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{
"id": "mp-553974",
"created_at": "2022-09-04T14:44:31.302726Z",
"structure_string": "Ba7 Fe6 Cu1 F34\n1.0\n5.800489 8.605988 0.000000\n-5.800489 8.605988 0.000000\n0.000000 1.577876 7.658659\nBa Fe Cu F\n7 6 1 34\ndirect\n0.440431 0.841194 0.698981 Ba\n0.158806 0.559569 0.301019 Ba\n0.559569 0.158806 0.301019 Ba\n0.841194 0.440431 0.698981 Ba\n0.735638 0.735638 0.125723 Ba\n0.264362 0.264362 0.874277 Ba\n0.000000 0.000000 0.000000 Ba\n0.352876 0.866715 0.199524 Fe\n0.133285 0.647124 0.800476 Fe\n0.647124 0.133285 0.800476 Fe\n0.866715 0.352876 0.199524 Fe\n0.826439 0.826439 0.541050 Fe\n0.173561 0.173561 0.458950 Fe\n0.500000 0.500000 0.500000 Cu\n0.560512 0.560512 0.674143 F\n0.439488 0.439488 0.325857 F\n0.888874 0.888874 0.305816 F\n0.111126 0.111126 0.694184 F\n0.746272 0.746272 0.759367 F\n0.253728 0.253728 0.240633 F\n0.355743 0.119997 0.544450 F\n0.880003 0.644257 0.455550 F\n0.644257 0.880003 0.455550 F\n0.119997 0.355743 0.544450 F\n0.231185 0.985510 0.386002 F\n0.014490 0.768815 0.613998 F\n0.768815 0.014490 0.613998 F\n0.985510 0.231185 0.386002 F\n0.246538 0.513580 0.971489 F\n0.486420 0.753462 0.028511 F\n0.753462 0.486420 0.028511 F\n0.513580 0.246538 0.971489 F\n0.004568 0.263628 0.007114 F\n0.736372 0.995432 0.992886 F\n0.995432 0.736372 0.992886 F\n0.263628 0.004568 0.007114 F\n0.040894 0.515944 0.803275 F\n0.484056 0.959106 0.196725 F\n0.959106 0.484056 0.196725 F\n0.515944 0.040894 0.803275 F\n0.793542 0.206830 0.200946 F\n0.793170 0.206458 0.799054 F\n0.206458 0.793170 0.799054 F\n0.206830 0.793542 0.200946 F\n0.276132 0.554272 0.614380 F\n0.445728 0.723868 0.385620 F\n0.723868 0.445728 0.385620 F\n0.554272 0.276132 0.614380 F\n",
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"F"
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"formula_full": "Ba7 Fe6 Cu1 F34",
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"energy": -291.81998721,
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"spacegroup": 12
},
{
"id": "mp-1203335",
"created_at": "2022-09-04T14:44:31.095080Z",
"structure_string": "Mn12 As4 O32\n1.0\n9.155404 0.000000 0.000000\n0.000000 12.455834 0.000000\n0.000000 0.000000 5.156372\nMn As O\n12 4 32\ndirect\n0.525746 0.117934 0.029785 Mn\n0.025746 0.382066 0.470215 Mn\n0.474254 0.617934 0.970215 Mn\n0.974254 0.882066 0.529785 Mn\n0.474254 0.882066 0.970215 Mn\n0.974254 0.617934 0.529785 Mn\n0.525746 0.382066 0.029785 Mn\n0.025746 0.117934 0.470215 Mn\n0.500000 0.000000 0.500000 Mn\n0.000000 0.500000 0.000000 Mn\n0.500000 0.500000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.650764 0.750000 0.477730 As\n0.150764 0.750000 0.022270 As\n0.349236 0.250000 0.522270 As\n0.849236 0.250000 0.977730 As\n0.630239 0.091350 0.319471 O\n0.130239 0.408650 0.180529 O\n0.369761 0.591350 0.680529 O\n0.869761 0.908650 0.819471 O\n0.369761 0.908650 0.680529 O\n0.869761 0.591350 0.819471 O\n0.630239 0.408650 0.319471 O\n0.130239 0.091350 0.180529 O\n0.412673 0.137652 0.681028 O\n0.912673 0.362348 0.818972 O\n0.587327 0.637652 0.318972 O\n0.087327 0.862348 0.181027 O\n0.587327 0.862348 0.318972 O\n0.087327 0.637652 0.181027 O\n0.412673 0.362348 0.681028 O\n0.912673 0.137652 0.818972 O\n0.395244 0.005221 0.168094 O\n0.895244 0.494779 0.331906 O\n0.604756 0.505221 0.831906 O\n0.104756 0.994779 0.668094 O\n0.604756 0.994779 0.831906 O\n0.104756 0.505221 0.668094 O\n0.395244 0.494779 0.168094 O\n0.895244 0.005221 0.331906 O\n0.590307 0.750000 0.797725 O\n0.090307 0.750000 0.702275 O\n0.409693 0.250000 0.202275 O\n0.909693 0.250000 0.297725 O\n0.659704 0.250000 0.940668 O\n0.159704 0.250000 0.559332 O\n0.340296 0.750000 0.059332 O\n0.840296 0.750000 0.440668 O\n",
"nsites": 48,
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"elements": [
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"As",
"O"
],
"chemical_system": "As-Mn-O",
"density": 4.153791454014122,
"density_atomic": 0.08162941254557002,
"volume": 588.023342360865,
"volume_molar": 7.377415287214165,
"formula_full": "Mn12 As4 O32",
"formula_reduced": "Mn3AsO8",
"formula_anonymous": "AB3C8",
"energy": -367.44048029,
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"updated_at": "2021-11-28T01:36:45.598000Z",
"spacegroup": 62
},
{
"id": "mp-1235171",
"created_at": "2022-09-04T14:44:29.731303Z",
"structure_string": "Li1 Zn2 Fe4 O8\n1.0\n5.421607 -0.144383 2.971048\n1.675990 4.802535 2.971048\n0.000000 0.000000 5.942096\nLi Zn Fe O\n1 2 4 8\ndirect\n0.625000 0.125000 0.125000 Li\n0.125000 0.625000 0.625000 Zn\n0.625000 0.125000 0.625000 Zn\n0.062167 0.969665 0.984085 Fe\n0.187833 0.280335 0.265915 Fe\n0.625000 0.625000 0.125000 Fe\n0.625000 0.625000 0.625000 Fe\n0.376140 0.382997 0.364767 O\n0.376140 0.382997 0.876097 O\n0.381236 0.882174 0.368295 O\n0.823715 0.399562 0.388361 O\n0.426285 0.850438 0.861639 O\n0.868764 0.367826 0.881705 O\n0.873860 0.867003 0.373903 O\n0.873860 0.867003 0.885233 O\n",
"nsites": 15,
"nelements": 4,
"elements": [
"Li",
"Zn",
"Fe",
"O"
],
"chemical_system": "Fe-Li-O-Zn",
"density": 5.20141284989821,
"density_atomic": 0.09605842428453548,
"volume": 156.15496622730737,
"volume_molar": 6.269247913292608,
"formula_full": "Li1 Zn2 Fe4 O8",
"formula_reduced": "LiZn2(FeO2)4",
"formula_anonymous": "AB2C4D8",
"energy": -101.34655723,
"energy_per_atom": -6.756437148666667,
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"updated_at": "2021-11-28T01:36:40.320000Z",
"spacegroup": 12
},
{
"id": "mp-759107",
"created_at": "2022-09-04T14:44:31.179573Z",
"structure_string": "Li8 Mn6 P6 O24 F2\n1.0\n8.504849 0.000000 0.000000\n0.000000 8.504849 0.000000\n0.000000 0.000000 8.504849\nLi Mn P O F\n8 6 6 24 2\ndirect\n0.142354 0.142354 0.142354 Li\n0.142354 0.857646 0.857646 Li\n0.357646 0.357646 0.642354 Li\n0.357646 0.642354 0.357646 Li\n0.642354 0.357646 0.357646 Li\n0.642354 0.642354 0.642354 Li\n0.857646 0.142354 0.857646 Li\n0.857646 0.857646 0.142354 Li\n0.000000 0.500000 0.250000 Mn\n0.000000 0.500000 0.750000 Mn\n0.250000 0.000000 0.500000 Mn\n0.500000 0.250000 0.000000 Mn\n0.500000 0.750000 0.000000 Mn\n0.750000 0.000000 0.500000 Mn\n0.000000 0.250000 0.500000 P\n0.000000 0.750000 0.500000 P\n0.250000 0.500000 0.000000 P\n0.500000 0.000000 0.250000 P\n0.500000 0.000000 0.750000 P\n0.750000 0.500000 0.000000 P\n0.117929 0.351252 0.596836 O\n0.117929 0.648748 0.403164 O\n0.096836 0.148748 0.382071 O\n0.096836 0.851252 0.617929 O\n0.148748 0.382071 0.096836 O\n0.148748 0.617929 0.903164 O\n0.351252 0.403164 0.882071 O\n0.351252 0.596836 0.117929 O\n0.403164 0.117929 0.648748 O\n0.403164 0.882071 0.351252 O\n0.382071 0.096836 0.148748 O\n0.382071 0.903164 0.851252 O\n0.617929 0.096836 0.851252 O\n0.617929 0.903164 0.148748 O\n0.596836 0.882071 0.648748 O\n0.596836 0.117929 0.351252 O\n0.648748 0.596836 0.882071 O\n0.648748 0.403164 0.117929 O\n0.851252 0.382071 0.903164 O\n0.851252 0.617929 0.096836 O\n0.903164 0.148748 0.617929 O\n0.903164 0.851252 0.382071 O\n0.882071 0.351252 0.403164 O\n0.882071 0.648748 0.596836 O\n0.000000 0.000000 0.000000 F\n0.500000 0.500000 0.500000 F\n",
"nsites": 46,
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"elements": [
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"Mn",
"P",
"O",
"F"
],
"chemical_system": "F-Li-Mn-O-P",
"density": 2.6803426862823736,
"density_atomic": 0.07477527342808646,
"volume": 615.1766204404391,
"volume_molar": 8.053652609898734,
"formula_full": "Li8 Mn6 P6 O24 F2",
"formula_reduced": "Li4Mn3P3O12F",
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"energy": -345.46689414,
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"updated_at": "2021-11-28T01:36:45.913000Z",
"spacegroup": 218
},
{
"id": "mp-1228093",
"created_at": "2022-09-04T14:44:30.175470Z",
"structure_string": "Ba2 Mn12 O24\n1.0\n4.464434 7.038589 0.000000\n-4.464434 7.038589 0.000000\n0.000000 6.778717 7.123351\nBa Mn O\n2 12 24\ndirect\n0.717803 0.282197 0.000000 Ba\n0.282197 0.717803 0.000000 Ba\n0.335376 0.335376 0.818504 Mn\n0.001638 0.669962 0.818203 Mn\n0.669962 0.001638 0.818203 Mn\n0.998362 0.330038 0.181797 Mn\n0.664624 0.664624 0.181496 Mn\n0.330038 0.998362 0.181797 Mn\n0.147622 0.147622 0.519212 Mn\n0.482104 0.814386 0.517862 Mn\n0.814386 0.482104 0.517862 Mn\n0.852378 0.852378 0.480788 Mn\n0.185614 0.517896 0.482138 Mn\n0.517896 0.185614 0.482138 Mn\n0.342533 0.342533 0.615780 O\n0.005983 0.672526 0.619134 O\n0.672526 0.005983 0.619134 O\n0.994017 0.327474 0.380866 O\n0.657467 0.657467 0.384220 O\n0.327474 0.994017 0.380866 O\n0.346489 0.346489 0.351339 O\n0.012890 0.676941 0.355783 O\n0.676941 0.012890 0.355783 O\n0.987110 0.323059 0.644217 O\n0.653511 0.653511 0.648661 O\n0.323059 0.987110 0.644217 O\n0.625143 0.289796 0.719836 O\n0.289796 0.625143 0.719836 O\n0.956055 0.956055 0.717916 O\n0.710204 0.374857 0.280164 O\n0.374857 0.710204 0.280164 O\n0.043945 0.043945 0.282084 O\n0.963036 0.627328 0.054345 O\n0.627328 0.963036 0.054345 O\n0.299464 0.299464 0.050562 O\n0.372672 0.036964 0.945655 O\n0.036964 0.372672 0.945655 O\n0.700536 0.700536 0.949438 O\n",
"nsites": 38,
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"elements": [
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],
"chemical_system": "Ba-Mn-O",
"density": 4.8883684204342055,
"density_atomic": 0.08488232035804762,
"volume": 447.6786195253586,
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"formula_full": "Ba2 Mn12 O24",
"formula_reduced": "BaMn6O12",
"formula_anonymous": "AB6C12",
"energy": -311.66944475,
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"updated_at": "2021-11-28T01:36:42.964000Z",
"spacegroup": 12
},
{
"id": "mp-758757",
"created_at": "2022-09-04T14:44:31.655672Z",
"structure_string": "Li12 Mn18 O36\n1.0\n6.552756 0.000000 0.000000\n0.889374 6.574209 0.000000\n1.540839 1.771016 15.790113\nLi Mn O\n12 18 36\ndirect\n0.912532 0.586575 0.416194 Li\n0.755825 0.746506 0.917148 Li\n0.749796 0.750260 0.583157 Li\n0.748108 0.749549 0.249029 Li\n0.587270 0.913365 0.750479 Li\n0.578148 0.921115 0.083399 Li\n0.411216 0.087112 0.915609 Li\n0.414825 0.087306 0.579623 Li\n0.414010 0.082704 0.254257 Li\n0.083469 0.416748 0.916343 Li\n0.085580 0.412710 0.586371 Li\n0.084570 0.416068 0.246426 Li\n0.995653 0.996147 0.666155 Mn\n0.996182 0.997144 0.334757 Mn\n0.848389 0.180340 0.831939 Mn\n0.840016 0.176262 0.498427 Mn\n0.840422 0.175684 0.164931 Mn\n0.659936 0.323782 0.667928 Mn\n0.654528 0.321983 0.334235 Mn\n0.502671 0.502574 0.832108 Mn\n0.664205 0.328846 0.001711 Mn\n0.503994 0.504713 0.500093 Mn\n0.504900 0.509113 0.165865 Mn\n0.325109 0.657478 0.668288 Mn\n0.330333 0.656085 0.335171 Mn\n0.169816 0.844913 0.831586 Mn\n0.317635 0.652825 0.001772 Mn\n0.174685 0.841566 0.498551 Mn\n0.172875 0.839508 0.167205 Mn\n0.997301 0.988128 0.001645 Mn\n0.890678 0.901891 0.799323 O\n0.936461 0.271438 0.698040 O\n0.905989 0.896405 0.453375 O\n0.935447 0.270812 0.365881 O\n0.891795 0.902998 0.132958 O\n0.771661 0.438836 0.887085 O\n0.930662 0.267005 0.045127 O\n0.784644 0.458050 0.536258 O\n0.713845 0.051199 0.969433 O\n0.779409 0.441737 0.204493 O\n0.714176 0.042311 0.629933 O\n0.593947 0.602844 0.713311 O\n0.729417 0.060120 0.281037 O\n0.609606 0.601236 0.367757 O\n0.566376 0.228765 0.801263 O\n0.454065 0.780810 0.863699 O\n0.597363 0.601441 0.035532 O\n0.564571 0.229379 0.467023 O\n0.437979 0.771356 0.552333 O\n0.394900 0.395418 0.946466 O\n0.575005 0.224577 0.118484 O\n0.450756 0.799659 0.203557 O\n0.386458 0.390966 0.628071 O\n0.277131 0.929339 0.701038 O\n0.388592 0.389719 0.287039 O\n0.236244 0.566300 0.788197 O\n0.265197 0.930742 0.378246 O\n0.276679 0.932019 0.033103 O\n0.220636 0.568651 0.468015 O\n0.054969 0.716164 0.953677 O\n0.111720 0.116657 0.879278 O\n0.228899 0.564528 0.135652 O\n0.061584 0.730706 0.614034 O\n0.114162 0.108855 0.537975 O\n0.046117 0.719463 0.302214 O\n0.105355 0.102992 0.220556 O\n",
"nsites": 66,
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"elements": [
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"density": 4.02341160065103,
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"volume": 680.2252380995471,
"volume_molar": 6.206685048999981,
"formula_full": "Li12 Mn18 O36",
"formula_reduced": "Li2Mn3O6",
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"energy": -500.78222264,
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"updated_at": "2021-11-28T01:36:38.746000Z",
"spacegroup": 1
},
{
"id": "mp-754828",
"created_at": "2022-09-04T14:44:31.440991Z",
"structure_string": "Mn6 O7 F5\n1.0\n3.202427 3.422936 0.000000\n-3.202427 3.422936 0.000000\n0.000000 0.068942 9.227342\nMn O F\n6 7 5\ndirect\n0.003275 0.012790 0.824943 Mn\n0.023611 0.976389 0.500000 Mn\n0.987210 0.996725 0.175057 Mn\n0.494020 0.505980 0.000000 Mn\n0.471023 0.481092 0.674229 Mn\n0.518908 0.528977 0.325771 Mn\n0.818914 0.814874 0.337812 O\n0.286454 0.687787 0.833898 O\n0.320658 0.679342 0.500000 O\n0.312213 0.713546 0.166102 O\n0.674798 0.297572 0.832786 O\n0.702428 0.325202 0.167214 O\n0.185126 0.181086 0.662188 O\n0.782895 0.778118 0.663646 F\n0.808218 0.818338 0.988361 F\n0.706707 0.293293 0.500000 F\n0.221882 0.217105 0.336354 F\n0.181662 0.191782 0.011639 F\n",
"nsites": 18,
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"elements": [
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],
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"density": 4.404819877036225,
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"volume": 202.29475879693442,
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"formula_full": "Mn6 O7 F5",
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{
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