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{
"id": "mp-556871",
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"O",
"F"
],
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"formula_full": "Na24 Fe16 P16 O64 F24",
"formula_reduced": "Na3Fe2P2O8F3",
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"updated_at": "2021-11-28T01:35:18.555000Z",
"spacegroup": 135
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{
"id": "mp-560306",
"created_at": "2022-09-04T14:48:23.952314Z",
"structure_string": "Rb4 Mn16 P12 O48\n1.0\n6.532987 0.000000 0.000000\n0.000000 10.044982 0.000000\n0.000000 0.000000 16.979676\nRb Mn P O\n4 16 12 48\ndirect\n0.000000 0.706755 0.532838 Rb\n0.500000 0.793245 0.032838 Rb\n0.000000 0.293245 0.467162 Rb\n0.500000 0.206755 0.967162 Rb\n0.000000 0.020419 0.860496 Mn\n0.748610 0.248276 0.203677 Mn\n0.000000 0.539904 0.095643 Mn\n0.500000 0.520419 0.639504 Mn\n0.500000 0.039904 0.404357 Mn\n0.500000 0.960096 0.595643 Mn\n0.000000 0.979581 0.139504 Mn\n0.748610 0.751724 0.796323 Mn\n0.000000 0.460096 0.904357 Mn\n0.248610 0.748276 0.296323 Mn\n0.500000 0.479581 0.360496 Mn\n0.251390 0.248276 0.203677 Mn\n0.751390 0.251724 0.703677 Mn\n0.251390 0.751724 0.796323 Mn\n0.248610 0.251724 0.703677 Mn\n0.751390 0.748276 0.296323 Mn\n0.500000 0.539845 0.168434 P\n0.500000 0.460155 0.831566 P\n0.500000 0.713940 0.463060 P\n0.000000 0.960155 0.668434 P\n0.000000 0.541033 0.717047 P\n0.000000 0.458967 0.282953 P\n0.000000 0.213940 0.036940 P\n0.500000 0.958967 0.217047 P\n0.000000 0.039845 0.331566 P\n0.000000 0.786060 0.963060 P\n0.500000 0.041033 0.782953 P\n0.500000 0.286060 0.536940 P\n0.689197 0.329706 0.587604 O\n0.000000 0.114363 0.685032 O\n0.310803 0.329706 0.587604 O\n0.803167 0.408392 0.323093 O\n0.306274 0.581400 0.124015 O\n0.500000 0.614363 0.814968 O\n0.500000 0.612426 0.252711 O\n0.500000 0.113676 0.226710 O\n0.189197 0.170294 0.087604 O\n0.303167 0.091608 0.823093 O\n0.000000 0.885637 0.314968 O\n0.000000 0.887574 0.752711 O\n0.803167 0.591608 0.676907 O\n0.693726 0.581400 0.124015 O\n0.696833 0.908392 0.176907 O\n0.500000 0.105572 0.697346 O\n0.500000 0.354064 0.456401 O\n0.500000 0.645936 0.543599 O\n0.689197 0.670294 0.412396 O\n0.000000 0.613676 0.273290 O\n0.000000 0.386324 0.726710 O\n0.696833 0.091608 0.823093 O\n0.000000 0.605572 0.802654 O\n0.500000 0.886324 0.773290 O\n0.810803 0.170294 0.087604 O\n0.000000 0.145936 0.956401 O\n0.500000 0.894428 0.302654 O\n0.000000 0.632982 0.978089 O\n0.196833 0.591608 0.676907 O\n0.303167 0.908392 0.176907 O\n0.193726 0.081400 0.375985 O\n0.806274 0.918600 0.624015 O\n0.806274 0.081400 0.375985 O\n0.500000 0.867018 0.478089 O\n0.000000 0.394428 0.197346 O\n0.693726 0.418600 0.875985 O\n0.500000 0.132982 0.521911 O\n0.810803 0.829706 0.912396 O\n0.500000 0.385637 0.185032 O\n0.189197 0.829706 0.912396 O\n0.000000 0.112426 0.247289 O\n0.306274 0.418600 0.875985 O\n0.000000 0.854064 0.043599 O\n0.000000 0.367018 0.021911 O\n0.500000 0.387574 0.747289 O\n0.310803 0.670294 0.412396 O\n0.193726 0.918600 0.624015 O\n0.196833 0.408392 0.323093 O\n",
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"elements": [
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"formula_full": "Rb4 Mn16 P12 O48",
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{
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"created_at": "2022-09-04T14:41:03.805938Z",
"structure_string": "K4 Mn16 P12 O48\n1.0\n6.644762 0.000000 0.000000\n0.000000 10.210182 0.000000\n0.000000 0.000000 16.315977\nK Mn P O\n4 16 12 48\ndirect\n0.250000 0.251189 0.785878 K\n0.750000 0.248811 0.285878 K\n0.250000 0.751189 0.714122 K\n0.750000 0.748811 0.214122 K\n0.502079 0.252489 0.553016 Mn\n0.002079 0.247511 0.053016 Mn\n0.997921 0.252489 0.553016 Mn\n0.497921 0.747511 0.446984 Mn\n0.250000 0.934638 0.126785 Mn\n0.750000 0.065362 0.873215 Mn\n0.250000 0.434638 0.373215 Mn\n0.750000 0.565362 0.626785 Mn\n0.250000 0.543232 0.130619 Mn\n0.750000 0.456768 0.869381 Mn\n0.250000 0.043232 0.369381 Mn\n0.750000 0.956768 0.630619 Mn\n0.002079 0.747511 0.446984 Mn\n0.997921 0.752489 0.946984 Mn\n0.497921 0.247511 0.053016 Mn\n0.502079 0.752489 0.946984 Mn\n0.250000 0.706659 0.275958 P\n0.750000 0.293341 0.724042 P\n0.250000 0.206659 0.224042 P\n0.750000 0.793341 0.775958 P\n0.250000 0.541999 0.555209 P\n0.750000 0.458001 0.444791 P\n0.250000 0.041999 0.944791 P\n0.750000 0.528290 0.059782 P\n0.750000 0.958001 0.055209 P\n0.750000 0.028290 0.440218 P\n0.250000 0.471710 0.940218 P\n0.250000 0.971710 0.559782 P\n0.250000 0.553179 0.267727 O\n0.750000 0.446821 0.732273 O\n0.250000 0.053179 0.232273 O\n0.750000 0.946821 0.767727 O\n0.559708 0.244019 0.678733 O\n0.059708 0.755981 0.321267 O\n0.940292 0.744019 0.821267 O\n0.440292 0.255981 0.178733 O\n0.440292 0.755981 0.321267 O\n0.940292 0.244019 0.678733 O\n0.059708 0.255981 0.178733 O\n0.559708 0.744019 0.821267 O\n0.250000 0.749931 0.184391 O\n0.750000 0.250069 0.815609 O\n0.250000 0.249931 0.315609 O\n0.750000 0.750069 0.684391 O\n0.559808 0.410145 0.401294 O\n0.059808 0.589855 0.598706 O\n0.940192 0.910145 0.098706 O\n0.560131 0.061033 0.391420 O\n0.440192 0.089855 0.901294 O\n0.940192 0.410145 0.401294 O\n0.059808 0.089855 0.901294 O\n0.559808 0.910145 0.098706 O\n0.250000 0.604124 0.465315 O\n0.750000 0.395876 0.534685 O\n0.250000 0.104124 0.034685 O\n0.750000 0.895876 0.965315 O\n0.250000 0.889038 0.956515 O\n0.750000 0.110962 0.043485 O\n0.250000 0.389038 0.543485 O\n0.750000 0.610962 0.456515 O\n0.750000 0.610756 0.976458 O\n0.250000 0.389244 0.023542 O\n0.750000 0.110756 0.523542 O\n0.250000 0.889244 0.476458 O\n0.750000 0.879502 0.467433 O\n0.250000 0.120498 0.532567 O\n0.750000 0.379502 0.032567 O\n0.250000 0.620498 0.967433 O\n0.560131 0.561033 0.108580 O\n0.060131 0.438967 0.891420 O\n0.939869 0.061033 0.391420 O\n0.439869 0.938967 0.608580 O\n0.439869 0.438967 0.891420 O\n0.939869 0.561033 0.108580 O\n0.060131 0.938967 0.608580 O\n0.440192 0.589855 0.598706 O\n",
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"formula_full": "K4 Mn16 P12 O48",
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{
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"structure_string": "K4 Mn16 P12 O48\n1.0\n6.449438 0.000000 0.000000\n0.000000 10.029314 0.000000\n0.000000 0.000000 16.889587\nK Mn P O\n4 16 12 48\ndirect\n0.500000 0.788170 0.035527 K\n0.000000 0.711830 0.535527 K\n0.000000 0.288170 0.464473 K\n0.500000 0.211830 0.964473 K\n0.252340 0.247281 0.201357 Mn\n0.752340 0.252719 0.701357 Mn\n0.747660 0.247281 0.201357 Mn\n0.747660 0.752719 0.798643 Mn\n0.500000 0.476765 0.361162 Mn\n0.500000 0.523235 0.638838 Mn\n0.000000 0.976765 0.138838 Mn\n0.000000 0.023235 0.861162 Mn\n0.500000 0.040497 0.403982 Mn\n0.500000 0.959503 0.596018 Mn\n0.000000 0.540497 0.096018 Mn\n0.000000 0.459503 0.903982 Mn\n0.252340 0.752719 0.798643 Mn\n0.247660 0.747281 0.298643 Mn\n0.247660 0.252719 0.701357 Mn\n0.752340 0.747281 0.298643 Mn\n0.500000 0.715982 0.463906 P\n0.500000 0.284018 0.536094 P\n0.000000 0.215982 0.036094 P\n0.000000 0.784018 0.963906 P\n0.000000 0.458131 0.285686 P\n0.000000 0.541869 0.714314 P\n0.500000 0.958131 0.214314 P\n0.500000 0.459136 0.831530 P\n0.500000 0.041869 0.785686 P\n0.000000 0.959136 0.668470 P\n0.500000 0.540864 0.168470 P\n0.000000 0.040864 0.331530 P\n0.500000 0.869524 0.478005 O\n0.500000 0.130476 0.521995 O\n0.000000 0.369524 0.021995 O\n0.000000 0.630476 0.978005 O\n0.801878 0.591814 0.673131 O\n0.801878 0.408186 0.326869 O\n0.698122 0.091814 0.826869 O\n0.698122 0.908186 0.173131 O\n0.198122 0.408186 0.326869 O\n0.198122 0.591814 0.673131 O\n0.301878 0.908186 0.173131 O\n0.301878 0.091814 0.826869 O\n0.306682 0.327392 0.586104 O\n0.306682 0.672608 0.413896 O\n0.193318 0.827392 0.913896 O\n0.193318 0.172608 0.086104 O\n0.693318 0.672608 0.413896 O\n0.693318 0.327392 0.586104 O\n0.806682 0.172608 0.086104 O\n0.195372 0.916664 0.623373 O\n0.806682 0.827392 0.913896 O\n0.500000 0.648138 0.544835 O\n0.000000 0.851862 0.044835 O\n0.000000 0.148138 0.955165 O\n0.000000 0.112077 0.246500 O\n0.000000 0.887923 0.753500 O\n0.500000 0.612077 0.253500 O\n0.500000 0.387923 0.746500 O\n0.500000 0.893261 0.300481 O\n0.500000 0.106739 0.699519 O\n0.000000 0.393261 0.199519 O\n0.000000 0.606739 0.800481 O\n0.500000 0.613898 0.815623 O\n0.500000 0.386102 0.184377 O\n0.000000 0.113898 0.684377 O\n0.000000 0.886102 0.315623 O\n0.500000 0.886780 0.775314 O\n0.500000 0.113220 0.224686 O\n0.000000 0.386780 0.724686 O\n0.000000 0.613220 0.275314 O\n0.695372 0.416664 0.876627 O\n0.695372 0.583336 0.123373 O\n0.804628 0.916664 0.623373 O\n0.804628 0.083336 0.376627 O\n0.304628 0.583336 0.123373 O\n0.304628 0.416664 0.876627 O\n0.195372 0.083336 0.376627 O\n0.500000 0.351862 0.455165 O\n",
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"id": "mp-675297",
"created_at": "2022-09-04T14:41:01.967866Z",
"structure_string": "Mn16 P16 O52\n1.0\n6.722409 0.000000 0.000000\n-1.227927 7.375507 0.000000\n-2.777219 -1.558206 20.476651\nMn P O\n16 16 52\ndirect\n0.377822 0.638840 0.454260 Mn\n0.231547 0.750390 0.701966 Mn\n0.120251 0.875710 0.955689 Mn\n0.879749 0.124290 0.044311 Mn\n0.001664 0.013704 0.204243 Mn\n0.768453 0.249610 0.298034 Mn\n0.622178 0.361160 0.545740 Mn\n0.857549 0.126721 0.451594 Mn\n0.517213 0.498344 0.798033 Mn\n0.752862 0.263390 0.704521 Mn\n0.612507 0.383440 0.951035 Mn\n0.387493 0.616560 0.048965 Mn\n0.482787 0.501656 0.201967 Mn\n0.247138 0.736610 0.295479 Mn\n0.142451 0.873279 0.548406 Mn\n0.998336 0.986296 0.795757 Mn\n0.394786 0.188320 0.067072 P\n0.288212 0.288988 0.332920 P\n0.144361 0.439364 0.568407 P\n0.855639 0.560636 0.431593 P\n0.037895 0.536826 0.833000 P\n0.711788 0.711012 0.667080 P\n0.910530 0.663132 0.084602 P\n0.605214 0.811680 0.932928 P\n0.769219 0.814381 0.318519 P\n0.479438 0.934952 0.181017 P\n0.662278 0.913639 0.583058 P\n0.337722 0.086361 0.416942 P\n0.520562 0.065048 0.818983 P\n0.230781 0.185619 0.681481 P\n0.089470 0.336868 0.915398 P\n0.962105 0.463174 0.167000 P\n0.571723 0.190088 0.026678 O\n0.280735 0.480938 0.363660 O\n0.463361 0.298840 0.290683 O\n0.566127 0.941531 0.877254 O\n0.062158 0.655589 0.468839 O\n0.138195 0.624464 0.603344 O\n0.323445 0.439997 0.529171 O\n0.433873 0.058469 0.122746 O\n0.188559 0.100924 0.027430 O\n0.969291 0.271732 0.135060 O\n0.081728 0.210176 0.290097 O\n0.187148 0.311857 0.624801 O\n0.676555 0.560003 0.470829 O\n0.861805 0.375536 0.396656 O\n0.937842 0.344411 0.531161 O\n0.918272 0.789824 0.709903 O\n0.212895 0.550220 0.790450 O\n0.030709 0.728268 0.864940 O\n0.811441 0.899076 0.972570 O\n0.905374 0.854911 0.115641 O\n0.086918 0.671342 0.043117 O\n0.685231 0.032586 0.217965 O\n0.763249 0.000177 0.352999 O\n0.947655 0.814370 0.279016 O\n0.544237 0.164518 0.459851 O\n0.536639 0.701160 0.709317 O\n0.719265 0.519062 0.636340 O\n0.655062 0.105655 0.613847 O\n0.837530 0.923189 0.540850 O\n0.830846 0.462043 0.789750 O\n0.428277 0.809912 0.973322 O\n0.613637 0.627644 0.898255 O\n0.704610 0.578367 0.043626 O\n0.812852 0.688143 0.375199 O\n0.300954 0.936570 0.220425 O\n0.485866 0.749153 0.147408 O\n0.562654 0.719522 0.281477 O\n0.344938 0.894345 0.386153 O\n0.162470 0.076811 0.459150 O\n0.455763 0.835482 0.540149 O\n0.437346 0.280478 0.718523 O\n0.514134 0.250847 0.852592 O\n0.699046 0.063430 0.779575 O\n0.295390 0.421633 0.956374 O\n0.386363 0.372356 0.101745 O\n0.169154 0.537957 0.210250 O\n0.052345 0.185630 0.720984 O\n0.236751 0.999823 0.647001 O\n0.314769 0.967414 0.782035 O\n0.913082 0.328658 0.956883 O\n0.094626 0.145089 0.884359 O\n0.787105 0.449780 0.209550 O\n",
"nsites": 84,
"nelements": 3,
"elements": [
"Mn",
"P",
"O"
],
"chemical_system": "Mn-O-P",
"density": 3.6090146787399733,
"density_atomic": 0.08273771949520096,
"volume": 1015.256409198857,
"volume_molar": 7.278591671056757,
"formula_full": "Mn16 P16 O52",
"formula_reduced": "Mn4P4O13",
"formula_anonymous": "A4B4C13",
"energy": -699.53485378,
"energy_per_atom": -8.327795878333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -637.12285378,
"band_gap": 3.6706,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 79.9996708,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:12.955000Z",
"spacegroup": 2
}
]
}