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{
"id": "mp-1211164",
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"structure_string": "Th8 N28 O4 F60\n1.0\n13.243616 0.000000 0.000000\n0.000000 13.243616 0.000000\n0.000000 0.000000 13.243616\nTh N O F\n8 28 4 60\ndirect\n0.338570 0.338570 0.338570 Th\n0.161430 0.661430 0.838570 Th\n0.661430 0.838570 0.161430 Th\n0.838570 0.161430 0.661430 Th\n0.177151 0.177151 0.177151 Th\n0.322849 0.822849 0.677151 Th\n0.822849 0.677151 0.322849 Th\n0.677151 0.322849 0.822849 Th\n0.509425 0.509425 0.509425 N\n0.990575 0.490575 0.009425 N\n0.490575 0.009425 0.990575 N\n0.009425 0.990575 0.490575 N\n0.152347 0.582102 0.216443 N\n0.347653 0.417898 0.716443 N\n0.847653 0.082102 0.283557 N\n0.216443 0.152347 0.582102 N\n0.652347 0.917898 0.783557 N\n0.716443 0.347653 0.417898 N\n0.283557 0.847653 0.082102 N\n0.783557 0.652347 0.917898 N\n0.582102 0.216443 0.152347 N\n0.082102 0.283557 0.847653 N\n0.917898 0.783557 0.652347 N\n0.417898 0.716443 0.347653 N\n0.047268 0.449206 0.425297 N\n0.452732 0.550794 0.925297 N\n0.952732 0.949206 0.074703 N\n0.425297 0.047268 0.449206 N\n0.547268 0.050794 0.574703 N\n0.925297 0.452732 0.550794 N\n0.074703 0.952732 0.949206 N\n0.574703 0.547268 0.050794 N\n0.449206 0.425297 0.047268 N\n0.949206 0.074703 0.952732 N\n0.050794 0.574703 0.547268 N\n0.550794 0.925297 0.452732 N\n0.964673 0.964673 0.964673 O\n0.535327 0.035327 0.464673 O\n0.035327 0.464673 0.535327 O\n0.464673 0.535327 0.035327 O\n0.114860 0.370160 0.422820 F\n0.385140 0.629840 0.922820 F\n0.885140 0.870160 0.077180 F\n0.422820 0.114860 0.370160 F\n0.614860 0.129840 0.577180 F\n0.922820 0.385140 0.629840 F\n0.077180 0.885140 0.870160 F\n0.577180 0.614860 0.129840 F\n0.370160 0.422820 0.114860 F\n0.870160 0.077180 0.885140 F\n0.129840 0.577180 0.614860 F\n0.629840 0.922820 0.385140 F\n0.202578 0.351524 0.219350 F\n0.297422 0.648476 0.719350 F\n0.797422 0.851524 0.280650 F\n0.219350 0.202578 0.351524 F\n0.702578 0.148476 0.780650 F\n0.719350 0.297422 0.648476 F\n0.280650 0.797422 0.851524 F\n0.780650 0.702578 0.148476 F\n0.351524 0.219350 0.202578 F\n0.851524 0.280650 0.797422 F\n0.148476 0.780650 0.702578 F\n0.648476 0.719350 0.297422 F\n0.942602 0.078403 0.309931 F\n0.557398 0.921597 0.809931 F\n0.057398 0.578403 0.190069 F\n0.309931 0.942602 0.078403 F\n0.442602 0.421597 0.690069 F\n0.809931 0.557398 0.921597 F\n0.190069 0.057398 0.578403 F\n0.690069 0.442602 0.421597 F\n0.078403 0.309931 0.942602 F\n0.578403 0.190069 0.057398 F\n0.421597 0.690069 0.442602 F\n0.921597 0.809931 0.557398 F\n0.978533 0.714264 0.348632 F\n0.521467 0.285736 0.848632 F\n0.021467 0.214264 0.151368 F\n0.348632 0.978533 0.714264 F\n0.478533 0.785736 0.651368 F\n0.848632 0.521467 0.285736 F\n0.151368 0.021467 0.214264 F\n0.651368 0.478533 0.785736 F\n0.714264 0.348632 0.978533 F\n0.214264 0.151368 0.021467 F\n0.785736 0.651368 0.478533 F\n0.285736 0.848632 0.521467 F\n0.320097 0.500111 0.344279 F\n0.179903 0.499889 0.844279 F\n0.679903 0.000111 0.155721 F\n0.344279 0.320097 0.500111 F\n0.820097 0.999889 0.655721 F\n0.844279 0.179903 0.499889 F\n0.155721 0.679903 0.000111 F\n0.655721 0.820097 0.999889 F\n0.500111 0.344279 0.320097 F\n0.000111 0.155721 0.679903 F\n0.999889 0.655721 0.820097 F\n0.499889 0.844279 0.179903 F\n",
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"formula_full": "Th8 N28 O4 F60",
"formula_reduced": "Th2N7OF15",
"formula_anonymous": "AB2C7D15",
"energy": -545.54057573,
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"spacegroup": 198
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{
"id": "mp-1219876",
"created_at": "2022-09-04T14:45:06.046134Z",
"structure_string": "Pr4 Fe3 Si4 Ru1\n1.0\n4.139630 0.000000 0.000000\n0.000000 4.139630 0.000000\n0.000000 0.000000 14.151324\nPr Fe Si Ru\n4 3 4 1\ndirect\n0.500000 0.000000 0.161503 Pr\n0.500000 0.000000 0.655459 Pr\n0.000000 0.500000 0.344541 Pr\n0.000000 0.500000 0.838497 Pr\n0.500000 0.500000 0.500000 Fe\n0.000000 0.000000 0.000000 Fe\n0.000000 0.000000 0.500000 Fe\n0.500000 0.000000 0.420745 Si\n0.500000 0.000000 0.915843 Si\n0.000000 0.500000 0.084157 Si\n0.000000 0.500000 0.579255 Si\n0.500000 0.500000 0.000000 Ru\n",
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"formula_full": "Pr4 Fe3 Si4 Ru1",
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{
"id": "mp-1210917",
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"structure_string": "Lu4 Sn4 F28\n1.0\n5.524280 0.000000 0.000000\n0.000000 8.853212 0.000000\n0.000000 5.470513 10.610156\nLu Sn F\n4 4 28\ndirect\n0.259661 0.817210 0.263135 Lu\n0.740339 0.182790 0.736865 Lu\n0.759661 0.182790 0.236865 Lu\n0.240339 0.817210 0.763135 Lu\n0.757179 0.726891 0.041821 Sn\n0.242821 0.273109 0.958179 Sn\n0.257179 0.273109 0.458179 Sn\n0.742821 0.726891 0.541821 Sn\n0.949218 0.711163 0.410519 F\n0.050782 0.288837 0.589481 F\n0.449218 0.288837 0.089481 F\n0.550782 0.711163 0.910519 F\n0.465325 0.731652 0.139844 F\n0.534675 0.268348 0.860156 F\n0.965325 0.268348 0.360156 F\n0.034675 0.731652 0.639844 F\n0.958511 0.744502 0.175503 F\n0.041489 0.255498 0.824497 F\n0.458511 0.255498 0.324497 F\n0.541489 0.744502 0.675503 F\n0.770984 0.475150 0.140640 F\n0.229016 0.524850 0.859360 F\n0.270984 0.524850 0.359360 F\n0.729016 0.475150 0.640640 F\n0.937810 0.277593 0.049097 F\n0.062190 0.722407 0.950903 F\n0.437810 0.722407 0.450903 F\n0.562190 0.277593 0.549097 F\n0.737314 0.979560 0.443485 F\n0.262686 0.020440 0.556515 F\n0.237314 0.020440 0.056515 F\n0.762686 0.979560 0.943485 F\n0.584718 0.969927 0.232747 F\n0.415282 0.030073 0.767253 F\n0.084718 0.030073 0.267253 F\n0.915282 0.969927 0.732747 F\n",
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{
"id": "mp-1205385",
"created_at": "2022-09-04T14:45:06.119934Z",
"structure_string": "Dy4 Cr1 Ga12\n1.0\n-4.307972 4.307972 4.307972\n4.307972 -4.307972 4.307972\n4.307972 4.307972 -4.307972\nDy Cr Ga\n4 1 12\ndirect\n0.000000 0.000000 0.500000 Dy\n0.000000 0.500000 0.000000 Dy\n0.500000 0.000000 0.000000 Dy\n0.500000 0.500000 0.500000 Dy\n0.000000 0.000000 0.000000 Cr\n0.714381 0.714381 0.000000 Ga\n0.285619 0.000000 0.285619 Ga\n0.000000 0.285619 0.285619 Ga\n0.285619 0.285619 0.000000 Ga\n0.714381 0.000000 0.714381 Ga\n0.000000 0.714381 0.714381 Ga\n0.750000 0.250000 0.500000 Ga\n0.750000 0.500000 0.250000 Ga\n0.500000 0.250000 0.750000 Ga\n0.250000 0.500000 0.750000 Ga\n0.250000 0.750000 0.500000 Ga\n0.500000 0.750000 0.250000 Ga\n",
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{
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"structure_string": "P24 H32 N40 Cl32\n1.0\n23.625875 0.000000 0.000000\n0.000000 8.456423 0.000000\n0.000000 2.901926 11.294426\nP H N Cl\n24 32 40 32\ndirect\n0.137065 0.307358 0.490487 P\n0.637065 0.692642 0.009513 P\n0.862935 0.692642 0.509513 P\n0.362935 0.307358 0.990487 P\n0.218777 0.496927 0.340716 P\n0.718777 0.503073 0.159284 P\n0.781223 0.503073 0.659284 P\n0.281223 0.496927 0.840716 P\n0.191488 0.192129 0.314344 P\n0.691488 0.807871 0.185656 P\n0.808512 0.807871 0.685656 P\n0.308512 0.192129 0.814344 P\n0.918342 0.228531 0.388732 P\n0.418342 0.771469 0.111268 P\n0.081658 0.771469 0.611268 P\n0.581658 0.228531 0.888732 P\n0.947115 0.150551 0.173831 P\n0.447115 0.849449 0.326169 P\n0.052885 0.849449 0.826169 P\n0.552885 0.150551 0.673831 P\n0.973496 0.453904 0.201196 P\n0.473496 0.546096 0.298804 P\n0.026504 0.546096 0.798804 P\n0.526504 0.453904 0.701196 P\n0.044960 0.372754 0.432144 H\n0.544960 0.627246 0.067856 H\n0.955040 0.627246 0.567856 H\n0.455040 0.372754 0.932144 H\n0.059894 0.402188 0.567181 H\n0.559894 0.597812 0.932819 H\n0.940106 0.597812 0.432819 H\n0.440106 0.402188 0.067181 H\n0.191388 0.279923 0.661719 H\n0.691388 0.720077 0.838281 H\n0.808612 0.720077 0.338281 H\n0.308612 0.279923 0.161719 H\n0.141655 0.122277 0.672652 H\n0.641655 0.877723 0.827348 H\n0.858345 0.877723 0.327348 H\n0.358345 0.122277 0.172652 H\n0.922747 0.049373 0.569665 H\n0.422747 0.950627 0.930335 H\n0.077253 0.950627 0.430335 H\n0.577253 0.049373 0.069665 H\n0.985255 0.159265 0.539749 H\n0.485255 0.840735 0.960251 H\n0.014745 0.840735 0.460251 H\n0.514745 0.159265 0.039749 H\n0.823137 0.257338 0.348113 H\n0.323137 0.742662 0.151887 H\n0.176863 0.742662 0.651887 H\n0.676863 0.257338 0.848113 H\n0.840308 0.322108 0.472525 H\n0.340308 0.677892 0.027475 H\n0.159692 0.677892 0.527475 H\n0.659692 0.322108 0.972525 H\n0.139752 0.187073 0.400883 N\n0.639752 0.812927 0.099117 N\n0.860248 0.812927 0.599117 N\n0.360248 0.187073 0.900883 N\n0.173473 0.475915 0.442721 N\n0.673473 0.524085 0.057279 N\n0.826527 0.524085 0.557279 N\n0.326527 0.475915 0.942721 N\n0.231395 0.350529 0.279696 N\n0.731395 0.649471 0.220304 N\n0.768605 0.649471 0.720304 N\n0.268605 0.350529 0.779696 N\n0.068809 0.335213 0.507105 N\n0.568809 0.664787 0.992895 N\n0.931191 0.664787 0.492895 N\n0.431191 0.335213 0.007105 N\n0.159436 0.228025 0.625090 N\n0.659436 0.771975 0.874910 N\n0.840564 0.771975 0.374910 N\n0.340564 0.228025 0.125090 N\n0.956734 0.392792 0.337115 N\n0.456734 0.607208 0.162885 N\n0.043266 0.607208 0.662885 N\n0.543266 0.392792 0.837115 N\n0.917432 0.107557 0.299030 N\n0.417432 0.892443 0.200970 N\n0.082568 0.892443 0.700970 N\n0.582568 0.107557 0.799030 N\n0.970289 0.330381 0.117789 N\n0.470289 0.669619 0.382211 N\n0.029711 0.669619 0.882211 N\n0.529711 0.330381 0.617789 N\n0.943068 0.151788 0.522666 N\n0.443068 0.848212 0.977334 N\n0.056932 0.848212 0.477334 N\n0.556932 0.151788 0.022666 N\n0.851125 0.253383 0.414917 N\n0.351125 0.746617 0.085083 N\n0.148875 0.746617 0.585083 N\n0.648875 0.253383 0.914917 N\n0.200740 0.698479 0.208480 Cl\n0.700740 0.301521 0.291520 Cl\n0.799260 0.301521 0.791520 Cl\n0.299260 0.698479 0.708480 Cl\n0.293986 0.566145 0.396996 Cl\n0.793986 0.433855 0.103004 Cl\n0.706014 0.433855 0.603004 Cl\n0.206014 0.566145 0.896996 Cl\n0.244353 0.999533 0.373459 Cl\n0.744353 0.000467 0.126541 Cl\n0.755647 0.000467 0.626541 Cl\n0.255647 0.999533 0.873459 Cl\n0.161773 0.147376 0.163176 Cl\n0.661773 0.852624 0.336824 Cl\n0.838227 0.852624 0.836824 Cl\n0.338227 0.147376 0.663176 Cl\n0.892909 0.095346 0.054053 Cl\n0.392909 0.904654 0.445947 Cl\n0.107091 0.904654 0.945947 Cl\n0.607091 0.095346 0.554053 Cl\n0.010931 0.991323 0.170383 Cl\n0.510931 0.008677 0.329617 Cl\n0.989069 0.008677 0.829617 Cl\n0.489069 0.991323 0.670383 Cl\n0.928687 0.655258 0.120954 Cl\n0.428687 0.344742 0.379046 Cl\n0.071313 0.344742 0.879046 Cl\n0.571313 0.655258 0.620954 Cl\n0.052950 0.545743 0.193229 Cl\n0.552950 0.454257 0.306771 Cl\n0.947050 0.454257 0.806771 Cl\n0.447050 0.545743 0.693229 Cl\n",
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"formula_full": "P24 H32 N40 Cl32",
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{
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"id": "mp-772976",
"created_at": "2022-09-04T14:44:58.927408Z",
"structure_string": "Li8 Mn15 Ni1 O32\n1.0\n5.910788 -5.932573 0.000000\n5.910788 5.932573 0.000000\n-0.043651 0.000000 8.374421\nLi Mn Ni O\n8 15 1 32\ndirect\n0.121474 0.126463 0.625989 Li\n0.878526 0.374011 0.873537 Li\n0.873537 0.878526 0.374011 Li\n0.625989 0.121474 0.126463 Li\n0.623124 0.623124 0.623124 Li\n0.376876 0.376876 0.376876 Li\n0.374011 0.873537 0.878526 Li\n0.126463 0.625989 0.121474 Li\n0.004635 0.248843 0.252229 Mn\n0.000000 0.504061 0.495939 Mn\n0.995365 0.747771 0.751157 Mn\n0.750560 0.500000 0.249440 Mn\n0.756609 0.243391 0.500000 Mn\n0.747771 0.751157 0.995365 Mn\n0.751157 0.995365 0.747771 Mn\n0.504061 0.495939 0.000000 Mn\n0.500000 0.249440 0.750560 Mn\n0.500000 0.756609 0.243391 Mn\n0.495939 0.000000 0.504061 Mn\n0.248843 0.252229 0.004635 Mn\n0.243391 0.500000 0.756609 Mn\n0.252229 0.004635 0.248843 Mn\n0.249440 0.750560 0.500000 Mn\n0.000000 0.000000 0.000000 Ni\n0.019488 0.248762 0.022904 O\n0.022904 0.019488 0.248762 O\n0.011609 0.737506 0.513901 O\n0.997544 0.516390 0.726701 O\n0.002456 0.273299 0.483610 O\n0.988391 0.486099 0.262494 O\n0.977096 0.751238 0.980512 O\n0.980512 0.977096 0.751238 O\n0.776258 0.241266 0.269047 O\n0.769179 0.495668 0.483141 O\n0.760870 0.760870 0.760870 O\n0.751238 0.980512 0.977096 O\n0.730953 0.758734 0.223742 O\n0.737506 0.513901 0.011609 O\n0.758734 0.223742 0.730953 O\n0.726701 0.997544 0.516390 O\n0.516859 0.504332 0.230821 O\n0.516390 0.726701 0.997544 O\n0.513901 0.011609 0.737506 O\n0.504332 0.230821 0.516859 O\n0.495668 0.483141 0.769179 O\n0.486099 0.262494 0.988391 O\n0.483610 0.002456 0.273299 O\n0.483141 0.769179 0.495668 O\n0.273299 0.483610 0.002456 O\n0.241266 0.269047 0.776258 O\n0.262494 0.988391 0.486099 O\n0.269047 0.776258 0.241266 O\n0.248762 0.022904 0.019488 O\n0.239130 0.239130 0.239130 O\n0.230821 0.516859 0.504332 O\n0.223742 0.730953 0.758734 O\n",
"nsites": 56,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Ni",
"O"
],
"chemical_system": "Li-Mn-Ni-O",
"density": 4.100393743769859,
"density_atomic": 0.09534869809080433,
"volume": 587.3179300955844,
"volume_molar": 6.315912939120445,
"formula_full": "Li8 Mn15 Ni1 O32",
"formula_reduced": "Li8Mn15NiO32",
"formula_anonymous": "AB8C15D32",
"energy": -430.9809026,
"energy_per_atom": -7.696087546428571,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -381.4359026,
"band_gap": 0.5663,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 52.9926385,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:45.591000Z",
"spacegroup": 155
}
]
}