0.877258 0.461821 0.632090 Se\n0.122742 0.538179 0.132090 Se\n0.879653 0.215760 0.511037 Se\n0.120347 0.784240 0.011037 Se\n0.879653 0.284240 0.011037 Se\n0.120347 0.715760 0.511037 Se\n0.378786 0.216394 0.512628 Se\n0.621214 0.783606 0.012628 Se\n0.378786 0.283606 0.012628 Se\n0.621214 0.716394 0.512628 Se\n0.128258 0.229131 0.781128 Se\n0.871742 0.770869 0.281128 Se\n0.128258 0.270869 0.281128 Se\n0.871742 0.729131 0.781128 Se\n0.630533 0.231007 0.779441 Se\n0.369467 0.768993 0.279441 Se\n0.630533 0.268993 0.279441 Se\n0.369467 0.731007 0.779441 Se\n",
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}
]
}