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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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{
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{
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{
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"structure_string": "Li4 Bi4 P16 O48\n1.0\n8.113942 0.000000 0.000000\n0.000000 9.943782 0.000000\n0.000000 0.000000 13.505928\nLi Bi P O\n4 4 16 48\ndirect\n0.558307 0.250000 0.000000 Li\n0.441693 0.750000 0.000000 Li\n0.058307 0.250000 0.500000 Li\n0.941693 0.750000 0.500000 Li\n0.986916 0.750000 0.000000 Bi\n0.013084 0.250000 0.000000 Bi\n0.513084 0.250000 0.500000 Bi\n0.486916 0.750000 0.500000 Bi\n0.185036 0.515960 0.150835 P\n0.814964 0.015960 0.150835 P\n0.561869 0.510549 0.142627 P\n0.438131 0.010549 0.142627 P\n0.061869 0.510549 0.357373 P\n0.938131 0.010549 0.357373 P\n0.314964 0.015960 0.349165 P\n0.685036 0.515960 0.349165 P\n0.314964 0.484040 0.650835 P\n0.685036 0.984040 0.650835 P\n0.061869 0.989451 0.642627 P\n0.938131 0.489451 0.642627 P\n0.438131 0.489451 0.857373 P\n0.561869 0.989451 0.857373 P\n0.185036 0.984040 0.849165 P\n0.814964 0.484040 0.849165 P\n0.178115 0.627301 0.071781 O\n0.821885 0.127301 0.071781 O\n0.575261 0.623548 0.070472 O\n0.424739 0.123548 0.070472 O\n0.089632 0.390204 0.124585 O\n0.910368 0.890204 0.124585 O\n0.357678 0.878690 0.126658 O\n0.642322 0.378690 0.126658 O\n0.368515 0.478935 0.171963 O\n0.631485 0.978935 0.171963 O\n0.115509 0.578751 0.249721 O\n0.884491 0.078751 0.249721 O\n0.384491 0.078751 0.250279 O\n0.615509 0.578751 0.250279 O\n0.131485 0.978935 0.328037 O\n0.868515 0.478935 0.328037 O\n0.142322 0.378690 0.373342 O\n0.857678 0.878690 0.373342 O\n0.589632 0.390204 0.375415 O\n0.410368 0.890204 0.375415 O\n0.075261 0.623548 0.429528 O\n0.924739 0.123548 0.429528 O\n0.678115 0.627301 0.428219 O\n0.321885 0.127301 0.428219 O\n0.321885 0.372699 0.571781 O\n0.678115 0.872699 0.571781 O\n0.075261 0.876452 0.570472 O\n0.924739 0.376452 0.570472 O\n0.410368 0.609796 0.624585 O\n0.589632 0.109796 0.624585 O\n0.142322 0.121310 0.626658 O\n0.857678 0.621310 0.626658 O\n0.131485 0.521065 0.671963 O\n0.868515 0.021065 0.671963 O\n0.384491 0.421249 0.749721 O\n0.615509 0.921249 0.749721 O\n0.115509 0.921249 0.750279 O\n0.884491 0.421249 0.750279 O\n0.368515 0.021065 0.828037 O\n0.631485 0.521065 0.828037 O\n0.357678 0.621310 0.873342 O\n0.642322 0.121310 0.873342 O\n0.089632 0.109796 0.875415 O\n0.910368 0.609796 0.875415 O\n0.424739 0.376452 0.929528 O\n0.575261 0.876452 0.929528 O\n0.178115 0.872699 0.928219 O\n0.821885 0.372699 0.928219 O\n",
"nsites": 72,
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"elements": [
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],
"chemical_system": "Bi-Li-O-P",
"density": 3.2415822855950163,
"density_atomic": 0.06607308315988389,
"volume": 1089.7024409436765,
"volume_molar": 9.114363174831121,
"formula_full": "Li4 Bi4 P16 O48",
"formula_reduced": "LiBi(PO3)4",
"formula_anonymous": "ABC4D12",
"energy": -525.54067505,
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"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -492.56467505,
"band_gap": 3.0575,
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"is_magnetic": false,
"total_magnetization": 0.0098132,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:01.700000Z",
"spacegroup": 60
},
{
"id": "mp-752822",
"created_at": "2022-09-04T14:45:36.696444Z",
"structure_string": "Rb2 Cr2 H8 C8 O20\n1.0\n-6.844417 -0.000144 -0.044209\n-0.000158 -7.310199 -0.000121\n3.042447 -3.654865 10.333080\nRb Cr H C O\n2 2 8 8 20\ndirect\n0.750025 0.749987 0.500011 Rb\n0.250035 0.249999 0.499983 Rb\n0.499938 0.500055 0.999982 Cr\n0.999859 0.999989 0.999989 Cr\n0.706565 0.061969 0.101670 H\n0.206533 0.561869 0.101690 H\n0.706578 0.836386 0.101653 H\n0.206554 0.336457 0.101686 H\n0.793453 0.438138 0.898333 H\n0.293390 0.938029 0.898374 H\n0.793468 0.663501 0.898348 H\n0.293411 0.163572 0.898389 H\n0.248485 0.730151 0.752751 C\n0.748496 0.230222 0.752747 C\n0.248455 0.517098 0.752769 C\n0.748468 0.017023 0.752769 C\n0.251564 0.982986 0.247226 C\n0.751599 0.482901 0.247225 C\n0.251523 0.769788 0.247233 C\n0.751552 0.269855 0.247233 C\n0.746612 0.968909 0.062205 O\n0.246897 0.468858 0.062290 O\n0.753051 0.531124 0.937726 O\n0.253278 0.031083 0.937819 O\n0.853716 0.135678 0.341225 O\n0.353845 0.635768 0.341334 O\n0.853747 0.523177 0.341198 O\n0.353868 0.022959 0.341307 O\n0.646233 0.977009 0.658702 O\n0.146326 0.476810 0.658786 O\n0.646225 0.364220 0.658637 O\n0.146317 0.864350 0.658722 O\n0.637723 0.252054 0.138324 O\n0.137810 0.751170 0.138612 O\n0.637752 0.609625 0.138323 O\n0.137811 0.110229 0.138604 O\n0.862173 0.889776 0.861412 O\n0.362259 0.390401 0.861681 O\n0.862164 0.248838 0.861382 O\n0.362245 0.747985 0.861650 O\n",
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],
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"density_atomic": 0.07751553440118186,
"volume": 516.0255980817973,
"volume_molar": 7.768946968529423,
"formula_full": "Rb2 Cr2 H8 C8 O20",
"formula_reduced": "RbCrH4(C2O5)2",
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"energy": -287.41949178,
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"updated_at": "2021-11-28T01:37:10.249000Z",
"spacegroup": 12
}
]
}