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{
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{
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{
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"structure_string": "Nd3 Br1\n1.0\n4.977028 0.000000 0.000000\n0.000000 4.977028 0.000000\n0.000000 0.000000 4.977028\nNd Br\n3 1\ndirect\n0.000000 0.500000 0.500000 Nd\n0.500000 0.000000 0.500000 Nd\n0.500000 0.500000 0.000000 Nd\n0.000000 0.000000 0.000000 Br\n",
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{
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"structure_string": "Bi6 W4 O21\n1.0\n5.057805 0.000000 0.000000\n0.433784 5.082249 0.000000\n1.212845 0.726084 18.565893\nBi W O\n6 4 21\ndirect\n0.541635 0.454339 0.921262 Bi\n0.451712 0.499183 0.691771 Bi\n0.955996 0.005911 0.406043 Bi\n0.923798 0.991877 0.598579 Bi\n0.696680 0.562667 0.100626 Bi\n0.554814 0.536981 0.323161 Bi\n0.952043 0.964831 0.786826 W\n0.077569 0.035048 0.024561 W\n0.450266 0.507459 0.506206 W\n0.123967 0.083452 0.201562 W\n0.722744 0.121740 0.859222 O\n0.381149 0.813326 0.029116 O\n0.195710 0.824562 0.517230 O\n0.660515 0.648434 0.583807 O\n0.167101 0.812945 0.687122 O\n0.117562 0.855357 0.281534 O\n0.176711 0.743831 0.836932 O\n0.267542 0.444182 0.424039 O\n0.879067 0.765045 0.000848 O\n0.702266 0.672319 0.426017 O\n0.192194 0.232924 0.942893 O\n0.271504 0.330603 0.582918 O\n0.696582 0.266422 0.018318 O\n0.681832 0.820924 0.741778 O\n0.099174 0.305102 0.096330 O\n0.072795 0.270515 0.745902 O\n0.946680 0.382169 0.236236 O\n0.627740 0.134092 0.342880 O\n0.713577 0.203220 0.497653 O\n0.991986 0.861377 0.132888 O\n0.475209 0.117283 0.187619 O\n",
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{
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{
"id": "mp-1017385",
"created_at": "2022-09-04T14:39:23.045898Z",
"structure_string": "Mg12 Cd2 Si2\n1.0\n4.910515 0.000000 0.000000\n0.000000 6.469040 0.000000\n0.000000 0.000000 10.618728\nMg Cd Si\n12 2 2\ndirect\n0.500000 0.250122 0.084289 Mg\n0.500000 0.749878 0.084289 Mg\n0.000000 0.246421 0.914303 Mg\n0.000000 0.753579 0.914303 Mg\n0.000000 0.500000 0.169145 Mg\n0.000000 0.500000 0.666817 Mg\n0.500000 0.750122 0.584289 Mg\n0.500000 0.249878 0.584289 Mg\n0.000000 0.746421 0.414303 Mg\n0.000000 0.253579 0.414303 Mg\n0.000000 0.000000 0.669145 Mg\n0.000000 0.000000 0.166817 Mg\n0.500000 0.500000 0.833905 Cd\n0.500000 0.000000 0.333905 Cd\n0.500000 0.500000 0.332954 Si\n0.500000 0.000000 0.832954 Si\n",
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{
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"structure_string": "Pr4 Y4 Si8 O28\n1.0\n5.586857 0.000000 -0.161610\n0.000000 9.507312 0.000000\n-0.145805 0.000000 11.726929\nPr Y Si O\n4 4 8 28\ndirect\n0.251330 0.307516 0.683421 Pr\n0.248670 0.807516 0.816579 Pr\n0.748670 0.692484 0.316579 Pr\n0.751330 0.192484 0.183421 Pr\n0.717842 0.125423 0.862245 Y\n0.782158 0.625423 0.637755 Y\n0.282158 0.874577 0.137755 Y\n0.217842 0.374577 0.362245 Y\n0.452795 0.014999 0.399073 Si\n0.047205 0.514999 0.100927 Si\n0.547205 0.985001 0.600927 Si\n0.952795 0.485001 0.899073 Si\n0.285520 0.653584 0.543461 Si\n0.214480 0.153584 0.956539 Si\n0.714480 0.346416 0.456539 Si\n0.785520 0.846416 0.043461 Si\n0.408069 0.150191 0.314006 O\n0.091931 0.650191 0.185994 O\n0.591931 0.849809 0.685994 O\n0.908069 0.349809 0.814006 O\n0.444929 0.878910 0.312818 O\n0.055071 0.378910 0.187182 O\n0.555071 0.121090 0.687182 O\n0.944929 0.621090 0.812818 O\n0.883509 0.960019 0.148484 O\n0.616491 0.460019 0.351516 O\n0.116491 0.039981 0.851516 O\n0.383509 0.539981 0.648484 O\n0.113652 0.756596 0.618773 O\n0.386348 0.256596 0.881227 O\n0.886348 0.243404 0.381227 O\n0.613652 0.743404 0.118773 O\n0.791258 0.498739 0.016847 O\n0.708742 0.998739 0.483153 O\n0.208742 0.501261 0.983153 O\n0.291258 0.001261 0.516847 O\n0.041854 0.801183 0.991855 O\n0.458147 0.301183 0.508145 O\n0.958147 0.198817 0.008145 O\n0.541853 0.698817 0.491855 O\n0.609562 0.904916 0.936696 O\n0.890438 0.404916 0.563304 O\n0.390438 0.095084 0.063304 O\n0.109562 0.595084 0.436696 O\n",
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{
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"structure_string": "Mg2 Bi4\n1.0\n1.789610 -8.406403 0.000000\n1.789610 8.406403 0.000000\n0.000000 0.000000 5.890664\nMg Bi\n2 4\ndirect\n0.885798 0.114202 0.250000 Mg\n0.114202 0.885798 0.750000 Mg\n0.545027 0.454973 0.250000 Bi\n0.232346 0.767654 0.250000 Bi\n0.767654 0.232346 0.750000 Bi\n0.454973 0.545027 0.750000 Bi\n",
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{
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"id": "mp-606912",
"created_at": "2022-09-04T14:39:22.724727Z",
"structure_string": "S16 N20 Cl4\n1.0\n5.064489 0.000000 0.000000\n0.000000 8.072230 0.000000\n0.000000 0.000000 18.218418\nS N Cl\n16 20 4\ndirect\n0.467269 0.250000 0.949058 S\n0.590169 0.750000 0.203182 S\n0.032731 0.250000 0.449058 S\n0.170532 0.504977 0.881417 S\n0.329468 0.995023 0.381417 S\n0.670532 0.004977 0.618583 S\n0.670532 0.495023 0.618583 S\n0.409831 0.250000 0.796818 S\n0.829468 0.004977 0.118583 S\n0.829468 0.495023 0.118583 S\n0.532731 0.750000 0.050942 S\n0.170532 0.995023 0.881417 S\n0.967269 0.750000 0.550942 S\n0.329468 0.504977 0.381417 S\n0.909831 0.750000 0.703182 S\n0.090169 0.250000 0.296818 S\n0.753721 0.588657 0.546685 N\n0.204774 0.086483 0.805846 N\n0.253721 0.411343 0.953315 N\n0.795226 0.913517 0.194154 N\n0.246279 0.088657 0.453315 N\n0.606738 0.250000 0.868457 N\n0.795226 0.586483 0.194154 N\n0.253721 0.088657 0.953315 N\n0.893262 0.250000 0.368457 N\n0.746279 0.588657 0.046685 N\n0.246279 0.411343 0.453315 N\n0.393262 0.750000 0.131543 N\n0.295226 0.413517 0.305846 N\n0.704774 0.913517 0.694154 N\n0.704774 0.586483 0.694154 N\n0.746279 0.911343 0.046685 N\n0.295226 0.086483 0.305846 N\n0.204774 0.413517 0.805846 N\n0.753721 0.911343 0.546685 N\n0.106738 0.750000 0.631543 N\n0.937442 0.750000 0.369706 Cl\n0.437442 0.250000 0.130294 Cl\n0.562558 0.750000 0.869706 Cl\n0.062558 0.250000 0.630294 Cl\n",
"nsites": 40,
"nelements": 3,
"elements": [
"S",
"N",
"Cl"
],
"chemical_system": "Cl-N-S",
"density": 2.0845599206042698,
"density_atomic": 0.05370567374857619,
"volume": 744.8002642562594,
"volume_molar": 11.213230073590976,
"formula_full": "S16 N20 Cl4",
"formula_reduced": "S4N5Cl",
"formula_anonymous": "AB4C5",
"energy": -226.59970412,
"energy_per_atom": -5.664992603,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -216.92370412,
"band_gap": 1.8471,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.2217195,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:42.166000Z",
"spacegroup": 62
}
]
}