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{
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{
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{
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"structure_string": "Na13 Zr7 Si5 P7 O48\n1.0\n-9.260505 0.000000 0.000000\n4.598392 8.098829 0.000000\n-0.010071 -5.273037 -15.085372\nNa Zr Si P O\n13 7 5 7 48\ndirect\n0.021267 0.026294 0.004197 Na\n0.450906 0.803509 0.377444 Na\n0.407449 0.246490 0.068832 Na\n0.007743 0.139469 0.172591 Na\n0.756805 0.225115 0.265861 Na\n0.552860 0.441380 0.297224 Na\n0.045919 0.387463 0.916206 Na\n0.033430 0.621753 0.127970 Na\n0.901092 0.650547 0.543086 Na\n0.427041 0.518359 0.675604 Na\n0.221709 0.745970 0.747662 Na\n0.503746 0.732511 0.957463 Na\n0.512460 0.148606 0.619713 Na\n0.525637 0.880024 0.174624 Zr\n0.719514 0.861443 0.572443 Zr\n0.035430 0.386578 0.681833 Zr\n0.983993 0.614085 0.337044 Zr\n0.275613 0.134358 0.423528 Zr\n0.463185 0.129899 0.813822 Zr\n0.777256 0.632894 0.923464 Zr\n0.278023 0.007627 0.234504 Si\n0.832503 0.869957 0.371157 Si\n0.768986 0.510674 0.726979 Si\n0.337510 0.388093 0.866362 Si\n0.277630 0.744889 0.531242 Si\n0.743780 0.220245 0.017909 P\n0.728826 0.271462 0.479500 P\n0.690961 0.631814 0.129955 P\n0.218189 0.473088 0.272708 P\n0.225504 0.781610 0.969201 P\n0.164628 0.126125 0.620430 P\n0.730326 0.977196 0.773195 P\n0.361701 0.660394 0.254240 O\n0.345815 0.850265 0.055269 O\n0.189547 0.077522 0.142593 O\n0.661992 0.775819 0.143309 O\n0.334611 0.106501 0.318108 O\n0.455659 0.011204 0.226342 O\n0.744200 0.823363 0.457688 O\n0.723111 0.935991 0.282930 O\n0.666194 0.129271 0.105055 O\n0.713590 0.092045 0.503466 O\n0.557041 0.269078 0.472371 O\n0.525385 0.475220 0.125111 O\n0.025537 0.020209 0.382485 O\n0.868823 0.161829 0.753942 O\n0.895860 0.195229 0.023639 O\n0.782466 0.408562 0.005833 O\n0.788404 0.358338 0.388097 O\n0.853939 0.368056 0.555627 O\n0.817881 0.588364 0.208492 O\n0.710944 0.630452 0.640952 O\n0.152614 0.267084 0.647905 O\n0.774241 0.703001 0.044349 O\n0.799220 0.572762 0.819174 O\n0.944210 0.523394 0.714963 O\n0.074823 0.466315 0.308873 O\n0.138599 0.407425 0.186596 O\n0.226954 0.267627 0.941408 O\n0.835970 0.697685 0.367226 O\n0.307098 0.378221 0.346859 O\n0.230234 0.474004 0.784872 O\n0.155040 0.657259 0.446950 O\n0.189460 0.626621 0.617827 O\n0.225340 0.620153 0.966351 O\n0.049458 0.760073 0.973655 O\n0.150960 0.810786 0.268747 O\n0.987587 0.978888 0.604653 O\n0.521085 0.544440 0.900217 O\n0.459448 0.746392 0.540476 O\n0.296851 0.933920 0.517697 O\n0.288119 0.908457 0.883360 O\n0.275614 0.054091 0.696508 O\n0.251775 0.202397 0.538409 O\n0.566662 0.974043 0.785065 O\n0.687169 0.894622 0.692967 O\n0.391726 0.295103 0.816374 O\n0.796648 0.881220 0.859845 O\n0.610861 0.149074 0.937086 O\n0.623538 0.316580 0.728057 O\n",
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{
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"nsites": 5,
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"elements": [
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"O"
],
"chemical_system": "Lu-O-Re",
"density": 10.972236067625172,
"density_atomic": 0.08074393870602921,
"volume": 61.92415282345703,
"volume_molar": 7.458319294932193,
"formula_full": "Lu1 Re1 O3",
"formula_reduced": "LuReO3",
"formula_anonymous": "ABC3",
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"energy_above_hull": null,
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"formation_energy": null,
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"energy_uncorrected": -39.45947569,
"band_gap": 0.0,
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"total_magnetization": 0.0152648,
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"updated_at": "2021-11-28T01:37:29.874000Z",
"spacegroup": 221
},
{
"id": "mp-1101312",
"created_at": "2022-09-04T14:46:33.240964Z",
"structure_string": "Ti1 Cr2 Fe3 P6 O24\n1.0\n7.359297 -4.319873 0.000000\n7.359297 4.319873 0.000000\n4.823551 0.000000 7.039453\nTi Cr Fe P O\n1 2 3 6 24\ndirect\n0.145545 0.145545 0.145545 Ti\n0.999054 0.999054 0.999054 Cr\n0.499181 0.499181 0.499181 Cr\n0.853498 0.853498 0.853498 Fe\n0.646200 0.646200 0.646200 Fe\n0.354011 0.354011 0.354011 Fe\n0.749689 0.454608 0.046638 P\n0.454608 0.046638 0.749689 P\n0.046638 0.749689 0.454608 P\n0.953401 0.250616 0.547220 P\n0.547220 0.953401 0.250616 P\n0.250616 0.547220 0.953401 P\n0.889940 0.685064 0.491773 O\n0.685064 0.491773 0.889940 O\n0.938967 0.090247 0.742851 O\n0.491773 0.889940 0.685064 O\n0.004463 0.181983 0.384098 O\n0.755499 0.409322 0.554394 O\n0.742851 0.938967 0.090247 O\n0.554394 0.755499 0.409322 O\n0.818256 0.609478 0.005781 O\n0.409322 0.554394 0.755499 O\n0.911504 0.255193 0.063037 O\n0.609478 0.005781 0.818256 O\n0.384098 0.004463 0.181983 O\n0.090247 0.742851 0.938967 O\n0.590712 0.438611 0.246160 O\n0.181983 0.384098 0.004463 O\n0.438611 0.246160 0.590712 O\n0.255193 0.063037 0.911504 O\n0.246160 0.590712 0.438611 O\n0.005781 0.818256 0.609478 O\n0.505057 0.108856 0.319092 O\n0.063037 0.911504 0.255193 O\n0.319092 0.505057 0.108856 O\n0.108856 0.319092 0.505057 O\n",
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"elements": [
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"chemical_system": "Cr-Fe-O-P-Ti",
"density": 3.299007170025695,
"density_atomic": 0.08043152111655899,
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"formula_full": "Ti1 Cr2 Fe3 P6 O24",
"formula_reduced": "TiCr2Fe3(PO4)6",
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"updated_at": "2021-11-28T01:37:35.021000Z",
"spacegroup": 146
}
]
}