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{
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{
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},
{
"id": "mp-567268",
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"structure_string": "Gd2 H16 C20 N2 O16 F24\n1.0\n9.007276 0.000000 0.000000\n-3.248562 9.892298 0.000000\n-1.943419 -4.021080 11.022448\nGd H C N O F\n2 16 20 2 16 24\ndirect\n0.266094 0.047208 0.488237 Gd\n0.733906 0.952792 0.511763 Gd\n0.718030 0.822020 0.924129 H\n0.447520 0.378192 0.327199 H\n0.418840 0.468855 0.147160 H\n0.251219 0.288150 0.279279 H\n0.281970 0.177980 0.075871 H\n0.748781 0.711850 0.720721 H\n0.581160 0.531145 0.852840 H\n0.504147 0.741244 0.853069 H\n0.365711 0.128974 0.197770 H\n0.208966 0.411844 0.146092 H\n0.495853 0.258756 0.146931 H\n0.634289 0.871026 0.802230 H\n0.361976 0.547778 0.277370 H\n0.791034 0.588156 0.853908 H\n0.638024 0.452222 0.722630 H\n0.552480 0.621808 0.672801 H\n0.375843 0.216186 0.161248 C\n0.155152 0.375793 0.791415 C\n0.026903 0.900571 0.675217 C\n0.361321 0.803219 0.123568 C\n0.973097 0.099429 0.324783 C\n0.101512 0.245475 0.670424 C\n0.617267 0.249020 0.487028 C\n0.888588 0.118543 0.208307 C\n0.757777 0.379005 0.482194 C\n0.624157 0.783814 0.838752 C\n0.242223 0.620995 0.517806 C\n0.638679 0.196781 0.876432 C\n0.420102 0.885069 0.264164 C\n0.111412 0.881457 0.791693 C\n0.666458 0.551002 0.798158 C\n0.579898 0.114931 0.735836 C\n0.898488 0.754525 0.329576 C\n0.844848 0.624207 0.208585 C\n0.333542 0.448998 0.201842 C\n0.382733 0.750980 0.512972 C\n0.351291 0.334520 0.250563 N\n0.648709 0.665480 0.749437 N\n0.349016 0.854901 0.500525 O\n0.793331 0.761053 0.386274 O\n0.882983 0.045886 0.382983 O\n0.347855 0.966683 0.302638 O\n0.650984 0.145099 0.499475 O\n0.957697 0.159831 0.647483 O\n0.481388 0.262520 0.477396 O\n0.042303 0.840169 0.352517 O\n0.529276 0.857063 0.321223 O\n0.874339 0.863748 0.655143 O\n0.125661 0.136252 0.344857 O\n0.470724 0.142937 0.678777 O\n0.518612 0.737480 0.522604 O\n0.652145 0.033317 0.697362 O\n0.206669 0.238947 0.613726 O\n0.117017 0.954114 0.617017 O\n0.733412 0.106951 0.202290 F\n0.897275 0.355967 0.484945 F\n0.788156 0.303028 0.907023 F\n0.029458 0.750625 0.799530 F\n0.462877 0.740121 0.082584 F\n0.715094 0.407358 0.378233 F\n0.112699 0.984344 0.892057 F\n0.651193 0.107183 0.939415 F\n0.970542 0.249375 0.200470 F\n0.266588 0.893049 0.797710 F\n0.210389 0.498572 0.422908 F\n0.957701 0.563583 0.199766 F\n0.789611 0.501428 0.577092 F\n0.298165 0.482419 0.805440 F\n0.887301 0.015656 0.107943 F\n0.176750 0.329459 0.888037 F\n0.284906 0.592642 0.621767 F\n0.211844 0.696972 0.092977 F\n0.701835 0.517581 0.194560 F\n0.537123 0.259879 0.917416 F\n0.823250 0.670541 0.111963 F\n0.042299 0.436417 0.800234 F\n0.348807 0.892817 0.060585 F\n0.102725 0.644033 0.515055 F\n",
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{
"id": "mp-720719",
"created_at": "2022-09-04T14:39:43.000968Z",
"structure_string": "Ca8 Y8 Si16 H8 C4 O64\n1.0\n6.826826 0.000000 0.000000\n0.000000 13.133784 0.000000\n0.000000 0.000000 14.437351\nCa Y Si H C O\n8 8 16 8 4 64\ndirect\n0.197228 0.078570 0.048239 Ca\n0.302772 0.421430 0.548239 Ca\n0.802772 0.578569 0.951761 Ca\n0.697228 0.921431 0.451761 Ca\n0.802772 0.921431 0.951761 Ca\n0.697228 0.578569 0.451761 Ca\n0.197228 0.421430 0.048239 Ca\n0.302772 0.078570 0.548239 Ca\n0.388573 0.056902 0.280109 Y\n0.111427 0.443098 0.780109 Y\n0.611427 0.556902 0.719891 Y\n0.888573 0.943098 0.219891 Y\n0.611427 0.943098 0.719891 Y\n0.888573 0.556902 0.219891 Y\n0.388573 0.443098 0.280109 Y\n0.111427 0.056902 0.780109 Y\n0.888564 0.130413 0.353113 Si\n0.611436 0.369587 0.853113 Si\n0.111436 0.630413 0.646887 Si\n0.388564 0.869587 0.146887 Si\n0.111436 0.869587 0.646887 Si\n0.388564 0.630413 0.146887 Si\n0.888564 0.369587 0.353113 Si\n0.611436 0.130413 0.853113 Si\n0.660377 0.130930 0.069644 Si\n0.839623 0.369070 0.569644 Si\n0.339623 0.630930 0.930356 Si\n0.160377 0.869070 0.430356 Si\n0.339623 0.869070 0.930356 Si\n0.160377 0.630930 0.430356 Si\n0.660377 0.369070 0.069644 Si\n0.839623 0.130930 0.569644 Si\n0.179972 0.250000 0.183590 H\n0.320028 0.250000 0.683590 H\n0.820028 0.750000 0.816410 H\n0.679972 0.750000 0.316410 H\n0.985968 0.250000 0.121309 H\n0.514032 0.250000 0.621309 H\n0.014032 0.750000 0.878691 H\n0.485968 0.750000 0.378691 H\n0.383378 0.250000 0.374682 C\n0.116622 0.250000 0.874682 C\n0.616622 0.750000 0.625318 C\n0.883378 0.750000 0.125318 C\n0.942275 0.114498 0.464844 O\n0.557725 0.385502 0.964844 O\n0.057725 0.614498 0.535156 O\n0.442275 0.885502 0.035156 O\n0.057725 0.885502 0.535156 O\n0.442275 0.614498 0.035156 O\n0.942275 0.385502 0.464844 O\n0.557725 0.114498 0.964844 O\n0.706344 0.053311 0.329442 O\n0.793656 0.446689 0.829442 O\n0.293656 0.553311 0.670558 O\n0.206344 0.946689 0.170558 O\n0.293656 0.946689 0.670558 O\n0.206344 0.553311 0.170558 O\n0.706344 0.446689 0.329442 O\n0.793656 0.053311 0.829442 O\n0.062235 0.093694 0.284476 O\n0.437765 0.406306 0.784476 O\n0.937765 0.593694 0.715524 O\n0.562235 0.906306 0.215524 O\n0.937765 0.906306 0.715524 O\n0.562235 0.593694 0.215524 O\n0.062235 0.406306 0.284476 O\n0.437765 0.093694 0.784476 O\n0.828873 0.250000 0.338184 O\n0.671127 0.250000 0.838184 O\n0.171127 0.750000 0.661816 O\n0.328873 0.750000 0.161816 O\n0.846121 0.053071 0.080886 O\n0.653879 0.446929 0.580886 O\n0.153879 0.553071 0.919114 O\n0.346121 0.946929 0.419114 O\n0.153879 0.946929 0.919114 O\n0.346121 0.553071 0.419114 O\n0.846121 0.446929 0.080886 O\n0.653879 0.053071 0.580886 O\n0.477869 0.110211 0.137792 O\n0.022131 0.389789 0.637792 O\n0.522131 0.610211 0.862208 O\n0.977869 0.889789 0.362208 O\n0.522131 0.889789 0.862208 O\n0.977869 0.610211 0.362208 O\n0.477869 0.389789 0.137792 O\n0.022131 0.110211 0.637792 O\n0.744103 0.250000 0.076733 O\n0.755897 0.250000 0.576733 O\n0.255897 0.750000 0.923267 O\n0.244103 0.750000 0.423267 O\n0.383319 0.163836 0.417375 O\n0.116681 0.336164 0.917375 O\n0.616681 0.663836 0.582625 O\n0.883319 0.836164 0.082625 O\n0.616681 0.836164 0.582625 O\n0.883319 0.663836 0.082625 O\n0.383319 0.336164 0.417375 O\n0.116681 0.163836 0.917375 O\n0.385588 0.250000 0.284878 O\n0.114412 0.250000 0.784878 O\n0.614412 0.750000 0.715122 O\n0.885588 0.750000 0.215122 O\n0.131433 0.250000 0.119296 O\n0.368567 0.250000 0.619296 O\n0.868567 0.750000 0.880704 O\n0.631433 0.750000 0.380704 O\n",
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"formula_full": "Ca8 Y8 Si16 H8 C4 O64",
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{
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"structure_string": "Na5 Li1 Fe2 P2 C2 O14\n1.0\n0.062097 5.218053 0.006979\n0.032907 0.008631 6.637672\n8.957899 0.064305 0.045230\nNa Li Fe P C O\n5 1 2 2 2 14\ndirect\n0.762713 0.237196 0.082960 Na\n0.250792 0.499591 0.260729 Na\n0.749016 0.502898 0.737585 Na\n0.748356 0.996611 0.737328 Na\n0.235404 0.757738 0.918867 Na\n0.228712 0.023854 0.285274 Li\n0.218321 0.248899 0.645343 Fe\n0.783608 0.754819 0.349724 Fe\n0.708899 0.246599 0.411789 P\n0.300476 0.754918 0.580361 P\n0.720361 0.751402 0.058627 C\n0.272258 0.241072 0.946624 C\n0.282449 0.229234 0.091020 O\n0.946176 0.744637 0.118360 O\n0.518062 0.763901 0.145685 O\n0.821895 0.069062 0.317997 O\n0.769691 0.441009 0.319085 O\n0.175963 0.768084 0.425129 O\n0.410915 0.223557 0.428960 O\n0.598021 0.752476 0.561010 O\n0.830132 0.252410 0.567750 O\n0.215808 0.562077 0.669581 O\n0.220377 0.936623 0.681041 O\n0.481335 0.248212 0.864577 O\n0.051780 0.246268 0.879774 O\n0.698478 0.746849 0.914820 O\n",
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{
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"chemical_system": "C-H-N-Na-O-S",
"density": 1.6094404248592071,
"density_atomic": 0.0811036485772038,
"volume": 1578.2273947657836,
"volume_molar": 7.425240252005965,
"formula_full": "Na8 H48 C16 S16 N24 O16",
"formula_reduced": "NaH6C2S2N3O2",
"formula_anonymous": "AB2C2D2E3F6",
"energy": -753.3483083,
"energy_per_atom": -5.88553365859375,
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"is_stable": null,
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"energy_uncorrected": -725.6443083,
"band_gap": 3.0479,
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"updated_at": "2021-11-28T01:34:49.652000Z",
"spacegroup": 14
},
{
"id": "mp-1233346",
"created_at": "2022-09-04T14:40:03.304496Z",
"structure_string": "Mg1 Mn3 V1 Cr2 P6 O24\n1.0\n8.966411 -0.079226 0.174098\n4.525387 -7.487237 0.081785\n4.337544 -2.540735 -7.074515\nMg Mn V Cr P O\n1 3 1 2 6 24\ndirect\n0.248602 0.252498 0.253503 Mg\n0.043186 0.645703 0.658239 Mn\n0.439629 0.858971 0.851360 Mn\n0.891014 0.363688 0.363005 Mn\n0.607165 0.130134 0.131523 V\n0.018347 0.002566 0.982646 Cr\n0.485265 0.503804 0.507027 Cr\n0.273231 0.251931 0.540555 P\n0.276053 0.945178 0.241679 P\n0.255941 0.549711 0.946968 P\n0.734493 0.457617 0.050526 P\n0.741560 0.049703 0.749829 P\n0.721398 0.744219 0.473482 P\n0.102171 0.108405 0.304502 O\n0.093711 0.490922 0.102688 O\n0.102302 0.312431 0.491031 O\n0.256656 0.096568 0.736704 O\n0.438516 0.185809 0.374401 O\n0.293552 0.414048 0.546398 O\n0.254450 0.931969 0.081638 O\n0.303033 0.752800 0.400319 O\n0.567313 0.600220 0.981518 O\n0.291414 0.551204 0.752925 O\n0.776321 0.246991 0.064320 O\n0.584803 0.984376 0.835778 O\n0.435829 0.010254 0.181865 O\n0.221109 0.747235 0.935345 O\n0.680495 0.445458 0.256617 O\n0.428108 0.378606 0.015141 O\n0.688099 0.257685 0.607278 O\n0.773766 0.066754 0.908824 O\n0.685188 0.602240 0.448774 O\n0.545494 0.830553 0.612102 O\n0.749006 0.903877 0.270154 O\n0.896211 0.665599 0.516582 O\n0.911345 0.490410 0.925625 O\n0.927407 0.919864 0.663416 O\n",
"nsites": 37,
"nelements": 6,
"elements": [
"Mg",
"Mn",
"V",
"Cr",
"P",
"O"
],
"chemical_system": "Cr-Mg-Mn-O-P-V",
"density": 3.1754975930605274,
"density_atomic": 0.07742384992111243,
"volume": 477.88891972821676,
"volume_molar": 7.778146870939628,
"formula_full": "Mg1 Mn3 V1 Cr2 P6 O24",
"formula_reduced": "MgMn3VCr2(PO4)6",
"formula_anonymous": "ABC2D3E6F24",
"energy": -300.97757012,
"energy_per_atom": -8.134528922162161,
"energy_above_hull": null,
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"energy_uncorrected": -273.78757012,
"band_gap": 0.8869,
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"is_magnetic": true,
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"updated_at": "2021-11-28T01:34:47.109000Z",
"spacegroup": 1
},
{
"id": "mp-1196828",
"created_at": "2022-09-04T14:42:21.229020Z",
"structure_string": "Na4 Li4 Mg4 P4 O16 F4\n1.0\n11.346737 0.000000 0.000000\n0.000000 5.082258 0.000000\n0.000000 0.002510 6.896340\nNa Li Mg P O F\n4 4 4 4 16 4\ndirect\n0.665413 0.753091 0.511399 Na\n0.165413 0.746909 0.488601 Na\n0.334587 0.246909 0.488601 Na\n0.834587 0.253091 0.511399 Na\n0.580184 0.263222 0.740257 Li\n0.080184 0.236778 0.259743 Li\n0.419816 0.736778 0.259743 Li\n0.919816 0.763222 0.740257 Li\n0.328970 0.263463 0.018398 Mg\n0.828970 0.236537 0.981602 Mg\n0.671030 0.736537 0.981602 Mg\n0.171030 0.763463 0.018398 Mg\n0.418189 0.771268 0.754304 P\n0.918189 0.728732 0.245696 P\n0.581811 0.228732 0.245696 P\n0.081811 0.271268 0.754304 P\n0.376194 0.740127 0.542171 O\n0.876194 0.759873 0.457829 O\n0.623806 0.259873 0.457829 O\n0.123806 0.240127 0.542171 O\n0.328305 0.631295 0.890882 O\n0.828305 0.868705 0.109118 O\n0.671695 0.368705 0.109118 O\n0.171695 0.131295 0.890882 O\n0.426124 0.071096 0.805233 O\n0.926124 0.428904 0.194767 O\n0.573876 0.928904 0.194767 O\n0.073876 0.571096 0.805233 O\n0.541123 0.642394 0.782834 O\n0.041123 0.857606 0.217166 O\n0.458877 0.357606 0.217166 O\n0.958877 0.142394 0.782834 O\n0.212791 0.464422 0.199264 F\n0.712791 0.035578 0.800736 F\n0.787209 0.535578 0.800736 F\n0.287209 0.964422 0.199264 F\n",
"nsites": 36,
"nelements": 6,
"elements": [
"Na",
"Li",
"Mg",
"P",
"O",
"F"
],
"chemical_system": "F-Li-Mg-Na-O-P",
"density": 2.809331627650835,
"density_atomic": 0.09052241654974957,
"volume": 397.69154837150217,
"volume_molar": 6.652651342654264,
"formula_full": "Na4 Li4 Mg4 P4 O16 F4",
"formula_reduced": "NaLiMgPO4F",
"formula_anonymous": "ABCDEF4",
"energy": -234.72459611,
"energy_per_atom": -6.520127669722222,
"energy_above_hull": null,
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"formation_energy": null,
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"energy_uncorrected": -221.88459611,
"band_gap": 5.1228,
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"total_magnetization": 0.0048553,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:43.146000Z",
"spacegroup": 14
}
]
}