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{
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{
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{
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"structure_string": "Ca2 P2 N2 O22\n1.0\n11.594546 0.000000 0.000000\n0.000000 6.109526 0.000000\n0.000000 3.037165 7.568764\nCa P N O\n2 2 2 22\ndirect\n0.375445 0.771299 0.945111 Ca\n0.875445 0.228701 0.054889 Ca\n0.644442 0.512949 0.170077 P\n0.144442 0.487051 0.829923 P\n0.875854 0.903296 0.647137 N\n0.375854 0.096704 0.352863 N\n0.523402 0.578066 0.093481 O\n0.023402 0.421934 0.906519 O\n0.657887 0.402078 0.365929 O\n0.157887 0.597922 0.634071 O\n0.721998 0.423267 0.057930 O\n0.221998 0.576733 0.942070 O\n0.694092 0.810598 0.125359 O\n0.194092 0.189402 0.874641 O\n0.805138 0.852208 0.074386 O\n0.305138 0.147792 0.925614 O\n0.719036 0.436106 0.687094 O\n0.219036 0.563894 0.312906 O\n0.468197 0.003288 0.354759 O\n0.968197 0.996712 0.645241 O\n0.971701 0.644569 0.342758 O\n0.471701 0.355431 0.657242 O\n0.800541 0.296789 0.735912 O\n0.300541 0.703211 0.264088 O\n0.807809 0.909340 0.532830 O\n0.307809 0.090660 0.467170 O\n0.470058 0.517149 0.712326 O\n0.970058 0.482851 0.287674 O\n",
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{
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"structure_string": "Li7 Mn2 Co3 O12\n1.0\n5.190242 0.000000 0.000000\n-0.001153 5.736970 0.000000\n-2.357049 -1.433886 7.195697\nLi Mn Co O\n7 2 3 12\ndirect\n0.494267 0.248692 0.001288 Li\n0.154749 0.413030 0.654339 Li\n0.841983 0.586415 0.343810 Li\n0.500449 0.753413 0.006427 Li\n0.171901 0.913617 0.653640 Li\n0.841582 0.085472 0.343985 Li\n0.332439 0.834138 0.334126 Li\n0.998164 0.000827 0.003367 Mn\n0.002668 0.501256 0.004252 Mn\n0.659936 0.161380 0.655461 Co\n0.330898 0.333511 0.334483 Co\n0.657497 0.665529 0.655092 Co\n0.903656 0.286733 0.143505 O\n0.622485 0.459747 0.828888 O\n0.277432 0.608070 0.499248 O\n0.913216 0.786019 0.148684 O\n0.612762 0.957731 0.836478 O\n0.279628 0.141000 0.501082 O\n0.070409 0.212876 0.849327 O\n0.751716 0.375203 0.500494 O\n0.369362 0.528019 0.162776 O\n0.082799 0.714488 0.856647 O\n0.762570 0.879007 0.519035 O\n0.367432 0.053826 0.163565 O\n",
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{
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{
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"id": "mp-541789",
"created_at": "2022-09-04T14:39:23.295366Z",
"structure_string": "Cs4 Gd4 C8 O24\n1.0\n8.579964 0.000000 0.000000\n-3.809723 8.033557 0.000000\n-1.020511 -1.976440 8.609548\nCs Gd C O\n4 4 8 24\ndirect\n0.244855 0.030789 0.036988 Cs\n0.755145 0.969211 0.963012 Cs\n0.241433 0.189640 0.526918 Cs\n0.758567 0.810360 0.473082 Cs\n0.261051 0.522146 0.048815 Gd\n0.738949 0.477854 0.951185 Gd\n0.241166 0.713845 0.543151 Gd\n0.758834 0.286155 0.456849 Gd\n0.585390 0.399622 0.233264 C\n0.414610 0.600378 0.766736 C\n0.004749 0.722848 0.212841 C\n0.995251 0.277152 0.787159 C\n0.543507 0.141340 0.739891 C\n0.456493 0.858660 0.260109 C\n0.028539 0.297930 0.289372 C\n0.971461 0.702070 0.710628 C\n0.505015 0.442556 0.127638 O\n0.494985 0.557444 0.872362 O\n0.724441 0.382098 0.205732 O\n0.275559 0.617902 0.794268 O\n0.462807 0.627268 0.637334 O\n0.537193 0.372732 0.362666 O\n0.046990 0.626083 0.117133 O\n0.953010 0.373917 0.882867 O\n0.133861 0.261595 0.839499 O\n0.866139 0.738405 0.160501 O\n0.094617 0.799381 0.352182 O\n0.905383 0.200619 0.647818 O\n0.609158 0.273254 0.675029 O\n0.390842 0.726746 0.324971 O\n0.557956 0.177006 0.889428 O\n0.442044 0.822994 0.110572 O\n0.531358 0.012746 0.340194 O\n0.468642 0.987254 0.659806 O\n0.065291 0.429243 0.401925 O\n0.934709 0.570757 0.598075 O\n0.103853 0.844070 0.705878 O\n0.896147 0.155930 0.294122 O\n0.119358 0.308089 0.183161 O\n0.880642 0.691911 0.816839 O\n",
"nsites": 40,
"nelements": 4,
"elements": [
"Cs",
"Gd",
"C",
"O"
],
"chemical_system": "C-Cs-Gd-O",
"density": 4.590951744511555,
"density_atomic": 0.0674040969500149,
"volume": 593.4357377365792,
"volume_molar": 8.93438386166031,
"formula_full": "Cs4 Gd4 C8 O24",
"formula_reduced": "CsGd(CO3)2",
"formula_anonymous": "ABC2D6",
"energy": -353.96706808,
"energy_per_atom": -8.849176702,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -337.47906807999993,
"band_gap": 2.7429,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 27.9997438,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:35.152000Z",
"spacegroup": 2
}
]
}