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{
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{
"id": "mp-28495",
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"structure_string": "Zr6 Br12\n1.0\n5.138428 -6.923935 0.000000\n5.138428 6.923935 0.000000\n-4.191444 0.000000 7.534993\nZr Br\n6 12\ndirect\n0.903435 0.968718 0.714390 Zr\n0.714390 0.903435 0.968718 Zr\n0.968718 0.714390 0.903435 Zr\n0.096565 0.031282 0.285610 Zr\n0.285610 0.096565 0.031282 Zr\n0.031282 0.285610 0.096565 Zr\n0.856793 0.631164 0.554929 Br\n0.554929 0.856793 0.631164 Br\n0.631164 0.554929 0.856793 Br\n0.143207 0.368836 0.445071 Br\n0.445071 0.143207 0.368836 Br\n0.368836 0.445071 0.143207 Br\n0.923154 0.310775 0.776551 Br\n0.310775 0.776551 0.923154 Br\n0.776551 0.923154 0.310775 Br\n0.076846 0.689225 0.223449 Br\n0.689225 0.223449 0.076846 Br\n0.223449 0.076846 0.689225 Br\n",
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{
"id": "mp-1188037",
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"spacegroup": 194
},
{
"id": "mp-28345",
"created_at": "2022-09-04T14:43:57.804082Z",
"structure_string": "Zr6 C1 I12\n1.0\n5.573596 -7.501001 0.000000\n5.573596 7.501001 0.000000\n-4.521325 0.000000 8.178485\nZr C I\n6 1 12\ndirect\n0.915285 0.975410 0.737507 Zr\n0.737507 0.915285 0.975410 Zr\n0.975410 0.737507 0.915285 Zr\n0.084715 0.024590 0.262493 Zr\n0.262493 0.084715 0.024590 Zr\n0.024590 0.262493 0.084715 Zr\n0.000000 0.000000 0.000000 C\n0.435495 0.139359 0.362001 I\n0.139359 0.362002 0.435495 I\n0.637999 0.564505 0.860641 I\n0.564505 0.860641 0.637999 I\n0.860641 0.637999 0.564505 I\n0.362001 0.435495 0.139359 I\n0.776375 0.921985 0.303791 I\n0.303791 0.776375 0.921985 I\n0.921985 0.303791 0.776375 I\n0.223625 0.078015 0.696209 I\n0.696209 0.223625 0.078015 I\n0.078015 0.696209 0.223625 I\n",
"nsites": 19,
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"elements": [
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"spacegroup": 148
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{
"id": "mp-1352297",
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"structure_string": "Zr6 C1 I14 O10\n1.0\n10.542962 0.000000 0.000000\n-1.066122 10.664189 0.000000\n-1.035020 -5.341153 9.838838\nZr C I O\n6 1 14 10\ndirect\n0.160443 0.755995 0.281797 Zr\n0.839557 0.244005 0.718203 Zr\n0.154032 0.920457 0.815016 Zr\n0.845968 0.079543 0.184984 Zr\n0.230119 0.233609 0.997445 Zr\n0.769881 0.766391 0.002555 Zr\n0.000000 0.000000 0.000000 C\n0.347291 0.989942 0.251120 I\n0.652709 0.010058 0.748880 I\n0.931358 0.723342 0.838959 I\n0.068642 0.276658 0.161041 I\n0.276333 0.710108 0.088131 I\n0.723667 0.289892 0.911869 I\n0.337768 0.137799 0.834676 I\n0.662232 0.862201 0.165324 I\n0.939808 0.576572 0.252290 I\n0.060192 0.423428 0.747710 I\n0.007105 0.852199 0.414848 I\n0.992895 0.147801 0.585152 I\n0.467131 0.649352 0.692408 I\n0.532869 0.350648 0.307592 I\n0.247203 0.622288 0.433366 O\n0.752797 0.377712 0.566634 O\n0.351251 0.363359 0.991195 O\n0.648749 0.636641 0.008805 O\n0.237612 0.872224 0.721380 O\n0.762388 0.127776 0.278620 O\n0.683445 0.782715 0.519250 O\n0.316555 0.217285 0.480750 O\n0.603978 0.680665 0.549518 O\n0.396022 0.319335 0.450482 O\n",
"nsites": 31,
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"formula_full": "Zr6 C1 I14 O10",
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"updated_at": "2021-11-28T01:35:13.497000Z",
"spacegroup": 2
},
{
"id": "mp-1199921",
"created_at": "2022-09-04T14:39:46.133787Z",
"structure_string": "Zr6 C1 I14 O10\n1.0\n10.486466 0.157878 -1.078492\n-1.727965 9.311967 -5.016270\n0.114412 0.078931 11.242002\nZr C I O\n6 1 14 10\ndirect\n0.160443 0.037791 0.281797 Zr\n0.839557 0.962209 0.718203 Zr\n0.154032 0.735473 0.815016 Zr\n0.845968 0.264527 0.184984 Zr\n0.230119 0.231055 0.997445 Zr\n0.769881 0.768945 0.002555 Zr\n0.000000 0.000000 0.000000 C\n0.347291 0.241062 0.251120 I\n0.652709 0.758938 0.748880 I\n0.931358 0.562300 0.838959 I\n0.068642 0.437700 0.161041 I\n0.276333 0.798239 0.088131 I\n0.723667 0.201761 0.911869 I\n0.337768 0.972475 0.834676 I\n0.662232 0.027525 0.165324 I\n0.939808 0.828863 0.252290 I\n0.060192 0.171137 0.747710 I\n0.007105 0.267046 0.414848 I\n0.992895 0.732954 0.585152 I\n0.467131 0.341760 0.692408 I\n0.532869 0.658240 0.307592 I\n0.247203 0.055654 0.433366 O\n0.752797 0.944346 0.566634 O\n0.351251 0.354554 0.991195 O\n0.648749 0.645446 0.008805 O\n0.237612 0.593604 0.721380 O\n0.762388 0.406396 0.278620 O\n0.683445 0.301965 0.519250 O\n0.316555 0.698035 0.480750 O\n0.603978 0.230183 0.549518 O\n0.396022 0.769817 0.450482 O\n",
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"formula_full": "Zr6 C1 I14 O10",
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"spacegroup": 2
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{
"id": "mp-1188023",
"created_at": "2022-09-04T14:41:04.543076Z",
"structure_string": "Zr6 C2\n1.0\n2.949629 -5.108907 0.000000\n2.949629 5.108907 0.000000\n0.000000 0.000000 4.639697\nZr C\n6 2\ndirect\n0.175424 0.350849 0.250000 Zr\n0.649151 0.824576 0.250000 Zr\n0.175424 0.824576 0.250000 Zr\n0.824576 0.649151 0.750000 Zr\n0.350849 0.175424 0.750000 Zr\n0.824576 0.175424 0.750000 Zr\n0.333333 0.666667 0.750000 C\n0.666667 0.333333 0.250000 C\n",
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{
"id": "mp-555315",
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"structure_string": "Zr6 Cd6 Ag2 F40\n1.0\n5.378519 -9.315867 0.000000\n5.378519 9.315867 0.000000\n0.000000 0.000000 8.520951\nZr Cd Ag F\n6 6 2 40\ndirect\n0.584627 0.722462 0.250000 Zr\n0.862165 0.584627 0.750000 Zr\n0.415373 0.277538 0.750000 Zr\n0.137835 0.415373 0.250000 Zr\n0.277538 0.862165 0.250000 Zr\n0.722462 0.137835 0.750000 Zr\n0.162678 0.433915 0.750000 Cd\n0.566085 0.728763 0.750000 Cd\n0.837322 0.566085 0.250000 Cd\n0.728763 0.162678 0.250000 Cd\n0.271237 0.837322 0.750000 Cd\n0.433915 0.271237 0.250000 Cd\n0.000000 0.000000 0.250000 Ag\n0.000000 0.000000 0.750000 Ag\n0.366530 0.550135 0.250000 F\n0.720189 0.145417 0.987761 F\n0.765000 0.965007 0.750000 F\n0.775364 0.719434 0.750000 F\n0.000000 0.000000 0.000000 F\n0.200006 0.235000 0.750000 F\n0.034993 0.799994 0.750000 F\n0.055930 0.775364 0.250000 F\n0.279811 0.854583 0.487761 F\n0.145417 0.425228 0.487761 F\n0.633470 0.449865 0.750000 F\n0.940698 0.413138 0.250000 F\n0.799994 0.765000 0.250000 F\n0.854583 0.574772 0.987761 F\n0.574772 0.720189 0.012239 F\n0.235000 0.034993 0.250000 F\n0.719434 0.944070 0.250000 F\n0.816395 0.366530 0.750000 F\n0.224636 0.280566 0.250000 F\n0.472440 0.059302 0.250000 F\n0.279811 0.854583 0.012239 F\n0.527560 0.940698 0.750000 F\n0.425228 0.279811 0.987761 F\n0.413138 0.472440 0.750000 F\n0.145417 0.425228 0.012239 F\n0.720189 0.145417 0.512239 F\n0.280566 0.055930 0.750000 F\n0.854583 0.574772 0.512239 F\n0.059302 0.586862 0.750000 F\n0.449865 0.816395 0.250000 F\n0.000000 0.000000 0.500000 F\n0.586862 0.527560 0.250000 F\n0.550135 0.183605 0.750000 F\n0.944070 0.224636 0.750000 F\n0.425228 0.279811 0.512239 F\n0.666667 0.333333 0.250000 F\n0.965007 0.200006 0.250000 F\n0.574772 0.720189 0.487761 F\n0.183605 0.633470 0.250000 F\n0.333333 0.666667 0.750000 F\n",
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},
{
"id": "mp-571537",
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"structure_string": "Zr6 Cl12\n1.0\n4.853264 -6.606945 0.000000\n4.853264 6.606945 0.000000\n-4.141039 0.000000 7.075146\nZr Cl\n6 12\ndirect\n0.700904 0.968054 0.897620 Zr\n0.102380 0.299096 0.031946 Zr\n0.897620 0.700904 0.968054 Zr\n0.968054 0.897620 0.700904 Zr\n0.031946 0.102380 0.299096 Zr\n0.299096 0.031946 0.102380 Zr\n0.852103 0.550210 0.629086 Cl\n0.921554 0.777670 0.312612 Cl\n0.078446 0.222330 0.687388 Cl\n0.687388 0.078446 0.222330 Cl\n0.312612 0.921554 0.777670 Cl\n0.222330 0.687388 0.078446 Cl\n0.629086 0.852103 0.550210 Cl\n0.147897 0.449790 0.370914 Cl\n0.449790 0.370914 0.147897 Cl\n0.550210 0.629086 0.852103 Cl\n0.370914 0.147897 0.449790 Cl\n0.777670 0.312612 0.921554 Cl\n",
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{
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"structure_string": "Zr6 Cl18\n1.0\n6.734736 11.723708 0.000000\n-6.734736 11.723708 0.000000\n0.000000 1.969327 6.621989\nZr Cl\n6 18\ndirect\n0.914148 0.914148 0.500008 Zr\n0.085852 0.085852 0.499992 Zr\n0.914409 0.671102 0.500963 Zr\n0.328898 0.085591 0.499037 Zr\n0.085591 0.328898 0.499037 Zr\n0.671102 0.914409 0.500963 Zr\n0.979395 0.979395 0.745869 Cl\n0.020605 0.020605 0.254131 Cl\n0.988409 0.725479 0.743036 Cl\n0.274521 0.011591 0.256964 Cl\n0.011591 0.274521 0.256964 Cl\n0.725479 0.988409 0.743036 Cl\n0.028185 0.766636 0.255755 Cl\n0.233364 0.971815 0.744245 Cl\n0.971815 0.233364 0.744245 Cl\n0.766636 0.028185 0.255755 Cl\n0.726477 0.726477 0.747820 Cl\n0.273523 0.273523 0.252180 Cl\n0.766395 0.766395 0.258382 Cl\n0.233605 0.233605 0.741618 Cl\n0.021711 0.520986 0.252308 Cl\n0.479014 0.978289 0.747692 Cl\n0.978289 0.479014 0.747692 Cl\n0.520986 0.021711 0.252308 Cl\n",
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},
{
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"structure_string": "Zr6 Cl2\n1.0\n3.053650 -5.289077 0.000000\n3.053650 5.289077 0.000000\n0.000000 0.000000 5.389189\nZr Cl\n6 2\ndirect\n0.162195 0.324390 0.250000 Zr\n0.675610 0.837805 0.250000 Zr\n0.162195 0.837805 0.250000 Zr\n0.837805 0.675610 0.750000 Zr\n0.324390 0.162195 0.750000 Zr\n0.837805 0.162195 0.750000 Zr\n0.333333 0.666667 0.750000 Cl\n0.666667 0.333333 0.250000 Cl\n",
"nsites": 8,
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"elements": [
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"chemical_system": "Cl-Zr",
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"formula_full": "Zr6 Cl2",
"formula_reduced": "Zr3Cl",
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"updated_at": "2021-11-28T01:36:52.225000Z",
"spacegroup": 194
},
{
"id": "mp-672654",
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"formula_reduced": "Zr6Co16Ge7",
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"spacegroup": 225
},
{
"id": "mp-672680",
"created_at": "2022-09-04T14:40:53.317736Z",
"structure_string": "Zr6 Co16 Si7\n1.0\n0.000000 5.715142 5.715142\n5.715142 0.000000 5.715142\n5.715142 5.715142 0.000000\nZr Co Si\n6 16 7\ndirect\n0.706900 0.293100 0.293100 Zr\n0.293100 0.293100 0.706900 Zr\n0.293100 0.706900 0.706900 Zr\n0.706900 0.706900 0.293100 Zr\n0.293100 0.706900 0.293100 Zr\n0.706900 0.293100 0.706900 Zr\n0.120080 0.120080 0.639761 Co\n0.672955 0.981134 0.672955 Co\n0.360239 0.879920 0.879920 Co\n0.018866 0.327045 0.327045 Co\n0.981134 0.672955 0.672955 Co\n0.327045 0.327045 0.018866 Co\n0.672955 0.672955 0.981134 Co\n0.639761 0.120080 0.120080 Co\n0.672955 0.672955 0.672955 Co\n0.879920 0.879920 0.360239 Co\n0.120080 0.120080 0.120080 Co\n0.879920 0.360239 0.879920 Co\n0.879920 0.879920 0.879920 Co\n0.327045 0.327045 0.327045 Co\n0.120080 0.639761 0.120080 Co\n0.327045 0.018866 0.327045 Co\n0.000000 0.500000 0.000000 Si\n0.000000 0.000000 0.500000 Si\n0.000000 0.000000 0.000000 Si\n0.500000 0.500000 0.000000 Si\n0.500000 0.000000 0.500000 Si\n0.500000 0.000000 0.000000 Si\n0.000000 0.500000 0.500000 Si\n",
"nsites": 29,
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],
"chemical_system": "Co-Si-Zr",
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"density_atomic": 0.07767601301543767,
"volume": 373.34562980512936,
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"formula_full": "Zr6 Co16 Si7",
"formula_reduced": "Zr6Co16Si7",
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"updated_at": "2021-11-28T01:34:59.975000Z",
"spacegroup": 225
}
]
}