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{
"id": "mp-779162",
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"formula_full": "Mg12 N18 O57",
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"updated_at": "2021-11-28T01:36:35.740000Z",
"spacegroup": 143
},
{
"id": "mp-541612",
"created_at": "2022-09-04T14:43:36.970835Z",
"structure_string": "La4 Os6 O19\n1.0\n-4.574843 4.574843 4.574843\n4.574843 -4.574843 4.574843\n4.574843 4.574843 -4.574843\nLa Os O\n4 6 19\ndirect\n0.000000 0.000000 0.314362 La\n0.000000 0.314362 0.000000 La\n0.685638 0.685638 0.685638 La\n0.314362 0.000000 0.000000 La\n0.362806 0.500000 0.862806 Os\n0.862806 0.362806 0.500000 Os\n0.500000 0.137194 0.637194 Os\n0.137194 0.637194 0.500000 Os\n0.500000 0.862806 0.362806 Os\n0.637194 0.500000 0.137194 Os\n0.324020 0.000000 0.324020 O\n0.324020 0.324020 0.000000 O\n0.000000 0.675980 0.675980 O\n0.675980 0.675980 0.000000 O\n0.000000 0.324020 0.324020 O\n0.675980 0.000000 0.675980 O\n0.000000 0.000000 0.000000 O\n0.355117 0.295181 0.627264 O\n0.059935 0.332082 0.704819 O\n0.727853 0.372736 0.667918 O\n0.372736 0.667918 0.727853 O\n0.272147 0.940065 0.644883 O\n0.627264 0.355117 0.295181 O\n0.295181 0.627264 0.355117 O\n0.704819 0.059935 0.332082 O\n0.940065 0.644883 0.272147 O\n0.667918 0.727853 0.372736 O\n0.644883 0.272147 0.940065 O\n0.332082 0.704819 0.059935 O\n",
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"elements": [
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],
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"density": 8.675720358271755,
"density_atomic": 0.07571979388372685,
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"formula_full": "La4 Os6 O19",
"formula_reduced": "La4Os6O19",
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"spacegroup": 197
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{
"id": "mp-1210683",
"created_at": "2022-09-04T14:39:34.582900Z",
"structure_string": "Nd4 Rh6 Pb19\n1.0\n-5.937661 5.937661 5.937661\n5.937661 -5.937661 5.937661\n5.937661 5.937661 -5.937661\nNd Rh Pb\n4 6 19\ndirect\n0.659268 0.659268 0.659268 Nd\n0.340732 0.000000 0.000000 Nd\n0.000000 0.340732 0.000000 Nd\n0.000000 0.000000 0.340732 Nd\n0.379106 0.879106 0.500000 Rh\n0.620894 0.120894 0.500000 Rh\n0.879106 0.500000 0.379106 Rh\n0.120894 0.500000 0.620894 Rh\n0.500000 0.379106 0.879106 Rh\n0.500000 0.620894 0.120894 Rh\n0.693475 0.693475 0.000000 Pb\n0.306525 0.306525 0.000000 Pb\n0.693475 0.000000 0.693475 Pb\n0.306525 0.000000 0.306525 Pb\n0.000000 0.693475 0.693475 Pb\n0.000000 0.306525 0.306525 Pb\n0.000000 0.000000 0.000000 Pb\n0.371324 0.601104 0.331333 Pb\n0.628676 0.960009 0.229781 Pb\n0.730229 0.398896 0.770219 Pb\n0.601104 0.331333 0.371324 Pb\n0.269771 0.039991 0.668667 Pb\n0.960009 0.229781 0.628676 Pb\n0.398896 0.770219 0.730229 Pb\n0.039991 0.668667 0.269771 Pb\n0.331333 0.371324 0.601104 Pb\n0.770219 0.730229 0.398896 Pb\n0.668667 0.269771 0.039991 Pb\n0.229781 0.628676 0.960009 Pb\n",
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"density": 10.175644765372475,
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{
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"created_at": "2022-09-04T14:39:33.463333Z",
"structure_string": "Yb4 Rh6 Pb19\n1.0\n-5.957734 5.957734 5.957734\n5.957734 -5.957734 5.957734\n5.957734 5.957734 -5.957734\nYb Rh Pb\n4 6 19\ndirect\n0.648931 0.648931 0.648931 Yb\n0.351069 0.000000 0.000000 Yb\n0.000000 0.351069 0.000000 Yb\n0.000000 0.000000 0.351069 Yb\n0.382302 0.882302 0.500000 Rh\n0.617698 0.117698 0.500000 Rh\n0.882302 0.500000 0.382302 Rh\n0.117698 0.500000 0.617698 Rh\n0.500000 0.382302 0.882302 Rh\n0.500000 0.617698 0.117698 Rh\n0.695599 0.695599 0.000000 Pb\n0.304401 0.304401 0.000000 Pb\n0.695599 0.000000 0.695599 Pb\n0.304401 0.000000 0.304401 Pb\n0.000000 0.695599 0.695599 Pb\n0.000000 0.304401 0.304401 Pb\n0.000000 0.000000 0.000000 Pb\n0.371604 0.609171 0.326167 Pb\n0.628396 0.954564 0.237568 Pb\n0.716996 0.390829 0.762432 Pb\n0.609171 0.326167 0.371604 Pb\n0.283004 0.045436 0.673833 Pb\n0.954564 0.237568 0.628396 Pb\n0.390829 0.762432 0.716996 Pb\n0.045436 0.673833 0.283004 Pb\n0.326167 0.371604 0.609171 Pb\n0.762432 0.716996 0.390829 Pb\n0.673833 0.283004 0.045436 Pb\n0.237568 0.628396 0.954564 Pb\n",
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],
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"volume": 845.8694078440078,
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{
"id": "mp-559537",
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"structure_string": "Ca8 P12 O38\n1.0\n6.953651 0.000000 0.000000\n-0.302198 9.268861 0.000000\n-2.220271 -4.413151 12.017394\nCa P O\n8 12 38\ndirect\n0.808220 0.992839 0.366437 Ca\n0.644713 0.131641 0.878083 Ca\n0.355287 0.868359 0.121917 Ca\n0.901605 0.350766 0.666657 Ca\n0.972667 0.817785 0.852315 Ca\n0.098395 0.649234 0.333343 Ca\n0.027333 0.182215 0.147685 Ca\n0.191780 0.007161 0.633563 Ca\n0.125515 0.188571 0.880432 P\n0.874485 0.811429 0.119568 P\n0.795343 0.370790 0.378926 P\n0.729924 0.947114 0.625157 P\n0.626751 0.670127 0.416980 P\n0.287840 0.460101 0.093491 P\n0.204657 0.629210 0.621074 P\n0.270076 0.052886 0.374843 P\n0.373249 0.329873 0.583020 P\n0.463551 0.759961 0.848631 P\n0.712160 0.539899 0.906509 P\n0.536449 0.240039 0.151369 P\n0.246243 0.347863 0.967446 O\n0.219339 0.266113 0.630066 O\n0.005321 0.769146 0.208779 O\n0.994679 0.230854 0.791221 O\n0.576202 0.376489 0.649066 O\n0.161445 0.722250 0.546009 O\n0.693789 0.186939 0.084248 O\n0.613734 0.784410 0.537119 O\n0.661408 0.382031 0.904217 O\n0.613384 0.272289 0.281705 O\n0.292341 0.477334 0.552276 O\n0.108012 0.095650 0.297813 O\n0.891988 0.904350 0.702187 O\n0.707659 0.522666 0.447724 O\n0.780661 0.733887 0.369934 O\n0.352603 0.132058 0.121908 O\n0.287027 0.090355 0.835255 O\n0.491176 0.404106 0.144895 O\n0.870154 0.569862 0.847538 O\n0.178140 0.967204 0.440729 O\n0.002675 0.117000 0.943171 O\n0.647397 0.867942 0.878092 O\n0.753757 0.652137 0.032554 O\n0.951568 0.408817 0.322288 O\n0.386616 0.727711 0.718295 O\n0.712973 0.909645 0.164745 O\n0.434210 0.974188 0.319098 O\n0.565790 0.025812 0.680902 O\n0.338592 0.617969 0.095783 O\n0.423798 0.623511 0.350934 O\n0.997325 0.883000 0.056829 O\n0.838555 0.277750 0.453991 O\n0.048432 0.591183 0.677712 O\n0.821860 0.032796 0.559271 O\n0.386266 0.215590 0.462881 O\n0.129846 0.430138 0.152462 O\n0.508824 0.595894 0.855105 O\n0.306211 0.813061 0.915752 O\n",
"nsites": 58,
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"formula_full": "Ca8 P12 O38",
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},
{
"id": "mp-1213901",
"created_at": "2022-09-04T14:43:59.888783Z",
"structure_string": "Ce4 Re6 O19\n1.0\n-4.517932 4.517932 4.517932\n4.517932 -4.517932 4.517932\n4.517932 4.517932 -4.517932\nCe Re O\n4 6 19\ndirect\n0.687723 0.687723 0.687723 Ce\n0.312277 0.000000 0.000000 Ce\n0.000000 0.312277 0.000000 Ce\n0.000000 0.000000 0.312277 Ce\n0.366094 0.866094 0.500000 Re\n0.633906 0.133906 0.500000 Re\n0.866094 0.500000 0.366094 Re\n0.133906 0.500000 0.633906 Re\n0.500000 0.366094 0.866094 Re\n0.500000 0.633906 0.133906 Re\n0.683324 0.683324 0.000000 O\n0.316676 0.316676 0.000000 O\n0.683324 0.000000 0.683324 O\n0.316676 0.000000 0.316676 O\n0.000000 0.683324 0.683324 O\n0.000000 0.316676 0.316676 O\n0.000000 0.000000 0.000000 O\n0.355655 0.618644 0.300048 O\n0.644345 0.944392 0.262988 O\n0.681404 0.381356 0.737012 O\n0.618644 0.300048 0.355655 O\n0.318596 0.055608 0.699952 O\n0.944392 0.262988 0.644345 O\n0.381356 0.737012 0.681404 O\n0.055608 0.699952 0.318596 O\n0.300048 0.355655 0.618644 O\n0.737012 0.681404 0.381356 O\n0.699952 0.318596 0.055608 O\n0.262988 0.644345 0.944392 O\n",
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{
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"nsites": 232,
"nelements": 3,
"elements": [
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],
"chemical_system": "Be-N-O",
"density": 2.062942292018024,
"density_atomic": 0.08495534739367307,
"volume": 2730.846345962654,
"volume_molar": 7.088595297120156,
"formula_full": "Be32 N48 O152",
"formula_reduced": "Be4N6O19",
"formula_anonymous": "A4B6C19",
"energy": -1587.48279943,
"energy_per_atom": -6.842598273405172,
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"updated_at": "2021-11-28T01:37:35.923000Z",
"spacegroup": 205
},
{
"id": "mp-1218738",
"created_at": "2022-09-04T14:42:29.578113Z",
"structure_string": "Sr6 Ca4 Cu17 O29\n1.0\n-5.698004 -6.718064 0.000000\n-5.678149 6.701246 0.000000\n-5.688077 -0.008409 -9.787496\nSr Ca Cu O\n6 4 17 29\ndirect\n0.435496 0.173223 0.398781 Sr\n0.165723 0.427996 0.398781 Sr\n0.564504 0.826777 0.601219 Sr\n0.834277 0.572004 0.601219 Sr\n0.626383 0.362499 0.000000 Sr\n0.373617 0.637501 0.000000 Sr\n0.777734 0.028250 0.197370 Ca\n0.024896 0.774380 0.197370 Ca\n0.222266 0.971750 0.802630 Ca\n0.975104 0.225620 0.802630 Ca\n0.234128 0.231596 0.199420 Cu\n0.566452 0.568985 0.199420 Cu\n0.765872 0.768404 0.800580 Cu\n0.433548 0.431015 0.800580 Cu\n0.837257 0.834416 0.000000 Cu\n0.162743 0.165584 0.000000 Cu\n0.356111 0.856111 0.287778 Cu\n0.643889 0.143889 0.712222 Cu\n0.500000 0.000000 0.000000 Cu\n0.787398 0.287398 0.425205 Cu\n0.212602 0.712602 0.574795 Cu\n0.634050 0.637378 0.400192 Cu\n0.965758 0.962430 0.400192 Cu\n0.365950 0.362622 0.599808 Cu\n0.034242 0.037570 0.599808 Cu\n0.929644 0.429644 0.140711 Cu\n0.070356 0.570356 0.859289 Cu\n0.412815 0.877945 0.430619 O\n0.156566 0.691436 0.430619 O\n0.587185 0.122055 0.569381 O\n0.843434 0.308564 0.569381 O\n0.536535 0.046251 0.148054 O\n0.315411 0.805695 0.148054 O\n0.463465 0.953749 0.851946 O\n0.684589 0.194305 0.851946 O\n0.090268 0.633920 0.000000 O\n0.909732 0.366080 0.000000 O\n0.970143 0.477622 0.280011 O\n0.749846 0.242367 0.280011 O\n0.029857 0.522378 0.719989 O\n0.250154 0.757633 0.719989 O\n0.323794 0.332900 0.000000 O\n0.676206 0.667100 0.000000 O\n0.400371 0.400371 0.199258 O\n0.599629 0.599629 0.800742 O\n0.801702 0.801702 0.396596 O\n0.198298 0.198298 0.603404 O\n0.000000 0.000000 0.000000 O\n0.133080 0.125755 0.398770 O\n0.468151 0.475476 0.398770 O\n0.866920 0.874245 0.601230 O\n0.531849 0.524524 0.601230 O\n0.732391 0.738804 0.199828 O\n0.067781 0.061369 0.199828 O\n0.267609 0.261196 0.800172 O\n0.932219 0.938631 0.800172 O\n",
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"elements": [
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],
"chemical_system": "Ca-Cu-O-Sr",
"density": 4.957302922322532,
"density_atomic": 0.0749586515047431,
"volume": 747.07854098011,
"volume_molar": 8.03395023671009,
"formula_full": "Sr6 Ca4 Cu17 O29",
"formula_reduced": "Sr6Ca4Cu17O29",
"formula_anonymous": "A4B6C17D29",
"energy": -330.5771563,
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"updated_at": "2021-11-28T01:35:52.564000Z",
"spacegroup": 12
}
]
}