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{
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{
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"structure_string": "Li9 Mn12 B12 O36\n1.0\n9.059162 0.000000 0.000000\n4.494129 7.938386 0.000000\n4.260837 2.397397 10.447530\nLi Mn B O\n9 12 12 36\ndirect\n0.300887 0.348900 0.849667 Li\n0.348228 0.360837 0.088889 Li\n0.188376 0.183920 0.609713 Li\n0.166699 0.173449 0.333229 Li\n0.997680 0.014841 0.828231 Li\n0.862446 0.836270 0.591931 Li\n0.856700 0.806225 0.339187 Li\n0.653168 0.677909 0.830246 Li\n0.524744 0.504040 0.326894 Li\n0.828059 0.133277 0.362499 Mn\n0.641088 0.325943 0.864924 Mn\n0.712835 0.999685 0.107543 Mn\n0.526952 0.206283 0.623645 Mn\n0.173694 0.483301 0.371341 Mn\n0.973170 0.666647 0.878062 Mn\n0.973252 0.360725 0.120663 Mn\n0.829513 0.507729 0.610326 Mn\n0.484587 0.853748 0.370070 Mn\n0.324753 0.998787 0.869588 Mn\n0.363603 0.689053 0.114970 Mn\n0.187919 0.832072 0.621384 Mn\n0.488300 0.152317 0.393865 B\n0.312585 0.658378 0.875983 B\n0.346362 0.028603 0.130961 B\n0.160483 0.506875 0.633694 B\n0.164464 0.812235 0.375899 B\n0.973287 0.325974 0.868556 B\n0.037138 0.655204 0.133734 B\n0.847930 0.168006 0.624330 B\n0.814941 0.501454 0.358729 B\n0.659563 0.993611 0.861757 B\n0.679203 0.331122 0.125343 B\n0.516329 0.865237 0.614636 B\n0.746043 0.050147 0.903241 O\n0.783489 0.085574 0.583508 O\n0.505374 0.120460 0.819180 O\n0.548496 0.246130 0.428522 O\n0.374427 0.481409 0.894841 O\n0.607152 0.266527 0.078919 O\n0.417722 0.019985 0.654360 O\n0.321038 0.408415 0.663391 O\n0.316432 0.214483 0.394345 O\n0.162152 0.769616 0.828866 O\n0.279188 0.661770 0.334189 O\n0.032560 0.394069 0.927512 O\n0.074636 0.164366 0.845802 O\n0.237568 0.196285 0.142405 O\n0.097348 0.443398 0.579865 O\n0.063488 0.668773 0.664199 O\n0.198537 0.557496 0.165573 O\n0.017937 0.089786 0.633047 O\n0.986240 0.871619 0.396696 O\n0.816650 0.432826 0.830934 O\n0.909021 0.342366 0.315274 O\n0.904771 0.548749 0.403489 O\n0.720782 0.825451 0.861310 O\n0.934936 0.816221 0.156054 O\n0.981833 0.584395 0.076882 O\n0.729294 0.324819 0.656044 O\n0.844955 0.219370 0.156075 O\n0.680137 0.757897 0.635183 O\n0.644539 0.600227 0.358412 O\n0.613034 0.997572 0.356899 O\n0.398093 0.728326 0.904655 O\n0.599597 0.492948 0.145969 O\n0.440872 0.814303 0.556547 O\n0.493984 0.938606 0.186896 O\n0.227595 0.906305 0.403938 O\n0.323743 0.945415 0.065505 O\n",
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"formula_full": "Li9 Mn12 B12 O36",
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{
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"structure_string": "Sr4 Cr4 P8 O28\n1.0\n8.497906 0.000000 0.000000\n0.000000 5.475729 0.000000\n0.000000 5.406406 12.884398\nSr Cr P O\n4 4 8 28\ndirect\n0.171021 0.486054 0.225420 Sr\n0.671021 0.513946 0.274580 Sr\n0.828979 0.513946 0.774580 Sr\n0.328979 0.486054 0.725420 Sr\n0.138392 0.809575 0.895712 Cr\n0.861608 0.190425 0.104288 Cr\n0.638392 0.190425 0.604288 Cr\n0.361608 0.809575 0.395712 Cr\n0.288048 0.168566 0.519089 P\n0.788048 0.831434 0.980911 P\n0.711952 0.831434 0.480911 P\n0.211952 0.168566 0.019089 P\n0.971196 0.917533 0.327892 P\n0.528804 0.917533 0.827892 P\n0.028804 0.082467 0.672108 P\n0.471196 0.082467 0.172108 P\n0.290231 0.371613 0.407989 O\n0.790231 0.628387 0.092011 O\n0.709769 0.628387 0.592011 O\n0.209769 0.371613 0.907989 O\n0.173316 0.881541 0.032015 O\n0.673316 0.118459 0.467985 O\n0.826684 0.118459 0.967985 O\n0.326684 0.881541 0.532015 O\n0.442377 0.304347 0.210559 O\n0.942377 0.695653 0.289441 O\n0.557623 0.695653 0.789441 O\n0.057623 0.304347 0.710559 O\n0.391980 0.169139 0.057725 O\n0.891980 0.830861 0.442275 O\n0.608020 0.830861 0.942275 O\n0.108020 0.169139 0.557725 O\n0.355983 0.965223 0.844320 O\n0.855983 0.034777 0.655680 O\n0.644017 0.034777 0.155680 O\n0.144017 0.965223 0.344320 O\n0.392760 0.252417 0.591810 O\n0.892760 0.747583 0.908190 O\n0.399166 0.817481 0.242708 O\n0.107240 0.252417 0.091810 O\n0.100834 0.817481 0.742708 O\n0.600834 0.182519 0.757292 O\n0.899166 0.182519 0.257292 O\n0.607240 0.747583 0.408190 O\n",
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{
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"structure_string": "Ca2 Al4 B4 O14\n1.0\n15.774015 -2.431695 0.000000\n15.774015 2.431695 0.000000\n15.399149 0.000000 4.195105\nCa Al B O\n2 4 4 14\ndirect\n0.500000 0.500000 0.500000 Ca\n0.000000 0.000000 0.000000 Ca\n0.785854 0.785854 0.785854 Al\n0.285854 0.285854 0.285854 Al\n0.214146 0.214146 0.214146 Al\n0.714146 0.714146 0.714146 Al\n0.134154 0.134154 0.134154 B\n0.365846 0.365846 0.365846 B\n0.865846 0.865846 0.865846 B\n0.634154 0.634154 0.634154 B\n0.597037 0.936481 0.371824 O\n0.436481 0.097037 0.871824 O\n0.563519 0.902963 0.128176 O\n0.628176 0.402963 0.063519 O\n0.402963 0.063519 0.628176 O\n0.936481 0.371824 0.597037 O\n0.097037 0.871824 0.436481 O\n0.902963 0.128176 0.563519 O\n0.871824 0.436481 0.097037 O\n0.063519 0.628176 0.402963 O\n0.371824 0.597037 0.936481 O\n0.750000 0.750000 0.750000 O\n0.128176 0.563519 0.902963 O\n0.250000 0.250000 0.250000 O\n",
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"formula_full": "Ca2 Al4 B4 O14",
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{
"id": "mp-851117",
"created_at": "2022-09-04T14:41:17.165563Z",
"structure_string": "Mn2 Cr1 Fe3 P6 O24\n1.0\n7.447613 -4.319752 0.000000\n7.447613 4.319752 0.000000\n4.942077 0.000000 7.050041\nMn Cr Fe P O\n2 1 3 6 24\ndirect\n0.998691 0.998691 0.998691 Mn\n0.499655 0.499655 0.499655 Mn\n0.142946 0.142946 0.142946 Cr\n0.854674 0.854674 0.854674 Fe\n0.646015 0.646015 0.646015 Fe\n0.354510 0.354510 0.354510 Fe\n0.957350 0.250536 0.541609 P\n0.541609 0.957350 0.250536 P\n0.250536 0.541609 0.957350 P\n0.751709 0.455666 0.044844 P\n0.455666 0.044844 0.751709 P\n0.044844 0.751709 0.455666 P\n0.886283 0.693810 0.489678 O\n0.693810 0.489678 0.886283 O\n0.941761 0.088269 0.736990 O\n0.489678 0.886283 0.693810 O\n0.998354 0.186253 0.382779 O\n0.761283 0.412687 0.552751 O\n0.736990 0.941761 0.088269 O\n0.552751 0.761283 0.412687 O\n0.814328 0.612181 0.006529 O\n0.412687 0.552751 0.761283 O\n0.916108 0.258597 0.062427 O\n0.612181 0.006529 0.814328 O\n0.382779 0.998354 0.186253 O\n0.088269 0.736990 0.941761 O\n0.590605 0.437857 0.241502 O\n0.186253 0.382779 0.998354 O\n0.437857 0.241502 0.590605 O\n0.258597 0.062427 0.916108 O\n0.241502 0.590605 0.437857 O\n0.006529 0.814328 0.612181 O\n0.503031 0.111489 0.316242 O\n0.062427 0.916108 0.258597 O\n0.316242 0.503031 0.111489 O\n0.111489 0.316242 0.503031 O\n",
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{
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"formula_full": "Cs4 Na4 Sr2 B36 O60",
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{
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{
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{
"id": "mp-774916",
"created_at": "2022-09-04T14:39:16.725800Z",
"structure_string": "Mn3 Cr1 Fe2 P6 O24\n1.0\n7.314057 -4.309429 0.000000\n7.314057 4.309429 0.000000\n4.774950 0.000000 7.019008\nMn Cr Fe P O\n3 1 2 6 24\ndirect\n0.854723 0.854723 0.854723 Mn\n0.641931 0.641931 0.641931 Mn\n0.357668 0.357668 0.357668 Mn\n0.142299 0.142299 0.142299 Cr\n0.998485 0.998485 0.998485 Fe\n0.499002 0.499002 0.499002 Fe\n0.545327 0.959795 0.251876 P\n0.251876 0.545327 0.959795 P\n0.959795 0.251876 0.545327 P\n0.040913 0.750027 0.453037 P\n0.750027 0.453037 0.040913 P\n0.453037 0.040913 0.750027 P\n0.492455 0.881953 0.684888 O\n0.881953 0.684888 0.492455 O\n0.749222 0.941035 0.097338 O\n0.684888 0.492455 0.881953 O\n0.391436 0.994494 0.184285 O\n0.557648 0.759604 0.413998 O\n0.097338 0.749222 0.941035 O\n0.413998 0.557648 0.759604 O\n0.012207 0.817038 0.603218 O\n0.759604 0.413998 0.557648 O\n0.054635 0.910459 0.250357 O\n0.817038 0.603218 0.012207 O\n0.184285 0.391436 0.994494 O\n0.941035 0.097338 0.749222 O\n0.240501 0.589742 0.436007 O\n0.994494 0.184285 0.391436 O\n0.589742 0.436007 0.240501 O\n0.910459 0.250357 0.054635 O\n0.436007 0.240501 0.589742 O\n0.603218 0.012207 0.817038 O\n0.314821 0.509987 0.117587 O\n0.250357 0.054635 0.910459 O\n0.117587 0.314821 0.509987 O\n0.509987 0.117587 0.314821 O\n",
"nsites": 36,
"nelements": 5,
"elements": [
"Mn",
"Cr",
"Fe",
"P",
"O"
],
"chemical_system": "Cr-Fe-Mn-O-P",
"density": 3.371323494440354,
"density_atomic": 0.08136145325849828,
"volume": 442.4699726739427,
"volume_molar": 7.401712381988436,
"formula_full": "Mn3 Cr1 Fe2 P6 O24",
"formula_reduced": "Mn3CrFe2(PO4)6",
"formula_anonymous": "AB2C3D6E24",
"energy": -290.10888879,
"energy_per_atom": -8.058580244166667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -262.10588879,
"band_gap": 0.0792000000000001,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 23.0346972,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:34.538000Z",
"spacegroup": 146
}
]
}