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{
"id": "mp-24020",
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"structure_string": "K4 V4 H96 S8 O80\n1.0\n12.382826 0.000000 0.000000\n0.000000 12.382826 0.000000\n0.000000 0.000000 12.382826\nK V H S O\n4 4 96 8 80\ndirect\n0.500000 -0.000000 -0.000000 K\n-0.000000 0.500000 -0.000000 K\n-0.000000 -0.000000 0.500000 K\n0.500000 0.500000 0.500000 K\n-0.000000 -0.000000 -0.000000 V\n0.500000 -0.000000 0.500000 V\n0.500000 0.500000 -0.000000 V\n-0.000000 0.500000 0.500000 V\n0.707246 0.065225 0.526411 H\n0.207246 0.434775 0.473589 H\n0.292754 0.565225 0.973589 H\n0.434775 0.473589 0.207246 H\n0.973589 0.292754 0.565225 H\n0.473589 0.207246 0.434775 H\n0.065225 0.526411 0.707246 H\n0.526411 0.707246 0.065225 H\n0.565225 0.973589 0.292754 H\n0.934775 0.026411 0.792754 H\n0.026411 0.792754 0.934775 H\n0.792754 0.934775 0.026411 H\n0.292754 0.934775 0.473589 H\n0.792754 0.565225 0.526411 H\n0.707246 0.434775 0.026411 H\n0.565225 0.526411 0.792754 H\n0.026411 0.707246 0.434775 H\n0.526411 0.792754 0.565225 H\n0.934775 0.473589 0.292754 H\n0.473589 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O\n0.779728 0.329497 0.063113 O\n0.279728 0.170503 0.936887 O\n0.220272 0.829497 0.436887 O\n0.170503 0.936887 0.279728 O\n0.436887 0.220272 0.829497 O\n0.936887 0.279728 0.170503 O\n0.329497 0.063113 0.779728 O\n0.063113 0.779728 0.329497 O\n0.829497 0.436887 0.220272 O\n0.670503 0.563113 0.720272 O\n0.563113 0.720272 0.670503 O\n0.720272 0.670503 0.563113 O\n0.220272 0.670503 0.936887 O\n0.720272 0.829497 0.063113 O\n0.779728 0.170503 0.563113 O\n0.829497 0.063113 0.720272 O\n0.563113 0.779728 0.170503 O\n0.063113 0.720272 0.829497 O\n0.670503 0.936887 0.220272 O\n0.936887 0.220272 0.670503 O\n0.170503 0.563113 0.779728 O\n0.329497 0.436887 0.279728 O\n0.436887 0.279728 0.329497 O\n0.279728 0.329497 0.436887 O\n0.255240 0.255240 0.255240 O\n0.244760 0.755240 0.255240 O\n0.755240 0.255240 0.244760 O\n0.744760 0.744760 0.744760 O\n0.744760 0.755240 0.244760 O\n0.755240 0.244760 0.744760 O\n0.244760 0.744760 0.755240 O\n0.255240 0.244760 0.755240 O\n",
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"nelements": 5,
"elements": [
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"V",
"H",
"S",
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],
"chemical_system": "H-K-O-S-V",
"density": 1.7433428746075352,
"density_atomic": 0.10112113080857144,
"volume": 1898.71294421606,
"volume_molar": 5.955373235887053,
"formula_full": "K4 V4 H96 S8 O80",
"formula_reduced": "KVH24(SO10)2",
"formula_anonymous": "ABC2D20E24",
"energy": -1082.39589813,
"energy_per_atom": -5.63747863609375,
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"band_gap": 4.4453,
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"total_magnetization": 8.0000007,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:51.674000Z",
"spacegroup": 205
},
{
"id": "mp-737304",
"created_at": "2022-09-04T14:43:09.278969Z",
"structure_string": "Mn36 Si16 O72\n1.0\n4.895538 0.000000 0.000000\n0.000000 10.521038 0.000000\n0.000000 0.000000 28.206846\nMn Si O\n36 16 72\ndirect\n0.500340 0.874785 0.249322 Mn\n0.499660 0.125215 0.749322 Mn\n0.000340 0.625215 0.749322 Mn\n0.999660 0.374785 0.249322 Mn\n0.495603 0.879836 0.135187 Mn\n0.504397 0.120164 0.635187 Mn\n0.995603 0.620164 0.635187 Mn\n0.004397 0.379836 0.135187 Mn\n0.521864 0.871554 0.365716 Mn\n0.478136 0.128446 0.865716 Mn\n0.021864 0.628446 0.865716 Mn\n0.978136 0.371554 0.365716 Mn\n0.466542 0.592431 0.075757 Mn\n0.533458 0.407569 0.575757 Mn\n0.966542 0.907569 0.575757 Mn\n0.033458 0.092431 0.075757 Mn\n0.543122 0.156486 0.416810 Mn\n0.456878 0.843514 0.916810 Mn\n0.043122 0.343514 0.916810 Mn\n0.956878 0.656486 0.416810 Mn\n0.516107 0.157386 0.192226 Mn\n0.483893 0.842614 0.692226 Mn\n0.016107 0.342614 0.692226 Mn\n0.983893 0.657386 0.192226 Mn\n0.474316 0.590671 0.307484 Mn\n0.525684 0.409329 0.807484 Mn\n0.974316 0.909329 0.807484 Mn\n0.025684 0.090671 0.307484 Mn\n0.477880 0.870343 0.021446 Mn\n0.522120 0.129657 0.521446 Mn\n0.977880 0.629657 0.521446 Mn\n0.022120 0.370343 0.021446 Mn\n0.523732 0.865198 0.479510 Mn\n0.476268 0.134802 0.979510 Mn\n0.023732 0.634802 0.979510 Mn\n0.976268 0.365198 0.479510 Mn\n0.427716 0.473182 0.192771 Si\n0.572284 0.526818 0.692771 Si\n0.927716 0.026818 0.692771 Si\n0.072284 0.973182 0.192771 Si\n0.568759 0.276713 0.304455 Si\n0.431241 0.723287 0.804455 Si\n0.068759 0.223287 0.804455 Si\n0.931241 0.776713 0.304455 Si\n0.393802 0.465328 0.421911 Si\n0.606198 0.534672 0.921911 Si\n0.893802 0.034672 0.921911 Si\n0.106198 0.965328 0.421911 Si\n0.583782 0.281316 0.081252 Si\n0.416218 0.718684 0.581252 Si\n0.083782 0.218684 0.581252 Si\n0.916218 0.781316 0.081252 Si\n0.762330 0.470940 0.192834 O\n0.237670 0.529060 0.692834 O\n0.262330 0.029060 0.692834 O\n0.737670 0.970940 0.192834 O\n0.234300 0.277212 0.306190 O\n0.765700 0.722788 0.806190 O\n0.734300 0.222788 0.806190 O\n0.265700 0.777212 0.306190 O\n0.284883 0.327826 0.192970 O\n0.715117 0.672174 0.692970 O\n0.784883 0.172174 0.692970 O\n0.215117 0.827826 0.192970 O\n0.707340 0.422359 0.305253 O\n0.292660 0.577641 0.805253 O\n0.207340 0.077641 0.805253 O\n0.792660 0.922359 0.305253 O\n0.286795 0.540242 0.145533 O\n0.713205 0.459758 0.645533 O\n0.786795 0.959758 0.645533 O\n0.213205 0.040242 0.145533 O\n0.713160 0.207648 0.351098 O\n0.286840 0.792352 0.851098 O\n0.213160 0.292352 0.851098 O\n0.786840 0.707648 0.351098 O\n0.287055 0.540311 0.240039 O\n0.712945 0.459689 0.740039 O\n0.787055 0.959689 0.740039 O\n0.212945 0.040311 0.240039 O\n0.710055 0.210641 0.257347 O\n0.289945 0.789359 0.757347 O\n0.210055 0.289359 0.757347 O\n0.789945 0.710641 0.257347 O\n0.248951 0.278852 0.081252 O\n0.751049 0.721148 0.581252 O\n0.748951 0.221148 0.581252 O\n0.251049 0.778852 0.081252 O\n0.726037 0.466509 0.419229 O\n0.273963 0.533491 0.919229 O\n0.226037 0.033491 0.919229 O\n0.773963 0.966509 0.419229 O\n0.714994 0.428370 0.079013 O\n0.285006 0.571630 0.579013 O\n0.214994 0.071630 0.579013 O\n0.785006 0.928370 0.079013 O\n0.249887 0.318795 0.423781 O\n0.750113 0.681205 0.923781 O\n0.749887 0.181205 0.923781 O\n0.250113 0.818795 0.423781 O\n0.718449 0.219706 0.129910 O\n0.281551 0.780294 0.629910 O\n0.218449 0.280294 0.629910 O\n0.781551 0.719706 0.129910 O\n0.265265 0.529321 0.372392 O\n0.734735 0.470679 0.872392 O\n0.765265 0.970679 0.872392 O\n0.234735 0.029321 0.372392 O\n0.746937 0.213684 0.035958 O\n0.253063 0.786316 0.535958 O\n0.246937 0.286316 0.535958 O\n0.753063 0.713684 0.035958 O\n0.220295 0.528712 0.466692 O\n0.779705 0.471288 0.966692 O\n0.720295 0.971288 0.966692 O\n0.279705 0.028712 0.466692 O\n0.793946 0.462934 0.525282 O\n0.206054 0.537066 0.025282 O\n0.293946 0.037066 0.025282 O\n0.706054 0.962934 0.525282 O\n0.749979 0.722566 0.474681 O\n0.250021 0.277434 0.974681 O\n0.249979 0.777434 0.974681 O\n0.750021 0.222566 0.474681 O\n",
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"elements": [
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],
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"density": 4.090804363299956,
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"formula_full": "Mn36 Si16 O72",
"formula_reduced": "Mn9(Si2O9)2",
"formula_anonymous": "A4B9C18",
"energy": -1082.01113638,
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"updated_at": "2021-11-28T01:36:04.109000Z",
"spacegroup": 33
},
{
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{
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H\n0.507119 0.637348 0.179520 H\n0.492881 0.862652 0.679520 H\n0.007119 0.362652 0.820480 H\n0.007119 0.862652 0.679520 H\n0.492881 0.362652 0.820480 H\n0.507119 0.137348 0.320480 H\n0.992881 0.637348 0.179520 H\n0.888656 0.173834 0.253648 H\n0.611344 0.673834 0.246352 H\n0.388656 0.826166 0.746352 H\n0.111344 0.326166 0.753648 H\n0.111344 0.826166 0.746352 H\n0.388656 0.326166 0.753648 H\n0.611344 0.173834 0.253648 H\n0.888656 0.673834 0.246352 H\n0.895356 0.215944 0.363702 H\n0.604644 0.715944 0.136298 H\n0.395356 0.784056 0.636298 H\n0.104644 0.284056 0.863702 H\n0.104644 0.784056 0.636298 H\n0.395356 0.284056 0.863702 H\n0.604644 0.215944 0.363702 H\n0.895356 0.715944 0.136298 H\n0.846346 0.856404 0.503059 H\n0.653654 0.356404 0.996941 H\n0.346346 0.143596 0.496941 H\n0.153654 0.643596 0.003059 H\n0.153654 0.143596 0.496941 H\n0.346346 0.643596 0.003059 H\n0.653654 0.856404 0.503059 H\n0.846346 0.356404 0.996941 H\n0.909313 0.972599 0.483721 H\n0.590687 0.472599 0.016279 H\n0.409313 0.027401 0.516279 H\n0.090687 0.527401 0.983721 H\n0.090687 0.027401 0.516279 H\n0.409313 0.527401 0.983721 H\n0.590687 0.972599 0.483721 H\n0.909313 0.472599 0.016279 H\n0.837865 0.954231 0.581046 H\n0.662135 0.454231 0.918954 H\n0.337865 0.045769 0.418954 H\n0.162135 0.545769 0.081046 H\n0.162135 0.045769 0.418954 H\n0.337865 0.545769 0.081046 H\n0.662135 0.954231 0.581046 H\n0.837865 0.454231 0.918954 H\n0.750000 0.412364 0.490669 C\n0.750000 0.912364 0.009331 C\n0.250000 0.587636 0.509331 C\n0.250000 0.087636 0.990669 C\n0.910946 0.153555 0.320373 C\n0.589054 0.653555 0.179627 C\n0.410946 0.846445 0.679627 C\n0.089054 0.346445 0.820373 C\n0.089054 0.846445 0.679627 C\n0.410946 0.346445 0.820373 C\n0.589054 0.153555 0.320373 C\n0.910946 0.653555 0.179627 C\n0.841449 0.937817 0.511087 C\n0.658551 0.437817 0.988913 C\n0.341449 0.062183 0.488913 C\n0.158551 0.562183 0.011087 C\n0.158551 0.062183 0.488913 C\n0.341449 0.562183 0.011087 C\n0.658551 0.937817 0.511087 C\n0.841449 0.437817 0.988913 C\n0.880502 0.977688 0.296985 C\n0.619498 0.477688 0.203015 C\n0.380502 0.022312 0.703015 C\n0.119498 0.522312 0.796985 C\n0.119498 0.022312 0.703015 C\n0.380502 0.522312 0.796985 C\n0.619498 0.977688 0.296985 C\n0.880502 0.477688 0.203015 C\n0.891269 0.221567 0.617087 C\n0.608731 0.721567 0.882913 C\n0.391269 0.778433 0.382913 C\n0.108731 0.278433 0.117087 C\n0.108731 0.778433 0.382913 C\n0.391269 0.278433 0.117087 C\n0.608731 0.221567 0.617087 C\n0.891269 0.721567 0.882913 C\n0.889797 0.614152 0.602158 C\n0.610203 0.114152 0.897842 C\n0.389797 0.385848 0.397842 C\n0.110203 0.885848 0.102158 C\n0.110203 0.385848 0.397842 C\n0.389797 0.885848 0.102158 C\n0.610203 0.614152 0.602158 C\n0.889797 0.114152 0.897842 C\n0.856967 0.064811 0.350249 N\n0.643033 0.564811 0.149751 N\n0.356967 0.935189 0.649751 N\n0.143033 0.435189 0.850249 N\n0.143033 0.935189 0.649751 N\n0.356967 0.435189 0.850249 N\n0.643033 0.064811 0.350249 N\n0.856967 0.564811 0.149751 N\n0.750000 0.974473 0.467871 N\n0.750000 0.474473 0.032129 N\n0.250000 0.025527 0.532129 N\n0.250000 0.525527 0.967871 N\n0.750000 0.412276 0.707878 Cl\n0.750000 0.912276 0.792122 Cl\n0.250000 0.587724 0.292122 Cl\n0.250000 0.087724 0.207878 Cl\n0.750000 0.660310 0.414923 Cl\n0.750000 0.160310 0.085077 Cl\n0.250000 0.339690 0.585077 Cl\n0.250000 0.839690 0.914923 Cl\n0.750000 0.177196 0.451083 O\n0.750000 0.677196 0.048917 O\n0.250000 0.822804 0.548917 O\n0.250000 0.322804 0.951083 O\n",
"nsites": 208,
"nelements": 7,
"elements": [
"Sn",
"P",
"H",
"C",
"N",
"Cl",
"O"
],
"chemical_system": "C-Cl-H-N-O-P-Sn",
"density": 1.3654621536703402,
"density_atomic": 0.07612659689243471,
"volume": 2732.290795737259,
"volume_molar": 7.910692196722203,
"formula_full": "Sn8 P4 H128 C44 N12 Cl8 O4",
"formula_reduced": "Sn2PH32C11N3Cl2O",
"formula_anonymous": "ABC2D2E3F11G32",
"energy": -1079.50377036,
"energy_per_atom": -5.1899219728846155,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1076.75577036,
"band_gap": 3.4304,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0061594,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:15.387000Z",
"spacegroup": 62
}
]
}