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{
"id": "mp-818432",
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"structure_string": "Ca2 Fe10 P10 O44\n1.0\n6.442837 0.000000 0.000000\n-1.505394 7.785471 0.000000\n-0.087414 -1.507021 15.757845\nCa Fe P O\n2 10 10 44\ndirect\n0.022861 0.597394 0.140547 Ca\n0.977139 0.402606 0.859453 Ca\n0.403071 0.398512 0.631360 Fe\n0.596929 0.601488 0.368640 Fe\n0.038005 0.207128 0.488461 Fe\n0.961995 0.792872 0.511539 Fe\n0.393883 0.897098 0.281200 Fe\n0.606117 0.102902 0.718800 Fe\n0.286796 0.730580 0.757627 Fe\n0.713204 0.269420 0.242373 Fe\n0.287246 0.230711 0.005659 Fe\n0.712754 0.769289 0.994341 Fe\n0.086709 0.053702 0.679261 P\n0.913291 0.946298 0.320739 P\n0.084130 0.523639 0.359550 P\n0.915870 0.476361 0.640450 P\n0.534338 0.212893 0.439784 P\n0.465662 0.787107 0.560216 P\n0.790773 0.190317 0.043961 P\n0.209227 0.809683 0.956039 P\n0.487411 0.561930 0.152486 P\n0.512589 0.438070 0.847514 P\n0.015268 0.023715 0.582451 O\n0.984732 0.976285 0.417549 O\n0.923093 0.624205 0.407396 O\n0.076907 0.375795 0.592604 O\n0.116836 0.372916 0.407134 O\n0.883164 0.627084 0.592866 O\n0.621452 0.733444 0.490324 O\n0.378548 0.266556 0.509676 O\n0.307436 0.182493 0.686528 O\n0.692564 0.817507 0.313472 O\n0.305339 0.643914 0.353350 O\n0.694661 0.356086 0.646650 O\n0.424334 0.647428 0.626184 O\n0.575666 0.352572 0.373816 O\n0.924850 0.139197 0.730382 O\n0.075150 0.860803 0.269618 O\n0.565882 0.959113 0.607921 O\n0.434118 0.040887 0.392079 O\n0.372211 0.708616 0.185740 O\n0.627789 0.291384 0.814260 O\n0.514790 0.917457 0.783921 O\n0.485210 0.082543 0.216079 O\n0.981606 0.467961 0.271302 O\n0.018394 0.532039 0.728698 O\n0.160786 0.700606 0.868747 O\n0.839214 0.299394 0.131253 O\n0.563322 0.479582 0.230540 O\n0.436678 0.520418 0.769460 O\n0.116788 0.884509 0.709591 O\n0.883212 0.115491 0.290409 O\n0.742982 0.210715 0.484378 O\n0.257018 0.789285 0.515622 O\n0.584520 0.222187 0.006145 O\n0.415480 0.777813 0.993855 O\n0.212518 0.999849 0.943765 O\n0.787482 0.000151 0.056235 O\n0.976163 0.262757 0.986285 O\n0.023837 0.737243 0.013715 O\n0.212474 0.094157 0.112599 O\n0.787526 0.905843 0.887401 O\n0.316111 0.435804 0.096636 O\n0.683889 0.564196 0.903364 O\n0.317280 0.368610 0.899315 O\n0.682720 0.631390 0.100685 O\n",
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{
"id": "mp-1154758",
"created_at": "2022-09-04T14:48:30.244493Z",
"structure_string": "Mg12 Si12 Ni8 O48\n1.0\n-5.824663 5.824663 5.824663\n5.824663 -5.824663 5.824663\n5.824663 5.824663 -5.824663\nMg Si Ni O\n12 12 8 48\ndirect\n0.250000 0.375000 0.125000 Mg\n0.750000 0.125000 0.375000 Mg\n0.375000 0.125000 0.250000 Mg\n0.125000 0.375000 0.750000 Mg\n0.250000 0.875000 0.625000 Mg\n0.125000 0.250000 0.375000 Mg\n0.625000 0.250000 0.875000 Mg\n0.750000 0.625000 0.875000 Mg\n0.875000 0.750000 0.625000 Mg\n0.875000 0.625000 0.250000 Mg\n0.625000 0.875000 0.750000 Mg\n0.375000 0.750000 0.125000 Mg\n0.125000 0.750000 0.875000 Si\n0.875000 0.250000 0.125000 Si\n0.750000 0.375000 0.625000 Si\n0.125000 0.875000 0.250000 Si\n0.250000 0.125000 0.875000 Si\n0.375000 0.625000 0.750000 Si\n0.375000 0.250000 0.625000 Si\n0.875000 0.125000 0.750000 Si\n0.625000 0.375000 0.250000 Si\n0.750000 0.875000 0.125000 Si\n0.250000 0.625000 0.375000 Si\n0.625000 0.750000 0.375000 Si\n0.500000 0.000000 0.000000 Ni\n0.500000 0.500000 0.000000 Ni\n0.000000 0.500000 0.500000 Ni\n0.000000 0.000000 0.500000 Ni\n0.500000 0.500000 0.500000 Ni\n0.000000 0.500000 0.000000 Ni\n0.500000 0.000000 0.500000 Ni\n0.000000 0.000000 0.000000 Ni\n0.587611 0.897237 0.374643 O\n0.374643 0.587611 0.897237 O\n0.287032 0.309626 0.912389 O\n0.477406 0.602763 0.190374 O\n0.309626 0.897237 0.022594 O\n0.125357 0.022594 0.212968 O\n0.374643 0.287032 0.477406 O\n0.897237 0.374643 0.587611 O\n0.190374 0.212968 0.587611 O\n0.477406 0.374643 0.287032 O\n0.897237 0.022594 0.309626 O\n0.602763 0.912389 0.125357 O\n0.912389 0.125357 0.602763 O\n0.287032 0.477406 0.374643 O\n0.587611 0.190374 0.212968 O\n0.212968 0.587611 0.190374 O\n0.022594 0.309626 0.897237 O\n0.912389 0.287032 0.309626 O\n0.022594 0.212968 0.125357 O\n0.809626 0.787032 0.412389 O\n0.190374 0.477406 0.602763 O\n0.602763 0.190374 0.477406 O\n0.212968 0.125357 0.022594 O\n0.125357 0.602763 0.912389 O\n0.412389 0.102763 0.625357 O\n0.625357 0.412389 0.102763 O\n0.712968 0.690374 0.087611 O\n0.522594 0.397237 0.809626 O\n0.690374 0.102763 0.977406 O\n0.874643 0.977406 0.787032 O\n0.625357 0.712968 0.522594 O\n0.102763 0.625357 0.412389 O\n0.874643 0.397237 0.087611 O\n0.787032 0.874643 0.977406 O\n0.397237 0.809626 0.522594 O\n0.690374 0.087611 0.712968 O\n0.809626 0.522594 0.397237 O\n0.977406 0.787032 0.874643 O\n0.087611 0.712968 0.690374 O\n0.977406 0.690374 0.102763 O\n0.787032 0.412389 0.809626 O\n0.412389 0.809626 0.787032 O\n0.712968 0.522594 0.625357 O\n0.087611 0.874643 0.397237 O\n0.397237 0.087611 0.874643 O\n0.102763 0.977406 0.690374 O\n0.522594 0.625357 0.712968 O\n0.309626 0.912389 0.287032 O\n",
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"formula_full": "Mg12 Si12 Ni8 O48",
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{
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"structure_string": "Li12 V4 As8 O36\n1.0\n8.834678 0.000000 0.000000\n0.000000 8.995935 0.000000\n0.000000 0.000000 9.946587\nLi V As O\n12 4 8 36\ndirect\n0.121865 0.835380 0.656811 Li\n0.121865 0.664620 0.156811 Li\n0.343987 0.631573 0.341871 Li\n0.343987 0.868427 0.841871 Li\n0.365804 0.648817 0.666686 Li\n0.365804 0.851183 0.166686 Li\n0.621865 0.164620 0.343189 Li\n0.621865 0.335380 0.843189 Li\n0.843987 0.131573 0.158129 Li\n0.843987 0.368427 0.658129 Li\n0.865804 0.351183 0.333314 Li\n0.865804 0.148817 0.833314 Li\n0.247764 0.247757 0.431830 V\n0.247764 0.252243 0.931830 V\n0.747764 0.752243 0.568170 V\n0.747764 0.747757 0.068170 V\n0.063671 0.939056 0.993052 As\n0.063671 0.560944 0.493052 As\n0.437042 0.564105 0.998234 As\n0.437042 0.935895 0.498234 As\n0.563671 0.060944 0.006948 As\n0.563671 0.439056 0.506948 As\n0.937042 0.064105 0.501766 As\n0.937042 0.435895 0.001766 As\n0.068416 0.364792 0.478556 O\n0.068416 0.135208 0.978556 O\n0.152414 0.876751 0.130827 O\n0.152414 0.623249 0.630827 O\n0.120010 0.871420 0.844531 O\n0.120010 0.628580 0.344531 O\n0.135074 0.080921 0.483256 O\n0.135074 0.419079 0.983256 O\n0.243254 0.250710 0.270306 O\n0.243254 0.249290 0.770306 O\n0.366628 0.076500 0.976968 O\n0.366628 0.423500 0.476968 O\n0.387056 0.654419 0.857629 O\n0.387056 0.845581 0.357629 O\n0.352221 0.876594 0.641183 O\n0.352221 0.623406 0.141183 O\n0.428104 0.129457 0.469532 O\n0.428104 0.370543 0.969532 O\n0.568416 0.635208 0.521444 O\n0.568416 0.864792 0.021444 O\n0.652414 0.376751 0.369173 O\n0.652414 0.123249 0.869173 O\n0.620010 0.128580 0.155469 O\n0.620010 0.371420 0.655469 O\n0.635074 0.580921 0.016744 O\n0.635074 0.919079 0.516744 O\n0.743254 0.750710 0.229694 O\n0.743254 0.749290 0.729694 O\n0.866628 0.576500 0.523032 O\n0.866628 0.923500 0.023032 O\n0.887056 0.154419 0.642371 O\n0.887056 0.345581 0.142371 O\n0.852221 0.123406 0.358817 O\n0.852221 0.376594 0.858817 O\n0.928104 0.629457 0.030468 O\n0.928104 0.870543 0.530468 O\n",
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{
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"structure_string": "K8 Ru2 C12 N12 O4\n1.0\n8.623017 4.757429 0.000000\n-8.623017 4.757429 0.000000\n0.000000 0.027604 9.635027\nK Ru C N O\n8 2 12 12 4\ndirect\n0.951108 0.681650 0.157280 K\n0.318350 0.048892 0.342720 K\n0.048892 0.318350 0.842720 K\n0.681650 0.951108 0.657280 K\n0.742104 0.456704 0.553234 K\n0.543296 0.257896 0.946766 K\n0.257896 0.543296 0.446766 K\n0.456704 0.742104 0.053234 K\n0.176899 0.823101 0.750000 Ru\n0.823101 0.176899 0.250000 Ru\n0.110422 0.755083 0.549863 C\n0.244917 0.889578 0.950137 C\n0.889578 0.244917 0.450137 C\n0.755083 0.110422 0.049863 C\n0.973534 0.621343 0.816661 C\n0.378657 0.026466 0.683339 C\n0.026466 0.378657 0.183339 C\n0.621343 0.973534 0.316661 C\n0.060218 0.939782 0.750000 C\n0.939782 0.060218 0.250000 C\n0.295395 0.704605 0.750000 C\n0.704605 0.295395 0.250000 C\n0.073222 0.713191 0.434173 N\n0.286809 0.926778 0.065827 N\n0.926778 0.286809 0.565827 N\n0.713191 0.073222 0.934173 N\n0.854675 0.503552 0.854058 N\n0.496448 0.145325 0.645942 N\n0.145325 0.496448 0.145942 N\n0.503552 0.854675 0.354058 N\n0.991773 0.008227 0.750000 N\n0.008227 0.991773 0.250000 N\n0.363936 0.636064 0.750000 N\n0.636064 0.363936 0.250000 N\n0.741030 0.742477 0.505248 O\n0.257523 0.258970 0.994752 O\n0.258970 0.257523 0.494752 O\n0.742477 0.741030 0.005248 O\n",
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{
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"id": "mp-1353670",
"created_at": "2022-09-04T14:41:18.108368Z",
"structure_string": "Rb7 Th6 F32\n1.0\n9.793145 0.000000 0.000000\n-2.797574 9.388324 0.000000\n-2.809829 -3.762347 8.599598\nRb Th F\n7 6 32\ndirect\n0.683535 0.216774 0.076930 Rb\n0.077373 0.682493 0.217342 Rb\n0.217683 0.077278 0.683074 Rb\n0.316465 0.783226 0.923070 Rb\n0.922627 0.317507 0.782658 Rb\n0.782317 0.922722 0.316926 Rb\n0.000000 0.000000 0.000000 Rb\n0.541898 0.860853 0.618843 Th\n0.619422 0.541358 0.860711 Th\n0.861525 0.619362 0.542456 Th\n0.458102 0.139147 0.381157 Th\n0.380578 0.458642 0.139289 Th\n0.138475 0.380638 0.457544 Th\n0.445781 0.971024 0.781109 F\n0.782029 0.446078 0.972441 F\n0.973443 0.781464 0.447000 F\n0.554219 0.028976 0.218891 F\n0.217971 0.553922 0.027559 F\n0.026557 0.218536 0.553000 F\n0.754187 0.055350 0.820086 F\n0.823313 0.752774 0.054263 F\n0.054481 0.822740 0.754391 F\n0.245813 0.944650 0.179914 F\n0.176687 0.247226 0.945737 F\n0.945519 0.177260 0.245609 F\n0.641515 0.054838 0.522941 F\n0.524134 0.640401 0.054209 F\n0.056214 0.525100 0.641949 F\n0.358485 0.945162 0.477059 F\n0.475866 0.359599 0.945791 F\n0.943786 0.474900 0.358051 F\n0.700087 0.348443 0.457985 F\n0.457819 0.701648 0.346384 F\n0.347215 0.458619 0.702465 F\n0.299913 0.651557 0.542015 F\n0.542181 0.298352 0.653616 F\n0.652785 0.541381 0.297535 F\n0.173607 0.415099 0.232765 F\n0.233791 0.174733 0.414902 F\n0.413826 0.232502 0.173417 F\n0.826393 0.584901 0.767235 F\n0.766209 0.825267 0.585098 F\n0.586174 0.767498 0.826583 F\n0.412041 0.411300 0.409536 F\n0.587959 0.588700 0.590464 F\n",
"nsites": 45,
"nelements": 3,
"elements": [
"Rb",
"Th",
"F"
],
"chemical_system": "F-Rb-Th",
"density": 5.457269095947283,
"density_atomic": 0.05691465528592807,
"volume": 790.6575164854961,
"volume_molar": 10.581001904950398,
"formula_full": "Rb7 Th6 F32",
"formula_reduced": "Rb7Th6F32",
"formula_anonymous": "A6B7C32",
"energy": -292.43146733,
"energy_per_atom": -6.498477051777777,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -277.64746733,
"band_gap": 0.9809,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.0136003,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:15.508000Z",
"spacegroup": 148
}
]
}