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{
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{
"id": "mp-775225",
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"structure_string": "Nb3 Ni1 P6 O24\n1.0\n7.860257 -4.401810 0.000000\n7.860257 4.401810 0.000000\n5.395206 0.000000 7.214660\nNb Ni P O\n3 1 6 24\ndirect\n0.140350 0.140350 0.140350 Nb\n0.358482 0.358482 0.358482 Nb\n0.640112 0.640112 0.640112 Nb\n0.856867 0.856867 0.856867 Ni\n0.750685 0.032107 0.472509 P\n0.032107 0.472509 0.750685 P\n0.472509 0.750685 0.032107 P\n0.540363 0.241485 0.965644 P\n0.965644 0.540363 0.241485 P\n0.241485 0.965644 0.540363 P\n0.284186 0.132746 0.499044 O\n0.499044 0.284186 0.132746 O\n0.920113 0.062002 0.289491 O\n0.132746 0.499044 0.284186 O\n0.580613 0.209539 0.432412 O\n0.776005 0.012062 0.634306 O\n0.062002 0.289491 0.920113 O\n0.209539 0.432412 0.580612 O\n0.432412 0.580612 0.209539 O\n0.364590 0.219625 0.997052 O\n0.715446 0.078261 0.940023 O\n0.997052 0.364590 0.219625 O\n0.012062 0.634306 0.776005 O\n0.289491 0.920113 0.062002 O\n0.634306 0.776005 0.012062 O\n0.560983 0.420531 0.790693 O\n0.790693 0.560983 0.420531 O\n0.940023 0.715446 0.078261 O\n0.219625 0.997052 0.364590 O\n0.420531 0.790693 0.560983 O\n0.864694 0.497735 0.719241 O\n0.078261 0.940023 0.715446 O\n0.497735 0.719241 0.864694 O\n0.719241 0.864694 0.497735 O\n",
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{
"id": "mp-759371",
"created_at": "2022-09-04T14:43:11.929378Z",
"structure_string": "Li4 Fe8 B8 O24\n1.0\n5.316170 0.000000 0.000000\n-0.117850 9.058310 0.000000\n-2.321963 -4.435536 10.069752\nLi Fe B O\n4 8 8 24\ndirect\n0.837101 0.183129 0.351056 Li\n0.644390 0.297684 0.601836 Li\n0.392037 0.042331 0.084344 Li\n0.889400 0.548301 0.092575 Li\n0.591500 0.603322 0.865886 Fe\n0.904898 0.900921 0.116332 Fe\n0.156104 0.476133 0.621822 Fe\n0.346919 0.012088 0.374429 Fe\n0.641901 0.965612 0.629426 Fe\n0.851179 0.522936 0.368607 Fe\n0.092588 0.100826 0.863837 Fe\n0.393793 0.405078 0.121570 Fe\n0.356510 0.347338 0.368226 B\n0.106666 0.771401 0.874278 B\n0.844545 0.858196 0.368706 B\n0.602702 0.270484 0.878002 B\n0.138309 0.144785 0.619620 B\n0.394701 0.731874 0.121494 B\n0.651629 0.632178 0.619017 B\n0.899148 0.233527 0.127150 B\n0.876381 0.764682 0.912678 O\n0.561247 0.519112 0.665021 O\n0.767295 0.113610 0.144698 O\n0.479094 0.218675 0.383500 O\n0.114047 0.373715 0.396200 O\n0.227971 0.631971 0.828304 O\n0.707855 0.412251 0.882022 O\n0.970605 0.970303 0.335824 O\n0.313863 0.889241 0.169564 O\n0.374701 0.118532 0.579131 O\n0.000942 0.264948 0.603354 O\n0.623880 0.712974 0.075370 O\n0.372450 0.266535 0.916698 O\n0.627249 0.902291 0.418786 O\n0.728531 0.132413 0.839931 O\n0.046264 0.043184 0.670419 O\n0.253583 0.605170 0.119252 O\n0.807967 0.385989 0.160638 O\n0.862359 0.590338 0.559354 O\n0.535309 0.764681 0.632477 O\n0.934373 0.713438 0.348539 O\n0.219543 0.917373 0.891767 O\n0.481816 0.447039 0.328004 O\n0.126210 0.206873 0.082160 O\n",
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"elements": [
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"B",
"O"
],
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"density": 3.236048251219992,
"density_atomic": 0.09073771992608903,
"volume": 484.91410227015257,
"volume_molar": 6.63686586449976,
"formula_full": "Li4 Fe8 B8 O24",
"formula_reduced": "LiFe2(BO3)2",
"formula_anonymous": "AB2C2D6",
"energy": -347.03202124,
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"updated_at": "2021-11-28T01:36:04.126000Z",
"spacegroup": 1
},
{
"id": "mp-565700",
"created_at": "2022-09-04T14:43:11.938451Z",
"structure_string": "Ti16 O30\n1.0\n5.584146 0.000000 0.000000\n-2.301344 6.817206 0.000000\n-1.486765 -3.050290 13.058982\nTi O\n16 30\ndirect\n0.223484 0.721761 0.545399 Ti\n0.774910 0.778654 0.451558 Ti\n0.511371 0.809837 0.808662 Ti\n0.488629 0.190163 0.191338 Ti\n0.776516 0.278239 0.454601 Ti\n0.834749 0.899147 0.063810 Ti\n0.144036 0.469398 0.319481 Ti\n0.830390 0.398590 0.064337 Ti\n0.854449 0.026067 0.679931 Ti\n0.165251 0.100853 0.936190 Ti\n0.492833 0.691054 0.190327 Ti\n0.225090 0.221346 0.548442 Ti\n0.145551 0.973933 0.320069 Ti\n0.169610 0.601410 0.935663 Ti\n0.507167 0.308946 0.809673 Ti\n0.855964 0.530602 0.680519 Ti\n0.853001 0.856936 0.211812 O\n0.604296 0.066165 0.757189 O\n0.487333 0.350479 0.658861 O\n0.146999 0.143064 0.788188 O\n0.571320 0.855072 0.547998 O\n0.803131 0.929604 0.922031 O\n0.584569 0.446689 0.154452 O\n0.731214 0.139027 0.109776 O\n0.395704 0.933835 0.242811 O\n0.234000 0.235331 0.283491 O\n0.915109 0.260926 0.607661 O\n0.766000 0.764669 0.716509 O\n0.088832 0.951183 0.579834 O\n0.123640 0.519894 0.187884 O\n0.189288 0.442539 0.476440 O\n0.930565 0.655552 0.023592 O\n0.512667 0.649521 0.341139 O\n0.428680 0.144928 0.452002 O\n0.876360 0.480106 0.812116 O\n0.782585 0.323549 0.321360 O\n0.810712 0.557461 0.523560 O\n0.463827 0.722381 0.054318 O\n0.415431 0.553311 0.845548 O\n0.268786 0.860973 0.890224 O\n0.196869 0.070396 0.077969 O\n0.911168 0.048817 0.420166 O\n0.217415 0.676451 0.678640 O\n0.069435 0.344448 0.976408 O\n0.084891 0.739074 0.392339 O\n0.536173 0.277619 0.945682 O\n",
"nsites": 46,
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"elements": [
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"density": 4.1614410122496315,
"density_atomic": 0.09253058891714225,
"volume": 497.1328999234114,
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"formula_full": "Ti16 O30",
"formula_reduced": "Ti8O15",
"formula_anonymous": "A8B15",
"energy": -433.24898064,
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"spacegroup": 2
},
{
"id": "mp-1061769",
"created_at": "2022-09-04T14:43:11.946950Z",
"structure_string": "Cr1 Se2\n1.0\n1.729591 2.986598 0.000000\n-1.729591 2.986598 0.000000\n0.000000 0.966888 11.753184\nCr Se\n1 2\ndirect\n0.000000 0.000000 0.000000 Cr\n0.313220 0.313220 0.127057 Se\n0.686780 0.686780 0.872943 Se\n",
"nsites": 3,
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"elements": [
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],
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"density": 2.8707087230694768,
"density_atomic": 0.024706745243349912,
"volume": 121.42433049968338,
"volume_molar": 24.37448033192848,
"formula_full": "Cr1 Se2",
"formula_reduced": "CrSe2",
"formula_anonymous": "AB2",
"energy": -18.90438576,
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"energy_above_hull": null,
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"updated_at": "2021-11-28T01:36:16.355000Z",
"spacegroup": 12
},
{
"id": "mp-1100784",
"created_at": "2022-09-04T14:43:06.132715Z",
"structure_string": "U3 In1\n1.0\n4.466263 0.000000 0.000000\n0.000000 4.466263 0.000000\n0.000000 0.000000 4.466263\nU In\n3 1\ndirect\n0.000000 0.500000 0.500000 U\n0.500000 0.000000 0.500000 U\n0.500000 0.500000 0.000000 U\n0.000000 0.000000 0.000000 In\n",
"nsites": 4,
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"elements": [
"U",
"In"
],
"chemical_system": "In-U",
"density": 15.449727911696936,
"density_atomic": 0.04489801196819933,
"volume": 89.09080435082844,
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"formula_full": "U3 In1",
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"energy": -35.33047446,
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"updated_at": "2021-11-28T01:36:06.384000Z",
"spacegroup": 221
},
{
"id": "mp-777881",
"created_at": "2022-09-04T14:43:09.379238Z",
"structure_string": "Fe10 O11 F9\n1.0\n4.728315 0.000000 0.000000\n0.185080 4.736972 0.000000\n0.036439 0.042005 15.370518\nFe O F\n10 11 9\ndirect\n0.980189 0.023111 0.000144 Fe\n0.014550 0.999146 0.802963 Fe\n0.997115 0.985320 0.596616 Fe\n0.958540 0.997784 0.399958 Fe\n0.958791 0.993084 0.199903 Fe\n0.480857 0.455989 0.891872 Fe\n0.533202 0.510888 0.508088 Fe\n0.502737 0.495450 0.699931 Fe\n0.539873 0.497475 0.302413 Fe\n0.546750 0.510998 0.097396 Fe\n0.810977 0.809929 0.502576 O\n0.801378 0.809593 0.300756 O\n0.809234 0.816610 0.096948 O\n0.683821 0.313054 0.995367 O\n0.695645 0.293923 0.791900 O\n0.700835 0.301010 0.607843 O\n0.691681 0.315579 0.405032 O\n0.695486 0.316125 0.199537 O\n0.306045 0.682871 0.793633 O\n0.311126 0.690377 0.606551 O\n0.183641 0.179968 0.899280 O\n0.796881 0.797938 0.897989 F\n0.814501 0.802839 0.701378 F\n0.295449 0.699384 0.998347 F\n0.301361 0.706075 0.402377 F\n0.304146 0.708198 0.199922 F\n0.199020 0.197232 0.500663 F\n0.194434 0.182292 0.698144 F\n0.196267 0.206737 0.100355 F\n0.195469 0.201020 0.302120 F\n",
"nsites": 30,
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"density": 4.367247337044302,
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"volume": 344.2672599747114,
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"formula_full": "Fe10 O11 F9",
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"spacegroup": 1
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{
"id": "mp-757019",
"created_at": "2022-09-04T14:43:09.399730Z",
"structure_string": "Li4 Fe4 P4 O16\n1.0\n-0.000012 0.000682 4.799315\n10.414403 -0.000004 -0.000025\n-0.000004 6.243501 0.000883\nLi Fe P O\n4 4 4 16\ndirect\n0.494999 0.212857 0.750001 Li\n0.994994 0.287142 0.250003 Li\n0.005006 0.712857 0.749997 Li\n0.505001 0.787142 0.250000 Li\n0.999999 0.999999 0.499994 Fe\n0.499994 0.500000 0.000008 Fe\n0.000003 0.000002 0.999999 Fe\n0.500008 0.500005 0.499999 Fe\n0.420439 0.095988 0.249974 P\n0.920448 0.404009 0.749974 P\n0.079552 0.595990 0.250026 P\n0.579560 0.904011 0.750026 P\n0.712017 0.044742 0.749972 O\n0.212020 0.455263 0.249976 O\n0.787978 0.544737 0.750024 O\n0.287983 0.955258 0.250027 O\n0.745948 0.087705 0.249957 O\n0.245962 0.412287 0.749962 O\n0.754038 0.587713 0.250037 O\n0.254051 0.912295 0.750041 O\n0.302077 0.160109 0.045772 O\n0.302200 0.160091 0.454319 O\n0.802187 0.339904 0.954316 O\n0.802084 0.339895 0.545771 O\n0.197810 0.660096 0.045687 O\n0.197917 0.660104 0.454228 O\n0.697802 0.839908 0.545681 O\n0.697922 0.839891 0.954228 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
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"Fe",
"P",
"O"
],
"chemical_system": "Fe-Li-O-P",
"density": 3.357816141816954,
"density_atomic": 0.08972556869610239,
"volume": 312.06266404212045,
"volume_molar": 6.711733174293714,
"formula_full": "Li4 Fe4 P4 O16",
"formula_reduced": "LiFePO4",
"formula_anonymous": "ABCD4",
"energy": -210.21727743,
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"updated_at": "2021-11-28T01:35:56.301000Z",
"spacegroup": 62
},
{
"id": "mp-1186817",
"created_at": "2022-09-04T14:43:15.099883Z",
"structure_string": "Pu6 Zr2\n1.0\n3.266689 -5.658071 0.000000\n3.266689 5.658071 0.000000\n0.000000 0.000000 5.393047\nPu Zr\n6 2\ndirect\n0.169039 0.338078 0.250000 Pu\n0.661922 0.830961 0.250000 Pu\n0.169039 0.830961 0.250000 Pu\n0.830961 0.661922 0.750000 Pu\n0.338078 0.169039 0.750000 Pu\n0.830961 0.169039 0.750000 Pu\n0.333333 0.666667 0.750000 Zr\n0.666667 0.333333 0.250000 Zr\n",
"nsites": 8,
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],
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"density": 13.713765929762967,
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"volume": 199.3610828074482,
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"formula_full": "Pu6 Zr2",
"formula_reduced": "Pu3Zr",
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"energy": -101.06098699,
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{
"id": "mp-1100751",
"created_at": "2022-09-04T14:43:11.929639Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n1.421942 2.636127 0.000000\n-1.421942 2.636127 0.000000\n0.000000 0.234493 39.256687\nLi Mn Co O\n9 2 5 16\ndirect\n0.815241 0.815241 0.938517 Li\n0.184759 0.184759 0.061483 Li\n0.564960 0.564960 0.189375 Li\n0.939207 0.939207 0.312715 Li\n0.321475 0.321475 0.438225 Li\n0.678525 0.678525 0.561775 Li\n0.060793 0.060793 0.687285 Li\n0.435040 0.435040 0.810625 Li\n0.000000 0.000000 0.500000 Li\n0.124690 0.124690 0.874910 Mn\n0.875310 0.875310 0.125090 Mn\n0.500000 0.500000 0.000000 Co\n0.251727 0.251727 0.250238 Co\n0.628886 0.628886 0.374327 Co\n0.371114 0.371114 0.625673 Co\n0.748273 0.748273 0.749762 Co\n0.492592 0.492592 0.904321 O\n0.861699 0.861699 0.027704 O\n0.241851 0.241851 0.154267 O\n0.610269 0.610269 0.277383 O\n0.961038 0.961038 0.401710 O\n0.344990 0.344990 0.532041 O\n0.715630 0.715630 0.655135 O\n0.111737 0.111737 0.777645 O\n0.138301 0.138301 0.972296 O\n0.507408 0.507408 0.095679 O\n0.888263 0.888263 0.222355 O\n0.284370 0.284370 0.344865 O\n0.655010 0.655010 0.467959 O\n0.038962 0.038962 0.598290 O\n0.389731 0.389731 0.722617 O\n0.758149 0.758149 0.845733 O\n",
"nsites": 32,
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"elements": [
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"O"
],
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"density": 4.079401228130934,
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"volume": 294.30107770781854,
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"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
"formula_anonymous": "A2B5C9D16",
"energy": -205.56050661,
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{
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"structure_string": "Ba7 Li3 Ru4 O20\n1.0\n2.924856 5.044703 0.000000\n-2.924856 5.044703 0.000000\n0.000000 3.359084 17.123970\nBa Li Ru O\n7 3 4 20\ndirect\n0.430937 0.430303 0.709528 Ba\n0.569697 0.569063 0.290472 Ba\n0.944682 0.055318 0.000000 Ba\n0.191878 0.191455 0.425583 Ba\n0.808545 0.808122 0.574417 Ba\n0.276599 0.280386 0.155035 Ba\n0.719614 0.723401 0.844965 Ba\n0.352190 0.359836 0.908723 Li\n0.640164 0.647810 0.091277 Li\n0.499805 0.500195 0.500000 Li\n0.123439 0.123560 0.629394 Ru\n0.876440 0.876561 0.370606 Ru\n0.070534 0.067546 0.793453 Ru\n0.932454 0.929466 0.206547 Ru\n0.216234 0.731092 0.851530 O\n0.212849 0.211408 0.848097 O\n0.730234 0.214022 0.849877 O\n0.785978 0.269766 0.150123 O\n0.788592 0.787151 0.151903 O\n0.268908 0.783766 0.148470 O\n0.946661 0.943426 0.711702 O\n0.396093 0.946704 0.710402 O\n0.947818 0.395414 0.710819 O\n0.056574 0.053339 0.288298 O\n0.604586 0.052182 0.289181 O\n0.053296 0.603907 0.289598 O\n0.301843 0.822460 0.572878 O\n0.302428 0.302644 0.572681 O\n0.821051 0.302272 0.573390 O\n0.697728 0.178949 0.426610 O\n0.697356 0.697572 0.427319 O\n0.177540 0.698157 0.427122 O\n0.811280 0.596930 0.988336 O\n0.403070 0.188720 0.011664 O\n",
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"formula_full": "Ba7 Li3 Ru4 O20",
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{
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"created_at": "2022-09-04T14:43:12.224744Z",
"structure_string": "Sr8 Mn4 Nb4 O24\n1.0\n-4.079279 -4.079080 -0.000037\n-0.000054 -0.000018 -7.938096\n8.097889 -8.098786 0.000037\nSr Mn Nb O\n8 4 4 24\ndirect\n0.494638 0.251031 0.498859 Sr\n0.005335 0.751084 0.751090 Sr\n0.504474 0.249987 0.999348 Sr\n0.995624 0.750026 0.250645 Sr\n0.494639 0.748983 0.498856 Sr\n0.005318 0.248935 0.751073 Sr\n0.504477 0.750037 0.999348 Sr\n0.995615 0.249994 0.250658 Sr\n0.993360 0.999893 0.500107 Mn\n0.506507 0.499958 0.749930 Mn\n0.006291 0.000018 0.000116 Mn\n0.493747 0.499962 0.249820 Mn\n0.983600 0.499978 0.500284 Nb\n0.516262 0.999979 0.749750 Nb\n0.016081 0.500013 0.999588 Nb\n0.484024 0.999973 0.250368 Nb\n0.982318 0.246868 0.499426 O\n0.517609 0.746850 0.750624 O\n0.017520 0.246929 0.999200 O\n0.482376 0.746917 0.250734 O\n0.208219 0.499987 0.627147 O\n0.785526 0.999979 0.872420 O\n0.281129 0.499990 0.119213 O\n0.698520 0.000012 0.381219 O\n0.204577 0.499988 0.371986 O\n0.786876 0.000009 0.633402 O\n0.291661 0.499994 0.880374 O\n0.714625 0.999996 0.126122 O\n0.982346 0.753130 0.499420 O\n0.517670 0.253137 0.750636 O\n0.017642 0.753101 0.999190 O\n0.482407 0.253054 0.250715 O\n0.714748 0.499987 0.377420 O\n0.290792 0.000016 0.623255 O\n0.801914 0.500049 0.868580 O\n0.219010 0.000018 0.130751 O\n0.712250 0.500005 0.616315 O\n0.295801 0.000034 0.878256 O\n0.785597 0.500067 0.123879 O\n0.208872 0.000031 0.369873 O\n",
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"formula_full": "Sr8 Mn4 Nb4 O24",
"formula_reduced": "Sr2MnNbO6",
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},
{
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"created_at": "2022-09-04T14:43:05.591050Z",
"structure_string": "Na12 Co4 O8\n1.0\n4.679122 0.000000 0.000000\n0.000000 9.447180 0.001212\n0.000000 -0.001523 9.447213\nNa Co O\n12 4 8\ndirect\n0.500000 0.141271 0.141269 Na\n0.500000 0.858723 0.858722 Na\n0.000000 0.358715 0.641284 Na\n0.000000 0.641283 0.358717 Na\n0.000000 0.026077 0.658346 Na\n0.000000 0.973921 0.341653 Na\n0.500000 0.841635 0.526074 Na\n0.500000 0.158365 0.473926 Na\n0.000000 0.658347 0.026079 Na\n0.500000 0.473926 0.158366 Na\n0.000000 0.341650 0.973922 Na\n0.500000 0.526075 0.841635 Na\n0.000000 0.323020 0.323063 Co\n0.500000 0.823008 0.176931 Co\n0.500000 0.176901 0.822979 Co\n0.000000 0.676955 0.676956 Co\n0.500000 0.040102 0.695193 O\n0.000000 0.804832 0.540065 O\n0.500000 0.695172 0.040085 O\n0.000000 0.459942 0.195151 O\n0.500000 0.304880 0.959975 O\n0.000000 0.540066 0.804836 O\n0.500000 0.959953 0.304858 O\n0.000000 0.195181 0.459913 O\n",
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"volume": 417.6094091567294,
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"formula_full": "Na12 Co4 O8",
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]
}