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{
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"structure_string": "K12 Li12 W12 O48\n1.0\n9.230302 0.000000 0.000000\n0.000000 9.667967 0.000000\n0.000000 9.608075 16.854406\nK Li W O\n12 12 12 48\ndirect\n0.470561 0.847450 0.912520 K\n0.529439 0.152550 0.087480 K\n0.970561 0.152550 0.587480 K\n0.029439 0.847450 0.412520 K\n0.008079 0.501121 0.751936 K\n0.991921 0.498879 0.248064 K\n0.508079 0.498879 0.748064 K\n0.491921 0.501121 0.251936 K\n0.036639 0.804502 0.929890 K\n0.963361 0.195498 0.070110 K\n0.536639 0.195498 0.570110 K\n0.463361 0.804502 0.429890 K\n0.669560 0.840612 0.590864 Li\n0.330440 0.159388 0.409136 Li\n0.169560 0.159388 0.909136 Li\n0.830440 0.840612 0.090864 Li\n0.170161 0.519222 0.579985 Li\n0.829839 0.480778 0.420015 Li\n0.670161 0.480778 0.920015 Li\n0.329839 0.519222 0.079985 Li\n0.168006 0.822424 0.760642 Li\n0.831994 0.177576 0.239358 Li\n0.668006 0.177576 0.739358 Li\n0.331994 0.822424 0.260642 Li\n0.287177 0.475824 0.918277 W\n0.712823 0.524176 0.081723 W\n0.787177 0.524176 0.581723 W\n0.212823 0.475824 0.418277 W\n0.285127 0.841022 0.592572 W\n0.714873 0.158978 0.407428 W\n0.785127 0.158978 0.907428 W\n0.214873 0.841022 0.092572 W\n0.782941 0.813456 0.763336 W\n0.217059 0.186544 0.236664 W\n0.282941 0.186544 0.736664 W\n0.717059 0.813456 0.263336 W\n0.267154 0.614661 0.812959 O\n0.732846 0.385339 0.187041 O\n0.767154 0.385339 0.687041 O\n0.232846 0.614661 0.312959 O\n0.254254 0.579076 0.973981 O\n0.745746 0.420924 0.026019 O\n0.754254 0.420924 0.526019 O\n0.245746 0.579076 0.473981 O\n0.157664 0.896708 0.646269 O\n0.842336 0.103292 0.353731 O\n0.657664 0.103292 0.853731 O\n0.342336 0.896708 0.146269 O\n0.252214 0.950857 0.986470 O\n0.747786 0.049143 0.013530 O\n0.752214 0.049143 0.513530 O\n0.247786 0.950857 0.486470 O\n0.161242 0.310743 0.949675 O\n0.838758 0.689257 0.050325 O\n0.661242 0.689257 0.550325 O\n0.338758 0.310743 0.449675 O\n0.249565 0.973124 0.789640 O\n0.750435 0.026876 0.210360 O\n0.749565 0.026876 0.710360 O\n0.250435 0.973124 0.289640 O\n0.765445 0.737070 0.694895 O\n0.234555 0.262930 0.305105 O\n0.265445 0.262930 0.805105 O\n0.734555 0.737070 0.194895 O\n0.158100 0.288107 0.653934 O\n0.841900 0.711893 0.346066 O\n0.658100 0.711893 0.846066 O\n0.341900 0.288107 0.153934 O\n0.468422 0.883399 0.610151 O\n0.531578 0.116601 0.389849 O\n0.968422 0.116601 0.889849 O\n0.031578 0.883399 0.110151 O\n0.967308 0.774443 0.801294 O\n0.032692 0.225557 0.198706 O\n0.467308 0.225557 0.698706 O\n0.532692 0.774443 0.301294 O\n0.275020 0.628964 0.626653 O\n0.724980 0.371036 0.373347 O\n0.775020 0.371036 0.873347 O\n0.224980 0.628964 0.126653 O\n0.970935 0.600478 0.563941 O\n0.029065 0.399522 0.436059 O\n0.470935 0.399522 0.936059 O\n0.529065 0.600478 0.063941 O\n",
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"updated_at": "2021-11-28T01:34:50.552000Z",
"spacegroup": 14
},
{
"id": "mp-1220022",
"created_at": "2022-09-04T14:41:51.725476Z",
"structure_string": "Rb8 Yb4 Ti4 P12 O48\n1.0\n10.370168 0.000000 0.000000\n0.000000 10.370168 0.000000\n0.000000 0.000000 10.370168\nRb Yb Ti P O\n8 4 4 12 48\ndirect\n0.423212 0.576788 0.076788 Rb\n0.923212 0.923212 0.923212 Rb\n0.076788 0.423212 0.576788 Rb\n0.576788 0.076788 0.423212 Rb\n0.210111 0.789889 0.289889 Rb\n0.710111 0.710111 0.710111 Rb\n0.289889 0.210111 0.789889 Rb\n0.789889 0.289889 0.210111 Rb\n0.583708 0.916292 0.083708 Yb\n0.916292 0.083708 0.583708 Yb\n0.416292 0.416292 0.416292 Yb\n0.083708 0.583708 0.916292 Yb\n0.856477 0.643523 0.356477 Ti\n0.643523 0.356477 0.856477 Ti\n0.143523 0.143523 0.143523 Ti\n0.356477 0.856477 0.643523 Ti\n0.547398 0.741867 0.387279 P\n0.612721 0.047398 0.758133 P\n0.241867 0.112721 0.452602 P\n0.047398 0.758133 0.612721 P\n0.112721 0.452602 0.241867 P\n0.741867 0.387279 0.547398 P\n0.452602 0.241867 0.112721 P\n0.387279 0.547398 0.741867 P\n0.758133 0.612721 0.047398 P\n0.952602 0.258133 0.887279 P\n0.887279 0.952602 0.258133 P\n0.258133 0.887279 0.952602 P\n0.481865 0.795922 0.513500 O\n0.486500 0.981865 0.704078 O\n0.295922 0.986500 0.518135 O\n0.981865 0.704078 0.486500 O\n0.986500 0.518135 0.295922 O\n0.795922 0.513500 0.481865 O\n0.518135 0.295922 0.986500 O\n0.513500 0.481865 0.795922 O\n0.704078 0.486500 0.981865 O\n0.018135 0.204078 0.013500 O\n0.013500 0.018135 0.204078 O\n0.204078 0.013500 0.018135 O\n0.520592 0.838733 0.279888 O\n0.720112 0.020592 0.661267 O\n0.338733 0.220112 0.479408 O\n0.020592 0.661267 0.720112 O\n0.220112 0.479408 0.338733 O\n0.838733 0.279888 0.520592 O\n0.479408 0.338733 0.220112 O\n0.279888 0.520592 0.838733 O\n0.661267 0.720112 0.020592 O\n0.979408 0.161267 0.779888 O\n0.779888 0.979408 0.161267 O\n0.161267 0.779888 0.979408 O\n0.492247 0.610090 0.355303 O\n0.644697 0.992247 0.889910 O\n0.110089 0.144697 0.507753 O\n0.992247 0.889910 0.644697 O\n0.144697 0.507753 0.110089 O\n0.610090 0.355303 0.492247 O\n0.507753 0.110089 0.144697 O\n0.355303 0.492247 0.610090 O\n0.889910 0.644697 0.992247 O\n0.007753 0.389910 0.855303 O\n0.855303 0.007753 0.389910 O\n0.389910 0.855303 0.007753 O\n0.696881 0.734773 0.414339 O\n0.585661 0.196881 0.765227 O\n0.234773 0.085661 0.303119 O\n0.196881 0.765227 0.585661 O\n0.085661 0.303119 0.234773 O\n0.734773 0.414339 0.696881 O\n0.303119 0.234773 0.085661 O\n0.414339 0.696881 0.734773 O\n0.765227 0.585661 0.196881 O\n0.803119 0.265227 0.914339 O\n0.914339 0.803119 0.265227 O\n0.265227 0.914339 0.803119 O\n",
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},
{
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"created_at": "2022-09-04T14:46:53.893788Z",
"structure_string": "Ti6 Nb12 O42\n1.0\n7.676660 0.000000 0.000000\n1.919843 10.384923 0.000000\n1.918805 4.224878 10.484313\nTi Nb O\n6 12 42\ndirect\n0.408498 0.368674 0.002288 Ti\n0.541218 0.478811 0.359511 Ti\n0.646380 0.780585 0.636779 Ti\n0.144681 0.791062 0.627383 Ti\n0.852039 0.218464 0.373092 Ti\n0.056761 0.144436 0.627178 Ti\n0.942609 0.859319 0.367101 Nb\n0.448488 0.839404 0.371097 Nb\n0.904588 0.359707 0.016037 Nb\n0.037628 0.481635 0.361062 Nb\n0.002907 0.004094 0.984071 Nb\n0.497455 0.011265 0.998894 Nb\n0.354831 0.216424 0.364817 Nb\n0.961023 0.519033 0.640172 Nb\n0.459637 0.519239 0.639520 Nb\n0.590361 0.636192 0.997727 Nb\n0.096634 0.634895 0.984657 Nb\n0.557460 0.143977 0.629612 Nb\n0.973268 0.912358 0.196326 O\n0.472966 0.908769 0.197607 O\n0.854504 0.583014 0.997339 O\n0.355849 0.581584 0.997081 O\n0.564284 0.552970 0.190419 O\n0.063749 0.555648 0.187352 O\n0.686210 0.834112 0.418831 O\n0.186578 0.834217 0.421751 O\n0.951744 0.186166 0.006579 O\n0.450250 0.192225 0.006570 O\n0.605352 0.966826 0.611172 O\n0.105018 0.969114 0.611744 O\n0.986950 0.636380 0.413858 O\n0.489033 0.631877 0.412927 O\n0.876878 0.294615 0.199675 O\n0.378034 0.296356 0.190793 O\n0.750169 0.996531 0.004046 O\n0.249462 0.997397 0.003431 O\n0.912824 0.751753 0.598586 O\n0.412611 0.750414 0.597721 O\n0.797124 0.426316 0.376523 O\n0.300940 0.427043 0.376201 O\n0.699661 0.577156 0.622452 O\n0.201383 0.574720 0.622060 O\n0.587731 0.249470 0.403709 O\n0.085656 0.250073 0.403179 O\n0.622500 0.704500 0.805476 O\n0.123137 0.705593 0.802305 O\n0.512416 0.366227 0.586605 O\n0.011235 0.366740 0.585813 O\n0.893175 0.036936 0.388453 O\n0.395600 0.028623 0.390496 O\n0.546703 0.813151 0.994872 O\n0.049868 0.809018 0.996311 O\n0.815242 0.166322 0.579917 O\n0.311287 0.165914 0.581795 O\n0.936089 0.443203 0.813502 O\n0.435561 0.443151 0.814319 O\n0.644460 0.412636 0.004062 O\n0.146458 0.414781 0.003707 O\n0.027061 0.089330 0.798894 O\n0.527783 0.089553 0.804548 O\n",
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{
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{
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{
"id": "mp-1177949",
"created_at": "2022-09-04T14:45:26.542370Z",
"structure_string": "Li8 Mn8 V12 O48\n1.0\n8.982207 0.000000 0.000000\n0.000000 9.129217 0.000000\n0.000000 0.000000 12.773678\nLi Mn V O\n8 8 12 48\ndirect\n0.273952 0.224785 0.190287 Li\n0.773952 0.775215 0.190287 Li\n0.773952 0.275215 0.309713 Li\n0.273952 0.724785 0.309713 Li\n0.726048 0.275215 0.690287 Li\n0.226048 0.724785 0.690287 Li\n0.226048 0.224785 0.809713 Li\n0.726048 0.775215 0.809713 Li\n0.971058 0.251243 0.119371 Mn\n0.471058 0.748757 0.119371 Mn\n0.971058 0.751243 0.380629 Mn\n0.471058 0.248757 0.380629 Mn\n0.028942 0.248757 0.619371 Mn\n0.528942 0.751243 0.619371 Mn\n0.528942 0.251243 0.880629 Mn\n0.028942 0.748757 0.880629 Mn\n0.250000 0.468528 0.000000 V\n0.750000 0.531472 0.000000 V\n0.750000 0.031472 0.500000 V\n0.250000 0.968528 0.500000 V\n0.605895 0.099279 0.141502 V\n0.105895 0.900721 0.141502 V\n0.105895 0.400721 0.358498 V\n0.605895 0.599279 0.358498 V\n0.394105 0.400721 0.641502 V\n0.894105 0.599279 0.641502 V\n0.894105 0.099279 0.858498 V\n0.394105 0.900721 0.858498 V\n0.556097 0.150006 0.017598 O\n0.056097 0.849994 0.017598 O\n0.368508 0.575477 0.073097 O\n0.868508 0.424523 0.073097 O\n0.158783 0.352573 0.090304 O\n0.658783 0.647427 0.090304 O\n0.102240 0.093697 0.161118 O\n0.602240 0.906303 0.161118 O\n0.784972 0.161114 0.173954 O\n0.284972 0.838886 0.173954 O\n0.978105 0.821690 0.226598 O\n0.478105 0.178310 0.226598 O\n0.978105 0.321690 0.273402 O\n0.478105 0.678310 0.273402 O\n0.784972 0.661114 0.326046 O\n0.284972 0.338886 0.326046 O\n0.602240 0.406303 0.338882 O\n0.102240 0.593697 0.338882 O\n0.658783 0.147427 0.409696 O\n0.158783 0.852573 0.409696 O\n0.368508 0.075477 0.426903 O\n0.868508 0.924523 0.426903 O\n0.556097 0.650006 0.482402 O\n0.056097 0.349994 0.482402 O\n0.443903 0.349994 0.517598 O\n0.943903 0.650006 0.517598 O\n0.131492 0.075477 0.573097 O\n0.631492 0.924523 0.573097 O\n0.841217 0.147427 0.590304 O\n0.341217 0.852573 0.590304 O\n0.897760 0.406303 0.661118 O\n0.397760 0.593697 0.661118 O\n0.215028 0.338886 0.673954 O\n0.715028 0.661114 0.673954 O\n0.521895 0.321690 0.726598 O\n0.021895 0.678310 0.726598 O\n0.021895 0.178310 0.773402 O\n0.521895 0.821690 0.773402 O\n0.715028 0.161114 0.826046 O\n0.215028 0.838886 0.826046 O\n0.397760 0.093697 0.838882 O\n0.897760 0.906303 0.838882 O\n0.341217 0.352573 0.909696 O\n0.841217 0.647427 0.909696 O\n0.631492 0.424523 0.926903 O\n0.131492 0.575477 0.926903 O\n0.943903 0.150006 0.982402 O\n0.443903 0.849994 0.982402 O\n",
"nsites": 76,
"nelements": 4,
"elements": [
"Li",
"Mn",
"V",
"O"
],
"chemical_system": "Li-Mn-O-V",
"density": 2.9713650460180343,
"density_atomic": 0.07255728746025628,
"volume": 1047.4481979722505,
"volume_molar": 8.299842746048999,
"formula_full": "Li8 Mn8 V12 O48",
"formula_reduced": "Li2Mn2V3O12",
"formula_anonymous": "A2B2C3D12",
"energy": -604.5795526200001,
"energy_per_atom": -7.954994113421054,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -537.85955262,
"band_gap": 0.0569,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 27.9995018,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:59.189000Z",
"spacegroup": 60
}
]
}