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{
"id": "mp-1195801",
"created_at": "2022-09-04T14:46:20.839958Z",
"structure_string": "Mn4 As8 H64 S32 N16\n1.0\n9.011743 0.000000 0.000000\n0.000000 9.407504 0.000000\n0.000000 6.604637 21.222658\nMn As H S N\n4 8 64 32 16\ndirect\n0.123703 0.627889 0.041361 Mn\n0.876297 0.372111 0.958639 Mn\n0.123703 0.372111 0.458639 Mn\n0.876297 0.627889 0.541361 Mn\n0.840567 0.397266 0.105248 As\n0.159433 0.602734 0.894752 As\n0.840567 0.602734 0.394752 As\n0.159433 0.397266 0.605248 As\n0.298139 0.815891 0.125219 As\n0.701861 0.184109 0.874781 As\n0.298139 0.184109 0.374781 As\n0.701861 0.815891 0.625219 As\n0.657139 0.418594 0.239772 H\n0.342861 0.581406 0.760228 H\n0.657139 0.581406 0.260228 H\n0.342861 0.418594 0.739772 H\n0.523126 0.546033 0.211049 H\n0.476874 0.453967 0.788951 H\n0.523126 0.453967 0.288951 H\n0.476874 0.546033 0.711049 H\n0.347869 0.819631 0.290268 H\n0.652131 0.180369 0.709732 H\n0.347869 0.180369 0.209732 H\n0.652131 0.819631 0.790268 H\n0.417669 0.891834 0.347662 H\n0.582331 0.108166 0.652338 H\n0.417669 0.108166 0.152338 H\n0.582331 0.891834 0.847662 H\n0.342323 0.717464 0.366404 H\n0.657677 0.282536 0.633596 H\n0.342323 0.282536 0.133596 H\n0.657677 0.717464 0.866404 H\n0.510291 0.754755 0.329836 H\n0.489709 0.245245 0.670164 H\n0.510291 0.245245 0.170164 H\n0.489709 0.754755 0.829836 H\n0.995433 0.522312 0.209281 H\n0.004567 0.477688 0.790719 H\n0.995433 0.477688 0.290719 H\n0.004567 0.522312 0.709281 H\n0.124659 0.405828 0.254418 H\n0.875341 0.594172 0.745582 H\n0.124659 0.594172 0.245582 H\n0.875341 0.405828 0.754418 H\n0.835493 0.049357 0.159352 H\n0.164507 0.950643 0.840648 H\n0.835493 0.950643 0.340648 H\n0.164507 0.049357 0.659352 H\n0.973848 0.919719 0.166194 H\n0.026152 0.080281 0.833806 H\n0.973848 0.080281 0.333806 H\n0.026152 0.919719 0.666194 H\n0.801273 0.892036 0.138950 H\n0.198727 0.107964 0.861050 H\n0.801273 0.107964 0.361050 H\n0.198727 0.892036 0.638950 H\n0.916507 0.022397 0.094626 H\n0.083493 0.977603 0.905374 H\n0.916507 0.977603 0.405374 H\n0.083493 0.022397 0.594626 H\n0.584672 0.802146 0.049047 H\n0.415328 0.197854 0.950953 H\n0.584672 0.197854 0.450953 H\n0.415328 0.802146 0.549047 H\n0.627189 0.665216 0.014478 H\n0.372811 0.334784 0.985522 H\n0.627189 0.334784 0.485522 H\n0.372811 0.665216 0.514478 H\n0.538199 0.827275 0.973496 H\n0.461801 0.172725 0.026504 H\n0.538199 0.172725 0.526504 H\n0.461801 0.827275 0.473496 H\n0.716234 0.833926 0.993502 H\n0.283766 0.166074 0.006498 H\n0.716234 0.166074 0.506498 H\n0.283766 0.833926 0.493502 H\n0.768309 0.249433 0.196281 S\n0.231691 0.750567 0.803719 S\n0.768309 0.750567 0.303719 S\n0.231691 0.249433 0.696281 S\n0.674366 0.409038 0.032015 S\n0.325634 0.590962 0.967985 S\n0.674366 0.590962 0.467985 S\n0.325634 0.409038 0.532015 S\n0.042168 0.327111 0.065367 S\n0.957832 0.672889 0.934633 S\n0.042168 0.672889 0.434633 S\n0.957832 0.327111 0.565367 S\n0.897510 0.619879 0.110485 S\n0.102490 0.380121 0.889515 S\n0.897510 0.380121 0.389515 S\n0.102490 0.619879 0.610485 S\n0.330489 0.581123 0.131026 S\n0.669511 0.418877 0.868974 S\n0.330489 0.418877 0.368974 S\n0.669511 0.581123 0.631026 S\n0.157366 0.901680 0.041209 S\n0.842634 0.098320 0.958791 S\n0.157366 0.098320 0.458791 S\n0.842634 0.901680 0.541209 S\n0.511804 0.931587 0.114821 S\n0.488196 0.068413 0.885179 S\n0.511804 0.068413 0.385179 S\n0.488196 0.931587 0.614821 S\n0.190185 0.844309 0.209029 S\n0.809815 0.155691 0.790971 S\n0.190185 0.155691 0.290971 S\n0.809815 0.844309 0.709029 S\n0.591095 0.500000 0.250000 N\n0.408905 0.500000 0.750000 N\n0.403925 0.795137 0.333598 N\n0.596075 0.204863 0.666402 N\n0.403925 0.204863 0.166402 N\n0.596075 0.795137 0.833598 N\n0.059838 0.500000 0.250000 N\n0.940162 0.500000 0.750000 N\n0.880349 0.970479 0.139988 N\n0.119651 0.029521 0.860012 N\n0.880349 0.029521 0.360012 N\n0.119651 0.970479 0.639988 N\n0.616643 0.779777 0.007426 N\n0.383357 0.220223 0.992574 N\n0.616643 0.220223 0.492574 N\n0.383357 0.779777 0.507426 N\n",
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"formula_full": "Mn4 As8 H64 S32 N16",
"formula_reduced": "MnAs2H16(S2N)4",
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"energy": -618.46785883,
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},
{
"id": "mp-1039945",
"created_at": "2022-09-04T14:46:20.709901Z",
"structure_string": "Rb1 Mg30 Si1 O32\n1.0\n8.662137 0.000000 0.000000\n0.000000 8.662137 0.000000\n0.000000 0.000000 8.557142\nRb Mg Si O\n1 30 1 32\ndirect\n0.000000 0.000000 0.500000 Rb\n0.500000 0.000000 0.000000 Mg\n0.500000 0.000000 0.500000 Mg\n0.000000 0.500000 0.000000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.257025 0.000000 0.250610 Mg\n0.257025 0.000000 0.749390 Mg\n0.742975 0.000000 0.250610 Mg\n0.742975 0.000000 0.749390 Mg\n0.251332 0.500000 0.250704 Mg\n0.251332 0.500000 0.749296 Mg\n0.748668 0.500000 0.250704 Mg\n0.748668 0.500000 0.749296 Mg\n0.000000 0.257025 0.250610 Mg\n0.000000 0.257025 0.749390 Mg\n0.500000 0.251332 0.250704 Mg\n0.500000 0.251332 0.749296 Mg\n0.000000 0.742975 0.250610 Mg\n0.000000 0.742975 0.749390 Mg\n0.500000 0.748668 0.250704 Mg\n0.500000 0.748668 0.749296 Mg\n0.250813 0.250813 0.000000 Mg\n0.254061 0.254061 0.500000 Mg\n0.749187 0.250813 0.000000 Mg\n0.745939 0.254061 0.500000 Mg\n0.250813 0.749187 0.000000 Mg\n0.254061 0.745939 0.500000 Mg\n0.749187 0.749187 0.000000 Mg\n0.745939 0.745939 0.500000 Mg\n0.000000 0.000000 0.000000 Si\n0.000000 0.226581 0.000000 O\n0.000000 0.278550 0.500000 O\n0.500000 0.247436 0.000000 O\n0.500000 0.255290 0.500000 O\n0.000000 0.773419 0.000000 O\n0.000000 0.721450 0.500000 O\n0.500000 0.752564 0.000000 O\n0.500000 0.744710 0.500000 O\n0.248471 0.248471 0.249413 O\n0.248471 0.248471 0.750587 O\n0.751529 0.248471 0.249413 O\n0.751529 0.248471 0.750587 O\n0.248471 0.751529 0.249413 O\n0.248471 0.751529 0.750587 O\n0.751529 0.751529 0.249413 O\n0.751529 0.751529 0.750587 O\n0.000000 0.000000 0.203196 O\n0.000000 0.000000 0.796804 O\n0.500000 0.000000 0.239783 O\n0.500000 0.000000 0.760217 O\n0.000000 0.500000 0.239783 O\n0.000000 0.500000 0.760217 O\n0.500000 0.500000 0.246807 O\n0.500000 0.500000 0.753193 O\n0.226581 0.000000 0.000000 O\n0.278550 0.000000 0.500000 O\n0.773419 0.000000 0.000000 O\n0.721450 0.000000 0.500000 O\n0.247436 0.500000 0.000000 O\n0.255290 0.500000 0.500000 O\n0.752564 0.500000 0.000000 O\n0.744710 0.500000 0.500000 O\n",
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"elements": [
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{
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"structure_string": "K8 Mg2 Mo6 O24\n1.0\n7.997712 0.000000 0.000000\n-2.908384 9.648364 0.000000\n-2.888827 -1.420301 9.632980\nK Mg Mo O\n8 2 6 24\ndirect\n0.000000 0.500000 0.500000 K\n0.782821 0.739356 0.275306 K\n0.217179 0.260644 0.724694 K\n0.748580 0.027794 0.974996 K\n0.251420 0.972206 0.025004 K\n0.356007 0.932217 0.613199 K\n0.643993 0.067783 0.386801 K\n0.500000 0.500000 0.500000 K\n0.831568 0.626882 0.945302 Mg\n0.168432 0.373118 0.054698 Mg\n0.768955 0.317518 0.760491 Mo\n0.231045 0.682482 0.239509 Mo\n0.876610 0.859676 0.683794 Mo\n0.123390 0.140324 0.316206 Mo\n0.383721 0.650625 0.889808 Mo\n0.616279 0.349375 0.110192 Mo\n0.787038 0.284498 0.592139 O\n0.212962 0.715502 0.407861 O\n0.833461 0.715244 0.553786 O\n0.166539 0.284756 0.446214 O\n0.558146 0.198729 0.766880 O\n0.441854 0.801271 0.233120 O\n0.882381 0.807267 0.854618 O\n0.117619 0.192733 0.145382 O\n0.764732 0.497566 0.768027 O\n0.235268 0.502434 0.231973 O\n0.701374 0.940122 0.630939 O\n0.298626 0.059878 0.369061 O\n0.094945 0.986817 0.705082 O\n0.905055 0.013183 0.294918 O\n0.612604 0.654077 0.991518 O\n0.387396 0.345923 0.008482 O\n0.214693 0.573780 0.974074 O\n0.785307 0.426220 0.025926 O\n0.392821 0.827538 0.869955 O\n0.607179 0.172462 0.130045 O\n0.319599 0.551657 0.721925 O\n0.680401 0.448343 0.278075 O\n0.964300 0.280132 0.878596 O\n0.035700 0.719868 0.121404 O\n",
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{
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"structure_string": "Sm2 Mn6\n1.0\n3.011444 -5.215975 0.000000\n3.011444 5.215975 0.000000\n0.000000 0.000000 4.628898\nSm Mn\n2 6\ndirect\n0.666667 0.333333 0.250000 Sm\n0.333333 0.666667 0.750000 Sm\n0.853465 0.146535 0.750000 Mn\n0.293070 0.146535 0.750000 Mn\n0.853465 0.706930 0.750000 Mn\n0.146535 0.853465 0.250000 Mn\n0.706930 0.853465 0.250000 Mn\n0.146535 0.293070 0.250000 Mn\n",
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{
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{
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{
"id": "mp-32081",
"created_at": "2022-09-04T14:46:20.730229Z",
"structure_string": "Li2 Mo4 P6 O24\n1.0\n2.687729 4.097212 0.000000\n-2.687729 4.097212 0.000000\n0.000000 0.980038 20.294490\nLi Mo P O\n2 4 6 24\ndirect\n0.999914 0.999914 0.662121 Li\n0.000086 0.000086 0.337879 Li\n0.000000 0.000000 0.000000 Mo\n0.988008 0.988008 0.168408 Mo\n0.000000 0.000000 0.500000 Mo\n0.011992 0.011992 0.831592 Mo\n0.340235 0.340235 0.578651 P\n0.329412 0.329412 0.245823 P\n0.645283 0.645283 0.082648 P\n0.659765 0.659765 0.421349 P\n0.670589 0.670589 0.754177 P\n0.354717 0.354717 0.917352 P\n0.781633 0.309574 0.430080 O\n0.789868 0.323341 0.763127 O\n0.777220 0.777220 0.818169 O\n0.323341 0.789868 0.763127 O\n0.769673 0.769673 0.691163 O\n0.707075 0.227660 0.915837 O\n0.218367 0.690426 0.569920 O\n0.232368 0.232368 0.515790 O\n0.238969 0.238969 0.641183 O\n0.254418 0.254418 0.855525 O\n0.676659 0.210132 0.236873 O\n0.745066 0.745066 0.017772 O\n0.230327 0.230327 0.308837 O\n0.761031 0.761031 0.358817 O\n0.745582 0.745582 0.144475 O\n0.254934 0.254934 0.982228 O\n0.292925 0.772340 0.084163 O\n0.222780 0.222780 0.181831 O\n0.210132 0.676659 0.236873 O\n0.227660 0.707075 0.915837 O\n0.772340 0.292925 0.084163 O\n0.767632 0.767632 0.484210 O\n0.690426 0.218367 0.569920 O\n0.309574 0.781633 0.430080 O\n",
"nsites": 36,
"nelements": 4,
"elements": [
"Li",
"Mo",
"P",
"O"
],
"chemical_system": "Li-Mo-O-P",
"density": 3.5942197867807906,
"density_atomic": 0.08054163653229822,
"volume": 446.97378337431155,
"volume_molar": 7.477052887527368,
"formula_full": "Li2 Mo4 P6 O24",
"formula_reduced": "LiMo2(PO4)3",
"formula_anonymous": "AB2C3D12",
"energy": -285.88261964,
"energy_per_atom": -7.941183878888888,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -256.58661964,
"band_gap": 0.8795000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.9996967,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:27.513000Z",
"spacegroup": 12
}
]
}