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{
"id": "mp-3740",
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"structure_string": "Ti1 Ni2 Sn1\n1.0\n0.000000 3.057054 3.057054\n3.057054 0.000000 3.057054\n3.057054 3.057054 0.000000\nTi Ni Sn\n1 2 1\ndirect\n0.500000 0.500000 0.500000 Ti\n0.750000 0.750000 0.750000 Ni\n0.250000 0.250000 0.250000 Ni\n0.000000 0.000000 0.000000 Sn\n",
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{
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"structure_string": "Na7 Mn16 O32\n1.0\n-4.231772 4.231772 8.415628\n4.231772 -4.231772 8.415628\n4.231772 4.231772 -8.415628\nNa Mn O\n7 16 32\ndirect\n0.500000 0.500000 0.000000 Na\n0.123014 0.123014 0.492390 Na\n0.630624 0.630624 0.507610 Na\n0.250000 0.750000 0.500000 Na\n0.750000 0.250000 0.500000 Na\n0.876986 0.369376 0.000000 Na\n0.369376 0.876986 0.000000 Na\n0.433386 0.185427 0.495155 Mn\n0.185427 0.433386 0.495155 Mn\n0.690272 0.938231 0.504845 Mn\n0.938231 0.690272 0.504845 Mn\n0.309728 0.814573 0.247959 Mn\n0.566614 0.061769 0.752041 Mn\n0.814573 0.309728 0.247959 Mn\n0.061769 0.566614 0.752041 Mn\n0.437369 0.188365 0.000000 Mn\n0.938906 0.689023 0.000000 Mn\n0.188365 0.437369 0.000000 Mn\n0.689023 0.938906 0.000000 Mn\n0.562631 0.562631 0.750996 Mn\n0.061094 0.061094 0.750116 Mn\n0.310977 0.310977 0.249884 Mn\n0.811635 0.811635 0.249004 Mn\n0.157547 0.656759 0.709184 O\n0.656759 0.157547 0.709184 O\n0.448364 0.947576 0.290816 O\n0.947576 0.448364 0.290816 O\n0.052424 0.343241 0.500788 O\n0.551636 0.842453 0.499212 O\n0.343241 0.052424 0.500788 O\n0.842453 0.551636 0.499212 O\n0.787626 0.070931 0.000000 O\n0.575164 0.282184 0.000000 O\n0.282184 0.575164 0.000000 O\n0.070931 0.787626 0.000000 O\n0.967199 0.468355 0.791018 O\n0.468355 0.967199 0.791018 O\n0.176181 0.677337 0.208982 O\n0.677337 0.176181 0.208982 O\n0.906894 0.906894 0.209756 O\n0.197543 0.197543 0.787966 O\n0.697138 0.697138 0.790244 O\n0.409578 0.409578 0.212034 O\n0.093106 0.302862 0.000000 O\n0.590422 0.802457 0.000000 O\n0.802457 0.590422 0.000000 O\n0.302862 0.093106 0.000000 O\n0.823819 0.032801 0.501156 O\n0.322663 0.531645 0.498844 O\n0.032801 0.823819 0.501156 O\n0.531645 0.322663 0.498844 O\n0.212374 0.212374 0.283306 O\n0.929069 0.929069 0.716694 O\n0.717816 0.717816 0.292980 O\n0.424836 0.424836 0.707020 O\n",
"nsites": 55,
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"elements": [
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"density": 4.27490825469815,
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"formula_full": "Na7 Mn16 O32",
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"energy": -416.20307365,
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"updated_at": "2021-11-28T01:36:39.350000Z",
"spacegroup": 121
},
{
"id": "mp-756439",
"created_at": "2022-09-04T14:44:31.140723Z",
"structure_string": "Sr2 La2 Br10\n1.0\n4.411742 0.000000 0.000000\n0.000000 7.964401 0.000000\n0.000000 0.806149 13.942607\nSr La Br\n2 2 10\ndirect\n0.750000 0.542977 0.646894 Sr\n0.250000 0.457023 0.353106 Sr\n0.250000 0.950386 0.839847 La\n0.750000 0.049614 0.160153 La\n0.750000 0.953376 0.685363 Br\n0.250000 0.851324 0.064563 Br\n0.250000 0.696937 0.521776 Br\n0.750000 0.674110 0.878436 Br\n0.750000 0.683067 0.260782 Br\n0.250000 0.316933 0.739218 Br\n0.250000 0.325890 0.121564 Br\n0.750000 0.303063 0.478224 Br\n0.750000 0.148676 0.935437 Br\n0.250000 0.046624 0.314637 Br\n",
"nsites": 14,
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"elements": [
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],
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"density": 4.244023298246201,
"density_atomic": 0.028577275688478815,
"volume": 489.8997424602033,
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"formula_full": "Sr2 La2 Br10",
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},
{
"id": "mp-1078335",
"created_at": "2022-09-04T14:44:31.176052Z",
"structure_string": "Pr4 Bi2 N2\n1.0\n4.784741 0.000000 0.000000\n0.000000 4.784741 0.000000\n0.000000 0.000000 9.494062\nPr Bi N\n4 2 2\ndirect\n0.000000 0.000000 0.000000 Pr\n0.500000 0.500000 0.000000 Pr\n0.000000 0.500000 0.674579 Pr\n0.500000 0.000000 0.325421 Pr\n0.000000 0.500000 0.305166 Bi\n0.500000 0.000000 0.694834 Bi\n0.000000 0.500000 0.917150 N\n0.500000 0.000000 0.082850 N\n",
"nsites": 8,
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"elements": [
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"density": 7.713146357763276,
"density_atomic": 0.036806206218499574,
"volume": 217.35464808592613,
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"formula_full": "Pr4 Bi2 N2",
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"updated_at": "2021-11-28T01:36:43.436000Z",
"spacegroup": 129
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{
"id": "mp-1025296",
"created_at": "2022-09-04T14:44:31.569714Z",
"structure_string": "Sn1 P1 Pd5\n1.0\n4.001097 0.000000 0.000000\n0.000000 4.001097 0.000000\n0.000000 0.000000 7.039069\nSn P Pd\n1 1 5\ndirect\n0.500000 0.500000 0.000000 Sn\n0.000000 0.000000 0.500000 P\n0.000000 0.500000 0.299535 Pd\n0.000000 0.500000 0.700465 Pd\n0.500000 0.000000 0.299535 Pd\n0.500000 0.000000 0.700465 Pd\n0.000000 0.000000 0.000000 Pd\n",
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"density_atomic": 0.06211902879927153,
"volume": 112.68688734042296,
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"formula_full": "Sn1 P1 Pd5",
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"updated_at": "2021-11-28T01:36:41.076000Z",
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},
{
"id": "mp-778816",
"created_at": "2022-09-04T14:44:30.869304Z",
"structure_string": "Co8 O12 F4\n1.0\n3.174695 4.236648 0.000000\n-3.174695 4.236648 0.000000\n0.000000 0.166867 8.484438\nCo O F\n8 12 4\ndirect\n0.892910 0.857809 0.625560 Co\n0.625077 0.625506 0.875416 Co\n0.483540 0.516460 0.500000 Co\n0.227402 0.273406 0.748853 Co\n0.726594 0.772598 0.251147 Co\n0.142191 0.107090 0.374440 Co\n0.374494 0.374923 0.124584 Co\n0.031120 0.968880 0.000000 Co\n0.944567 0.554006 0.750136 O\n0.227010 0.217545 0.970796 O\n0.466020 0.478774 0.721047 O\n0.977329 0.969311 0.222536 O\n0.715963 0.727997 0.474666 O\n0.272003 0.284037 0.525335 O\n0.030689 0.022671 0.777464 O\n0.782455 0.772990 0.029204 O\n0.521226 0.533980 0.278953 O\n0.204595 0.795405 0.500000 O\n0.445994 0.055433 0.249864 O\n0.309369 0.690631 0.000000 O\n0.540067 0.969257 0.746023 F\n0.805975 0.194025 0.500000 F\n0.722668 0.277332 0.000000 F\n0.030743 0.459933 0.253977 F\n",
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"elements": [
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{
"id": "mp-1212729",
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"structure_string": "Eu4 Ga4 O12\n1.0\n5.463648 0.000000 0.000000\n0.000000 5.623637 0.000000\n0.000000 0.000000 7.686061\nEu Ga O\n4 4 12\ndirect\n0.010254 0.446927 0.250000 Eu\n0.989746 0.553073 0.750000 Eu\n0.510254 0.053073 0.750000 Eu\n0.489746 0.946927 0.250000 Eu\n0.000000 0.000000 0.000000 Ga\n0.500000 0.500000 0.000000 Ga\n0.000000 0.000000 0.500000 Ga\n0.500000 0.500000 0.500000 Ga\n0.297630 0.200485 0.045005 O\n0.702370 0.799515 0.954995 O\n0.797630 0.299515 0.954995 O\n0.702370 0.799515 0.545005 O\n0.202370 0.700485 0.045005 O\n0.297630 0.200485 0.454995 O\n0.202370 0.700485 0.454995 O\n0.797630 0.299515 0.545005 O\n0.587554 0.526933 0.250000 O\n0.412446 0.473067 0.750000 O\n0.087554 0.973067 0.750000 O\n0.912446 0.026933 0.250000 O\n",
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"formula_full": "Eu4 Ga4 O12",
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{
"id": "mp-1047243",
"created_at": "2022-09-04T14:44:30.922421Z",
"structure_string": "Zn8 Sn16 O32\n1.0\n3.172749 5.406136 0.000000\n-3.172749 5.406136 0.000000\n0.000000 4.449520 25.032947\nZn Sn O\n8 16 32\ndirect\n0.639568 0.639568 0.068238 Zn\n0.123443 0.123443 0.128603 Zn\n0.876780 0.876780 0.324505 Zn\n0.366151 0.366151 0.397026 Zn\n0.637753 0.637753 0.657137 Zn\n0.503840 0.503840 0.501737 Zn\n0.889486 0.889486 0.868299 Zn\n0.753167 0.753167 0.756728 Zn\n0.620866 0.123864 0.122727 Sn\n0.249941 0.249941 0.268282 Sn\n0.123864 0.620866 0.122727 Sn\n0.147763 0.147763 0.534163 Sn\n0.857196 0.368023 0.382864 Sn\n0.594984 0.594984 0.211726 Sn\n0.414009 0.414009 0.774175 Sn\n0.368023 0.857196 0.382864 Sn\n0.126689 0.631395 0.621670 Sn\n0.839294 0.839294 0.481322 Sn\n0.631395 0.126689 0.621670 Sn\n0.887867 0.390372 0.864309 Sn\n0.390372 0.887867 0.864309 Sn\n0.101631 0.101631 0.717202 Sn\n0.012340 0.012340 0.008089 Sn\n0.362334 0.362334 0.950824 Sn\n0.283101 0.810745 0.069394 O\n0.937925 0.937925 0.162802 O\n0.810745 0.283101 0.069394 O\n0.821328 0.821328 0.070521 O\n0.445306 0.445306 0.164632 O\n0.522949 0.039549 0.326778 O\n0.449366 0.937098 0.167661 O\n0.183174 0.183174 0.419578 O\n0.039549 0.522949 0.326778 O\n0.302963 0.302963 0.084761 O\n0.052272 0.052272 0.334418 O\n0.937098 0.449366 0.167661 O\n0.759882 0.262628 0.549510 O\n0.684904 0.684904 0.425841 O\n0.681509 0.210413 0.438681 O\n0.464248 0.464248 0.653714 O\n0.262628 0.759882 0.549510 O\n0.533396 0.533396 0.346332 O\n0.280771 0.280771 0.593923 O\n0.210413 0.681509 0.438681 O\n0.980523 0.980523 0.648669 O\n0.038809 0.578881 0.808230 O\n0.958299 0.501409 0.692096 O\n0.705447 0.705447 0.904379 O\n0.578881 0.038809 0.808230 O\n0.778750 0.778750 0.594402 O\n0.584367 0.584367 0.813612 O\n0.501409 0.958299 0.692096 O\n0.210609 0.210609 0.904750 O\n0.209264 0.713060 0.909283 O\n0.072395 0.072395 0.823044 O\n0.713060 0.209264 0.909283 O\n",
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{
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"structure_string": "Hf1 Ti1 Rh2\n1.0\n-4.614285 5.523575 7.726864\n4.614285 -5.523575 7.726864\n4.614285 5.523575 -7.726864\nHf Ti Rh\n1 1 2\ndirect\n0.000000 0.500000 0.500000 Hf\n0.000000 0.000000 0.000000 Ti\n0.000000 0.249624 0.249624 Rh\n0.000000 0.750376 0.750376 Rh\n",
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{
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"structure_string": "Li3 Fe3 F9\n1.0\n5.204578 0.000000 0.000000\n2.576578 4.528295 0.000000\n0.015653 0.011876 7.660092\nLi Fe F\n3 3 9\ndirect\n0.993043 0.008444 0.661428 Li\n0.004354 0.992563 0.344030 Li\n0.670141 0.661080 0.260554 Li\n0.337732 0.329756 0.346174 Fe\n0.001295 0.000313 0.994416 Fe\n0.666274 0.670715 0.674128 Fe\n0.983759 0.681357 0.486130 F\n0.304264 0.682425 0.189425 F\n0.020877 0.298221 0.192798 F\n0.342576 0.973258 0.489178 F\n0.306490 0.732038 0.815411 F\n0.690726 0.004530 0.190748 F\n0.722530 0.966011 0.818380 F\n0.679969 0.332445 0.485655 F\n0.955554 0.323855 0.818463 F\n",
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{
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},
{
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}
]
}