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{
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{
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{
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{
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{
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{
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"structure_string": "Ba4 Mn4 P4 O16 F8\n1.0\n13.015953 0.000000 0.000000\n0.000000 5.265448 0.000000\n0.000000 3.542775 7.225293\nBa Mn P O F\n4 4 4 16 8\ndirect\n0.703043 0.851590 0.689893 Ba\n0.203043 0.148410 0.810107 Ba\n0.296957 0.148410 0.310107 Ba\n0.796957 0.851590 0.189893 Ba\n0.000000 0.000000 0.500000 Mn\n0.500000 0.000000 0.000000 Mn\n0.000000 0.500000 0.000000 Mn\n0.500000 0.500000 0.500000 Mn\n0.890190 0.370179 0.697212 P\n0.390190 0.629821 0.802788 P\n0.109810 0.629821 0.302788 P\n0.609810 0.370179 0.197212 P\n0.787063 0.276646 0.797226 O\n0.287063 0.723354 0.702774 O\n0.212937 0.723354 0.202774 O\n0.712937 0.276646 0.297226 O\n0.905234 0.211979 0.574201 O\n0.405234 0.788021 0.925799 O\n0.094766 0.788021 0.425799 O\n0.594766 0.211979 0.074201 O\n0.981319 0.310291 0.836682 O\n0.481319 0.689709 0.663318 O\n0.018681 0.689709 0.163318 O\n0.518681 0.310291 0.336682 O\n0.886002 0.695506 0.561746 O\n0.386002 0.304494 0.938254 O\n0.113998 0.304494 0.438254 O\n0.613998 0.695506 0.061746 O\n0.864964 0.661873 0.947143 F\n0.364964 0.338127 0.552857 F\n0.135036 0.338127 0.052857 F\n0.635036 0.661873 0.447143 F\n0.062380 0.831776 0.764292 F\n0.562380 0.168224 0.735708 F\n0.937620 0.168224 0.235708 F\n0.437620 0.831776 0.264292 F\n",
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{
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},
{
"id": "mp-1215424",
"created_at": "2022-09-04T14:43:14.601446Z",
"structure_string": "Zn1 Ge1 P2\n1.0\n3.846949 0.000000 0.000000\n0.000000 3.846949 0.000000\n0.000000 0.000000 5.515971\nZn Ge P\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Zn\n0.500000 0.500000 0.500000 Ge\n0.000000 0.500000 0.246210 P\n0.500000 0.000000 0.753790 P\n",
"nsites": 4,
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"elements": [
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],
"chemical_system": "Ge-P-Zn",
"density": 4.068335058738442,
"density_atomic": 0.049001024419869345,
"volume": 81.63094644156146,
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"formula_full": "Zn1 Ge1 P2",
"formula_reduced": "ZnGeP2",
"formula_anonymous": "ABC2",
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"updated_at": "2021-11-28T01:36:10.922000Z",
"spacegroup": 115
},
{
"id": "mp-694615",
"created_at": "2022-09-04T14:43:14.612285Z",
"structure_string": "Li16 Fe16 P16 O64\n1.0\n4.976501 8.846929 0.000000\n-4.976501 8.846929 0.000000\n0.000000 6.407228 16.445560\nLi Fe P O\n16 16 16 64\ndirect\n0.495609 0.878664 0.687044 Li\n0.938814 0.369344 0.687027 Li\n0.372923 0.441732 0.184806 Li\n0.369344 0.938814 0.187027 Li\n0.878664 0.495609 0.187044 Li\n0.441732 0.372923 0.684806 Li\n0.759697 0.621516 0.937168 Li\n0.994680 0.873784 0.687050 Li\n0.621516 0.759697 0.437168 Li\n0.258991 0.682464 0.936785 Li\n0.759305 0.122040 0.937205 Li\n0.682464 0.258991 0.436785 Li\n0.873784 0.994680 0.187050 Li\n0.181282 0.259457 0.436665 Li\n0.259457 0.181282 0.936665 Li\n0.122040 0.759305 0.437205 Li\n0.813384 0.744169 0.563137 Fe\n0.130801 0.002367 0.812078 Fe\n0.744135 0.312587 0.062955 Fe\n0.631379 0.058683 0.812656 Fe\n0.626327 0.557348 0.813444 Fe\n0.242638 0.374334 0.061867 Fe\n0.058683 0.631379 0.312656 Fe\n0.503936 0.126172 0.311324 Fe\n0.126172 0.503936 0.811324 Fe\n0.557348 0.626327 0.313444 Fe\n0.246064 0.872625 0.062185 Fe\n0.872625 0.246064 0.562185 Fe\n0.374334 0.242638 0.561867 Fe\n0.002367 0.130801 0.312078 Fe\n0.312587 0.744135 0.562955 Fe\n0.744169 0.813384 0.063137 Fe\n0.435015 0.371767 0.872974 P\n0.562135 0.127707 0.124439 P\n0.938442 0.815514 0.875240 P\n0.184984 0.061754 0.623455 P\n0.872337 0.438449 0.373163 P\n0.564925 0.627148 0.124558 P\n0.062261 0.686452 0.122776 P\n0.935640 0.315526 0.874710 P\n0.815514 0.938442 0.375240 P\n0.315526 0.935640 0.374710 P\n0.127707 0.562135 0.624439 P\n0.061754 0.184984 0.123455 P\n0.438449 0.872337 0.873163 P\n0.686452 0.062261 0.622776 P\n0.627148 0.564925 0.624558 P\n0.371767 0.435015 0.372974 P\n0.446437 0.512271 0.882770 O\n0.363541 0.412394 0.797200 O\n0.323862 0.329144 0.948082 O\n0.670340 0.169650 0.047300 O\n0.395731 0.271078 0.137892 O\n0.082467 0.136113 0.700599 O\n0.821451 0.897495 0.947463 O\n0.956135 0.147217 0.889359 O\n0.101751 0.805443 0.863469 O\n0.637731 0.085540 0.199064 O\n0.169650 0.670340 0.547300 O\n0.009755 0.453594 0.384078 O\n0.453594 0.009755 0.884078 O\n0.107203 0.175567 0.549368 O\n0.190875 0.899239 0.638334 O\n0.956569 0.648040 0.890122 O\n0.728470 0.604016 0.362740 O\n0.271078 0.395731 0.637892 O\n0.868274 0.918321 0.796858 O\n0.141064 0.582556 0.198190 O\n0.819797 0.396683 0.947293 O\n0.693565 0.898909 0.639013 O\n0.855054 0.041546 0.607763 O\n0.603252 0.230987 0.862620 O\n0.671836 0.670103 0.546407 O\n0.417908 0.862345 0.297339 O\n0.549371 0.488944 0.115579 O\n0.644151 0.583381 0.197592 O\n0.396683 0.819797 0.447293 O\n0.670103 0.671836 0.046407 O\n0.989303 0.546496 0.615837 O\n0.862345 0.417908 0.797339 O\n0.147217 0.956135 0.389359 O\n0.582556 0.141064 0.698190 O\n0.512271 0.446437 0.382770 O\n0.172498 0.609323 0.048019 O\n0.488944 0.549371 0.615579 O\n0.353435 0.040099 0.608627 O\n0.324484 0.831523 0.947466 O\n0.412394 0.363541 0.297200 O\n0.897495 0.821451 0.447463 O\n0.175567 0.107203 0.049368 O\n0.609323 0.172498 0.548019 O\n0.546496 0.989303 0.115837 O\n0.831523 0.324484 0.447466 O\n0.769000 0.397454 0.638899 O\n0.230987 0.603252 0.362620 O\n0.918321 0.868274 0.296858 O\n0.085540 0.637731 0.699064 O\n0.604016 0.728470 0.862740 O\n0.136113 0.082467 0.200599 O\n0.098555 0.306885 0.862799 O\n0.917773 0.367617 0.296460 O\n0.041546 0.855054 0.107763 O\n0.898909 0.693565 0.139013 O\n0.397454 0.769000 0.138899 O\n0.583381 0.644151 0.697592 O\n0.899239 0.190875 0.138334 O\n0.040099 0.353435 0.108627 O\n0.306885 0.098555 0.362799 O\n0.648040 0.956569 0.390122 O\n0.329144 0.323862 0.448082 O\n0.805443 0.101751 0.363469 O\n0.367617 0.917773 0.796460 O\n",
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"elements": [
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"P",
"O"
],
"chemical_system": "Fe-Li-O-P",
"density": 2.89443243175393,
"density_atomic": 0.0773433044047,
"volume": 1448.089150858597,
"volume_molar": 7.786247053124416,
"formula_full": "Li16 Fe16 P16 O64",
"formula_reduced": "LiFePO4",
"formula_anonymous": "ABCD4",
"energy": -784.88127471,
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"updated_at": "2021-11-28T01:36:09.375000Z",
"spacegroup": 9
}
]
}