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{
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{
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{
"id": "mp-777851",
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"structure_string": "Li6 Bi2 B4 O12\n1.0\n5.231029 0.000000 0.000000\n-0.122791 7.390885 0.000000\n-0.261670 -3.687039 7.784976\nLi Bi B O\n6 2 4 12\ndirect\n0.906349 0.268516 0.789654 Li\n0.672999 0.437386 0.569915 Li\n0.828386 0.442684 0.266284 Li\n0.171614 0.557316 0.733716 Li\n0.327001 0.562614 0.430085 Li\n0.093651 0.731484 0.210346 Li\n0.579699 0.024043 0.220891 Bi\n0.420301 0.975957 0.779109 Bi\n0.137303 0.196858 0.425863 B\n0.693060 0.656059 0.926673 B\n0.306940 0.343941 0.073327 B\n0.862697 0.803142 0.574137 B\n0.783405 0.002023 0.651263 O\n0.210777 0.267348 0.903877 O\n0.881607 0.236568 0.400272 O\n0.308233 0.351115 0.515703 O\n0.819221 0.516894 0.794644 O\n0.540094 0.259960 0.098310 O\n0.459906 0.740040 0.901690 O\n0.180779 0.483106 0.205356 O\n0.691767 0.648885 0.484297 O\n0.118393 0.763432 0.599728 O\n0.789223 0.732652 0.096123 O\n0.216595 0.997977 0.348737 O\n",
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{
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{
"id": "mp-1265521",
"created_at": "2022-09-04T14:40:33.886758Z",
"structure_string": "Y14 Cu6 Si6 Se42\n1.0\n10.220196 0.000000 0.000000\n-5.050025 -8.913440 0.000000\n-0.075450 0.035930 -18.051415\nY Cu Si Se\n14 6 6 42\ndirect\n0.638391 0.773310 0.695570 Y\n0.640575 0.771157 0.358284 Y\n0.642882 0.775529 0.026897 Y\n0.133618 0.360999 0.693932 Y\n0.126846 0.354669 0.024042 Y\n0.777534 0.135603 0.524625 Y\n0.774074 0.133018 0.192804 Y\n0.360395 0.228046 0.858546 Y\n0.356088 0.225594 0.525867 Y\n0.363361 0.228580 0.196229 Y\n0.226741 0.867486 0.358162 Y\n0.224417 0.863762 0.024358 Y\n0.869814 0.642259 0.858259 Y\n0.870518 0.640544 0.525608 Y\n0.006416 0.998794 0.676523 Cu\n0.001747 0.003625 0.344652 Cu\n0.999998 0.000427 0.009665 Cu\n0.996253 0.002599 0.844607 Cu\n0.997513 0.998771 0.509765 Cu\n0.998821 0.992503 0.176341 Cu\n0.668905 0.333810 0.723493 Si\n0.665751 0.332685 0.387074 Si\n0.667903 0.337107 0.054335 Si\n0.333450 0.666082 0.886921 Si\n0.334246 0.672008 0.553970 Si\n0.333277 0.665941 0.223345 Si\n0.264398 0.159422 0.685496 Se\n0.259977 0.163988 0.349810 Se\n0.262016 0.163220 0.017060 Se\n0.096682 0.577643 0.937961 Se\n0.096728 0.573913 0.602728 Se\n0.102221 0.589120 0.269904 Se\n0.899372 0.738474 0.682607 Se\n0.904501 0.742664 0.354984 Se\n0.901153 0.738302 0.013604 Se\n0.740321 0.837281 0.852086 Se\n0.735648 0.835142 0.516625 Se\n0.738989 0.837156 0.184247 Se\n0.419090 0.516147 0.941423 Se\n0.419495 0.519543 0.605594 Se\n0.427854 0.522976 0.269079 Se\n0.098309 0.261151 0.850028 Se\n0.096987 0.258638 0.520940 Se\n0.097897 0.255577 0.179078 Se\n0.904599 0.426410 0.769452 Se\n0.900108 0.417152 0.436531 Se\n0.900584 0.416680 0.106988 Se\n0.332627 0.663041 0.763550 Se\n0.334953 0.671989 0.429116 Se\n0.333353 0.665656 0.095911 Se\n0.512655 0.101994 0.769495 Se\n0.516720 0.098652 0.439980 Se\n0.518276 0.099795 0.105076 Se\n0.665141 0.337110 0.929494 Se\n0.666834 0.333082 0.596083 Se\n0.664757 0.330448 0.263551 Se\n0.839193 0.095509 0.679982 Se\n0.835684 0.095048 0.352827 Se\n0.834797 0.096263 0.020261 Se\n0.163587 0.907528 0.855829 Se\n0.163908 0.902686 0.513728 Se\n0.161904 0.897423 0.185761 Se\n0.479615 0.898119 0.936609 Se\n0.484024 0.902662 0.608649 Se\n0.485187 0.903911 0.271411 Se\n0.580629 0.484279 0.771938 Se\n0.577255 0.480583 0.438905 Se\n0.572433 0.478718 0.105427 Se\n",
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{
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"structure_string": "Ba2 Yb2 Co8 O14\n1.0\n3.162182 -5.477060 0.000000\n3.162182 5.477060 0.000000\n0.000000 0.000000 10.243615\nBa Yb Co O\n2 2 8 14\ndirect\n0.333333 0.666667 0.981264 Ba\n0.666667 0.333333 0.481264 Ba\n0.333333 0.666667 0.362157 Yb\n0.666667 0.333333 0.862157 Yb\n0.849277 0.672722 0.178353 Co\n0.327278 0.176554 0.178353 Co\n0.823446 0.150723 0.178353 Co\n0.672722 0.849277 0.678353 Co\n0.176554 0.327278 0.678353 Co\n0.150723 0.823446 0.678353 Co\n0.000000 0.000000 0.975493 Co\n0.000000 0.000000 0.475493 Co\n0.890000 0.667801 0.993213 O\n0.332199 0.222199 0.993213 O\n0.777801 0.110000 0.993213 O\n0.667801 0.890000 0.493213 O\n0.222199 0.332199 0.493213 O\n0.110000 0.777801 0.493213 O\n0.000000 0.000000 0.760347 O\n0.000000 0.000000 0.260347 O\n0.493096 0.014879 0.235580 O\n0.985121 0.478218 0.235580 O\n0.521782 0.506904 0.235580 O\n0.014879 0.493096 0.735580 O\n0.506904 0.521782 0.735580 O\n0.478218 0.985121 0.735580 O\n",
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{
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{
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{
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{
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},
{
"id": "mp-1113141",
"created_at": "2022-09-04T14:40:33.905467Z",
"structure_string": "Cs2 Tl1 Hg1 F6\n1.0\n0.000000 4.731048 4.731048\n4.731048 0.000000 4.731048\n4.731048 4.731048 0.000000\nCs Tl Hg F\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Cs\n0.250000 0.250000 0.250000 Cs\n0.000000 0.000000 0.000000 Tl\n0.500000 0.500000 0.500000 Hg\n0.748704 0.251296 0.251296 F\n0.251296 0.251296 0.748704 F\n0.251296 0.748704 0.748704 F\n0.251296 0.748704 0.251296 F\n0.748704 0.251296 0.748704 F\n0.748704 0.748704 0.251296 F\n",
"nsites": 10,
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"elements": [
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"Tl",
"Hg",
"F"
],
"chemical_system": "Cs-F-Hg-Tl",
"density": 6.153071898340261,
"density_atomic": 0.04721695121761189,
"volume": 211.78834596736962,
"volume_molar": 12.754192307430781,
"formula_full": "Cs2 Tl1 Hg1 F6",
"formula_reduced": "Cs2TlHgF6",
"formula_anonymous": "ABC2D6",
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"updated_at": "2021-11-28T01:35:06.792000Z",
"spacegroup": 225
},
{
"id": "mp-777729",
"created_at": "2022-09-04T14:40:33.911324Z",
"structure_string": "Li8 Mn7 Fe1 B8 O24\n1.0\n5.246151 0.000000 0.000000\n-2.611662 4.556956 0.000000\n-0.326453 -0.673148 20.992312\nLi Mn Fe B O\n8 7 1 8 24\ndirect\n0.349098 0.321108 0.666170 Li\n0.321147 0.347422 0.916291 Li\n0.349117 0.321033 0.166009 Li\n0.321203 0.349171 0.415994 Li\n0.664754 0.651992 0.791069 Li\n0.651303 0.661724 0.541196 Li\n0.661660 0.651363 0.291100 Li\n0.651627 0.661648 0.041010 Li\n0.996124 0.328961 0.558590 Mn\n0.996212 0.329335 0.058243 Mn\n0.999318 0.678938 0.932680 Mn\n0.997113 0.676620 0.433484 Mn\n0.675223 0.997988 0.684285 Mn\n0.677203 0.997081 0.183410 Mn\n0.328812 0.996232 0.308439 Mn\n0.324921 0.000110 0.808518 Fe\n0.659079 0.003518 0.936374 B\n0.658611 0.002944 0.437114 B\n0.993823 0.331410 0.811867 B\n0.995320 0.334382 0.312078 B\n0.002766 0.659514 0.687865 B\n0.002806 0.658446 0.187023 B\n0.334502 0.995169 0.562225 B\n0.334322 0.995140 0.062015 B\n0.745198 0.068751 0.792677 O\n0.752864 0.070023 0.290994 O\n0.930110 0.254253 0.951739 O\n0.421635 0.033342 0.915883 O\n0.929917 0.253411 0.452179 O\n0.421033 0.033333 0.416521 O\n0.973694 0.581943 0.826305 O\n0.358988 0.268882 0.569517 O\n0.961982 0.577466 0.327363 O\n0.359133 0.268945 0.069268 O\n0.266373 0.348676 0.818237 O\n0.269131 0.359117 0.319443 O\n0.727707 0.630464 0.694692 O\n0.727855 0.629078 0.194285 O\n0.629831 0.728690 0.943681 O\n0.032993 0.421694 0.667065 O\n0.628999 0.728232 0.444353 O\n0.033514 0.421067 0.166505 O\n0.577589 0.962409 0.577639 O\n0.577714 0.962309 0.077354 O\n0.070107 0.752545 0.541125 O\n0.070124 0.752701 0.040943 O\n0.252908 0.930219 0.703277 O\n0.253344 0.930006 0.202109 O\n",
"nsites": 48,
"nelements": 5,
"elements": [
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"Mn",
"Fe",
"B",
"O"
],
"chemical_system": "B-Fe-Li-Mn-O",
"density": 3.197686829428648,
"density_atomic": 0.09564567642329841,
"volume": 501.8522717907993,
"volume_molar": 6.296302128020773,
"formula_full": "Li8 Mn7 Fe1 B8 O24",
"formula_reduced": "Li8Mn7Fe(BO3)8",
"formula_anonymous": "AB7C8D8E24",
"energy": -379.68936631,
"energy_per_atom": -7.910195131458334,
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"energy_uncorrected": -349.26936631,
"band_gap": 2.9645,
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"updated_at": "2021-11-28T01:35:05.501000Z",
"spacegroup": 1
}
]
}