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{
"id": "mp-757222",
"created_at": "2022-09-04T14:40:09.281496Z",
"structure_string": "Li14 Fe4 P14 O48\n1.0\n5.087121 0.000000 0.000000\n0.000000 12.111126 0.000000\n0.000000 1.643834 14.972953\nLi Fe P O\n14 4 14 48\ndirect\n0.255429 0.483419 0.052953 Li\n0.202134 0.114844 0.136984 Li\n0.744571 0.983419 0.052953 Li\n0.797866 0.614844 0.136984 Li\n0.831081 0.430754 0.406925 Li\n0.168919 0.930754 0.406925 Li\n0.300137 0.250000 0.500000 Li\n0.699863 0.750000 0.500000 Li\n0.831081 0.069246 0.593075 Li\n0.168919 0.569246 0.593075 Li\n0.202134 0.385156 0.863016 Li\n0.255429 0.016581 0.947047 Li\n0.797866 0.885156 0.863016 Li\n0.744571 0.516581 0.947047 Li\n0.368726 0.296048 0.282194 Fe\n0.631274 0.796048 0.282194 Fe\n0.368726 0.203952 0.717806 Fe\n0.631274 0.703952 0.717806 Fe\n0.548464 0.250000 0.000000 P\n0.451536 0.750000 0.000000 P\n0.868629 0.340890 0.139973 P\n0.131371 0.840890 0.139973 P\n0.617642 0.046835 0.273752 P\n0.382358 0.546835 0.273752 P\n0.866298 0.191061 0.393916 P\n0.133702 0.691061 0.393916 P\n0.866298 0.308939 0.606084 P\n0.133702 0.808939 0.606084 P\n0.617642 0.453165 0.726248 P\n0.382358 0.953165 0.726248 P\n0.868629 0.159110 0.860027 P\n0.131371 0.659110 0.860027 P\n0.400312 0.141515 0.015431 O\n0.599688 0.641515 0.015431 O\n0.750032 0.246227 0.082039 O\n0.874064 0.450785 0.080313 O\n0.249968 0.746227 0.082039 O\n0.125936 0.950785 0.080313 O\n0.136558 0.289936 0.167990 O\n0.724360 0.009252 0.188997 O\n0.685306 0.342952 0.219370 O\n0.863442 0.789936 0.167990 O\n0.275640 0.509252 0.188997 O\n0.398201 0.134742 0.256595 O\n0.314694 0.842952 0.219370 O\n0.601799 0.634742 0.256595 O\n0.866553 0.106217 0.318232 O\n0.133447 0.606217 0.318232 O\n0.051960 0.288297 0.358907 O\n0.466505 0.450650 0.343968 O\n0.583207 0.234800 0.401249 O\n0.948040 0.788297 0.358907 O\n0.533495 0.950650 0.343968 O\n0.416793 0.734800 0.401249 O\n0.978992 0.128242 0.477638 O\n0.021008 0.628242 0.477638 O\n0.978992 0.371758 0.522362 O\n0.021008 0.871758 0.522362 O\n0.583207 0.265200 0.598751 O\n0.466505 0.049350 0.656032 O\n0.051960 0.211703 0.641093 O\n0.416793 0.765200 0.598751 O\n0.533495 0.549350 0.656032 O\n0.948040 0.711703 0.641093 O\n0.866553 0.393783 0.681768 O\n0.133447 0.893783 0.681768 O\n0.398201 0.365258 0.743405 O\n0.685306 0.157048 0.780630 O\n0.601799 0.865258 0.743405 O\n0.724360 0.490748 0.811003 O\n0.136558 0.210064 0.832010 O\n0.314694 0.657048 0.780630 O\n0.275640 0.990748 0.811003 O\n0.863442 0.710064 0.832010 O\n0.874064 0.049215 0.919687 O\n0.750032 0.253773 0.917961 O\n0.125936 0.549215 0.919687 O\n0.249968 0.753773 0.917961 O\n0.400312 0.358485 0.984569 O\n0.599688 0.858485 0.984569 O\n",
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],
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"volume": 922.4950648057873,
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"formula_full": "Li14 Fe4 P14 O48",
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"updated_at": "2021-11-28T01:34:49.987000Z",
"spacegroup": 13
},
{
"id": "mp-1042576",
"created_at": "2022-09-04T14:40:09.286664Z",
"structure_string": "Zn8 Co8 Sb16 O56\n1.0\n14.708153 0.000000 0.000000\n0.000000 6.601661 0.000000\n0.000000 3.469318 12.645688\nZn Co Sb O\n8 8 16 56\ndirect\n0.525225 0.940887 0.779868 Zn\n0.893571 0.686117 0.897061 Zn\n0.393571 0.313883 0.602939 Zn\n0.106429 0.313883 0.102939 Zn\n0.606429 0.686117 0.397061 Zn\n0.974775 0.940887 0.279868 Zn\n0.474775 0.059113 0.220132 Zn\n0.025225 0.059113 0.720132 Zn\n0.654608 0.327192 0.101110 Co\n0.154608 0.672808 0.398890 Co\n0.345392 0.672808 0.898890 Co\n0.845392 0.327192 0.601110 Co\n0.770527 0.981198 0.248303 Co\n0.270527 0.018802 0.251697 Co\n0.229473 0.018802 0.751697 Co\n0.729473 0.981198 0.748303 Co\n0.895851 0.077899 0.011199 Sb\n0.026503 0.606929 0.669091 Sb\n0.473497 0.606929 0.169091 Sb\n0.973497 0.393071 0.330909 Sb\n0.736719 0.427529 0.822986 Sb\n0.236719 0.572471 0.677014 Sb\n0.263281 0.572471 0.177014 Sb\n0.763281 0.427529 0.322986 Sb\n0.526503 0.393071 0.830909 Sb\n0.168206 0.140742 0.485962 Sb\n0.668206 0.859258 0.014038 Sb\n0.831794 0.859258 0.514038 Sb\n0.395851 0.922101 0.488801 Sb\n0.604149 0.077899 0.511199 Sb\n0.104149 0.922101 0.988801 Sb\n0.331794 0.140742 0.985962 Sb\n0.028016 0.173836 0.012120 O\n0.528016 0.826164 0.487880 O\n0.971984 0.826164 0.987880 O\n0.471984 0.173836 0.512120 O\n0.802338 0.934063 0.951488 O\n0.302338 0.065937 0.548512 O\n0.197662 0.065937 0.048512 O\n0.697662 0.934063 0.451488 O\n0.880584 0.002720 0.160359 O\n0.380584 0.997280 0.339641 O\n0.119416 0.997280 0.839641 O\n0.619416 0.002720 0.660359 O\n0.283019 0.412964 0.927795 O\n0.783019 0.587036 0.572205 O\n0.716981 0.587036 0.072205 O\n0.216981 0.412964 0.427795 O\n0.366060 0.020619 0.133964 O\n0.866060 0.979381 0.366036 O\n0.633940 0.979381 0.866036 O\n0.133940 0.020619 0.633964 O\n0.314344 0.962750 0.892494 O\n0.469942 0.662756 0.825344 O\n0.814344 0.037250 0.607506 O\n0.185656 0.962750 0.392494 O\n0.475993 0.234744 0.735836 O\n0.975993 0.765256 0.764164 O\n0.524007 0.765256 0.264164 O\n0.024007 0.234744 0.235836 O\n0.462870 0.224451 0.955668 O\n0.962870 0.775549 0.544332 O\n0.537130 0.775549 0.044332 O\n0.037130 0.224451 0.455668 O\n0.872528 0.501544 0.229833 O\n0.372528 0.498456 0.270167 O\n0.127472 0.498456 0.770167 O\n0.627472 0.501544 0.729833 O\n0.707085 0.241634 0.252251 O\n0.207085 0.758366 0.247749 O\n0.292915 0.758366 0.747749 O\n0.792915 0.241634 0.752251 O\n0.650397 0.364303 0.437801 O\n0.150397 0.635697 0.062199 O\n0.349603 0.635697 0.562199 O\n0.849603 0.364303 0.937801 O\n0.712870 0.701667 0.301028 O\n0.212870 0.298333 0.198972 O\n0.287130 0.298333 0.698972 O\n0.787130 0.701667 0.801028 O\n0.862510 0.366008 0.432091 O\n0.362510 0.633992 0.067909 O\n0.137490 0.633992 0.567909 O\n0.637490 0.366008 0.932091 O\n0.030058 0.662756 0.325344 O\n0.530058 0.337244 0.174656 O\n0.969942 0.337244 0.674656 O\n0.685656 0.037250 0.107506 O\n",
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"elements": [
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],
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"density": 5.191561449270546,
"density_atomic": 0.0716685885472247,
"volume": 1227.8740489219208,
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"formula_full": "Zn8 Co8 Sb16 O56",
"formula_reduced": "ZnCoSb2O7",
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"energy": -552.26531232,
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"updated_at": "2021-11-28T01:34:49.652000Z",
"spacegroup": 14
},
{
"id": "mp-1229062",
"created_at": "2022-09-04T14:40:09.288576Z",
"structure_string": "Al1 V12 Si3\n1.0\n4.723518 0.000000 0.000000\n0.000000 4.730172 0.000000\n0.000000 0.000000 9.469075\nAl V Si\n1 12 3\ndirect\n0.500000 0.500000 0.000000 Al\n0.000000 0.500000 0.128662 V\n0.000000 0.500000 0.626421 V\n0.500000 0.245741 0.745081 V\n0.500000 0.245741 0.254919 V\n0.759669 0.000000 0.000000 V\n0.751493 0.000000 0.500000 V\n0.000000 0.500000 0.871338 V\n0.000000 0.500000 0.373579 V\n0.500000 0.754259 0.745081 V\n0.500000 0.754259 0.254919 V\n0.240331 0.000000 0.000000 V\n0.248507 0.000000 0.500000 V\n0.500000 0.500000 0.500000 Si\n0.000000 0.000000 0.749083 Si\n0.000000 0.000000 0.250917 Si\n",
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"elements": [
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"V",
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],
"chemical_system": "Al-Si-V",
"density": 5.6709856337215765,
"density_atomic": 0.07562578899108474,
"volume": 211.56804065721792,
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"formula_full": "Al1 V12 Si3",
"formula_reduced": "Al(V4Si)3",
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},
{
"id": "mp-1096472",
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"structure_string": "Mg1 Ga1 Cu2\n1.0\n-4.960255 5.161791 7.298522\n4.960255 -5.161791 7.298522\n4.960255 5.161791 -7.298522\nMg Ga Cu\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Mg\n0.000000 0.500000 0.500000 Ga\n0.000000 0.261241 0.261241 Cu\n0.000000 0.738759 0.738759 Cu\n",
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"formula_full": "Mg1 Ga1 Cu2",
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{
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"structure_string": "Cr2 P10 O30\n1.0\n9.728387 0.000000 0.000000\n0.000000 5.215124 0.000000\n0.000000 4.465194 12.332153\nCr P O\n2 10 30\ndirect\n0.997256 0.009466 0.995809 Cr\n0.002744 0.009466 0.495809 Cr\n0.529896 0.472393 0.142673 P\n0.822912 0.430246 0.080444 P\n0.532291 0.522051 0.360296 P\n0.983236 0.010604 0.246132 P\n0.016764 0.010604 0.746132 P\n0.173863 0.587562 0.913585 P\n0.177088 0.430246 0.580444 P\n0.826137 0.587562 0.413585 P\n0.467709 0.522051 0.860296 P\n0.470104 0.472393 0.642673 P\n0.155052 0.730789 0.554894 O\n0.486292 0.247359 0.436051 O\n0.939250 0.045777 0.839854 O\n0.479136 0.745757 0.069090 O\n0.877234 0.757385 0.292639 O\n0.663502 0.641672 0.401062 O\n0.589443 0.278530 0.660873 O\n0.661688 0.362701 0.098605 O\n0.868578 0.301216 0.999622 O\n0.873820 0.714961 0.494424 O\n0.338312 0.362701 0.598605 O\n0.942588 0.970262 0.652028 O\n0.404238 0.496200 0.751298 O\n0.410557 0.278530 0.160873 O\n0.131422 0.301216 0.499622 O\n0.844948 0.730789 0.054894 O\n0.852420 0.289374 0.436266 O\n0.336498 0.641672 0.901062 O\n0.589244 0.710297 0.843362 O\n0.147580 0.289374 0.936266 O\n0.126180 0.714961 0.994424 O\n0.057412 0.970262 0.152028 O\n0.410756 0.710297 0.343362 O\n0.513708 0.247359 0.936051 O\n0.122766 0.757385 0.792639 O\n0.060750 0.045777 0.339854 O\n0.520864 0.745757 0.569090 O\n0.595762 0.496200 0.251298 O\n0.118327 0.270823 0.700236 O\n0.881673 0.270823 0.200236 O\n",
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{
"id": "mp-1228316",
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"structure_string": "Ba8 Si44 Au2\n1.0\n7.372330 -7.373979 0.000000\n7.372330 7.373979 0.000000\n0.000000 0.000000 10.504564\nBa Si Au\n8 44 2\ndirect\n0.502514 0.998501 0.250000 Ba\n0.998501 0.502514 0.750000 Ba\n0.741766 0.990140 0.750000 Ba\n0.990140 0.741766 0.250000 Ba\n0.510822 0.510822 0.500000 Ba\n0.255633 0.991761 0.750000 Ba\n0.991761 0.255633 0.250000 Ba\n0.510822 0.510822 0.000000 Ba\n0.684924 0.818116 0.435862 Si\n0.313283 0.185331 0.066114 Si\n0.313283 0.185331 0.433886 Si\n0.684924 0.818116 0.064138 Si\n0.683100 0.184989 0.063652 Si\n0.313203 0.817280 0.435694 Si\n0.313203 0.817280 0.064306 Si\n0.683100 0.184989 0.436348 Si\n0.818116 0.684924 0.935862 Si\n0.185331 0.313283 0.566114 Si\n0.185331 0.313283 0.933886 Si\n0.818116 0.684924 0.564138 Si\n0.184989 0.683100 0.563652 Si\n0.817280 0.313203 0.935694 Si\n0.817280 0.313203 0.564306 Si\n0.184989 0.683100 0.936348 Si\n0.498322 0.882865 0.554549 Si\n0.807383 0.001936 0.372360 Si\n0.619536 0.699128 0.250000 Si\n0.496782 0.119914 0.944319 Si\n0.190171 0.000994 0.132047 Si\n0.380084 0.305968 0.250000 Si\n0.496782 0.119914 0.555681 Si\n0.190171 0.000994 0.367953 Si\n0.498322 0.882865 0.945451 Si\n0.807383 0.001936 0.127640 Si\n0.617036 0.303158 0.250000 Si\n0.379316 0.697535 0.250000 Si\n0.882865 0.498322 0.054549 Si\n0.001936 0.807383 0.872360 Si\n0.699128 0.619536 0.750000 Si\n0.119914 0.496782 0.444319 Si\n0.000994 0.190171 0.632047 Si\n0.305968 0.380084 0.750000 Si\n0.119914 0.496782 0.055681 Si\n0.000994 0.190171 0.867953 Si\n0.882865 0.498322 0.445451 Si\n0.001936 0.807383 0.627640 Si\n0.303158 0.617036 0.750000 Si\n0.697535 0.379316 0.750000 Si\n0.998305 0.998305 0.500000 Si\n0.250353 0.502462 0.250000 Si\n0.502462 0.250353 0.750000 Si\n0.998305 0.998305 0.000000 Si\n0.749178 0.500494 0.250000 Au\n0.500494 0.749178 0.750000 Au\n",
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"elements": [
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],
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"formula_full": "Ba8 Si44 Au2",
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"spacegroup": 40
},
{
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