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{
"id": "mp-759855",
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"structure_string": "Li3 V3 Fe3 P6 H6 O30\n1.0\n5.305109 0.000000 0.000000\n-2.556019 6.963572 0.000000\n-0.551544 -1.787971 14.608154\nLi V Fe P H O\n3 3 3 6 6 30\ndirect\n0.078609 0.489315 0.643319 Li\n0.587488 0.177269 0.021769 Li\n0.746180 0.155058 0.311060 Li\n0.333265 0.333211 0.833058 V\n0.666521 0.666684 0.166299 V\n0.999485 0.996731 0.501623 V\n0.334703 0.339679 0.334356 Fe\n0.666939 0.673183 0.668260 Fe\n0.997166 0.991359 0.997302 Fe\n0.019867 0.375196 0.150500 P\n0.312434 0.957383 0.182007 P\n0.354717 0.710100 0.484334 P\n0.642927 0.287320 0.516366 P\n0.690697 0.046541 0.816632 P\n0.975188 0.619139 0.849408 P\n0.045129 0.983811 0.332038 H\n0.288560 0.348837 0.001830 H\n0.376214 0.317232 0.664129 H\n0.643513 0.679333 0.335962 H\n0.689358 0.653233 0.996606 H\n0.977076 0.013017 0.670618 H\n0.068258 0.826453 0.897871 O\n0.032840 0.836926 0.213957 O\n0.148972 0.806866 0.457700 O\n0.300959 0.971809 0.078878 O\n0.031326 0.360813 0.253831 O\n0.184553 0.524805 0.875703 O\n0.366537 0.696834 0.587885 O\n0.043828 0.092810 0.376501 O\n0.265037 0.506138 0.432038 O\n0.299798 0.496476 0.118955 O\n0.287524 0.239364 0.957194 O\n0.527825 0.870086 0.211020 O\n0.378932 0.427023 0.709186 O\n0.597962 0.839152 0.768354 O\n0.634743 0.832035 0.452113 O\n0.363827 0.171989 0.550848 O\n0.411379 0.160446 0.237509 O\n0.602870 0.572083 0.285749 O\n0.481577 0.141331 0.790677 O\n0.730869 0.760873 0.047003 O\n0.697363 0.502997 0.885156 O\n0.743694 0.493489 0.568149 O\n0.934093 0.905115 0.620163 O\n0.617631 0.282465 0.411727 O\n0.804759 0.463050 0.121950 O\n0.947946 0.613377 0.744526 O\n0.717376 0.052065 0.921476 O\n0.860421 0.201837 0.545224 O\n0.968886 0.162948 0.781201 O\n0.921820 0.172484 0.095208 O\n",
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"formula_full": "Li3 V3 Fe3 P6 H6 O30",
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},
{
"id": "mp-1173427",
"created_at": "2022-09-04T14:42:29.162310Z",
"structure_string": "P4 H52 Au2 C18 Cl6 O8\n1.0\n6.728102 -9.244576 0.000000\n6.728102 9.244576 0.000000\n0.000000 0.000000 9.393783\nP H Au C Cl O\n4 52 2 18 6 8\ndirect\n0.296399 0.983997 0.249918 P\n0.016003 0.703601 0.249918 P\n0.703601 0.016003 0.749918 P\n0.983997 0.296399 0.749918 P\n0.666001 0.982532 0.000307 H\n0.017468 0.333999 0.000307 H\n0.847442 0.681835 0.082208 H\n0.318165 0.152558 0.082208 H\n0.885038 0.542070 0.104073 H\n0.457930 0.114962 0.104073 H\n0.358434 0.814259 0.154663 H\n0.867969 0.954331 0.155247 H\n0.185741 0.641566 0.154663 H\n0.045669 0.132031 0.155247 H\n0.479257 0.923200 0.250049 H\n0.825532 0.811669 0.250147 H\n0.188331 0.174468 0.250147 H\n0.076800 0.520743 0.250049 H\n0.185579 0.641597 0.345411 H\n0.867902 0.954383 0.344456 H\n0.358403 0.814421 0.345411 H\n0.045617 0.132098 0.344456 H\n0.546720 0.453279 0.372185 H\n0.885147 0.542101 0.395897 H\n0.457899 0.114853 0.395897 H\n0.847443 0.681966 0.417269 H\n0.318034 0.152557 0.417269 H\n0.457597 0.542403 0.456081 H\n0.665869 0.982538 0.499632 H\n0.017462 0.334131 0.499632 H\n0.982532 0.666001 0.500307 H\n0.333999 0.017468 0.500307 H\n0.681835 0.847442 0.582208 H\n0.152558 0.318165 0.582208 H\n0.542070 0.885038 0.604073 H\n0.114962 0.457930 0.604073 H\n0.641566 0.185741 0.654663 H\n0.954331 0.867969 0.655247 H\n0.814259 0.358434 0.654663 H\n0.132031 0.045669 0.655247 H\n0.811669 0.825532 0.750147 H\n0.520743 0.076800 0.750049 H\n0.923200 0.479257 0.750049 H\n0.174468 0.188331 0.750147 H\n0.641597 0.185579 0.845411 H\n0.954383 0.867902 0.844456 H\n0.814421 0.358403 0.845411 H\n0.132098 0.045617 0.844456 H\n0.453279 0.546720 0.872185 H\n0.542101 0.885147 0.895897 H\n0.114853 0.457899 0.895897 H\n0.681966 0.847443 0.917269 H\n0.152557 0.318034 0.917269 H\n0.542403 0.457597 0.956081 H\n0.982538 0.665869 0.999632 H\n0.334131 0.017462 0.999632 H\n0.075997 0.924003 0.249913 Au\n0.924003 0.075997 0.749913 Au\n0.923049 0.642448 0.093947 C\n0.357552 0.076951 0.093947 C\n0.127752 0.619551 0.249972 C\n0.886148 0.906774 0.249888 C\n0.380449 0.872248 0.249972 C\n0.093226 0.113852 0.249888 C\n0.488125 0.511875 0.356394 C\n0.923058 0.642500 0.405977 C\n0.357500 0.076942 0.405977 C\n0.642448 0.923049 0.593947 C\n0.076951 0.357552 0.593947 C\n0.906774 0.886148 0.749888 C\n0.619551 0.127752 0.749972 C\n0.872248 0.380449 0.749972 C\n0.113852 0.093226 0.749888 C\n0.511875 0.488125 0.856394 C\n0.642500 0.923058 0.905977 C\n0.076942 0.357500 0.905977 C\n0.574171 0.645337 0.261591 Cl\n0.723906 0.276094 0.249790 Cl\n0.354663 0.425829 0.261591 Cl\n0.425829 0.354663 0.761591 Cl\n0.276094 0.723906 0.749790 Cl\n0.645337 0.574171 0.761591 Cl\n0.678805 0.321195 0.121328 O\n0.680221 0.141132 0.250689 O\n0.858868 0.319779 0.250689 O\n0.677551 0.322449 0.376326 O\n0.321195 0.678805 0.621328 O\n0.319779 0.858868 0.750689 O\n0.141132 0.680221 0.750689 O\n0.322449 0.677551 0.876326 O\n",
"nsites": 90,
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"elements": [
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"Au",
"C",
"Cl",
"O"
],
"chemical_system": "Au-C-Cl-H-O-P",
"density": 1.6016939015760192,
"density_atomic": 0.0770180335998195,
"volume": 1168.5574896346213,
"volume_molar": 7.819130765257701,
"formula_full": "P4 H52 Au2 C18 Cl6 O8",
"formula_reduced": "P2H26AuC9Cl3O4",
"formula_anonymous": "AB2C3D4E9F26",
"energy": -447.21812736,
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"updated_at": "2021-11-28T01:35:47.240000Z",
"spacegroup": 36
},
{
"id": "mp-772307",
"created_at": "2022-09-04T14:42:29.175900Z",
"structure_string": "Na2 Li10 Mn4 P4 C4 O28\n1.0\n6.634612 0.000000 0.000000\n-0.067052 8.656214 0.000000\n-0.014140 -0.270257 9.982267\nNa Li Mn P C O\n2 10 4 4 4 28\ndirect\n0.253239 0.084129 0.123117 Na\n0.997934 0.250245 0.874103 Na\n0.256909 0.080237 0.622840 Li\n0.020140 0.263332 0.384815 Li\n0.478470 0.264749 0.386280 Li\n0.482436 0.266488 0.881667 Li\n0.520045 0.735151 0.115556 Li\n0.980176 0.734759 0.114836 Li\n0.515676 0.738311 0.616918 Li\n0.984661 0.739401 0.617100 Li\n0.749472 0.916054 0.375225 Li\n0.741935 0.914152 0.874616 Li\n0.746721 0.358216 0.115296 Mn\n0.748874 0.356177 0.609902 Mn\n0.250470 0.647748 0.388048 Mn\n0.249473 0.643594 0.887583 Mn\n0.249782 0.413644 0.150486 P\n0.254441 0.407255 0.645643 P\n0.750291 0.594726 0.353636 P\n0.745431 0.594711 0.852816 P\n0.749385 0.042318 0.134828 C\n0.747999 0.041910 0.632999 C\n0.250086 0.957988 0.371433 C\n0.258408 0.946962 0.859045 C\n0.248111 0.106940 0.355644 O\n0.275838 0.095144 0.842838 O\n0.750444 0.088780 0.012235 O\n0.749592 0.089043 0.511164 O\n0.746480 0.142124 0.234262 O\n0.744115 0.141396 0.732842 O\n0.060979 0.322422 0.101532 O\n0.432412 0.321235 0.094840 O\n0.065067 0.311877 0.600303 O\n0.434311 0.311836 0.589197 O\n0.254562 0.416345 0.307404 O\n0.750438 0.423644 0.399169 O\n0.267162 0.415997 0.801864 O\n0.732764 0.426658 0.902581 O\n0.251332 0.584300 0.104568 O\n0.749623 0.588949 0.196746 O\n0.251233 0.576322 0.597119 O\n0.748945 0.585517 0.695946 O\n0.566832 0.688729 0.406126 O\n0.935251 0.689005 0.406642 O\n0.566269 0.696004 0.902451 O\n0.933945 0.684239 0.906397 O\n0.250348 0.863868 0.267975 O\n0.247493 0.854810 0.754086 O\n0.252029 0.903510 0.491260 O\n0.251016 0.889245 0.977173 O\n0.750817 0.895132 0.160162 O\n0.750137 0.894675 0.658687 O\n",
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],
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"formula_full": "Na2 Li10 Mn4 P4 C4 O28",
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{
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"structure_string": "Sr4 Ca2 Tl1 Cu4 Pb1 O14\n1.0\n-2.687366 2.687366 12.253198\n2.687366 -2.687366 12.253198\n2.687366 2.687366 -12.253198\nSr Ca Tl Cu Pb O\n4 2 1 4 1 14\ndirect\n0.392409 0.892409 0.500000 Sr\n0.892409 0.392409 0.500000 Sr\n0.107591 0.607591 0.500000 Sr\n0.607591 0.107591 0.500000 Sr\n0.250000 0.750000 0.500000 Ca\n0.750000 0.250000 0.500000 Ca\n0.500000 0.500000 0.000000 Tl\n0.822262 0.822262 0.000000 Cu\n0.320435 0.320435 0.000000 Cu\n0.679565 0.679565 0.000000 Cu\n0.177738 0.177738 0.000000 Cu\n0.000000 0.000000 0.000000 Pb\n0.065302 0.065302 0.500640 O\n0.564662 0.564662 0.499360 O\n0.065302 0.564662 0.000000 O\n0.564662 0.065302 0.000000 O\n0.934698 0.934698 0.499360 O\n0.435338 0.435338 0.500640 O\n0.934698 0.435338 0.000000 O\n0.435338 0.934698 0.000000 O\n0.912880 0.912880 0.000000 O\n0.415060 0.415060 0.000000 O\n0.584940 0.584940 0.000000 O\n0.087120 0.087120 0.000000 O\n0.000000 0.500000 0.500000 O\n0.500000 0.000000 0.500000 O\n",
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{
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"structure_string": "K8 H8 C12 S8 O28 F24\n1.0\n11.134591 0.000000 0.000000\n0.000000 6.053000 0.000000\n0.000000 3.138874 17.669626\nK H C S O F\n8 8 12 8 28 24\ndirect\n0.590926 0.869728 0.848657 K\n0.909074 0.869728 0.348657 K\n0.409074 0.130272 0.151343 K\n0.090926 0.130272 0.651343 K\n0.817350 0.699132 0.619016 K\n0.682650 0.699132 0.119016 K\n0.182650 0.300868 0.380984 K\n0.317350 0.300868 0.880984 K\n0.799500 0.030541 0.723126 H\n0.700500 0.030541 0.223126 H\n0.200500 0.969459 0.276874 H\n0.299500 0.969459 0.776874 H\n0.679228 0.144438 0.692292 H\n0.820772 0.144438 0.192292 H\n0.320772 0.855562 0.307708 H\n0.179228 0.855562 0.807708 H\n0.380981 0.497767 0.641661 C\n0.119019 0.497767 0.141661 C\n0.619019 0.502233 0.358339 C\n0.880981 0.502233 0.858339 C\n0.304679 0.792326 0.521863 C\n0.195321 0.792326 0.021863 C\n0.695321 0.207674 0.478137 C\n0.804679 0.207674 0.978137 C\n0.372169 0.746240 0.599966 C\n0.127831 0.746240 0.099966 C\n0.627831 0.253760 0.400034 C\n0.872169 0.253760 0.900034 C\n0.494632 0.441744 0.720769 S\n0.005368 0.441744 0.220769 S\n0.505368 0.558256 0.279231 S\n0.994632 0.558256 0.779231 S\n0.146029 0.689785 0.513625 S\n0.353971 0.689785 0.013625 S\n0.853971 0.310215 0.486375 S\n0.646029 0.310215 0.986375 S\n0.464270 0.607580 0.768086 O\n0.035730 0.607580 0.268086 O\n0.535730 0.392420 0.231914 O\n0.964270 0.392420 0.731914 O\n0.611968 0.465348 0.684296 O\n0.888032 0.465348 0.184296 O\n0.388032 0.534652 0.315704 O\n0.111968 0.534652 0.815704 O\n0.465200 0.210535 0.755997 O\n0.034800 0.210535 0.255997 O\n0.534800 0.789465 0.244003 O\n0.965200 0.789465 0.744003 O\n0.157608 0.445675 0.522205 O\n0.342392 0.445675 0.022205 O\n0.842392 0.554325 0.477795 O\n0.657608 0.554325 0.977795 O\n0.079873 0.768038 0.574176 O\n0.420127 0.768038 0.074176 O\n0.920127 0.231962 0.425824 O\n0.579873 0.231962 0.925824 O\n0.115683 0.799618 0.436713 O\n0.384317 0.799618 0.936713 O\n0.884317 0.200382 0.563287 O\n0.615683 0.200382 0.063287 O\n0.717336 0.998303 0.709196 O\n0.782664 0.998303 0.209196 O\n0.282664 0.001697 0.290804 O\n0.217336 0.001697 0.790804 O\n0.270704 0.437670 0.673759 F\n0.229296 0.437670 0.173759 F\n0.729296 0.562330 0.326241 F\n0.770704 0.562330 0.826241 F\n0.406245 0.360874 0.591039 F\n0.093755 0.360874 0.091039 F\n0.593755 0.639126 0.408961 F\n0.906245 0.639126 0.908961 F\n0.315807 0.868886 0.647347 F\n0.184193 0.868886 0.147347 F\n0.684193 0.131114 0.352653 F\n0.815807 0.131114 0.852653 F\n0.485946 0.829585 0.586753 F\n0.014054 0.829585 0.086753 F\n0.514054 0.170415 0.413247 F\n0.985946 0.170415 0.913247 F\n0.300580 0.023671 0.502014 F\n0.199420 0.023671 0.002014 F\n0.699420 0.976329 0.497986 F\n0.800580 0.976329 0.997986 F\n0.372650 0.712295 0.469333 F\n0.127350 0.712295 0.969333 F\n0.627350 0.287705 0.530667 F\n0.872650 0.287705 0.030667 F\n",
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{
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"structure_string": "Li4 Mn2 V2 P4 O16 F4\n1.0\n5.312183 0.000000 0.000000\n-2.559165 7.132228 0.000000\n-1.335774 -3.390052 9.877471\nLi Mn V P O F\n4 2 2 4 16 4\ndirect\n0.537459 0.620958 0.809765 Li\n0.034342 0.116917 0.306845 Li\n0.965658 0.883083 0.693155 Li\n0.462541 0.379042 0.190235 Li\n0.000000 0.000000 0.000000 Mn\n0.500000 0.000000 0.500000 Mn\n0.500000 0.500000 0.500000 V\n0.000000 0.500000 0.000000 V\n0.502018 0.052934 0.820927 P\n0.003306 0.558991 0.321617 P\n0.996694 0.441009 0.678383 P\n0.497982 0.947066 0.179073 P\n0.700674 0.944359 0.830895 O\n0.203400 0.450470 0.331768 O\n0.656544 0.280778 0.897300 O\n0.368329 0.013083 0.670833 O\n0.142104 0.782150 0.392844 O\n0.874807 0.512535 0.166358 O\n0.249075 0.967198 0.875363 O\n0.744904 0.465374 0.372431 O\n0.255096 0.534626 0.627569 O\n0.750925 0.032802 0.124637 O\n0.125193 0.487465 0.833642 O\n0.857896 0.217850 0.607156 O\n0.631671 0.986917 0.329167 O\n0.343456 0.719222 0.102700 O\n0.796600 0.549530 0.668232 O\n0.299326 0.055641 0.169105 O\n0.832546 0.677592 0.963000 F\n0.331997 0.212183 0.461791 F\n0.668003 0.787817 0.538209 F\n0.167454 0.322408 0.037000 F\n",
"nsites": 32,
"nelements": 6,
"elements": [
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"Mn",
"V",
"P",
"O",
"F"
],
"chemical_system": "F-Li-Mn-O-P-V",
"density": 3.085610601595166,
"density_atomic": 0.08550784657032856,
"volume": 374.2346613030491,
"volume_molar": 7.042793148868397,
"formula_full": "Li4 Mn2 V2 P4 O16 F4",
"formula_reduced": "Li2MnVP2(O4F)2",
"formula_anonymous": "ABC2D2E2F8",
"energy": -239.99620262,
"energy_per_atom": -7.499881331875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -220.42020262,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.0002821,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:51.969000Z",
"spacegroup": 2
},
{
"id": "mp-695900",
"created_at": "2022-09-04T14:42:21.413291Z",
"structure_string": "Sb4 H4 C4 S4 O12 F32\n1.0\n9.708550 0.000000 0.000000\n0.000000 8.843897 0.000000\n0.000000 3.562524 10.225426\nSb H C S O F\n4 4 4 4 12 32\ndirect\n0.671729 0.741321 0.919772 Sb\n0.171729 0.258679 0.580228 Sb\n0.328271 0.258679 0.080228 Sb\n0.828271 0.741321 0.419772 Sb\n0.003322 0.434129 0.786017 H\n0.503322 0.565871 0.713983 H\n0.996678 0.565871 0.213983 H\n0.496678 0.434129 0.286017 H\n0.837061 0.201903 0.014329 C\n0.337061 0.798097 0.485671 C\n0.162939 0.798097 0.985671 C\n0.662939 0.201903 0.514329 C\n0.810072 0.408022 0.888533 S\n0.310072 0.591978 0.611467 S\n0.189928 0.591978 0.111467 S\n0.689928 0.408022 0.388533 S\n0.958987 0.471166 0.855227 O\n0.458987 0.528834 0.644773 O\n0.041013 0.528834 0.144773 O\n0.541013 0.471166 0.355227 O\n0.753064 0.499770 0.969332 O\n0.253064 0.500230 0.530668 O\n0.246936 0.500230 0.030668 O\n0.746936 0.499770 0.469332 O\n0.732633 0.396585 0.779779 O\n0.232633 0.603415 0.720221 O\n0.267367 0.603415 0.220221 O\n0.767367 0.396585 0.279779 O\n0.801551 0.797315 0.780975 F\n0.301551 0.202685 0.719025 F\n0.198449 0.202685 0.219025 F\n0.698449 0.797315 0.280975 F\n0.807886 0.764051 0.038350 F\n0.307886 0.235949 0.461650 F\n0.192114 0.235949 0.961650 F\n0.692114 0.764051 0.538350 F\n0.599643 0.950511 0.878276 F\n0.099643 0.049489 0.621724 F\n0.400357 0.049489 0.121724 F\n0.900357 0.950511 0.378276 F\n0.547648 0.648724 0.060027 F\n0.047648 0.351276 0.439973 F\n0.452352 0.351276 0.939973 F\n0.952352 0.648724 0.560027 F\n0.542610 0.683668 0.805611 F\n0.042610 0.316332 0.694389 F\n0.457390 0.316332 0.194389 F\n0.957390 0.683668 0.305611 F\n0.717659 0.148456 0.073947 F\n0.217659 0.851544 0.426053 F\n0.282341 0.851544 0.926053 F\n0.782341 0.148456 0.573947 F\n0.881127 0.108627 0.946387 F\n0.381127 0.891373 0.553613 F\n0.118873 0.891373 0.053613 F\n0.618873 0.108627 0.446387 F\n0.931651 0.209543 0.101519 F\n0.431651 0.790457 0.398481 F\n0.068349 0.790457 0.898481 F\n0.568349 0.209543 0.601519 F\n",
"nsites": 60,
"nelements": 6,
"elements": [
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"H",
"C",
"S",
"O",
"F"
],
"chemical_system": "C-F-H-O-S-Sb",
"density": 2.7751941455248397,
"density_atomic": 0.06833949932150916,
"volume": 877.9695578061633,
"volume_molar": 8.812093766839453,
"formula_full": "Sb4 H4 C4 S4 O12 F32",
"formula_reduced": "SbHCSO3F8",
"formula_anonymous": "ABCDE3F8",
"energy": -326.64818836,
"energy_per_atom": -5.444136472666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -303.62018836,
"band_gap": 4.5118,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003723,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:46.330000Z",
"spacegroup": 14
}
]
}