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{
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"structure_string": "K4 Fe8 P8 H20 O44\n1.0\n9.800687 0.000000 0.000000\n0.000000 9.866073 0.000000\n0.000000 7.652525 9.636161\nK Fe P H O\n4 8 8 20 44\ndirect\n0.696029 0.381299 0.601709 K\n0.803971 0.381299 0.101709 K\n0.303971 0.618701 0.398291 K\n0.196029 0.618701 0.898291 K\n0.053713 0.977764 0.128854 Fe\n0.446287 0.977764 0.628854 Fe\n0.946287 0.022236 0.871146 Fe\n0.553713 0.022236 0.371146 Fe\n0.726072 0.709146 0.192453 Fe\n0.773928 0.709146 0.692453 Fe\n0.273928 0.290854 0.807547 Fe\n0.226072 0.290854 0.307547 Fe\n0.527702 0.352747 0.354993 P\n0.972298 0.352747 0.854993 P\n0.472298 0.647253 0.645007 P\n0.027702 0.647253 0.145007 P\n0.677170 0.839457 0.871242 P\n0.822830 0.839457 0.371242 P\n0.322830 0.160543 0.128758 P\n0.177170 0.160543 0.628758 P\n0.798779 0.042357 0.033095 H\n0.701221 0.042357 0.533095 H\n0.201221 0.957643 0.966905 H\n0.298779 0.957643 0.466905 H\n0.472016 0.852935 0.103963 H\n0.027984 0.852935 0.603963 H\n0.527984 0.147065 0.896037 H\n0.972016 0.147065 0.396037 H\n0.521412 0.932756 0.180173 H\n0.978588 0.932756 0.680173 H\n0.478588 0.067244 0.819827 H\n0.021412 0.067244 0.319827 H\n0.586727 0.197120 0.040919 H\n0.913273 0.197120 0.540919 H\n0.413273 0.802880 0.959081 H\n0.086727 0.802880 0.459081 H\n0.639871 0.345733 0.888763 H\n0.860129 0.345733 0.388763 H\n0.360129 0.654267 0.111237 H\n0.139871 0.654267 0.611237 H\n0.592742 0.262603 0.299585 O\n0.907258 0.262603 0.799585 O\n0.407258 0.737397 0.700415 O\n0.092742 0.737397 0.200415 O\n0.621433 0.495173 0.329211 O\n0.878567 0.495173 0.829211 O\n0.378567 0.504827 0.670789 O\n0.121433 0.504827 0.170789 O\n0.505777 0.221573 0.515016 O\n0.994223 0.221573 0.015016 O\n0.494223 0.778427 0.484984 O\n0.005777 0.778427 0.984984 O\n0.887735 0.564927 0.218416 O\n0.612265 0.564927 0.718416 O\n0.112265 0.435073 0.781584 O\n0.387735 0.435073 0.281584 O\n0.729658 0.715099 0.844820 O\n0.770342 0.715099 0.344820 O\n0.270342 0.284901 0.155180 O\n0.229658 0.284901 0.655180 O\n0.531022 0.908642 0.807384 O\n0.968978 0.908642 0.307384 O\n0.468978 0.091358 0.192616 O\n0.031022 0.091358 0.692616 O\n0.770669 0.999524 0.805509 O\n0.729331 0.999524 0.305509 O\n0.229331 0.000476 0.194491 O\n0.270669 0.000476 0.694491 O\n0.663643 0.735480 0.029407 O\n0.836357 0.735480 0.529407 O\n0.336357 0.264520 0.970593 O\n0.163643 0.264520 0.470593 O\n0.856387 0.942639 0.062152 O\n0.643613 0.942639 0.562152 O\n0.143613 0.057361 0.937848 O\n0.356387 0.057361 0.437848 O\n0.544609 0.850893 0.160875 O\n0.955391 0.850893 0.660875 O\n0.455391 0.149107 0.839125 O\n0.044609 0.149107 0.339125 O\n0.651859 0.222159 0.969237 O\n0.848141 0.222159 0.469237 O\n0.348141 0.777841 0.030763 O\n0.151859 0.777841 0.530763 O\n",
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"formula_full": "K4 Fe8 P8 H20 O44",
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"spacegroup": 14
},
{
"id": "mp-1225378",
"created_at": "2022-09-04T14:46:27.256222Z",
"structure_string": "Fe14 Co4 O24\n1.0\n4.258761 4.262449 0.000000\n-4.258761 4.262449 0.000000\n0.000000 4.100478 12.832242\nFe Co O\n14 4 24\ndirect\n0.288580 0.040304 0.416817 Fe\n0.959696 0.711420 0.083183 Fe\n0.626301 0.373699 0.750000 Fe\n0.040304 0.288580 0.916817 Fe\n0.711420 0.959696 0.583183 Fe\n0.373699 0.626301 0.250000 Fe\n0.500000 0.500000 0.000000 Fe\n0.500000 0.500000 0.500000 Fe\n0.000000 0.500000 0.500000 Fe\n0.670409 0.165547 0.171651 Fe\n0.329591 0.834453 0.828349 Fe\n0.165547 0.670409 0.671651 Fe\n0.834453 0.329591 0.328349 Fe\n0.500000 0.000000 0.000000 Fe\n0.165100 0.169548 0.666416 Co\n0.834900 0.830452 0.333584 Co\n0.169548 0.165100 0.166416 Co\n0.830452 0.834900 0.833584 Co\n0.084227 0.590248 0.831837 O\n0.751837 0.269391 0.496575 O\n0.424006 0.928528 0.160141 O\n0.409752 0.915773 0.668163 O\n0.071472 0.575994 0.339859 O\n0.730609 0.248163 0.003425 O\n0.928393 0.913847 0.668420 O\n0.589405 0.574625 0.340115 O\n0.269794 0.250558 0.001072 O\n0.086153 0.071607 0.831580 O\n0.749442 0.730206 0.498928 O\n0.425375 0.410595 0.159885 O\n0.248163 0.730609 0.503425 O\n0.915773 0.409752 0.168163 O\n0.575994 0.071472 0.839859 O\n0.928528 0.424006 0.660141 O\n0.590248 0.084227 0.331837 O\n0.269391 0.751837 0.996575 O\n0.410595 0.425375 0.659885 O\n0.071607 0.086153 0.331580 O\n0.730206 0.749442 0.998928 O\n0.250558 0.269794 0.501072 O\n0.913847 0.928393 0.168420 O\n0.574625 0.589405 0.840115 O\n",
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"formula_full": "Fe14 Co4 O24",
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"spacegroup": 15
},
{
"id": "mp-25456",
"created_at": "2022-09-04T14:48:09.867312Z",
"structure_string": "Li4 Cu2 P2 C2 O14\n1.0\n6.285432 0.000000 0.000000\n0.000000 5.016738 0.000000\n0.000000 0.418695 8.442756\nLi Cu P C O\n4 2 2 2 14\ndirect\n0.996084 0.776841 0.755685 Li\n0.003916 0.223159 0.244315 Li\n0.496084 0.223159 0.244315 Li\n0.503916 0.776841 0.755685 Li\n0.750000 0.789272 0.349180 Cu\n0.250000 0.210728 0.650820 Cu\n0.250000 0.714936 0.420896 P\n0.750000 0.285064 0.579104 P\n0.750000 0.732909 0.055231 C\n0.250000 0.267091 0.944769 C\n0.750000 0.531241 0.159414 O\n0.750000 0.965920 0.116260 O\n0.250000 0.468759 0.840586 O\n0.942526 0.174651 0.675534 O\n0.557474 0.174651 0.675534 O\n0.750000 0.185921 0.408050 O\n0.250000 0.814079 0.591950 O\n0.442526 0.825349 0.324466 O\n0.057474 0.825349 0.324466 O\n0.250000 0.403123 0.433284 O\n0.750000 0.703770 0.907561 O\n0.250000 0.296230 0.092439 O\n0.750000 0.596877 0.566716 O\n0.250000 0.034080 0.883740 O\n",
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},
{
"id": "mp-753064",
"created_at": "2022-09-04T14:41:17.616873Z",
"structure_string": "Li4 Ti4 Fe2 O12\n1.0\n5.220737 -0.023288 0.000569\n-2.643750 4.501887 -0.000620\n0.001146 -0.000781 10.410420\nLi Ti Fe O\n4 4 2 12\ndirect\n0.174334 0.674302 0.750012 Li\n0.325545 0.825568 0.250012 Li\n0.674442 0.174413 0.749987 Li\n0.825653 0.325687 0.249987 Li\n0.160247 0.839875 0.500114 Ti\n0.339938 0.660299 0.999911 Ti\n0.660081 0.339707 0.000094 Ti\n0.839739 0.160134 0.499875 Ti\n0.000027 0.000018 0.000000 Fe\n0.500002 0.500016 0.500001 Fe\n0.002199 0.633933 0.107287 O\n0.997805 0.366058 0.892712 O\n0.133824 0.502204 0.392676 O\n0.497631 0.866252 0.607352 O\n0.142864 0.142998 0.599801 O\n0.356999 0.357173 0.099803 O\n0.643013 0.642831 0.900203 O\n0.366348 0.997613 0.892614 O\n0.857135 0.857002 0.400198 O\n0.502357 0.133740 0.392651 O\n0.866168 0.497794 0.607322 O\n0.633650 0.002380 0.107387 O\n",
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{
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"structure_string": "Li8 B24 H24 Se8 O72\n1.0\n8.963248 0.000000 0.000000\n0.000000 11.484512 0.000000\n0.000000 0.000000 14.655392\nLi B H Se O\n8 24 24 8 72\ndirect\n0.174620 0.000000 0.250000 Li\n0.500047 0.000000 0.250000 Li\n0.499953 0.000000 0.750000 Li\n0.825380 0.000000 0.750000 Li\n0.674620 0.500000 0.250000 Li\n0.999953 0.500000 0.750000 Li\n0.325380 0.500000 0.750000 Li\n0.000047 0.500000 0.250000 Li\n0.043913 0.146728 0.083252 B\n0.956087 0.146728 0.583252 B\n0.534704 0.143423 0.074805 B\n0.465296 0.143423 0.574805 B\n0.082499 0.239398 0.450969 B\n0.917501 0.239398 0.950969 B\n0.417501 0.260602 0.950969 B\n0.582499 0.260602 0.450969 B\n0.034704 0.356577 0.074805 B\n0.965296 0.356577 0.574805 B\n0.543913 0.353272 0.083252 B\n0.456087 0.353272 0.583252 B\n0.456087 0.646728 0.916748 B\n0.543913 0.646728 0.416748 B\n0.034704 0.643423 0.425195 B\n0.965296 0.643423 0.925195 B\n0.417501 0.739398 0.549031 B\n0.582499 0.739398 0.049031 B\n0.082499 0.760602 0.049031 B\n0.917501 0.760602 0.549031 B\n0.465296 0.856577 0.925195 B\n0.534704 0.856577 0.425195 B\n0.043913 0.853272 0.416748 B\n0.956087 0.853272 0.916748 B\n0.067780 0.979621 0.086483 H\n0.932220 0.979621 0.586483 H\n0.555970 0.029601 0.422964 H\n0.444030 0.029601 0.922964 H\n0.261515 0.188619 0.685625 H\n0.738485 0.188619 0.185625 H\n0.238485 0.311381 0.185625 H\n0.761515 0.311381 0.685625 H\n0.055970 0.470399 0.422964 H\n0.944030 0.470399 0.922964 H\n0.567780 0.520379 0.086483 H\n0.432220 0.520379 0.586483 H\n0.432220 0.479621 0.913517 H\n0.567780 0.479621 0.413517 H\n0.055970 0.529601 0.077036 H\n0.944030 0.529601 0.577036 H\n0.761515 0.688619 0.814375 H\n0.238485 0.688619 0.314375 H\n0.261515 0.811381 0.814375 H\n0.738485 0.811381 0.314375 H\n0.444030 0.970399 0.577036 H\n0.555970 0.970399 0.077036 H\n0.067780 0.020379 0.413517 H\n0.932220 0.020379 0.913517 H\n0.330157 0.245423 0.325394 Se\n0.669843 0.245423 0.825394 Se\n0.169843 0.254577 0.825394 Se\n0.830157 0.254577 0.325394 Se\n0.169843 0.745423 0.674606 Se\n0.830157 0.745423 0.174606 Se\n0.330157 0.754577 0.174606 Se\n0.669843 0.754577 0.674606 Se\n0.568339 0.040011 0.117456 O\n0.431661 0.040011 0.617456 O\n0.091395 0.046913 0.126174 O\n0.908605 0.046913 0.626174 O\n0.334368 0.110468 0.283601 O\n0.665632 0.110468 0.783601 O\n0.967725 0.138740 0.002684 O\n0.032275 0.138740 0.502684 O\n0.541121 0.148514 0.493495 O\n0.458879 0.148514 0.993495 O\n0.827501 0.158022 0.218951 O\n0.172499 0.158022 0.718951 O\n0.020370 0.231744 0.353627 O\n0.979630 0.231744 0.853627 O\n0.246226 0.229461 0.443231 O\n0.753774 0.229461 0.943231 O\n0.420805 0.244291 0.620364 O\n0.579195 0.244291 0.120364 O\n0.079195 0.255709 0.120364 O\n0.920805 0.255709 0.620364 O\n0.746226 0.270539 0.443231 O\n0.253774 0.270539 0.943231 O\n0.479630 0.268256 0.853627 O\n0.520370 0.268256 0.353627 O\n0.327501 0.341978 0.218951 O\n0.672499 0.341978 0.718951 O\n0.041121 0.351486 0.493495 O\n0.958879 0.351486 0.993495 O\n0.532275 0.361260 0.502684 O\n0.467725 0.361260 0.002684 O\n0.834368 0.389532 0.283601 O\n0.165632 0.389532 0.783601 O\n0.591395 0.453087 0.126174 O\n0.408605 0.453087 0.626174 O\n0.068339 0.459989 0.117456 O\n0.931661 0.459989 0.617456 O\n0.068339 0.540011 0.382544 O\n0.931661 0.540011 0.882544 O\n0.591395 0.546913 0.373826 O\n0.408605 0.546913 0.873826 O\n0.834368 0.610468 0.216399 O\n0.165632 0.610468 0.716399 O\n0.467725 0.638740 0.497316 O\n0.532275 0.638740 0.997316 O\n0.041121 0.648514 0.006505 O\n0.958879 0.648514 0.506505 O\n0.327501 0.658022 0.281049 O\n0.672499 0.658022 0.781049 O\n0.479630 0.731744 0.646373 O\n0.520370 0.731744 0.146373 O\n0.253774 0.729461 0.556769 O\n0.746226 0.729461 0.056769 O\n0.920805 0.744291 0.879636 O\n0.079195 0.744291 0.379636 O\n0.420805 0.755709 0.879636 O\n0.579195 0.755709 0.379636 O\n0.246226 0.770539 0.056769 O\n0.753774 0.770539 0.556769 O\n0.020370 0.768256 0.146373 O\n0.979630 0.768256 0.646373 O\n0.172499 0.841978 0.781049 O\n0.827501 0.841978 0.281049 O\n0.458879 0.851486 0.506505 O\n0.541121 0.851486 0.006505 O\n0.032275 0.861260 0.997316 O\n0.967725 0.861260 0.497316 O\n0.334368 0.889532 0.216399 O\n0.665632 0.889532 0.716399 O\n0.091395 0.953087 0.373826 O\n0.908605 0.953087 0.873826 O\n0.431661 0.959989 0.882544 O\n0.568339 0.959989 0.382544 O\n",
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},
{
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"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 22.0037264,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:33.996000Z",
"spacegroup": 8
}
]
}