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{
"id": "mp-863011",
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"structure_string": "Na12 H28 Os4\n1.0\n9.598476 0.000000 0.000000\n0.000000 9.598476 0.000000\n0.000000 0.000000 5.314971\nNa H Os\n12 28 4\ndirect\n0.701409 0.966665 0.500000 Na\n0.298591 0.033335 0.500000 Na\n0.201409 0.533335 0.000000 Na\n0.798591 0.466665 0.000000 Na\n0.966665 0.701409 0.500000 Na\n0.033335 0.298591 0.500000 Na\n0.533335 0.201409 0.000000 Na\n0.466665 0.798591 0.000000 Na\n0.384603 0.384603 0.500000 Na\n0.615397 0.615397 0.500000 Na\n0.884603 0.115397 0.000000 Na\n0.115397 0.884603 0.000000 Na\n0.604161 0.395839 0.697391 H\n0.395839 0.604161 0.697391 H\n0.104161 0.104161 0.197391 H\n0.895839 0.895839 0.197391 H\n0.395839 0.604161 0.302609 H\n0.604161 0.395839 0.302609 H\n0.895839 0.895839 0.802609 H\n0.104161 0.104161 0.802609 H\n0.744076 0.255924 0.205059 H\n0.255924 0.744076 0.205059 H\n0.244076 0.244076 0.705059 H\n0.755924 0.755924 0.705059 H\n0.255924 0.744076 0.794941 H\n0.744076 0.255924 0.794941 H\n0.755924 0.755924 0.294941 H\n0.244076 0.244076 0.294941 H\n0.569080 0.175427 0.500000 H\n0.430920 0.824573 0.500000 H\n0.069080 0.324573 0.000000 H\n0.930920 0.675427 0.000000 H\n0.175427 0.569080 0.500000 H\n0.824573 0.430920 0.500000 H\n0.324573 0.069080 0.000000 H\n0.675427 0.930920 0.000000 H\n0.826042 0.173958 0.500000 H\n0.173958 0.826042 0.500000 H\n0.326042 0.326042 0.000000 H\n0.673958 0.673958 0.000000 H\n0.702353 0.297647 0.500000 Os\n0.297647 0.702353 0.500000 Os\n0.202353 0.202353 0.000000 Os\n0.797647 0.797647 0.000000 Os\n",
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{
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{
"id": "mp-1072984",
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"structure_string": "Mg8 Si12\n1.0\n3.840627 0.000000 0.000000\n-1.880372 4.905874 0.000000\n-1.600054 -1.760175 19.413281\nMg Si\n8 12\ndirect\n0.525149 0.031574 0.174165 Mg\n0.335074 0.005643 0.803498 Mg\n0.832819 0.758243 0.045667 Mg\n0.053148 0.307017 0.942846 Mg\n0.576013 0.575296 0.716506 Mg\n0.774283 0.378570 0.320415 Mg\n0.352182 0.319265 0.565752 Mg\n0.998147 0.698332 0.464855 Mg\n0.546943 0.193179 0.044300 Si\n0.340155 0.876775 0.942345 Si\n0.203054 0.431529 0.120057 Si\n0.692928 0.656050 0.873187 Si\n0.868980 0.152500 0.682558 Si\n0.511848 0.811809 0.360382 Si\n0.619180 0.873575 0.560280 Si\n0.721640 0.141867 0.461036 Si\n0.134964 0.811345 0.635169 Si\n0.049392 0.950797 0.289928 Si\n0.823357 0.608382 0.192027 Si\n0.040663 0.418290 0.804926 Si\n",
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{
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"structure_string": "Mg30 Al1 Cu1 O32\n1.0\n8.496527 0.000000 0.000000\n0.000000 8.496527 0.000000\n0.000000 0.000000 8.533691\nMg Al Cu O\n30 1 1 32\ndirect\n0.000000 0.500000 0.000000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.000000 0.000000 Mg\n0.500000 0.000000 0.500000 Mg\n0.500000 0.500000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.000000 0.248077 0.253189 Mg\n0.000000 0.248077 0.746811 Mg\n0.000000 0.751923 0.253189 Mg\n0.000000 0.751923 0.746811 Mg\n0.500000 0.249695 0.251116 Mg\n0.500000 0.249695 0.748884 Mg\n0.500000 0.750305 0.251116 Mg\n0.500000 0.750305 0.748884 Mg\n0.248077 0.000000 0.253189 Mg\n0.248077 0.000000 0.746811 Mg\n0.249695 0.500000 0.251116 Mg\n0.249695 0.500000 0.748884 Mg\n0.751923 0.000000 0.253189 Mg\n0.751923 0.000000 0.746811 Mg\n0.750305 0.500000 0.251116 Mg\n0.750305 0.500000 0.748884 Mg\n0.250033 0.250033 0.000000 Mg\n0.248165 0.248165 0.500000 Mg\n0.250033 0.749967 0.000000 Mg\n0.248165 0.751835 0.500000 Mg\n0.749967 0.250033 0.000000 Mg\n0.751835 0.248165 0.500000 Mg\n0.749967 0.749967 0.000000 Mg\n0.751835 0.751835 0.500000 Mg\n0.000000 0.000000 0.000000 Al\n0.000000 0.000000 0.500000 Cu\n0.238906 0.000000 0.000000 O\n0.259598 0.000000 0.500000 O\n0.248455 0.500000 0.000000 O\n0.251107 0.500000 0.500000 O\n0.761094 0.000000 0.000000 O\n0.740402 0.000000 0.500000 O\n0.751545 0.500000 0.000000 O\n0.748893 0.500000 0.500000 O\n0.249423 0.249423 0.249645 O\n0.249423 0.249423 0.750355 O\n0.249423 0.750577 0.249645 O\n0.249423 0.750577 0.750355 O\n0.750577 0.249423 0.249645 O\n0.750577 0.249423 0.750355 O\n0.750577 0.750577 0.249645 O\n0.750577 0.750577 0.750355 O\n0.000000 0.000000 0.218783 O\n0.000000 0.000000 0.781217 O\n0.000000 0.500000 0.245915 O\n0.000000 0.500000 0.754085 O\n0.500000 0.000000 0.245915 O\n0.500000 0.000000 0.754085 O\n0.500000 0.500000 0.248570 O\n0.500000 0.500000 0.751430 O\n0.000000 0.238906 0.000000 O\n0.000000 0.259598 0.500000 O\n0.000000 0.761094 0.000000 O\n0.000000 0.740402 0.500000 O\n0.500000 0.248455 0.000000 O\n0.500000 0.251107 0.500000 O\n0.500000 0.751545 0.000000 O\n0.500000 0.748893 0.500000 O\n",
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{
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"structure_string": "Mg2 P8\n1.0\n5.118682 0.000000 0.000000\n0.000000 5.190379 0.000000\n0.000000 1.131540 7.511942\nMg P\n2 8\ndirect\n0.000000 0.000000 0.000000 Mg\n0.500000 0.000000 0.500000 Mg\n0.292197 0.252975 0.746195 P\n0.792197 0.747025 0.753805 P\n0.707803 0.747025 0.253805 P\n0.207803 0.252975 0.246195 P\n0.891319 0.396771 0.400495 P\n0.391319 0.603229 0.099505 P\n0.108681 0.603229 0.599505 P\n0.608681 0.396771 0.900495 P\n",
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{
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{
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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",
"nsites": 80,
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"elements": [
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"P",
"O"
],
"chemical_system": "K-Mn-O-P",
"density": 3.3060381585651335,
"density_atomic": 0.07322811525637624,
"volume": 1092.4765675030003,
"volume_molar": 8.223809583130885,
"formula_full": "K4 Mn16 P12 O48",
"formula_reduced": "KMn4(PO4)3",
"formula_anonymous": "AB3C4D12",
"energy": -658.64418222,
"energy_per_atom": -8.23305227775,
"energy_above_hull": null,
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"formation_energy": null,
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"energy_uncorrected": -598.98018222,
"band_gap": 3.3331000000000004,
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"is_magnetic": true,
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"updated_at": "2021-11-28T01:38:33.928000Z",
"spacegroup": 58
},
{
"id": "mp-1233338",
"created_at": "2022-09-04T14:48:13.605058Z",
"structure_string": "K12 Mg1 Pb4 O10\n1.0\n6.381882 0.038384 0.690324\n0.207665 8.350328 1.183920\n0.062724 -0.458198 12.344745\nK Mg Pb O\n12 1 4 10\ndirect\n0.403848 0.613961 0.360454 K\n0.514850 0.462416 0.620608 K\n0.909019 0.451092 0.369070 K\n0.996683 0.594843 0.625159 K\n0.318805 0.927286 0.116234 K\n0.757472 0.946759 0.886616 K\n0.339322 0.467857 0.078268 K\n0.784331 0.535973 0.899664 K\n0.772655 0.698571 0.140468 K\n0.124276 0.233181 0.900638 K\n0.385340 0.169238 0.361536 K\n0.590112 0.947214 0.610077 K\n0.566211 0.273254 0.828759 Mg\n0.893430 0.881768 0.361815 Pb\n0.104536 0.177513 0.640616 Pb\n0.771482 0.190012 0.137792 Pb\n0.327327 0.728617 0.845769 Pb\n0.640175 0.970244 0.241616 O\n0.392655 0.163131 0.734159 O\n0.590763 0.195892 0.990353 O\n0.516225 0.734922 0.987090 O\n0.717686 0.700836 0.473077 O\n0.203094 0.372795 0.515352 O\n0.605304 0.376183 0.228088 O\n0.384898 0.465476 0.847504 O\n0.073762 0.716491 0.261705 O\n0.857404 0.312810 0.750011 O\n",
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"elements": [
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"O"
],
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"volume_molar": 14.73864550419474,
"formula_full": "K12 Mg1 Pb4 O10",
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"updated_at": "2021-11-28T01:38:39.036000Z",
"spacegroup": 1
},
{
"id": "mp-1113710",
"created_at": "2022-09-04T14:48:13.616935Z",
"structure_string": "Rb2 Li1 Ir1 F6\n1.0\n0.000000 4.210249 4.210249\n4.210249 0.000000 4.210249\n4.210249 4.210249 0.000000\nRb Li Ir F\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Rb\n0.750000 0.750000 0.750000 Rb\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Ir\n0.243563 0.243563 0.756437 F\n0.243563 0.756437 0.756437 F\n0.756437 0.756437 0.243563 F\n0.243563 0.756437 0.243563 F\n0.756437 0.243563 0.756437 F\n0.756437 0.243563 0.243563 F\n",
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],
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"density": 5.3853818634783845,
"density_atomic": 0.06699565850783941,
"volume": 149.26340337157615,
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"formula_full": "Rb2 Li1 Ir1 F6",
"formula_reduced": "Rb2LiIrF6",
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"updated_at": "2021-11-28T01:38:34.072000Z",
"spacegroup": 225
},
{
"id": "mp-38117",
"created_at": "2022-09-04T14:48:13.621149Z",
"structure_string": "Ba1 Ga2 Te4\n1.0\n-4.321505 4.321505 3.402963\n4.321505 -4.321505 3.402963\n4.321505 4.321505 -3.402963\nBa Ga Te\n1 2 4\ndirect\n0.000000 0.000000 0.000000 Ba\n0.500000 0.000000 0.500000 Ga\n0.000000 0.500000 0.500000 Ga\n0.918738 0.081262 0.500000 Te\n0.081262 0.581262 0.162525 Te\n0.418738 0.918738 0.837475 Te\n0.581262 0.418738 0.500000 Te\n",
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],
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"formula_full": "Ba1 Ga2 Te4",
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]
}