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{
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{
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"structure_string": "Na1 Mg14 Si1 O16\n1.0\n8.580960 0.000000 0.000000\n0.000000 8.500131 0.000000\n0.000000 0.000000 4.305260\nNa Mg Si O\n1 14 1 16\ndirect\n-0.000000 0.500000 0.000000 Na\n0.500000 0.000000 0.000000 Mg\n0.500000 0.500000 0.000000 Mg\n-0.000000 0.256219 0.500000 Mg\n-0.000000 0.743781 0.500000 Mg\n0.500000 0.252259 0.500000 Mg\n0.500000 0.747741 0.500000 Mg\n0.251186 -0.000000 0.500000 Mg\n0.247626 0.500000 0.500000 Mg\n0.748814 -0.000000 0.500000 Mg\n0.752374 0.500000 0.500000 Mg\n0.251951 0.254578 -0.000000 Mg\n0.251951 0.745422 0.000000 Mg\n0.748049 0.254578 0.000000 Mg\n0.748049 0.745422 0.000000 Mg\n-0.000000 0.000000 0.000000 Si\n0.242314 0.000000 0.000000 O\n0.263203 0.500000 0.000000 O\n0.757686 0.000000 0.000000 O\n0.736797 0.500000 0.000000 O\n0.248645 0.248481 0.500000 O\n0.248645 0.751519 0.500000 O\n0.751355 0.248481 0.500000 O\n0.751355 0.751519 0.500000 O\n-0.000000 0.000000 0.500000 O\n-0.000000 0.500000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.500000 0.500000 0.500000 O\n-0.000000 0.220779 -0.000000 O\n-0.000000 0.779221 0.000000 O\n0.500000 0.244873 0.000000 O\n0.500000 0.755127 -0.000000 O\n",
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{
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{
"id": "mp-12187",
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"structure_string": "Na8 Mg8 Si24 O60\n1.0\n7.204759 -8.882291 0.000000\n7.204759 8.882291 0.000000\n0.000000 0.000000 10.320221\nNa Mg Si O\n8 8 24 60\ndirect\n0.019150 0.480850 0.750000 Na\n0.480850 0.019150 0.250000 Na\n0.980850 0.519150 0.250000 Na\n0.519150 0.980850 0.750000 Na\n0.091525 0.908475 0.760800 Na\n0.408475 0.591525 0.260800 Na\n0.908475 0.091525 0.239200 Na\n0.591525 0.408475 0.739200 Na\n0.339299 0.160701 0.750000 Mg\n0.160701 0.339299 0.250000 Mg\n0.660701 0.839299 0.250000 Mg\n0.839299 0.660701 0.750000 Mg\n0.251345 0.251345 0.500000 Mg\n0.248655 0.248655 0.000000 Mg\n0.748655 0.748655 0.500000 Mg\n0.751345 0.751345 0.000000 Mg\n0.304420 0.920533 0.959725 Si\n0.195580 0.579467 0.459725 Si\n0.920533 0.304420 0.040275 Si\n0.579467 0.195580 0.540275 Si\n0.695580 0.079467 0.040275 Si\n0.804420 0.420533 0.540275 Si\n0.079467 0.695580 0.959725 Si\n0.420533 0.804420 0.459725 Si\n0.185552 0.036077 0.189596 Si\n0.314448 0.463923 0.689596 Si\n0.036077 0.185552 0.810404 Si\n0.463923 0.314448 0.310404 Si\n0.814448 0.963923 0.810404 Si\n0.685552 0.536077 0.310404 Si\n0.963923 0.814448 0.189596 Si\n0.536077 0.685552 0.689596 Si\n0.242351 0.978564 0.486332 Si\n0.257649 0.521436 0.986332 Si\n0.978564 0.242351 0.513668 Si\n0.521436 0.257649 0.013668 Si\n0.757649 0.021436 0.513668 Si\n0.742351 0.478564 0.013668 Si\n0.021436 0.757649 0.486332 Si\n0.478564 0.742351 0.986332 Si\n0.818403 0.181597 0.059988 O\n0.681597 0.318403 0.559988 O\n0.181597 0.818403 0.940012 O\n0.318403 0.681597 0.440012 O\n0.947498 0.052502 0.821858 O\n0.552502 0.447498 0.321858 O\n0.052502 0.947498 0.178142 O\n0.447498 0.552502 0.678142 O\n0.879896 0.120104 0.475622 O\n0.620104 0.379896 0.975622 O\n0.120104 0.879896 0.524378 O\n0.379896 0.620104 0.024378 O\n0.329896 0.994667 0.828965 O\n0.170104 0.505333 0.328965 O\n0.994667 0.329896 0.171035 O\n0.505333 0.170104 0.671035 O\n0.670104 0.005333 0.171035 O\n0.829896 0.494667 0.671035 O\n0.005333 0.670104 0.828965 O\n0.494667 0.829896 0.328965 O\n0.284004 0.997753 0.090489 O\n0.215996 0.502247 0.590489 O\n0.997753 0.284004 0.909511 O\n0.502247 0.215996 0.409511 O\n0.759653 0.981988 0.666696 O\n0.715996 0.002247 0.909511 O\n0.002247 0.715996 0.090489 O\n0.497753 0.784004 0.590489 O\n0.172029 0.169776 0.158287 O\n0.327971 0.330224 0.658287 O\n0.169776 0.172029 0.841713 O\n0.330224 0.327971 0.341713 O\n0.827971 0.830224 0.841713 O\n0.672029 0.669776 0.341713 O\n0.830224 0.827971 0.158287 O\n0.669776 0.672029 0.658287 O\n0.240347 0.018012 0.333304 O\n0.259653 0.481988 0.833304 O\n0.018012 0.240347 0.666696 O\n0.481988 0.259653 0.166696 O\n0.415753 0.857612 0.002764 O\n0.084247 0.642388 0.502764 O\n0.857612 0.415753 0.997236 O\n0.642388 0.084247 0.497236 O\n0.584247 0.142388 0.997236 O\n0.915753 0.357612 0.497236 O\n0.142388 0.584247 0.002764 O\n0.357612 0.915753 0.502764 O\n0.593277 0.750344 0.077294 O\n0.906723 0.749656 0.577294 O\n0.750344 0.593277 0.922706 O\n0.749656 0.906723 0.422706 O\n0.406723 0.249656 0.922706 O\n0.093277 0.250344 0.422706 O\n0.249656 0.406723 0.077294 O\n0.250344 0.093277 0.577294 O\n0.518012 0.740347 0.833304 O\n0.981988 0.759653 0.333304 O\n0.740347 0.518012 0.166696 O\n0.784004 0.497753 0.409511 O\n",
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"elements": [
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"formula_full": "Na8 Mg8 Si24 O60",
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"spacegroup": 64
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{
"id": "mp-560603",
"created_at": "2022-09-04T14:40:24.424344Z",
"structure_string": "Na4 Mg2 Si10 O24\n1.0\n8.737959 0.000000 0.000000\n0.000000 5.333760 0.000000\n0.000000 2.347013 9.045633\nNa Mg Si O\n4 2 10 24\ndirect\n0.542906 0.000000 0.750000 Na\n0.457094 0.000000 0.250000 Na\n0.948544 0.500000 0.750000 Na\n0.051456 0.500000 0.250000 Na\n0.346105 0.500000 0.750000 Mg\n0.653895 0.500000 0.250000 Mg\n0.665649 0.301986 0.963359 Si\n0.151351 0.180595 0.044450 Si\n0.151351 0.819405 0.455550 Si\n0.334351 0.301986 0.463359 Si\n0.848649 0.819405 0.955550 Si\n0.334351 0.698014 0.036641 Si\n0.848649 0.180595 0.544450 Si\n0.152114 0.000000 0.750000 Si\n0.665649 0.698014 0.536641 Si\n0.847886 0.000000 0.250000 Si\n0.246348 0.585792 0.408575 O\n0.504131 0.308555 0.401569 O\n0.753652 0.414208 0.591425 O\n0.504131 0.691445 0.098431 O\n0.766251 0.899256 0.612111 O\n0.306336 0.200359 0.644250 O\n0.156020 0.761045 0.638064 O\n0.693664 0.799641 0.355750 O\n0.693664 0.200359 0.144250 O\n0.753652 0.585792 0.908575 O\n0.233749 0.899256 0.112111 O\n0.246348 0.414208 0.091425 O\n0.306336 0.799641 0.855750 O\n0.495869 0.308555 0.901569 O\n0.843980 0.238955 0.361936 O\n0.233749 0.100744 0.387889 O\n0.985584 0.817641 0.375633 O\n0.985584 0.182359 0.124367 O\n0.014416 0.817641 0.875633 O\n0.495869 0.691445 0.598431 O\n0.014416 0.182359 0.624367 O\n0.156020 0.238955 0.861936 O\n0.766251 0.100744 0.887889 O\n0.843980 0.761045 0.138064 O\n",
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{
"id": "mp-1039959",
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"structure_string": "Na1 Mg30 Si1 O32\n1.0\n8.548928 0.000000 0.000000\n0.000000 8.548928 0.000000\n0.000000 0.000000 8.550703\nNa Mg Si O\n1 30 1 32\ndirect\n0.500000 0.500000 0.000000 Na\n0.000000 0.500000 0.000000 Mg\n0.500000 0.000000 0.000000 Mg\n0.000000 0.000000 0.500000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.000000 0.500000 Mg\n0.500000 0.500000 0.500000 Mg\n0.253437 0.253437 0.000000 Mg\n0.253437 0.746563 0.000000 Mg\n0.746563 0.253437 0.000000 Mg\n0.746563 0.746563 0.000000 Mg\n0.251263 0.251263 0.500000 Mg\n0.251263 0.748737 0.500000 Mg\n0.748737 0.251263 0.500000 Mg\n0.748737 0.748737 0.500000 Mg\n0.000000 0.252117 0.251347 Mg\n0.000000 0.747883 0.251347 Mg\n0.500000 0.252160 0.249481 Mg\n0.500000 0.747840 0.249481 Mg\n0.000000 0.252117 0.748653 Mg\n0.000000 0.747883 0.748653 Mg\n0.500000 0.252160 0.750519 Mg\n0.500000 0.747840 0.750519 Mg\n0.252117 0.000000 0.251347 Mg\n0.252160 0.500000 0.249481 Mg\n0.747883 0.000000 0.251347 Mg\n0.747840 0.500000 0.249481 Mg\n0.252117 0.000000 0.748653 Mg\n0.252160 0.500000 0.750519 Mg\n0.747883 0.000000 0.748653 Mg\n0.747840 0.500000 0.750519 Mg\n0.000000 0.000000 0.000000 Si\n0.000000 0.000000 0.223943 O\n0.000000 0.500000 0.248720 O\n0.500000 0.000000 0.248720 O\n0.500000 0.500000 0.262957 O\n0.000000 0.000000 0.776057 O\n0.000000 0.500000 0.751280 O\n0.500000 0.000000 0.751280 O\n0.500000 0.500000 0.737043 O\n0.248853 0.248853 0.248784 O\n0.248853 0.751147 0.248784 O\n0.751147 0.248853 0.248784 O\n0.751147 0.751147 0.248784 O\n0.248853 0.248853 0.751216 O\n0.248853 0.751147 0.751216 O\n0.751147 0.248853 0.751216 O\n0.751147 0.751147 0.751216 O\n0.000000 0.219209 0.000000 O\n0.000000 0.780791 0.000000 O\n0.500000 0.233465 0.000000 O\n0.500000 0.766535 0.000000 O\n0.000000 0.245436 0.500000 O\n0.000000 0.754564 0.500000 O\n0.500000 0.246260 0.500000 O\n0.500000 0.753740 0.500000 O\n0.219209 0.000000 0.000000 O\n0.233465 0.500000 0.000000 O\n0.780791 0.000000 0.000000 O\n0.766535 0.500000 0.000000 O\n0.245436 0.000000 0.500000 O\n0.246260 0.500000 0.500000 O\n0.754564 0.000000 0.500000 O\n0.753740 0.500000 0.500000 O\n",
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{
"id": "mp-1199476",
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"id": "mp-1221159",
"created_at": "2022-09-04T14:43:14.911003Z",
"structure_string": "Na4 Mg12 Si16 O48\n1.0\n18.430041 0.000000 0.000000\n0.000000 5.286342 0.000000\n0.000000 2.206433 9.630060\nNa Mg Si O\n4 12 16 48\ndirect\n0.249468 0.943712 0.271611 Na\n0.749468 0.056288 0.728389 Na\n0.976649 0.520184 0.743191 Na\n0.476649 0.479816 0.256809 Na\n0.067180 0.013143 0.750499 Mg\n0.567180 0.986857 0.249501 Mg\n0.929985 0.986723 0.249478 Mg\n0.429985 0.013277 0.750522 Mg\n0.248056 0.013375 0.751372 Mg\n0.748056 0.986625 0.248628 Mg\n0.148029 0.513280 0.749455 Mg\n0.648029 0.486720 0.250545 Mg\n0.846996 0.487472 0.249230 Mg\n0.346996 0.512528 0.750770 Mg\n0.008696 0.487919 0.246063 Mg\n0.508696 0.512081 0.753937 Mg\n0.581991 0.204832 0.547239 Si\n0.081991 0.795168 0.452761 Si\n0.420898 0.797407 0.459716 Si\n0.920898 0.202593 0.540284 Si\n0.079433 0.232231 0.044033 Si\n0.579433 0.767769 0.955967 Si\n0.921301 0.776249 0.959553 Si\n0.421301 0.223751 0.040447 Si\n0.164195 0.741445 0.032223 Si\n0.664195 0.258555 0.967777 Si\n0.833719 0.267079 0.970650 Si\n0.333719 0.732921 0.029350 Si\n0.665540 0.710810 0.531048 Si\n0.165540 0.289190 0.468952 Si\n0.333716 0.290321 0.471848 Si\n0.833716 0.709679 0.528152 Si\n0.750148 0.741035 0.585657 O\n0.250148 0.258965 0.414343 O\n0.748340 0.373194 0.316629 O\n0.248340 0.626806 0.683371 O\n0.616997 0.905280 0.605356 O\n0.116997 0.094720 0.394644 O\n0.381452 0.087358 0.403989 O\n0.881452 0.912642 0.596011 O\n0.131594 0.971606 0.102705 O\n0.631594 0.028394 0.897295 O\n0.868088 0.034843 0.904785 O\n0.368088 0.965157 0.095215 O\n0.161346 0.814147 0.864682 O\n0.661346 0.185853 0.135318 O\n0.837420 0.186880 0.138469 O\n0.337420 0.813120 0.861531 O\n0.078244 0.289751 0.876104 O\n0.578244 0.710249 0.123896 O\n0.924654 0.705587 0.131476 O\n0.424654 0.294413 0.868524 O\n0.119932 0.474727 0.102676 O\n0.619932 0.525273 0.897324 O\n0.875450 0.540390 0.907367 O\n0.375450 0.459610 0.092633 O\n0.510127 0.242687 0.635495 O\n0.010127 0.757313 0.364505 O\n0.496306 0.782441 0.384995 O\n0.996306 0.217559 0.615005 O\n0.004101 0.216856 0.129289 O\n0.504101 0.783144 0.870711 O\n0.998502 0.804450 0.887453 O\n0.498502 0.195550 0.112547 O\n0.578443 0.262260 0.379143 O\n0.078443 0.737740 0.620857 O\n0.425020 0.729345 0.631433 O\n0.925020 0.270655 0.368567 O\n0.643018 0.406864 0.595465 O\n0.143018 0.593136 0.404535 O\n0.361081 0.590569 0.411015 O\n0.861081 0.409431 0.588985 O\n0.248235 0.394837 0.816683 O\n0.748235 0.605163 0.183317 O\n0.249274 0.707820 0.089673 O\n0.749274 0.292180 0.910327 O\n0.661129 0.791813 0.363735 O\n0.161129 0.208187 0.636265 O\n0.338346 0.209959 0.639411 O\n0.838346 0.790041 0.360589 O\n",
"nsites": 80,
"nelements": 4,
"elements": [
"Na",
"Mg",
"Si",
"O"
],
"chemical_system": "Mg-Na-O-Si",
"density": 2.833469619821839,
"density_atomic": 0.08526669627565117,
"volume": 938.2326687241999,
"volume_molar": 7.062711495859477,
"formula_full": "Na4 Mg12 Si16 O48",
"formula_reduced": "NaMg3(SiO3)4",
"formula_anonymous": "AB3C4D12",
"energy": -583.65126279,
"energy_per_atom": -7.295640784875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -561.33126279,
"band_gap": 3.2656,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 4.75e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:17.890000Z",
"spacegroup": 4
}
]
}