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{
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"results": [
{
"id": "mp-1189071",
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{
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},
{
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"structure_string": "Li4 Si4 O10\n1.0\n2.943839 -7.399503 0.000000\n2.943839 7.399503 0.000000\n0.000000 0.000000 4.842834\nLi Si O\n4 4 10\ndirect\n0.095026 0.210557 0.596548 Li\n0.210557 0.095026 0.096548 Li\n0.789443 0.904974 0.096548 Li\n0.904974 0.789443 0.596548 Li\n0.196135 0.492629 0.093281 Si\n0.803865 0.507371 0.093281 Si\n0.507371 0.803865 0.593281 Si\n0.492629 0.196135 0.593281 Si\n0.759284 0.902701 0.501032 O\n0.902701 0.759284 0.001032 O\n0.500000 0.000000 0.537193 O\n0.240716 0.097299 0.501032 O\n0.000000 0.500000 0.037193 O\n0.545668 0.270388 0.927087 O\n0.270388 0.545668 0.427087 O\n0.729612 0.454332 0.427087 O\n0.454332 0.729612 0.927087 O\n0.097299 0.240716 0.001032 O\n",
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},
{
"id": "mp-1188078",
"created_at": "2022-09-04T14:48:02.069056Z",
"structure_string": "Tb1 Mg149\n1.0\n13.849877 -7.996234 0.000000\n0.000000 15.992468 0.000000\n0.000000 -0.000000 15.621671\nTb Mg\n1 149\ndirect\n0.000000 0.000000 -0.000000 Tb\n0.600052 0.200104 -0.000000 Mg\n0.799409 0.200591 -0.000000 Mg\n0.401181 0.200591 -0.000000 Mg\n0.202060 0.204972 -0.000000 Mg\n0.002912 0.204972 -0.000000 Mg\n0.000158 0.400173 -0.000000 Mg\n0.400015 0.400173 -0.000000 Mg\n0.799896 0.399949 -0.000000 Mg\n0.600052 0.399949 -0.000000 Mg\n0.201580 0.403159 -0.000000 Mg\n0.799409 0.598819 -0.000000 Mg\n0.000158 0.599985 -0.000000 Mg\n0.599828 0.599986 -0.000000 Mg\n0.399745 0.600255 -0.000000 Mg\n0.200510 0.600255 -0.000000 Mg\n0.596841 0.798420 -0.000000 Mg\n0.201580 0.798421 -0.000000 Mg\n0.795028 0.797940 -0.000000 Mg\n0.002912 0.797940 -0.000000 Mg\n0.399745 0.799490 -0.000000 Mg\n0.202060 0.997088 -0.000000 Mg\n0.795028 0.997088 -0.000000 Mg\n0.400015 0.999842 -0.000000 Mg\n0.599828 0.999842 -0.000000 Mg\n0.263833 0.131916 0.164637 Mg\n0.868084 0.131916 0.164637 Mg\n0.868084 0.736167 0.164637 Mg\n0.666667 0.333333 0.166107 Mg\n0.465598 0.132966 0.166517 Mg\n0.667367 0.132966 0.166517 Mg\n0.465598 0.332633 0.166517 Mg\n0.867034 0.332634 0.166517 Mg\n0.667367 0.534401 0.166517 Mg\n0.867034 0.534401 0.166517 Mg\n0.066711 0.533355 0.167268 Mg\n0.466645 0.533355 0.167268 Mg\n0.466645 0.933289 0.167268 Mg\n0.267146 0.534293 0.167348 Mg\n0.465707 0.732853 0.167348 Mg\n0.267146 0.732854 0.167348 Mg\n0.267594 0.335615 0.167675 Mg\n0.068020 0.335615 0.167675 Mg\n0.664385 0.732406 0.167675 Mg\n0.068020 0.732406 0.167675 Mg\n0.664385 0.931980 0.167675 Mg\n0.267594 0.931980 0.167675 Mg\n0.067952 0.135905 0.169659 Mg\n0.864095 0.932048 0.169659 Mg\n0.067952 0.932048 0.169659 Mg\n0.399708 0.199853 0.332807 Mg\n0.800147 0.199854 0.332807 Mg\n0.800147 0.600292 0.332807 Mg\n0.599990 0.199980 0.332769 Mg\n0.800020 0.400010 0.332769 Mg\n0.599990 0.400010 0.332769 Mg\n0.799441 0.000008 0.333462 Mg\n0.200568 0.000009 0.333462 Mg\n0.200568 0.200560 0.333462 Mg\n0.999991 0.200560 0.333462 Mg\n0.999991 0.799431 0.333462 Mg\n0.799441 0.799432 0.333462 Mg\n0.400461 0.000186 0.333757 Mg\n0.599726 0.000187 0.333757 Mg\n0.400461 0.400274 0.333757 Mg\n0.999814 0.400275 0.333757 Mg\n0.999814 0.599539 0.333757 Mg\n0.599726 0.599539 0.333757 Mg\n0.400074 0.599926 0.333692 Mg\n0.199853 0.599926 0.333692 Mg\n0.400074 0.800147 0.333692 Mg\n0.200218 0.400439 0.334138 Mg\n0.599561 0.799781 0.334138 Mg\n0.200218 0.799781 0.334138 Mg\n0.000000 0.000000 0.334656 Mg\n0.866429 0.133571 0.500000 Mg\n0.267142 0.133571 0.500000 Mg\n0.066799 0.133599 0.500000 Mg\n0.667124 0.134151 0.500000 Mg\n0.467028 0.134151 0.500000 Mg\n0.865848 0.332876 0.500000 Mg\n0.467028 0.332876 0.500000 Mg\n0.666667 0.333333 0.500000 Mg\n0.266770 0.333598 0.500000 Mg\n0.066828 0.333598 0.500000 Mg\n0.865848 0.532972 0.500000 Mg\n0.667124 0.532973 0.500000 Mg\n0.066076 0.533038 0.500000 Mg\n0.466962 0.533038 0.500000 Mg\n0.266770 0.533539 0.500000 Mg\n0.866429 0.732858 0.500000 Mg\n0.066828 0.733229 0.500000 Mg\n0.666402 0.733229 0.500000 Mg\n0.466461 0.733230 0.500000 Mg\n0.266770 0.733230 0.500000 Mg\n0.866401 0.933200 0.500000 Mg\n0.066799 0.933200 0.500000 Mg\n0.266770 0.933172 0.500000 Mg\n0.666402 0.933172 0.500000 Mg\n0.466962 0.933923 0.500000 Mg\n0.000000 0.000000 0.665344 Mg\n0.200218 0.400439 0.665862 Mg\n0.599561 0.799781 0.665862 Mg\n0.200218 0.799781 0.665862 Mg\n0.400074 0.599926 0.666308 Mg\n0.199853 0.599926 0.666308 Mg\n0.400074 0.800147 0.666308 Mg\n0.400461 0.000186 0.666243 Mg\n0.599726 0.000187 0.666243 Mg\n0.400461 0.400274 0.666243 Mg\n0.999814 0.400275 0.666243 Mg\n0.999814 0.599539 0.666243 Mg\n0.599726 0.599539 0.666243 Mg\n0.799441 0.000008 0.666538 Mg\n0.200568 0.000009 0.666538 Mg\n0.200568 0.200560 0.666538 Mg\n0.999991 0.200560 0.666538 Mg\n0.999991 0.799431 0.666538 Mg\n0.799441 0.799432 0.666538 Mg\n0.599990 0.199980 0.667231 Mg\n0.800020 0.400010 0.667231 Mg\n0.599990 0.400010 0.667231 Mg\n0.399708 0.199853 0.667193 Mg\n0.800147 0.199854 0.667193 Mg\n0.800147 0.600292 0.667193 Mg\n0.067952 0.135905 0.830341 Mg\n0.864095 0.932048 0.830341 Mg\n0.067952 0.932048 0.830341 Mg\n0.267594 0.335615 0.832325 Mg\n0.068020 0.335615 0.832325 Mg\n0.664385 0.732406 0.832325 Mg\n0.068020 0.732406 0.832325 Mg\n0.664385 0.931980 0.832325 Mg\n0.267594 0.931980 0.832325 Mg\n0.267146 0.534293 0.832652 Mg\n0.465707 0.732853 0.832652 Mg\n0.267146 0.732854 0.832652 Mg\n0.066711 0.533355 0.832732 Mg\n0.466645 0.533355 0.832732 Mg\n0.466645 0.933289 0.832732 Mg\n0.465598 0.132966 0.833483 Mg\n0.667367 0.132966 0.833483 Mg\n0.465598 0.332633 0.833483 Mg\n0.867034 0.332634 0.833483 Mg\n0.667367 0.534401 0.833483 Mg\n0.867034 0.534401 0.833483 Mg\n0.666667 0.333333 0.833893 Mg\n0.263833 0.131916 0.835363 Mg\n0.868084 0.131916 0.835363 Mg\n0.868084 0.736167 0.835363 Mg\n",
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{
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{
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{
"id": "mp-600165",
"created_at": "2022-09-04T14:48:02.297012Z",
"structure_string": "Fe4 H96 C32 N8 Cl16\n1.0\n9.165871 0.000000 0.000000\n0.000000 12.543092 0.000000\n0.000000 0.000000 15.637046\nFe H C N Cl\n4 96 32 8 16\ndirect\n0.750000 0.255633 0.093040 Fe\n0.250000 0.244367 0.593040 Fe\n0.250000 0.744367 0.906960 Fe\n0.750000 0.755633 0.406960 Fe\n0.652361 0.604865 0.732219 H\n0.848552 0.859925 0.976294 H\n0.520411 0.857398 0.112548 H\n0.884357 0.977112 0.142892 H\n0.623018 0.361510 0.289327 H\n0.652361 0.104865 0.767781 H\n0.384357 0.022888 0.857108 H\n0.123018 0.138490 0.789327 H\n0.609803 0.880362 0.707746 H\n0.125212 0.593871 0.095083 H\n0.348188 0.795856 0.565578 H\n0.348188 0.295856 0.934422 H\n0.152361 0.895135 0.232219 H\n0.376982 0.638490 0.710673 H\n0.874788 0.906129 0.595083 H\n0.020411 0.642602 0.612548 H\n0.518920 0.493016 0.838361 H\n0.151448 0.140075 0.023706 H\n0.847827 0.148601 0.621167 H\n0.374788 0.093871 0.404917 H\n0.750000 0.203578 0.334460 H\n0.884357 0.477112 0.357108 H\n0.750000 0.066215 0.545005 H\n0.151448 0.640075 0.476294 H\n0.750000 0.991282 0.808994 H\n0.125212 0.093871 0.404917 H\n0.874788 0.406129 0.904917 H\n0.348552 0.640075 0.476294 H\n0.848552 0.359925 0.523706 H\n0.652173 0.148601 0.621167 H\n0.250000 0.796422 0.665540 H\n0.115643 0.522888 0.642892 H\n0.652173 0.648601 0.878833 H\n0.347827 0.351399 0.121167 H\n0.750000 0.703578 0.165540 H\n0.981080 0.993016 0.661639 H\n0.250000 0.433785 0.045005 H\n0.981080 0.493016 0.838361 H\n0.609803 0.380362 0.792254 H\n0.250000 0.296422 0.834460 H\n0.651812 0.704144 0.065578 H\n0.152173 0.351399 0.121167 H\n0.347639 0.395135 0.267781 H\n0.481080 0.006984 0.338361 H\n0.020411 0.142602 0.887452 H\n0.347639 0.895135 0.232219 H\n0.152361 0.395135 0.267781 H\n0.109803 0.619638 0.207746 H\n0.890197 0.880362 0.707746 H\n0.615643 0.977112 0.142892 H\n0.623018 0.861510 0.210673 H\n0.250000 0.522453 0.507662 H\n0.520411 0.357398 0.387452 H\n0.876982 0.861510 0.210673 H\n0.250000 0.933785 0.454995 H\n0.250000 0.008718 0.191006 H\n0.615643 0.477112 0.357108 H\n0.018920 0.506984 0.161639 H\n0.651448 0.859925 0.976294 H\n0.651812 0.204144 0.434422 H\n0.481080 0.506984 0.161639 H\n0.848188 0.204144 0.434422 H\n0.979589 0.357398 0.387452 H\n0.123018 0.638490 0.710673 H\n0.518920 0.993016 0.661639 H\n0.376982 0.138490 0.789327 H\n0.651448 0.359925 0.523706 H\n0.750000 0.566215 0.954995 H\n0.847639 0.104865 0.767781 H\n0.479589 0.142602 0.887452 H\n0.847827 0.648601 0.878833 H\n0.625212 0.406129 0.904917 H\n0.390197 0.119638 0.292254 H\n0.109803 0.119638 0.292254 H\n0.750000 0.491282 0.691006 H\n0.018920 0.006984 0.338361 H\n0.151812 0.795856 0.565578 H\n0.847639 0.604865 0.732219 H\n0.479589 0.642602 0.612548 H\n0.151812 0.295856 0.934422 H\n0.348552 0.140075 0.023706 H\n0.890197 0.380362 0.792254 H\n0.876982 0.361510 0.289327 H\n0.625212 0.906129 0.595083 H\n0.250000 0.508718 0.308994 H\n0.250000 0.022453 0.992338 H\n0.390197 0.619638 0.207746 H\n0.152173 0.851399 0.378833 H\n0.848188 0.704144 0.065578 H\n0.115643 0.022888 0.857108 H\n0.979589 0.857398 0.112548 H\n0.750000 0.477547 0.492338 H\n0.347827 0.851399 0.378833 H\n0.750000 0.977547 0.007662 H\n0.374788 0.593871 0.095083 H\n0.384357 0.522888 0.642892 H\n0.616218 0.442387 0.841550 C\n0.382837 0.610202 0.644504 C\n0.883782 0.942387 0.658450 C\n0.383782 0.557613 0.158450 C\n0.250000 0.444893 0.261313 C\n0.250000 0.109719 0.992021 C\n0.750000 0.555107 0.738687 C\n0.250000 0.268793 0.901125 C\n0.750000 0.055107 0.761313 C\n0.250000 0.899804 0.390229 C\n0.617163 0.889798 0.144504 C\n0.117163 0.610202 0.644504 C\n0.250000 0.609719 0.507979 C\n0.750000 0.100196 0.609771 C\n0.882837 0.389798 0.355496 C\n0.250000 0.768793 0.598875 C\n0.117163 0.110202 0.855496 C\n0.616218 0.942387 0.658450 C\n0.750000 0.890281 0.007979 C\n0.750000 0.600196 0.890229 C\n0.750000 0.731207 0.098875 C\n0.250000 0.399804 0.109771 C\n0.883782 0.442387 0.841550 C\n0.882837 0.889798 0.144504 C\n0.382837 0.110202 0.855496 C\n0.750000 0.231207 0.401125 C\n0.116218 0.057613 0.341550 C\n0.116218 0.557613 0.158450 C\n0.750000 0.390281 0.492021 C\n0.617163 0.389798 0.355496 C\n0.383782 0.057613 0.341550 C\n0.250000 0.944893 0.238687 C\n0.750000 0.850743 0.098662 N\n0.750000 0.509363 0.827467 N\n0.250000 0.149257 0.901338 N\n0.750000 0.009363 0.672533 N\n0.250000 0.990637 0.327467 N\n0.250000 0.649257 0.598662 N\n0.750000 0.350743 0.401338 N\n0.250000 0.490637 0.172533 N\n0.250000 0.314584 0.459894 Cl\n0.456869 0.800236 0.841515 Cl\n0.043131 0.300236 0.658485 Cl\n0.250000 0.564660 0.903025 Cl\n0.956869 0.699764 0.341515 Cl\n0.543131 0.699764 0.341515 Cl\n0.750000 0.685416 0.540106 Cl\n0.456869 0.300236 0.658485 Cl\n0.043131 0.800236 0.841515 Cl\n0.750000 0.935340 0.403025 Cl\n0.750000 0.185416 0.959894 Cl\n0.250000 0.064660 0.596975 Cl\n0.956869 0.199764 0.158485 Cl\n0.543131 0.199764 0.158485 Cl\n0.750000 0.435340 0.096975 Cl\n0.250000 0.814584 0.040106 Cl\n",
"nsites": 156,
"nelements": 5,
"elements": [
"Fe",
"H",
"C",
"N",
"Cl"
],
"chemical_system": "C-Cl-Fe-H-N",
"density": 1.2781594728786971,
"density_atomic": 0.08677438336731953,
"volume": 1797.7655841084527,
"volume_molar": 6.939998333964564,
"formula_full": "Fe4 H96 C32 N8 Cl16",
"formula_reduced": "FeH24C8(NCl2)2",
"formula_anonymous": "AB2C4D8E24",
"energy": -799.87014514,
"energy_per_atom": -5.12737272525641,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -787.15814514,
"band_gap": 2.4297,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0582884,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:22.192000Z",
"spacegroup": 62
}
]
}