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{
"id": "mp-722686",
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"structure_string": "Si4 H40 C8 N16 O8 F24\n1.0\n8.290001 0.000000 0.000000\n0.000000 9.225988 0.000000\n0.000000 0.000000 12.733602\nSi H C N O F\n4 40 8 16 8 24\ndirect\n0.000000 0.500000 0.500000 Si\n0.500000 0.000000 0.500000 Si\n0.500000 0.500000 0.000000 Si\n0.000000 0.000000 0.000000 Si\n0.586998 0.734512 0.665537 H\n0.913002 0.234512 0.334463 H\n0.086998 0.265488 0.834463 H\n0.413002 0.765488 0.165537 H\n0.413002 0.265488 0.334463 H\n0.086998 0.765488 0.665537 H\n0.913002 0.734512 0.165537 H\n0.586998 0.234512 0.834463 H\n0.745313 0.610006 0.651931 H\n0.754687 0.110006 0.348069 H\n0.245313 0.389994 0.848069 H\n0.254687 0.889994 0.151931 H\n0.254687 0.389994 0.348069 H\n0.245313 0.889994 0.651931 H\n0.754687 0.610006 0.151931 H\n0.745313 0.110006 0.848069 H\n0.669546 0.371856 0.594786 H\n0.830454 0.871856 0.405214 H\n0.169546 0.628144 0.905214 H\n0.330454 0.128144 0.094786 H\n0.330454 0.628144 0.405214 H\n0.169546 0.128144 0.594786 H\n0.830454 0.371856 0.094786 H\n0.669546 0.871856 0.905214 H\n0.467490 0.318149 0.601959 H\n0.032510 0.818149 0.398041 H\n0.967490 0.681851 0.898041 H\n0.532510 0.181851 0.101959 H\n0.532510 0.681851 0.398041 H\n0.967490 0.181851 0.601959 H\n0.032510 0.318149 0.101959 H\n0.467490 0.818149 0.898041 H\n0.284386 0.502990 0.624558 H\n0.215614 0.002990 0.375442 H\n0.784386 0.497010 0.875442 H\n0.715614 0.997010 0.124558 H\n0.715614 0.497010 0.375442 H\n0.784386 0.997010 0.624558 H\n0.215614 0.502990 0.124558 H\n0.284386 0.002990 0.875442 H\n0.514968 0.529024 0.646169 C\n0.985032 0.029024 0.353831 C\n0.014968 0.470976 0.853831 C\n0.485032 0.970976 0.146169 C\n0.485032 0.470976 0.353831 C\n0.014968 0.970976 0.646169 C\n0.985032 0.529024 0.146169 C\n0.514968 0.029024 0.853831 C\n0.625734 0.629469 0.665740 N\n0.874266 0.129469 0.334260 N\n0.125734 0.370531 0.834260 N\n0.374266 0.870531 0.165740 N\n0.374266 0.370531 0.334260 N\n0.125734 0.870531 0.665740 N\n0.874266 0.629469 0.165740 N\n0.625734 0.129469 0.834260 N\n0.552952 0.395744 0.615435 N\n0.947048 0.895744 0.384565 N\n0.052952 0.604256 0.884565 N\n0.447048 0.104256 0.115435 N\n0.447048 0.604256 0.384565 N\n0.052952 0.104256 0.615435 N\n0.947048 0.395744 0.115435 N\n0.552952 0.895744 0.884565 N\n0.363693 0.568960 0.661359 O\n0.136307 0.068960 0.338641 O\n0.863693 0.431040 0.838641 O\n0.636307 0.931040 0.161359 O\n0.636307 0.431040 0.338641 O\n0.863693 0.931040 0.661359 O\n0.136307 0.568960 0.161359 O\n0.363693 0.068960 0.838641 O\n0.968582 0.595559 0.613526 F\n0.531418 0.095559 0.386474 F\n0.468582 0.404441 0.886474 F\n0.031418 0.904441 0.113526 F\n0.031418 0.404441 0.386474 F\n0.468582 0.904441 0.613526 F\n0.531418 0.595559 0.113526 F\n0.968582 0.095559 0.886474 F\n0.121689 0.636138 0.453292 F\n0.378311 0.136138 0.546708 F\n0.621689 0.363862 0.046708 F\n0.878311 0.863862 0.953292 F\n0.878311 0.363862 0.546708 F\n0.621689 0.863862 0.453292 F\n0.378311 0.636138 0.953292 F\n0.121689 0.136138 0.046708 F\n0.165518 0.416001 0.556554 F\n0.334482 0.916001 0.443446 F\n0.665518 0.583999 0.943446 F\n0.834482 0.083999 0.056554 F\n0.834482 0.583999 0.443446 F\n0.665518 0.083999 0.556554 F\n0.334482 0.416001 0.056554 F\n0.165518 0.916001 0.943446 F\n",
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},
{
"id": "mp-1234239",
"created_at": "2022-09-04T14:39:46.194004Z",
"structure_string": "Mg1 Fe3 Co2 Sb1 P6 O24\n1.0\n8.803197 0.052335 0.049903\n4.324145 -7.561822 -0.004436\n4.313744 -2.542812 -7.139757\nMg Fe Co Sb P O\n1 3 2 1 6 24\ndirect\n0.230526 0.257225 0.255603 Mg\n0.059231 0.647235 0.647054 Fe\n0.449261 0.848848 0.850340 Fe\n0.877433 0.374040 0.374871 Fe\n0.043437 0.990862 0.983505 Co\n0.478992 0.507613 0.509420 Co\n0.620040 0.126284 0.126253 Sb\n0.245743 0.252960 0.553550 P\n0.244494 0.947692 0.252991 P\n0.244243 0.555655 0.947978 P\n0.751758 0.465138 0.037013 P\n0.749396 0.037730 0.746496 P\n0.747781 0.746185 0.467439 P\n0.076985 0.115472 0.300320 O\n0.076617 0.508032 0.115370 O\n0.076887 0.301679 0.505429 O\n0.243877 0.086111 0.741218 O\n0.412304 0.205654 0.379598 O\n0.262863 0.413162 0.568666 O\n0.242406 0.927833 0.086679 O\n0.261231 0.756372 0.413890 O\n0.583624 0.592650 0.971749 O\n0.259568 0.570429 0.756899 O\n0.805245 0.255292 0.042465 O\n0.581835 0.972267 0.851781 O\n0.412881 0.001969 0.205339 O\n0.244519 0.742677 0.927747 O\n0.701951 0.452959 0.237800 O\n0.411936 0.379359 0.002188 O\n0.698085 0.239863 0.608019 O\n0.804313 0.042526 0.897037 O\n0.695712 0.607019 0.456192 O\n0.581348 0.851238 0.594522 O\n0.801503 0.895929 0.258413 O\n0.922855 0.659334 0.516931 O\n0.925914 0.514328 0.898906 O\n0.923204 0.900382 0.660323 O\n",
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"formula_full": "Mg1 Fe3 Co2 Sb1 P6 O24",
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{
"id": "mp-16282",
"created_at": "2022-09-04T14:39:43.232183Z",
"structure_string": "K2 Na4 Li6 Cr4 Si24 O60\n1.0\n5.085375 -8.808129 0.000000\n5.085375 8.808129 0.000000\n0.000000 0.000000 14.289533\nK Na Li Cr Si O\n2 4 6 4 24 60\ndirect\n0.000000 0.000000 0.250000 K\n0.000000 0.000000 0.750000 K\n0.666667 0.333333 0.500000 Na\n0.666667 0.333333 0.000000 Na\n0.333333 0.666667 0.000000 Na\n0.333333 0.666667 0.500000 Na\n0.500000 0.000000 0.250000 Li\n0.000000 0.500000 0.750000 Li\n0.500000 0.500000 0.750000 Li\n0.500000 0.000000 0.750000 Li\n0.000000 0.500000 0.250000 Li\n0.500000 0.500000 0.250000 Li\n0.333333 0.666667 0.750000 Cr\n0.666667 0.333333 0.750000 Cr\n0.666667 0.333333 0.250000 Cr\n0.333333 0.666667 0.250000 Cr\n0.356523 0.121137 0.387725 Si\n0.764614 0.643477 0.612275 Si\n0.356523 0.121137 0.612275 Si\n0.643477 0.764614 0.887725 Si\n0.121137 0.356523 0.887725 Si\n0.878863 0.643477 0.887725 Si\n0.356523 0.235386 0.887725 Si\n0.235386 0.878863 0.887725 Si\n0.764614 0.643477 0.387725 Si\n0.764614 0.121137 0.887725 Si\n0.878863 0.235386 0.387725 Si\n0.121137 0.764614 0.387725 Si\n0.235386 0.878863 0.112275 Si\n0.878863 0.235386 0.612275 Si\n0.643477 0.878863 0.387725 Si\n0.356523 0.235386 0.112275 Si\n0.878863 0.643477 0.112275 Si\n0.121137 0.356523 0.112275 Si\n0.643477 0.764614 0.112275 Si\n0.764614 0.121137 0.112275 Si\n0.121137 0.764614 0.612275 Si\n0.643477 0.878863 0.612275 Si\n0.235386 0.356523 0.612275 Si\n0.235386 0.356523 0.387725 Si\n0.141102 0.740093 0.500000 O\n0.492488 0.657425 0.829777 O\n0.164937 0.507512 0.829777 O\n0.835063 0.492488 0.829777 O\n0.342575 0.507512 0.670223 O\n0.657425 0.492488 0.670223 O\n0.657425 0.164937 0.829777 O\n0.835063 0.342575 0.670223 O\n0.164937 0.657425 0.670223 O\n0.492488 0.835063 0.670223 O\n0.507512 0.342575 0.829777 O\n0.342575 0.835063 0.829777 O\n0.657425 0.492488 0.329777 O\n0.507512 0.164937 0.329777 O\n0.835063 0.342575 0.329777 O\n0.164937 0.657425 0.329777 O\n0.342575 0.835063 0.170223 O\n0.342575 0.507512 0.329777 O\n0.492488 0.835063 0.329777 O\n0.507512 0.342575 0.170223 O\n0.835063 0.492488 0.170223 O\n0.164937 0.507512 0.170223 O\n0.492488 0.657425 0.170223 O\n0.657425 0.164937 0.170223 O\n0.276273 0.053321 0.864607 O\n0.723727 0.777048 0.635393 O\n0.222952 0.946679 0.635393 O\n0.777048 0.053321 0.635393 O\n0.946679 0.222952 0.864607 O\n0.946679 0.723727 0.635393 O\n0.276273 0.222952 0.635393 O\n0.723727 0.946679 0.864607 O\n0.222952 0.276273 0.864607 O\n0.777048 0.723727 0.864607 O\n0.740093 0.141102 0.000000 O\n0.598991 0.740093 0.000000 O\n0.141102 0.401009 0.000000 O\n0.858898 0.598991 0.000000 O\n0.401009 0.259907 0.000000 O\n0.598991 0.858898 0.500000 O\n0.259907 0.401009 0.500000 O\n0.259907 0.858898 0.000000 O\n0.507512 0.164937 0.670223 O\n0.858898 0.259907 0.500000 O\n0.401009 0.141102 0.500000 O\n0.740093 0.598991 0.500000 O\n0.946679 0.222952 0.135393 O\n0.723727 0.946679 0.135393 O\n0.222952 0.276273 0.135393 O\n0.777048 0.723727 0.135393 O\n0.276273 0.053321 0.135393 O\n0.723727 0.777048 0.364607 O\n0.053321 0.276273 0.364607 O\n0.053321 0.777048 0.135393 O\n0.222952 0.946679 0.364607 O\n0.777048 0.053321 0.364607 O\n0.276273 0.222952 0.364607 O\n0.946679 0.723727 0.364607 O\n0.053321 0.777048 0.864607 O\n0.053321 0.276273 0.635393 O\n",
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{
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{
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"is_magnetic": true,
"total_magnetization": 3.0000184,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:36.510000Z",
"spacegroup": 5
},
{
"id": "mp-753680",
"created_at": "2022-09-04T14:39:58.030459Z",
"structure_string": "Li3 V1 Cr1 P2 O8 F2\n1.0\n5.292757 0.054089 0.020347\n-0.704620 5.336740 -0.024783\n2.433157 2.506219 6.698351\nLi V Cr P O F\n3 1 1 2 8 2\ndirect\n0.257572 0.588954 0.865310 Li\n0.506637 0.963949 0.509628 Li\n0.725934 0.399040 0.148666 Li\n0.000098 0.000361 0.999227 V\n0.006030 0.003515 0.500521 Cr\n0.334297 0.643505 0.239387 P\n0.667311 0.359899 0.758178 P\n0.130341 0.671726 0.126816 O\n0.277857 0.790753 0.389849 O\n0.324977 0.346000 0.336284 O\n0.636451 0.754285 0.078542 O\n0.364164 0.248577 0.917568 O\n0.676941 0.658531 0.659457 O\n0.726984 0.210960 0.609103 O\n0.867941 0.332136 0.873820 O\n0.167324 0.906527 0.751783 F\n0.836480 0.087701 0.249141 F\n",
"nsites": 17,
"nelements": 6,
"elements": [
"Li",
"V",
"Cr",
"P",
"O",
"F"
],
"chemical_system": "Cr-F-Li-O-P-V",
"density": 3.0821377614968846,
"density_atomic": 0.08971794984970456,
"volume": 189.48270695527916,
"volume_molar": 6.712303134532483,
"formula_full": "Li3 V1 Cr1 P2 O8 F2",
"formula_reduced": "Li3VCrP2(O4F)2",
"formula_anonymous": "ABC2D2E3F8",
"energy": -125.27864419,
"energy_per_atom": -7.36933201117647,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -115.15964419,
"band_gap": 0.5934999999999997,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.5634006,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:45.492000Z",
"spacegroup": 1
}
]
}