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{
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{
"id": "mp-1103656",
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"structure_string": "Nb4 O4 F6\n1.0\n0.000000 5.252252 0.000000\n5.775739 0.000000 -0.596167\n-2.873793 -2.626125 -5.938603\nNb O F\n4 4 6\ndirect\n0.404141 0.813308 0.319848 Nb\n0.084293 0.686692 0.680152 Nb\n0.595859 0.186692 0.680152 Nb\n0.915707 0.313308 0.319848 Nb\n0.755952 0.859525 0.597272 O\n0.158680 0.640475 0.402728 O\n0.244048 0.140475 0.402728 O\n0.841320 0.359525 0.597272 O\n0.553954 0.471525 0.207531 F\n0.346423 0.028475 0.792469 F\n0.446046 0.528475 0.792469 F\n0.653577 0.971525 0.207531 F\n0.109207 0.750000 0.000000 F\n0.890793 0.250000 0.000000 F\n",
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{
"id": "mp-772934",
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"structure_string": "Li8 Fe12 Cu4 O32\n1.0\n8.392935 -0.001136 0.003740\n-0.001070 8.418456 0.001471\n0.003997 0.001322 8.352250\nLi Fe Cu O\n8 12 4 32\ndirect\n0.120782 0.876528 0.377442 Li\n0.249983 0.751860 0.747329 Li\n0.249068 0.250509 0.247430 Li\n0.378127 0.122214 0.878816 Li\n0.622983 0.622895 0.620756 Li\n0.750490 0.749304 0.250773 Li\n0.750269 0.252508 0.750615 Li\n0.877462 0.378988 0.123096 Li\n0.120027 0.623995 0.124248 Fe\n0.123309 0.376088 0.880304 Fe\n0.124085 0.119823 0.624016 Fe\n0.375651 0.879593 0.123157 Fe\n0.375756 0.623503 0.379573 Fe\n0.379918 0.376562 0.624351 Fe\n0.620402 0.876220 0.876117 Fe\n0.623534 0.124214 0.120067 Fe\n0.625235 0.381147 0.376029 Fe\n0.876028 0.619999 0.876467 Fe\n0.876804 0.875265 0.619843 Fe\n0.880156 0.123735 0.375439 Fe\n0.997356 0.501385 0.498044 Cu\n0.504300 0.496505 0.997699 Cu\n0.495577 0.995435 0.503422 Cu\n0.002664 0.001891 0.003472 Cu\n0.102787 0.126213 0.387104 O\n0.107729 0.894807 0.628007 O\n0.114494 0.614596 0.883818 O\n0.125902 0.392862 0.105054 O\n0.119254 0.143075 0.868594 O\n0.136875 0.361697 0.639273 O\n0.136438 0.619510 0.359901 O\n0.139618 0.860180 0.118846 O\n0.358381 0.136411 0.619234 O\n0.362617 0.382037 0.860356 O\n0.360861 0.635234 0.138542 O\n0.379236 0.856400 0.364720 O\n0.372462 0.610464 0.603043 O\n0.384209 0.387107 0.384092 O\n0.392949 0.105675 0.129044 O\n0.396172 0.872233 0.888678 O\n0.606141 0.373822 0.607364 O\n0.607922 0.606058 0.371350 O\n0.615871 0.884861 0.113927 O\n0.627417 0.111638 0.896439 O\n0.621959 0.360148 0.138059 O\n0.639839 0.137318 0.361488 O\n0.638487 0.879287 0.640958 O\n0.642938 0.633436 0.881555 O\n0.860349 0.363119 0.379582 O\n0.861930 0.121000 0.139332 O\n0.862066 0.860272 0.862815 O\n0.880149 0.641293 0.635702 O\n0.872638 0.890544 0.395219 O\n0.885388 0.114153 0.615498 O\n0.890530 0.396993 0.873319 O\n0.896431 0.627468 0.110661 O\n",
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"spacegroup": 198
},
{
"id": "mp-1194843",
"created_at": "2022-09-04T14:46:26.717684Z",
"structure_string": "Ba4 Mn36 V24 H8 O104\n1.0\n13.026192 -0.000000 -0.000000\n0.000000 13.026192 0.000000\n0.000000 -0.000000 13.026192\nBa Mn V H O\n4 36 24 8 104\ndirect\n0.500000 0.000000 0.000000 Ba\n0.500000 0.500000 0.500000 Ba\n0.000000 0.000000 0.500000 Ba\n0.000000 0.500000 0.000000 Ba\n0.175314 0.824686 0.324686 Mn\n0.824686 0.324686 0.175314 Mn\n0.324686 0.175314 0.824686 Mn\n0.675314 0.675314 0.675314 Mn\n0.824686 0.175314 0.675314 Mn\n0.175314 0.675314 0.824686 Mn\n0.675314 0.824686 0.175314 Mn\n0.324686 0.324686 0.324686 Mn\n0.000000 0.000000 0.000000 Mn\n0.000000 0.500000 0.500000 Mn\n0.500000 0.000000 0.500000 Mn\n0.500000 0.500000 0.000000 Mn\n0.194519 0.994108 0.159704 Mn\n0.805481 0.494108 0.340296 Mn\n0.305481 0.005892 0.659704 Mn\n0.694519 0.505892 0.840296 Mn\n0.159704 0.194519 0.994108 Mn\n0.340296 0.805481 0.494108 Mn\n0.659704 0.305481 0.005892 Mn\n0.840296 0.694519 0.505892 Mn\n0.994108 0.159704 0.194519 Mn\n0.494108 0.340296 0.805481 Mn\n0.005892 0.659704 0.305481 Mn\n0.505892 0.840296 0.694519 Mn\n0.805481 0.005892 0.840296 Mn\n0.194519 0.505892 0.659704 Mn\n0.694519 0.994108 0.340296 Mn\n0.305481 0.494108 0.159704 Mn\n0.840296 0.805481 0.005892 Mn\n0.659704 0.194519 0.505892 Mn\n0.340296 0.694519 0.994108 Mn\n0.159704 0.305481 0.494108 Mn\n0.005892 0.840296 0.805481 Mn\n0.505892 0.659704 0.194519 Mn\n0.994108 0.340296 0.694519 Mn\n0.494108 0.159704 0.305481 Mn\n0.427340 0.907559 0.254556 V\n0.572660 0.407559 0.245444 V\n0.072660 0.092441 0.754556 V\n0.927340 0.592441 0.745444 V\n0.254556 0.427340 0.907559 V\n0.245444 0.572660 0.407559 V\n0.754556 0.072660 0.092441 V\n0.745444 0.927340 0.592441 V\n0.907559 0.254556 0.427340 V\n0.407559 0.245444 0.572660 V\n0.092441 0.754556 0.072660 V\n0.592441 0.745444 0.927340 V\n0.572660 0.092441 0.745444 V\n0.427340 0.592441 0.754556 V\n0.927340 0.907559 0.245444 V\n0.072660 0.407559 0.254556 V\n0.745444 0.572660 0.092441 V\n0.754556 0.427340 0.592441 V\n0.245444 0.927340 0.907559 V\n0.254556 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"formula_full": "Ba4 Mn36 V24 H8 O104",
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{
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"structure_string": "Mn3 Co2 As3 Rh1\n1.0\n0.000000 0.000000 -3.629199\n-6.202644 -0.065212 0.000000\n-3.044848 5.404254 0.000000\nMn Co As Rh\n3 2 3 1\ndirect\n0.500000 0.593559 0.406441 Mn\n0.500000 0.412040 0.001392 Mn\n0.500000 0.998608 0.587960 Mn\n0.000000 0.741791 0.002531 Co\n0.000000 0.997469 0.258209 Co\n0.500000 0.983358 0.016642 As\n0.000000 0.337089 0.319855 As\n0.000000 0.680145 0.662911 As\n0.000000 0.255842 0.744158 Rh\n",
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{
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"structure_string": "Mn4 Zn8 Si4 H8 O24\n1.0\n5.317662 0.000000 0.000000\n0.000000 8.891546 0.000000\n0.000000 1.881637 11.514337\nMn Zn Si H O\n4 8 4 8 24\ndirect\n0.859486 0.010267 0.610667 Mn\n0.359486 0.489733 0.389333 Mn\n0.140514 0.989733 0.389333 Mn\n0.640514 0.510267 0.610667 Mn\n0.610639 0.588787 0.106084 Zn\n0.110639 0.911213 0.893916 Zn\n0.389361 0.411213 0.893916 Zn\n0.889361 0.088787 0.106084 Zn\n0.644596 0.805059 0.330404 Zn\n0.144596 0.694941 0.669596 Zn\n0.355404 0.194941 0.669596 Zn\n0.855404 0.305059 0.330404 Zn\n0.661645 0.692840 0.844986 Si\n0.161645 0.807160 0.155014 Si\n0.338355 0.307160 0.155014 Si\n0.838355 0.192840 0.844986 Si\n0.871539 0.554690 0.384728 H\n0.371539 0.945310 0.615272 H\n0.128461 0.445310 0.615272 H\n0.628461 0.054690 0.384728 H\n0.409054 0.091527 0.075601 H\n0.909054 0.408473 0.924399 H\n0.590946 0.908473 0.924399 H\n0.090946 0.591527 0.075601 H\n0.520292 0.377180 0.248020 O\n0.020292 0.122820 0.751980 O\n0.479708 0.622820 0.751980 O\n0.979708 0.877180 0.248020 O\n0.495742 0.996095 0.664144 O\n0.995742 0.503905 0.335856 O\n0.504258 0.003905 0.335856 O\n0.004258 0.496095 0.664144 O\n0.511313 0.182453 0.092558 O\n0.011313 0.317547 0.907442 O\n0.488687 0.817547 0.907442 O\n0.988687 0.682453 0.092558 O\n0.573560 0.277244 0.800302 O\n0.073560 0.222756 0.199698 O\n0.426440 0.722756 0.199698 O\n0.926440 0.777244 0.800302 O\n0.638250 0.625301 0.441149 O\n0.138250 0.874699 0.558851 O\n0.361750 0.374699 0.558851 O\n0.861750 0.125301 0.441149 O\n0.712890 0.541127 0.945756 O\n0.212890 0.958873 0.054244 O\n0.287110 0.458873 0.054244 O\n0.787110 0.041127 0.945756 O\n",
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{
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"volume_molar": 7.995354424393806,
"formula_full": "Ti12 Ni4 Bi8 Pb8 O48",
"formula_reduced": "Ti3NiBi2(PbO6)2",
"formula_anonymous": "AB2C2D3E12",
"energy": -608.25725957,
"energy_per_atom": -7.6032157446249995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -565.11725957,
"band_gap": 2.6568000000000005,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0003664,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:35.825000Z",
"spacegroup": 1
},
{
"id": "mp-1244594",
"created_at": "2022-09-04T14:46:26.781269Z",
"structure_string": "La8 Mn2 S12 O2\n1.0\n9.498228 -0.007714 -0.003969\n-4.755786 8.226965 0.005207\n-0.002826 0.002666 6.797361\nLa Mn S O\n8 2 12 2\ndirect\n0.392512 0.196604 0.179197 La\n0.333649 0.666796 0.211963 La\n0.197102 0.803530 0.680292 La\n0.666397 0.333211 0.711901 La\n0.803191 0.607093 0.180167 La\n0.196887 0.392976 0.680744 La\n0.607689 0.803699 0.679330 La\n0.802701 0.196943 0.180837 La\n0.001200 0.003049 0.511258 Mn\n0.997132 0.995304 0.015214 Mn\n0.881412 0.118728 0.782175 S\n0.470190 0.939622 0.959792 S\n0.060569 0.530315 0.959775 S\n0.530211 0.469607 0.459808 S\n0.530259 0.060636 0.459759 S\n0.762155 0.881202 0.281256 S\n0.118098 0.236633 0.281193 S\n0.881927 0.763273 0.780937 S\n0.470073 0.530656 0.959950 S\n0.939578 0.469755 0.459691 S\n0.238170 0.118743 0.781018 S\n0.118672 0.881457 0.282377 S\n0.333442 0.666495 0.558125 O\n0.666783 0.333671 0.058183 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"La",
"Mn",
"S",
"O"
],
"chemical_system": "La-Mn-O-S",
"density": 5.122920669346829,
"density_atomic": 0.045205653305273485,
"volume": 530.9070491234394,
"volume_molar": 13.321654084573277,
"formula_full": "La8 Mn2 S12 O2",
"formula_reduced": "La4MnS6O",
"formula_anonymous": "ABC4D6",
"energy": -176.27783739,
"energy_per_atom": -7.34490989125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -165.53183739,
"band_gap": 2.083000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.0003857,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:41.884000Z",
"spacegroup": 36
}
]
}