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{
"id": "mp-850003",
"created_at": "2022-09-04T14:39:31.963134Z",
"structure_string": "Na8 Ca8 Fe24 P32 O128\n1.0\n8.816803 0.000000 0.000000\n0.000000 9.534949 0.000000\n0.000000 0.000000 29.606667\nNa Ca Fe P O\n8 8 24 32 128\ndirect\n0.086295 0.093633 0.056224 Na\n0.086295 0.593633 0.443776 Na\n0.413705 0.093633 0.556224 Na\n0.413705 0.593633 0.943776 Na\n0.586295 0.406367 0.056224 Na\n0.586295 0.906367 0.443776 Na\n0.913705 0.406367 0.556224 Na\n0.913705 0.906367 0.943776 Na\n0.162528 0.029169 0.190783 Ca\n0.162528 0.529169 0.309217 Ca\n0.337472 0.029169 0.690783 Ca\n0.337472 0.529169 0.809217 Ca\n0.662528 0.470831 0.190783 Ca\n0.662528 0.970831 0.309217 Ca\n0.837472 0.470831 0.690783 Ca\n0.837472 0.970831 0.809217 Ca\n0.049575 0.698676 0.041993 Fe\n0.049575 0.198676 0.458007 Fe\n0.106222 0.650397 0.196388 Fe\n0.106222 0.150397 0.303612 Fe\n0.222422 0.318896 0.625071 Fe\n0.222422 0.818896 0.874929 Fe\n0.277578 0.318896 0.125071 Fe\n0.277578 0.818896 0.374929 Fe\n0.393778 0.150397 0.803612 Fe\n0.393778 0.650397 0.696388 Fe\n0.450425 0.698676 0.541993 Fe\n0.450425 0.198676 0.958007 Fe\n0.549575 0.301324 0.458007 Fe\n0.549575 0.801324 0.041993 Fe\n0.606222 0.349603 0.303612 Fe\n0.606222 0.849603 0.196388 Fe\n0.722422 0.181104 0.625071 Fe\n0.722422 0.681104 0.874929 Fe\n0.777578 0.181104 0.125071 Fe\n0.777578 0.681104 0.374929 Fe\n0.893778 0.849603 0.696388 Fe\n0.893778 0.349603 0.803612 Fe\n0.950425 0.301324 0.958007 Fe\n0.950425 0.801324 0.541993 Fe\n0.056087 0.044329 0.620338 P\n0.056087 0.544329 0.879662 P\n0.093683 0.617016 0.632577 P\n0.093683 0.117016 0.867423 P\n0.189363 0.359437 0.733482 P\n0.189363 0.859437 0.766518 P\n0.230873 0.404151 0.016358 P\n0.230873 0.904151 0.483642 P\n0.269127 0.404151 0.516358 P\n0.269127 0.904151 0.983642 P\n0.310637 0.359437 0.233482 P\n0.310637 0.859437 0.266518 P\n0.406317 0.117016 0.367423 P\n0.406317 0.617016 0.132577 P\n0.443913 0.044329 0.120338 P\n0.443913 0.544329 0.379662 P\n0.556087 0.455671 0.620338 P\n0.556087 0.955671 0.879662 P\n0.593683 0.382984 0.867423 P\n0.593683 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0.016200 O\n0.199867 0.063586 0.483800 O\n0.219163 0.111242 0.616295 O\n0.219163 0.611242 0.883705 O\n0.226026 0.265994 0.691893 O\n0.226026 0.765994 0.808107 O\n0.233925 0.301410 0.276431 O\n0.233925 0.801410 0.223569 O\n0.234297 0.137019 0.360248 O\n0.234297 0.637019 0.139752 O\n0.244560 0.009466 0.272043 O\n0.244560 0.509466 0.227957 O\n0.255440 0.009466 0.772043 O\n0.255440 0.509466 0.727957 O\n0.265703 0.137019 0.860248 O\n0.265703 0.637019 0.639752 O\n0.266075 0.301410 0.776431 O\n0.266075 0.801410 0.723569 O\n0.273974 0.265994 0.191894 O\n0.273974 0.765994 0.308107 O\n0.280837 0.111242 0.116295 O\n0.280837 0.611242 0.383705 O\n0.300133 0.563586 0.516200 O\n0.300133 0.063586 0.983800 O\n0.308589 0.357930 0.060967 O\n0.308589 0.857930 0.439033 O\n0.345119 0.873616 0.522440 O\n0.345119 0.373616 0.977560 O\n0.413610 0.312699 0.509609 O\n0.413610 0.812699 0.990391 O\n0.441661 0.331375 0.621126 O\n0.441661 0.831375 0.878874 O\n0.442721 0.454090 0.137017 O\n0.442721 0.954090 0.362983 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O\n0.955341 0.333930 0.414342 O\n0.955341 0.833930 0.085658 O\n0.969086 0.050105 0.420150 O\n0.969086 0.550105 0.079850 O\n0.984553 0.132672 0.241502 O\n0.984553 0.632672 0.258498 O\n0.994840 0.177791 0.828959 O\n0.994840 0.677791 0.671041 O\n",
"nsites": 200,
"nelements": 5,
"elements": [
"Na",
"Ca",
"Fe",
"P",
"O"
],
"chemical_system": "Ca-Fe-Na-O-P",
"density": 3.2583470537548203,
"density_atomic": 0.08035464098246516,
"volume": 2488.9663814644337,
"volume_molar": 7.494452948043338,
"formula_full": "Na8 Ca8 Fe24 P32 O128",
"formula_reduced": "NaCaFe3(PO4)4",
"formula_anonymous": "ABC3D4E16",
"energy": -1546.19974654,
"energy_per_atom": -7.7309987327,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1404.11974654,
"band_gap": 2.2236,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 119.9946418,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:34.798000Z",
"spacegroup": 61
},
{
"id": "mp-1204253",
"created_at": "2022-09-04T14:40:11.395868Z",
"structure_string": "Cu64 Se48 O160\n1.0\n0.000000 -13.682806 0.000000\n-16.213840 0.000000 0.193928\n0.061104 0.000000 -18.018627\nCu Se O\n64 48 160\ndirect\n0.706234 0.253699 0.875100 Cu\n0.206234 0.246301 0.124900 Cu\n0.293766 0.746301 0.124900 Cu\n0.793766 0.753699 0.875100 Cu\n0.915727 0.256600 0.871345 Cu\n0.415727 0.243400 0.128655 Cu\n0.084273 0.743400 0.128655 Cu\n0.584273 0.756600 0.871345 Cu\n0.142086 0.253644 0.885520 Cu\n0.642086 0.246356 0.114480 Cu\n0.857914 0.746356 0.114480 Cu\n0.357914 0.753644 0.885520 Cu\n0.479705 0.259223 0.865551 Cu\n0.979705 0.240777 0.134449 Cu\n0.520295 0.740777 0.134449 Cu\n0.020295 0.759223 0.865551 Cu\n0.660410 0.259810 0.624913 Cu\n0.160410 0.240190 0.375087 Cu\n0.339590 0.740190 0.375087 Cu\n0.839590 0.759810 0.624913 Cu\n0.000411 0.262296 0.612302 Cu\n0.500411 0.237704 0.387698 Cu\n0.999589 0.737704 0.387698 Cu\n0.499589 0.762296 0.612302 Cu\n0.230535 0.251595 0.628471 Cu\n0.730535 0.248405 0.371529 Cu\n0.769465 0.748405 0.371529 Cu\n0.269465 0.751595 0.628471 Cu\n0.437373 0.255315 0.621689 Cu\n0.937373 0.244685 0.378311 Cu\n0.562627 0.744685 0.378311 Cu\n0.062627 0.755315 0.621689 Cu\n0.821288 0.433721 0.886761 Cu\n0.321288 0.066279 0.113239 Cu\n0.178712 0.566279 0.113239 Cu\n0.678712 0.933721 0.886761 Cu\n0.341840 0.345935 0.771904 Cu\n0.841840 0.154065 0.228096 Cu\n0.658160 0.654065 0.228096 Cu\n0.158160 0.845935 0.771904 Cu\n0.329673 0.429999 0.616185 Cu\n0.829673 0.070001 0.383815 Cu\n0.670327 0.570001 0.383815 Cu\n0.170327 0.929999 0.616185 Cu\n0.855240 0.348073 0.515041 Cu\n0.355240 0.151927 0.484959 Cu\n0.144760 0.651927 0.484959 Cu\n0.644760 0.848073 0.515041 Cu\n0.829390 0.426861 0.361995 Cu\n0.329390 0.073139 0.638005 Cu\n0.170610 0.573139 0.638005 Cu\n0.670610 0.926861 0.361995 Cu\n0.299620 0.322465 0.277065 Cu\n0.799620 0.177535 0.722935 Cu\n0.700380 0.677535 0.722935 Cu\n0.200380 0.822465 0.277065 Cu\n0.328792 0.424901 0.144994 Cu\n0.828792 0.075099 0.855006 Cu\n0.671208 0.575099 0.855006 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O\n0.046744 0.447098 0.588703 O\n0.552902 0.599647 0.588703 O\n0.283981 0.876124 0.352007 O\n0.123876 0.407856 0.352007 O\n0.592144 0.716019 0.352007 O\n0.212362 0.926305 0.584508 O\n0.073695 0.286057 0.584508 O\n0.713943 0.787638 0.584508 O\n0.625541 0.075783 0.582052 O\n0.924217 0.549758 0.582052 O\n0.450242 0.374459 0.582052 O\n0.736727 0.116029 0.336834 O\n0.883971 0.620698 0.336834 O\n0.379302 0.263273 0.336834 O\n0.787241 0.056611 0.572996 O\n0.943389 0.730630 0.572996 O\n0.269370 0.212759 0.572996 O\n0.704902 0.926272 0.342670 O\n0.073728 0.778630 0.342670 O\n0.221370 0.295098 0.342670 O\n0.605397 0.887375 0.581671 O\n0.112625 0.718021 0.581671 O\n0.281979 0.394603 0.581671 O\n0.548239 0.959013 0.353069 O\n0.040987 0.589225 0.353069 O\n0.410775 0.451761 0.353069 O\n0.342353 0.015440 0.962202 Mg\n0.984560 0.326912 0.962202 Mg\n0.673088 0.657647 0.962202 Mg\n0.661546 0.988224 0.961635 Mg\n0.011776 0.673322 0.961635 Mg\n0.326678 0.338454 0.961635 Mg\n0.000000 0.000000 0.002331 Sb\n0.666667 0.333333 0.913930 Sb\n0.333333 0.666667 0.011816 Sb\n0.000000 0.000000 0.494573 Sb\n0.666667 0.333333 0.423594 Sb\n0.333333 0.666667 0.504265 Sb\n0.328707 0.993884 0.465318 Sb\n0.006116 0.334823 0.465318 Sb\n0.665177 0.671293 0.465318 Sb\n0.668005 0.003288 0.460002 Sb\n0.996712 0.664717 0.460002 Sb\n0.335283 0.331995 0.460002 Sb\n",
"nsites": 270,
"nelements": 4,
"elements": [
"H",
"O",
"Mg",
"Sb"
],
"chemical_system": "H-Mg-O-Sb",
"density": 2.5476747738021355,
"density_atomic": 0.11903532044681565,
"volume": 2268.2343273115694,
"volume_molar": 5.059120887308956,
"formula_full": "Mg6 Sb12 H144 O108",
"formula_reduced": "MgSb2(H4O3)6",
"formula_anonymous": "AB2C18D24",
"energy": -1471.0680463699998,
"energy_per_atom": -5.44840017174074,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1396.87204637,
"band_gap": 3.2815,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:47.959000Z",
"spacegroup": 143
},
{
"id": "mp-1199451",
"created_at": "2022-09-04T14:40:52.028037Z",
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},
{
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0.286224 C\n0.192052 0.088163 0.619689 C\n0.514947 0.997746 0.882279 C\n0.792805 0.290228 0.928545 C\n0.753913 0.465801 0.577687 C\n0.281650 0.613579 0.266092 C\n0.329608 0.291338 0.786224 C\n0.707195 0.290228 0.428545 C\n0.454567 0.802701 0.514717 C\n0.746087 0.465801 0.077687 C\n0.514677 0.829069 0.925844 C\n0.610853 0.479303 0.193949 C\n0.718350 0.386421 0.733908 C\n0.635802 0.810501 0.294983 C\n0.268864 0.812047 0.151077 C\n0.731136 0.187953 0.848923 C\n0.599274 0.999454 0.742129 C\n0.400726 0.000546 0.257871 C\n0.445466 0.606541 0.903905 C\n0.389147 0.520697 0.806051 C\n0.598237 0.090868 0.411011 C\n0.864198 0.810501 0.794983 C\n0.829608 0.708662 0.713776 C\n0.775782 0.300168 0.639248 C\n0.807948 0.911837 0.380311 C\n0.218350 0.613579 0.766092 C\n0.985323 0.829069 0.425844 C\n0.292805 0.709772 0.571455 C\n0.774416 0.606512 0.336131 C\n0.900726 0.999454 0.242129 C\n0.231136 0.812047 0.651077 C\n0.741637 0.126326 0.506572 C\n0.110853 0.520697 0.306051 C\n0.253913 0.534199 0.922313 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"formula_full": "Mn16 Sn8 C80 Br8 O80",
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},
{
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0.264775 Cl\n0.036129 0.891850 0.039689 Cl\n0.963871 0.108150 0.960311 Cl\n0.081025 0.666312 0.459181 Cl\n0.918975 0.333688 0.540819 Cl\n0.171728 0.216987 0.845459 Cl\n0.828272 0.783013 0.154541 Cl\n0.069268 0.646757 0.055651 Cl\n0.930732 0.353243 0.944349 Cl\n0.289178 0.750186 0.142798 Cl\n0.710822 0.249814 0.857202 Cl\n0.167794 0.208586 0.650614 Cl\n0.832206 0.791414 0.349386 Cl\n",
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},
{
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},
{
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"updated_at": "2021-11-28T01:37:25.237000Z",
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F\n0.851793 0.885392 0.691890 F\n0.399902 0.132776 0.332575 F\n0.457597 0.182103 0.200637 F\n0.454856 0.844312 0.542326 F\n0.187416 0.923131 0.591863 F\n0.037930 0.825523 0.883106 F\n0.299525 0.844209 0.865786 F\n0.864989 0.076481 0.527633 F\n0.200208 0.276296 0.254181 F\n0.778644 0.237235 0.457172 F\n0.154738 0.933600 0.963199 F\n0.879472 0.838418 0.475938 F\n0.837179 0.558217 0.525401 F\n0.799792 0.723704 0.745819 F\n0.162821 0.441783 0.474599 F\n0.211991 0.148931 0.175276 F\n0.368889 0.996439 0.462789 F\n",
"nsites": 178,
"nelements": 3,
"elements": [
"C",
"O",
"F"
],
"chemical_system": "C-F-O",
"density": 2.016398049437362,
"density_atomic": 0.08911802801422855,
"volume": 1997.351197802319,
"volume_molar": 6.7574887979326785,
"formula_full": "C136 O2 F40",
"formula_reduced": "C68OF20",
"formula_anonymous": "AB20C68",
"energy": -1400.74516118,
"energy_per_atom": -7.869354838089888,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1380.89116118,
"band_gap": 1.4323,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0009687,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:34.583000Z",
"spacegroup": 2
}
]
}