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{
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{
"id": "mp-558194",
"created_at": "2022-09-04T14:40:39.504903Z",
"structure_string": "Na2 La2 Mg2 W2 O12\n1.0\n3.984551 3.941978 0.000000\n-3.984551 3.941978 0.000000\n0.000000 0.009100 7.958428\nNa La Mg W O\n2 2 2 2 12\ndirect\n0.246933 0.753067 0.500000 Na\n0.753067 0.246933 0.500000 Na\n0.753801 0.246199 0.000000 La\n0.246199 0.753801 0.000000 La\n0.251894 0.251894 0.743830 Mg\n0.748106 0.748106 0.256170 Mg\n0.751596 0.751596 0.738108 W\n0.248404 0.248404 0.261892 W\n0.697705 0.697705 0.510266 O\n0.490730 0.490730 0.187997 O\n0.990826 0.506405 0.771127 O\n0.991173 0.991173 0.706500 O\n0.193172 0.193172 0.005797 O\n0.008827 0.008827 0.293500 O\n0.806828 0.806828 0.994203 O\n0.506405 0.990826 0.771127 O\n0.302295 0.302295 0.489734 O\n0.009174 0.493595 0.228873 O\n0.493595 0.009174 0.228873 O\n0.509270 0.509270 0.812003 O\n",
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"spacegroup": 12
},
{
"id": "mp-770662",
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"structure_string": "Cd2 Co2 O6\n1.0\n5.212880 -2.538605 0.000000\n5.212880 2.538605 0.000000\n3.976612 0.000000 4.219619\nCd Co O\n2 2 6\ndirect\n0.632969 0.632969 0.632969 Cd\n0.367031 0.367031 0.367031 Cd\n0.837073 0.837073 0.837073 Co\n0.162927 0.162927 0.162927 Co\n0.558624 0.967511 0.183496 O\n0.816504 0.441376 0.032489 O\n0.032489 0.816504 0.441376 O\n0.967511 0.183496 0.558624 O\n0.183496 0.558624 0.967511 O\n0.441376 0.032489 0.816504 O\n",
"nsites": 10,
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"elements": [
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"O"
],
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"density": 6.522672611211341,
"density_atomic": 0.08954140536690579,
"volume": 111.68017699771292,
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"formula_full": "Cd2 Co2 O6",
"formula_reduced": "CdCoO3",
"formula_anonymous": "ABC3",
"energy": -57.14080059,
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"updated_at": "2021-11-28T01:35:05.040000Z",
"spacegroup": 148
},
{
"id": "mp-694629",
"created_at": "2022-09-04T14:40:39.687616Z",
"structure_string": "V9 P12 O48\n1.0\n7.641686 0.000000 0.000000\n0.057906 9.023949 0.000000\n0.230274 1.324364 13.222917\nV P O\n9 12 48\ndirect\n0.539825 0.675077 0.830267 V\n0.360253 0.741220 0.174455 V\n0.519013 0.318310 0.157835 V\n0.988700 0.150448 0.827764 V\n0.853597 0.092629 0.492200 V\n0.012260 0.515958 0.507316 V\n0.462254 0.990514 0.502233 V\n0.966700 0.844163 0.169374 V\n0.147109 0.574054 0.841559 V\n0.187629 0.201276 0.615708 P\n0.316410 0.674253 0.612397 P\n0.831366 0.161304 0.053242 P\n0.700822 0.634460 0.052037 P\n0.785663 0.808651 0.390740 P\n0.289529 0.023806 0.278996 P\n0.687102 0.991079 0.721677 P\n0.216442 0.854799 0.944184 P\n0.168633 0.519641 0.279509 P\n0.664421 0.312611 0.385931 P\n0.813800 0.463643 0.719027 P\n0.335023 0.354343 0.947525 P\n0.333320 0.355545 0.064819 O\n0.872113 0.684021 0.096470 O\n0.602383 0.839161 0.432086 O\n0.301552 0.660541 0.735695 O\n0.377531 0.529005 0.907159 O\n0.912238 0.936696 0.423536 O\n0.445460 0.240881 0.906357 O\n0.637708 0.511680 0.762673 O\n0.641615 0.817657 0.744619 O\n0.862213 0.657981 0.427628 O\n0.136250 0.005692 0.914849 O\n0.961277 0.260482 0.090743 O\n0.042666 0.102183 0.575934 O\n0.859440 0.299762 0.433253 O\n0.139089 0.369889 0.901033 O\n0.170296 0.515796 0.397042 O\n0.210211 0.828290 0.065666 O\n0.877275 0.998585 0.762618 O\n0.549712 0.735733 0.087001 O\n0.127775 0.694508 0.240250 O\n0.710359 0.657269 0.934141 O\n0.870947 0.987779 0.088224 O\n0.107552 0.991347 0.240936 O\n0.957299 0.564503 0.758741 O\n0.453205 0.574992 0.578569 O\n0.550812 0.089908 0.756433 O\n0.416295 0.891626 0.246244 O\n0.178576 0.176029 0.733292 O\n0.547643 0.424669 0.423827 O\n0.366529 0.534258 0.232247 O\n0.823263 0.490019 0.601596 O\n0.833770 0.162075 0.934575 O\n0.635869 0.171767 0.090228 O\n0.623892 0.137987 0.426076 O\n0.397898 0.826914 0.900870 O\n0.366581 0.171724 0.236979 O\n0.853355 0.298992 0.748041 O\n0.659085 0.471074 0.082888 O\n0.700187 0.005756 0.598056 O\n0.293576 0.012623 0.396549 O\n0.149356 0.366008 0.584511 O\n0.670853 0.314442 0.268446 O\n0.125915 0.665991 0.572069 O\n0.360021 0.847797 0.588045 O\n0.790438 0.822535 0.273198 O\n0.088167 0.727933 0.913358 O\n0.055774 0.408828 0.241209 O\n0.363389 0.151548 0.572595 O\n",
"nsites": 69,
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"elements": [
"V",
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],
"chemical_system": "O-P-V",
"density": 2.9103690732684617,
"density_atomic": 0.07567213692489484,
"volume": 911.8283532614258,
"volume_molar": 7.958201003332336,
"formula_full": "V9 P12 O48",
"formula_reduced": "V3(PO4)4",
"formula_anonymous": "A3B4C16",
"energy": -556.5055324599999,
"energy_per_atom": -8.065297571884058,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:35:03.787000Z",
"spacegroup": 1
},
{
"id": "mp-865450",
"created_at": "2022-09-04T14:40:39.744098Z",
"structure_string": "Th2 Ga6\n1.0\n3.235420 -5.603912 0.000000\n3.235420 5.603912 0.000000\n0.000000 0.000000 4.621743\nTh Ga\n2 6\ndirect\n0.333333 0.666667 0.750000 Th\n0.666667 0.333333 0.250000 Th\n0.143321 0.286642 0.250000 Ga\n0.713358 0.856679 0.250000 Ga\n0.143321 0.856679 0.250000 Ga\n0.856679 0.713358 0.750000 Ga\n0.286642 0.143321 0.750000 Ga\n0.856679 0.143321 0.750000 Ga\n",
"nsites": 8,
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"elements": [
"Th",
"Ga"
],
"chemical_system": "Ga-Th",
"density": 8.743066586676939,
"density_atomic": 0.04773448337587043,
"volume": 167.59372751573477,
"volume_molar": 12.615912719910499,
"formula_full": "Th2 Ga6",
"formula_reduced": "ThGa3",
"formula_anonymous": "AB3",
"energy": -37.21011711,
"energy_per_atom": -4.65126463875,
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"updated_at": "2021-11-28T01:35:02.646000Z",
"spacegroup": 194
},
{
"id": "mp-777474",
"created_at": "2022-09-04T14:40:39.757437Z",
"structure_string": "Li4 Fe4 F16\n1.0\n4.951196 0.000000 0.000000\n0.000000 5.693872 0.000000\n0.000000 0.000000 11.118228\nLi Fe F\n4 4 16\ndirect\n0.401959 0.250000 0.071720 Li\n0.901959 0.750000 0.428280 Li\n0.098041 0.250000 0.571720 Li\n0.598041 0.750000 0.928280 Li\n0.457371 0.750000 0.242946 Fe\n0.957371 0.250000 0.257054 Fe\n0.042629 0.750000 0.742946 Fe\n0.542629 0.250000 0.757054 Fe\n0.630467 0.750000 0.092427 F\n0.765399 0.250000 0.112629 F\n0.229832 0.020345 0.183581 F\n0.229832 0.479655 0.183581 F\n0.729832 0.979655 0.316419 F\n0.729832 0.520345 0.316419 F\n0.265399 0.750000 0.387371 F\n0.130467 0.250000 0.407573 F\n0.869533 0.750000 0.592427 F\n0.734601 0.250000 0.612629 F\n0.270168 0.020345 0.683581 F\n0.270168 0.479655 0.683581 F\n0.770168 0.520345 0.816419 F\n0.770168 0.979655 0.816419 F\n0.234601 0.750000 0.887371 F\n0.369533 0.250000 0.907573 F\n",
"nsites": 24,
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"elements": [
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],
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"density": 2.9409075058043253,
"density_atomic": 0.07656985897664022,
"volume": 313.4392608365894,
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"formula_full": "Li4 Fe4 F16",
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"updated_at": "2021-11-28T01:35:05.877000Z",
"spacegroup": 62
},
{
"id": "mp-1213812",
"created_at": "2022-09-04T14:40:39.843826Z",
"structure_string": "Ce4 Cd4 O12\n1.0\n4.230612 0.000000 4.262849\n4.228226 0.000000 -4.260507\n0.000000 8.480962 0.000000\nCe Cd O\n4 4 12\ndirect\n0.500000 0.500000 0.000000 Ce\n0.500000 0.500000 0.500000 Ce\n0.000000 0.000000 0.000000 Ce\n0.000000 0.000000 0.500000 Ce\n0.464240 0.965125 0.250000 Cd\n0.535760 0.034875 0.750000 Cd\n0.016364 0.516251 0.250000 Cd\n0.983636 0.483749 0.750000 Cd\n0.660876 0.839201 0.999210 O\n0.339124 0.160799 0.000790 O\n0.339124 0.160799 0.499210 O\n0.660876 0.839201 0.500790 O\n0.397324 0.560200 0.250000 O\n0.602676 0.439800 0.750000 O\n0.058768 0.896681 0.250000 O\n0.941232 0.103319 0.750000 O\n0.826354 0.326465 0.067441 O\n0.173646 0.673535 0.932559 O\n0.173646 0.673535 0.567441 O\n0.826354 0.326465 0.432559 O\n",
"nsites": 20,
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"elements": [
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],
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"volume": 305.7288508020773,
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"formula_full": "Ce4 Cd4 O12",
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"spacegroup": 63
},
{
"id": "mp-1275808",
"created_at": "2022-09-04T14:40:39.595102Z",
"structure_string": "Li4 Mn6 Sb2 O16\n1.0\n-2.924645 1.870580 4.846680\n6.268300 7.175949 5.225158\n-3.084000 5.339688 -0.001382\nLi Mn Sb O\n4 6 2 16\ndirect\n0.440719 0.697741 0.430779 Li\n0.940501 0.197860 0.930906 Li\n0.059294 0.802152 0.069243 Li\n0.559370 0.302268 0.569140 Li\n0.499416 0.999890 0.500416 Mn\n0.500158 0.000064 0.000044 Mn\n0.500249 0.499965 0.999919 Mn\n0.000355 0.499990 0.999806 Mn\n0.000173 0.500053 0.499896 Mn\n0.999808 0.000039 0.499614 Mn\n0.249966 0.249979 0.250191 Sb\n0.749993 0.749987 0.750106 Sb\n0.369900 0.906743 0.361495 O\n0.870458 0.406751 0.861343 O\n0.130089 0.593297 0.138312 O\n0.629483 0.093241 0.638562 O\n0.607028 0.134245 0.129528 O\n0.107171 0.634334 0.629386 O\n0.149916 0.123577 0.589658 O\n0.650430 0.623540 0.089447 O\n0.150246 0.123654 0.136461 O\n0.650612 0.623619 0.636261 O\n0.349823 0.376363 0.363597 O\n0.849787 0.876454 0.863415 O\n0.350004 0.376418 0.910509 O\n0.849360 0.876359 0.410553 O\n0.892954 0.365773 0.370530 O\n0.392737 0.865644 0.870883 O\n",
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],
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"volume": 320.98379968121645,
"volume_molar": 6.9036057977140315,
"formula_full": "Li4 Mn6 Sb2 O16",
"formula_reduced": "Li2Mn3SbO8",
"formula_anonymous": "AB2C3D8",
"energy": -208.74411229,
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"updated_at": "2021-11-28T01:35:05.056000Z",
"spacegroup": 12
},
{
"id": "mp-699478",
"created_at": "2022-09-04T14:40:39.614168Z",
"structure_string": "Fe4 H48 N12 F24\n1.0\n9.135169 0.000000 0.000000\n0.000000 9.140311 0.000000\n0.000000 0.000000 9.149890\nFe H N F\n4 48 12 24\ndirect\n0.251185 0.251455 0.749235 Fe\n0.751185 0.248545 0.250765 Fe\n0.248815 0.748545 0.249235 Fe\n0.748815 0.751455 0.750765 Fe\n0.428648 0.052123 0.929310 H\n0.928648 0.447877 0.070690 H\n0.071352 0.947877 0.429310 H\n0.571352 0.552123 0.570690 H\n0.565901 0.931413 0.934570 H\n0.065901 0.568587 0.065430 H\n0.934099 0.068587 0.434570 H\n0.434099 0.431413 0.565430 H\n0.448290 0.930637 0.073589 H\n0.948290 0.569363 0.926411 H\n0.051710 0.069363 0.573589 H\n0.551710 0.430637 0.426411 H\n0.570569 0.071094 0.053067 H\n0.070569 0.428906 0.946933 H\n0.929431 0.928906 0.553067 H\n0.429431 0.571094 0.446933 H\n0.935719 0.055803 0.926980 H\n0.435719 0.444197 0.073020 H\n0.564281 0.944197 0.426980 H\n0.064281 0.555803 0.573020 H\n0.071784 0.932352 0.944525 H\n0.571784 0.567648 0.055475 H\n0.428216 0.067648 0.444525 H\n0.928216 0.432352 0.555475 H\n0.934744 0.936087 0.063819 H\n0.434744 0.563913 0.936181 H\n0.565256 0.063913 0.563819 H\n0.065256 0.436087 0.436181 H\n0.056551 0.071010 0.066792 H\n0.556551 0.428990 0.933208 H\n0.443449 0.928990 0.566792 H\n0.943449 0.571010 0.433208 H\n0.812064 0.812061 0.319070 H\n0.312064 0.687939 0.680930 H\n0.687936 0.187939 0.819070 H\n0.187936 0.312061 0.180930 H\n0.682725 0.812841 0.187166 H\n0.182725 0.687159 0.812834 H\n0.817275 0.187159 0.687166 H\n0.317275 0.312841 0.312834 H\n0.813792 0.681783 0.188926 H\n0.313792 0.818217 0.811074 H\n0.686208 0.318217 0.688926 H\n0.186208 0.181783 0.311074 H\n0.684800 0.684784 0.315535 H\n0.184800 0.815216 0.684465 H\n0.815200 0.315216 0.815535 H\n0.315200 0.184784 0.184465 H\n0.501715 0.998663 0.998734 N\n0.001715 0.501337 0.001266 N\n0.998285 0.001337 0.498734 N\n0.498285 0.498663 0.501266 N\n0.000523 0.999671 0.999684 N\n0.500523 0.500329 0.000316 N\n0.499477 0.000329 0.499684 N\n0.999477 0.499671 0.500316 N\n0.749459 0.749414 0.250587 N\n0.249459 0.750586 0.749413 N\n0.750541 0.250586 0.750587 N\n0.250541 0.249414 0.249413 N\n0.294142 0.042699 0.784053 F\n0.794142 0.457301 0.215947 F\n0.205858 0.957301 0.284053 F\n0.705858 0.542699 0.715947 F\n0.210619 0.460504 0.724940 F\n0.710619 0.039496 0.275060 F\n0.289381 0.539496 0.224940 F\n0.789381 0.960504 0.775060 F\n0.285010 0.232327 0.538257 F\n0.785010 0.267673 0.461743 F\n0.214990 0.767673 0.038257 F\n0.714990 0.732327 0.961743 F\n0.210305 0.275653 0.959516 F\n0.710305 0.224347 0.040484 F\n0.289695 0.724347 0.459516 F\n0.789695 0.775653 0.540484 F\n0.459700 0.293670 0.776001 F\n0.959700 0.206330 0.223999 F\n0.040300 0.706330 0.276001 F\n0.540300 0.793670 0.723999 F\n0.043924 0.200728 0.714714 F\n0.543924 0.299272 0.285286 F\n0.456076 0.799272 0.214714 F\n0.956076 0.700728 0.785286 F\n",
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"elements": [
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"H",
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"F"
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"density": 1.9470104090075544,
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"volume": 764.000129321238,
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