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"results": [
{
"id": "mp-772524",
"created_at": "2022-09-04T14:45:54.022031Z",
"structure_string": "Li2 Ti4 P6 O24\n1.0\n8.330953 0.000000 0.000000\n-4.124660 7.296559 0.000000\n-4.161288 -2.393311 7.612345\nLi Ti P O\n2 4 6 24\ndirect\n0.196394 0.720985 0.419766 Li\n0.031767 0.767354 0.081411 Li\n0.690442 0.339476 0.054403 Ti\n0.287470 0.153284 0.429668 Ti\n0.299311 0.645901 0.940047 Ti\n0.722102 0.860217 0.573222 Ti\n0.496147 0.028837 0.249458 P\n0.783780 0.530493 0.749213 P\n0.214321 0.247563 0.750497 P\n0.781347 0.745777 0.245519 P\n0.218146 0.471664 0.246630 P\n0.510664 0.972611 0.756193 P\n0.630555 0.001837 0.420175 O\n0.375872 0.107516 0.278300 O\n0.992296 0.101108 0.723102 O\n0.580611 0.364740 0.581319 O\n0.263897 0.488116 0.098985 O\n0.649285 0.171415 0.193933 O\n0.385686 0.224213 0.900610 O\n0.985492 0.526619 0.799529 O\n0.204656 0.206580 0.578247 O\n0.827594 0.723292 0.716233 O\n0.680731 0.169393 0.898580 O\n0.275637 0.454764 0.798394 O\n0.717847 0.536312 0.196016 O\n0.309974 0.834586 0.100888 O\n0.165330 0.274946 0.278540 O\n0.800197 0.791808 0.419904 O\n0.026400 0.495250 0.202993 O\n0.618193 0.777025 0.097700 O\n0.357273 0.826466 0.810406 O\n0.751130 0.524352 0.906060 O\n0.409154 0.634720 0.420345 O\n0.011648 0.874454 0.269531 O\n0.626481 0.892402 0.724803 O\n0.360772 0.983022 0.576579 O\n",
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{
"id": "mp-818474",
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"structure_string": "Na4 Fe8 Si24 O60\n1.0\n7.283265 -8.723104 0.000000\n7.283265 8.723104 0.000000\n0.000000 0.000000 10.207292\nNa Fe Si O\n4 8 24 60\ndirect\n0.970163 0.529837 0.250000 Na\n0.529837 0.970163 0.750000 Na\n0.029837 0.470163 0.750000 Na\n0.470163 0.029837 0.250000 Na\n0.751464 0.751464 0.000000 Fe\n0.251464 0.251464 0.500000 Fe\n0.248536 0.248536 0.000000 Fe\n0.748536 0.748536 0.500000 Fe\n0.656199 0.843801 0.250000 Fe\n0.843801 0.656199 0.750000 Fe\n0.343801 0.156199 0.750000 Fe\n0.156199 0.343801 0.250000 Fe\n0.740606 0.476227 0.011405 Si\n0.476227 0.740606 0.988595 Si\n0.976227 0.240606 0.511405 Si\n0.240606 0.976227 0.488595 Si\n0.259394 0.523773 0.988595 Si\n0.523773 0.259394 0.011405 Si\n0.023773 0.759394 0.488595 Si\n0.759394 0.023773 0.511405 Si\n0.679918 0.539029 0.304348 Si\n0.539029 0.679918 0.695652 Si\n0.039029 0.179918 0.804348 Si\n0.179918 0.039029 0.195652 Si\n0.320082 0.460971 0.695652 Si\n0.460971 0.320082 0.304348 Si\n0.960971 0.820082 0.195652 Si\n0.820082 0.960971 0.804348 Si\n0.797896 0.420302 0.542482 Si\n0.420302 0.797896 0.457518 Si\n0.920302 0.297896 0.042482 Si\n0.297896 0.920302 0.957518 Si\n0.202104 0.579698 0.457518 Si\n0.579698 0.202104 0.542482 Si\n0.079698 0.702104 0.957518 Si\n0.702104 0.079698 0.042482 Si\n0.852986 0.406731 0.992016 O\n0.406731 0.852986 0.007984 O\n0.906731 0.352986 0.492016 O\n0.352986 0.906731 0.507984 O\n0.147014 0.593269 0.007984 O\n0.593269 0.147014 0.992016 O\n0.093269 0.647014 0.507984 O\n0.647014 0.093269 0.492016 O\n0.751392 0.590713 0.915136 O\n0.590713 0.751392 0.084864 O\n0.090713 0.251392 0.415136 O\n0.251392 0.090713 0.584864 O\n0.248608 0.409287 0.084864 O\n0.409287 0.248608 0.915136 O\n0.909287 0.748608 0.584864 O\n0.748608 0.909287 0.415136 O\n0.748164 0.526941 0.163984 O\n0.526941 0.748164 0.836016 O\n0.026941 0.248164 0.663984 O\n0.248164 0.026941 0.336016 O\n0.251836 0.473059 0.836016 O\n0.473059 0.251836 0.163984 O\n0.973059 0.751836 0.336016 O\n0.751836 0.973059 0.663984 O\n0.666596 0.675432 0.336434 O\n0.675432 0.666596 0.663566 O\n0.175432 0.166596 0.836434 O\n0.166596 0.175432 0.163566 O\n0.333404 0.324568 0.663566 O\n0.324568 0.333404 0.336434 O\n0.824568 0.833404 0.163566 O\n0.833404 0.824568 0.836434 O\n0.772664 0.498884 0.412925 O\n0.498884 0.772664 0.587075 O\n0.998884 0.272664 0.912925 O\n0.272664 0.998884 0.087075 O\n0.227336 0.501116 0.587075 O\n0.501116 0.227336 0.412925 O\n0.001116 0.727336 0.087075 O\n0.727336 0.001116 0.912925 O\n0.844074 0.500991 0.667407 O\n0.500991 0.844074 0.332593 O\n0.000991 0.344074 0.167407 O\n0.344074 0.000991 0.832593 O\n0.155926 0.499009 0.332593 O\n0.499009 0.155926 0.667407 O\n0.999009 0.655926 0.832593 O\n0.655926 0.999009 0.167407 O\n0.614349 0.385651 0.990004 O\n0.385651 0.614349 0.009996 O\n0.885651 0.114349 0.490004 O\n0.114349 0.885651 0.509996 O\n0.552385 0.447615 0.307585 O\n0.447615 0.552385 0.692415 O\n0.947615 0.052385 0.807585 O\n0.052385 0.947615 0.192415 O\n0.679454 0.320546 0.575171 O\n0.320546 0.679454 0.424829 O\n0.820546 0.179454 0.075171 O\n0.179454 0.820546 0.924829 O\n",
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"elements": [
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"density_atomic": 0.07401735068948724,
"volume": 1296.9931928897718,
"volume_molar": 8.136120387858373,
"formula_full": "Na4 Fe8 Si24 O60",
"formula_reduced": "NaFe2(Si2O5)3",
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"updated_at": "2021-11-28T01:36:28.808000Z",
"spacegroup": 64
},
{
"id": "mp-19335",
"created_at": "2022-09-04T14:39:58.854531Z",
"structure_string": "K2 Cr6 O16\n1.0\n5.220520 0.055439 0.342562\n2.237510 4.717038 0.342563\n-0.176595 -0.113001 15.727025\nK Cr O\n2 6 16\ndirect\n0.000002 0.000003 0.000005 K\n0.000005 0.000002 0.499995 K\n0.999994 0.999999 0.250001 Cr\n0.999996 0.999993 0.750000 Cr\n0.366734 0.366740 0.647568 Cr\n0.633266 0.633266 0.352419 Cr\n0.633266 0.633262 0.852453 Cr\n0.366740 0.366737 0.147564 Cr\n0.220469 0.220464 0.218833 O\n0.220476 0.220478 0.718833 O\n0.779525 0.779525 0.281160 O\n0.779525 0.779522 0.781173 O\n0.688159 0.688158 0.448937 O\n0.688154 0.688153 0.948940 O\n0.311846 0.311845 0.051065 O\n0.311843 0.311844 0.551058 O\n0.778765 0.276557 0.340019 O\n0.778769 0.276548 0.840026 O\n0.723451 0.221236 0.159972 O\n0.723446 0.221231 0.659981 O\n0.221232 0.723457 0.159972 O\n0.221234 0.723444 0.659981 O\n0.276557 0.778767 0.340019 O\n0.276547 0.778767 0.840026 O\n",
"nsites": 24,
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"elements": [
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],
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"density": 2.781680977060557,
"density_atomic": 0.062219565691643525,
"volume": 385.7307541962375,
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"formula_full": "K2 Cr6 O16",
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{
"id": "mp-974820",
"created_at": "2022-09-04T14:42:29.567128Z",
"structure_string": "Rb3 Tc1\n1.0\n0.000000 4.729428 4.729428\n4.729428 0.000000 4.729428\n4.729428 4.729428 0.000000\nRb Tc\n3 1\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.000000 0.000000 0.000000 Rb\n0.500000 0.500000 0.500000 Tc\n",
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{
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"created_at": "2022-09-04T14:48:05.779410Z",
"structure_string": "H4 Xe4 N4 O12 F8\n1.0\n17.867375 0.000000 0.000000\n0.000000 6.157664 0.000000\n0.000000 0.000000 5.041987\nH Xe N O F\n4 4 4 12 8\ndirect\n0.240580 0.750000 0.529518 H\n0.740580 0.750000 0.970482 H\n0.759420 0.250000 0.470482 H\n0.259420 0.250000 0.029518 H\n0.413264 0.750000 0.796753 Xe\n0.913264 0.750000 0.703247 Xe\n0.586736 0.250000 0.203247 Xe\n0.086736 0.250000 0.296753 Xe\n0.174119 0.750000 0.829565 N\n0.674119 0.750000 0.670435 N\n0.825881 0.250000 0.170435 N\n0.325881 0.250000 0.329565 N\n0.108788 0.750000 0.898128 O\n0.608788 0.750000 0.601872 O\n0.891212 0.250000 0.101872 O\n0.391212 0.250000 0.398128 O\n0.184719 0.750000 0.554752 O\n0.684719 0.750000 0.945248 O\n0.815281 0.250000 0.445248 O\n0.315281 0.250000 0.054752 O\n0.230493 0.750000 0.969830 O\n0.730493 0.750000 0.530170 O\n0.769507 0.250000 0.030170 O\n0.269507 0.250000 0.469830 O\n0.334358 0.750000 0.481485 F\n0.834358 0.750000 0.018515 F\n0.665642 0.250000 0.518515 F\n0.165642 0.250000 0.981485 F\n0.488094 0.750000 0.105843 F\n0.988094 0.750000 0.394157 F\n0.511906 0.250000 0.894157 F\n0.011906 0.250000 0.605843 F\n",
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{
"id": "mp-776099",
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"structure_string": "Li11 Fe6 F29\n1.0\n2.775170 13.894342 0.000000\n-2.775170 13.894342 0.000000\n0.000000 0.051254 7.449966\nLi Fe F\n11 6 29\ndirect\n0.440607 0.440607 0.454587 Li\n0.905869 0.905869 0.599126 Li\n0.323297 0.323297 0.948197 Li\n0.344349 0.344349 0.418452 Li\n0.772507 0.772507 0.083403 Li\n0.227493 0.227493 0.916597 Li\n0.655651 0.655651 0.581548 Li\n0.676703 0.676703 0.051803 Li\n0.094131 0.094131 0.400874 Li\n0.559393 0.559393 0.545413 Li\n0.000000 0.000000 0.000000 Li\n0.436926 0.436926 0.841212 Fe\n0.902512 0.902512 0.194185 Fe\n0.768907 0.768907 0.680799 Fe\n0.231093 0.231093 0.319201 Fe\n0.097488 0.097488 0.805815 Fe\n0.563074 0.563074 0.158788 Fe\n0.222510 0.682508 0.655730 F\n0.682508 0.222510 0.655730 F\n0.970127 0.970127 0.227409 F\n0.158577 0.676176 0.002597 F\n0.676176 0.158577 0.002597 F\n0.370488 0.370488 0.759902 F\n0.148825 0.638680 0.375537 F\n0.638680 0.148825 0.375537 F\n0.837083 0.837083 0.129647 F\n0.834541 0.834541 0.615691 F\n0.030308 0.527041 0.862387 F\n0.527041 0.030308 0.862387 F\n0.299433 0.299433 0.229571 F\n0.000000 0.500000 0.500000 F\n0.500000 0.000000 0.500000 F\n0.700567 0.700567 0.770429 F\n0.472959 0.969692 0.137613 F\n0.969692 0.472959 0.137613 F\n0.165459 0.165459 0.384309 F\n0.162917 0.162917 0.870353 F\n0.851175 0.361320 0.624463 F\n0.361320 0.851175 0.624463 F\n0.629512 0.629512 0.240098 F\n0.841423 0.323824 0.997403 F\n0.323824 0.841423 0.997403 F\n0.029873 0.029873 0.772591 F\n0.777490 0.317492 0.344270 F\n0.317492 0.777490 0.344270 F\n0.500000 0.500000 0.000000 F\n",
"nsites": 46,
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"volume": 574.528878190332,
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"formula_full": "Li11 Fe6 F29",
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{
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"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 8.0000079,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:32.890000Z",
"spacegroup": 74
}
]
}