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{
"id": "mp-777767",
"created_at": "2022-09-04T14:48:10.792232Z",
"structure_string": "Li12 Cu8 S12 O48\n1.0\n8.864433 0.000000 0.000000\n0.000000 8.677250 0.000000\n0.000000 8.026214 12.374442\nLi Cu S O\n12 8 12 48\ndirect\n0.926434 0.395607 0.689999 Li\n0.485069 0.698636 0.346151 Li\n0.223888 0.007499 0.173442 Li\n0.723888 0.992501 0.326558 Li\n0.426434 0.604393 0.810001 Li\n0.985069 0.301364 0.153849 Li\n0.014931 0.698636 0.846151 Li\n0.573566 0.395607 0.189999 Li\n0.276112 0.007499 0.673442 Li\n0.776112 0.992501 0.826558 Li\n0.514931 0.301364 0.653849 Li\n0.073566 0.604393 0.310001 Li\n0.961056 0.316521 0.914021 Cu\n0.461056 0.683479 0.585979 Cu\n0.043602 0.856409 0.398118 Cu\n0.543602 0.143591 0.101882 Cu\n0.456398 0.856409 0.898118 Cu\n0.956398 0.143591 0.601882 Cu\n0.538944 0.316521 0.414021 Cu\n0.038944 0.683479 0.085979 Cu\n0.746200 0.570634 0.494730 S\n0.630228 0.265301 0.851322 S\n0.895210 0.959883 0.160254 S\n0.130228 0.734699 0.648678 S\n0.395210 0.040117 0.339746 S\n0.246200 0.429366 0.005270 S\n0.753800 0.570634 0.994730 S\n0.604790 0.959883 0.660254 S\n0.869772 0.265301 0.351322 S\n0.104790 0.040117 0.839746 S\n0.369772 0.734699 0.148678 S\n0.253800 0.429366 0.505270 S\n0.138112 0.573431 0.445668 O\n0.111065 0.134930 0.896898 O\n0.323854 0.441668 0.592498 O\n0.408608 0.845885 0.196539 O\n0.629051 0.537309 0.577851 O\n0.797188 0.307123 0.826123 O\n0.609661 0.153222 0.968969 O\n0.006604 0.861495 0.253936 O\n0.744172 0.969038 0.201230 O\n0.811591 0.758176 0.447693 O\n0.540184 0.434741 0.797144 O\n0.040184 0.565259 0.702856 O\n0.957782 0.151528 0.089866 O\n0.457782 0.848472 0.410134 O\n0.311591 0.241824 0.052307 O\n0.244172 0.030962 0.298770 O\n0.109661 0.846778 0.531031 O\n0.506604 0.138505 0.246064 O\n0.297188 0.692877 0.673877 O\n0.129051 0.462691 0.922149 O\n0.823854 0.558332 0.907502 O\n0.611065 0.865070 0.603102 O\n0.908608 0.154115 0.303461 O\n0.638112 0.426569 0.054332 O\n0.361888 0.573431 0.945668 O\n0.091392 0.845885 0.696539 O\n0.388935 0.134930 0.396898 O\n0.176146 0.441668 0.092498 O\n0.870949 0.537309 0.077851 O\n0.702812 0.307123 0.326123 O\n0.493396 0.861495 0.753936 O\n0.890339 0.153222 0.468969 O\n0.755828 0.969038 0.701230 O\n0.688409 0.758176 0.947693 O\n0.542218 0.151528 0.589866 O\n0.042218 0.848472 0.910134 O\n0.959816 0.434741 0.297144 O\n0.459816 0.565259 0.202856 O\n0.188409 0.241824 0.552307 O\n0.255828 0.030962 0.798770 O\n0.993396 0.138505 0.746064 O\n0.390339 0.846778 0.031031 O\n0.202812 0.692877 0.173877 O\n0.370949 0.462691 0.422149 O\n0.591392 0.154115 0.803461 O\n0.676146 0.558332 0.407502 O\n0.888935 0.865070 0.103102 O\n0.861888 0.426569 0.554332 O\n",
"nsites": 80,
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"elements": [
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],
"chemical_system": "Cu-Li-O-S",
"density": 3.043261469840817,
"density_atomic": 0.08404875615198663,
"volume": 951.8284822125719,
"volume_molar": 7.165056374076581,
"formula_full": "Li12 Cu8 S12 O48",
"formula_reduced": "Li3Cu2(SO4)3",
"formula_anonymous": "A2B3C3D12",
"energy": -491.39518803,
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"energy_uncorrected": -458.41918803,
"band_gap": 3.3870000000000005,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9992955,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:32.485000Z",
"spacegroup": 14
},
{
"id": "mp-1245541",
"created_at": "2022-09-04T14:48:10.809237Z",
"structure_string": "Fe4 Si4 N8\n1.0\n6.172266 0.000000 -0.070342\n0.000000 5.541621 0.000000\n-2.256030 0.000000 4.489518\nFe Si N\n4 4 8\ndirect\n0.381382 0.837816 0.815083 Fe\n0.618618 0.337816 0.684917 Fe\n0.618618 0.162184 0.184917 Fe\n0.381382 0.662184 0.315083 Fe\n0.172756 0.368267 0.681612 Si\n0.827245 0.868267 0.818388 Si\n0.827245 0.631733 0.318388 Si\n0.172756 0.131733 0.181612 Si\n0.150410 0.866222 0.974612 N\n0.849590 0.366222 0.525388 N\n0.849590 0.133778 0.025388 N\n0.150410 0.633778 0.474612 N\n0.314062 0.353973 0.070532 N\n0.685938 0.853973 0.429468 N\n0.685938 0.646027 0.929468 N\n0.314062 0.146027 0.570532 N\n",
"nsites": 16,
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"elements": [
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],
"chemical_system": "Fe-N-Si",
"density": 4.869929064974945,
"density_atomic": 0.10479319848827574,
"volume": 152.6816647531765,
"volume_molar": 5.746690478842248,
"formula_full": "Fe4 Si4 N8",
"formula_reduced": "FeSiN2",
"formula_anonymous": "ABC2",
"energy": -128.6035696,
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"updated_at": "2021-11-28T01:38:30.641000Z",
"spacegroup": 14
},
{
"id": "mp-2480",
"created_at": "2022-09-04T14:48:10.830675Z",
"structure_string": "Os4 Se8\n1.0\n6.015349 0.000000 0.000000\n0.000000 6.015349 0.000000\n0.000000 0.000000 6.015349\nOs Se\n4 8\ndirect\n0.000000 0.500000 0.500000 Os\n0.500000 0.500000 0.000000 Os\n0.500000 0.000000 0.500000 Os\n0.000000 0.000000 0.000000 Os\n0.377600 0.122400 0.877600 Se\n0.122400 0.877600 0.377600 Se\n0.877600 0.377600 0.122400 Se\n0.622400 0.622400 0.622400 Se\n0.377600 0.377600 0.377600 Se\n0.122400 0.622400 0.877600 Se\n0.877600 0.122400 0.622400 Se\n0.622400 0.877600 0.122400 Se\n",
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"elements": [
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],
"chemical_system": "Os-Se",
"density": 10.624120798477175,
"density_atomic": 0.05513136658490587,
"volume": 217.66193626851648,
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"formula_full": "Os4 Se8",
"formula_reduced": "OsSe2",
"formula_anonymous": "AB2",
"energy": -78.78188025,
"energy_per_atom": -6.5651566875,
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"updated_at": "2021-11-28T01:38:26.758000Z",
"spacegroup": 205
},
{
"id": "mp-755647",
"created_at": "2022-09-04T14:48:11.293568Z",
"structure_string": "Ca2 Pt6 O8\n1.0\n5.875153 0.000000 0.000000\n0.000000 5.875153 0.000000\n0.000000 0.000000 5.875153\nCa Pt O\n2 6 8\ndirect\n0.000000 0.000000 0.000000 Ca\n0.500000 0.500000 0.500000 Ca\n0.000000 0.500000 0.250000 Pt\n0.000000 0.500000 0.750000 Pt\n0.250000 0.000000 0.500000 Pt\n0.500000 0.250000 0.000000 Pt\n0.500000 0.750000 0.000000 Pt\n0.750000 0.000000 0.500000 Pt\n0.250000 0.250000 0.250000 O\n0.250000 0.750000 0.250000 O\n0.250000 0.250000 0.750000 O\n0.250000 0.750000 0.750000 O\n0.750000 0.250000 0.250000 O\n0.750000 0.250000 0.750000 O\n0.750000 0.750000 0.250000 O\n0.750000 0.750000 0.750000 O\n",
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"volume": 202.79513995946223,
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"formula_full": "Ca2 Pt6 O8",
"formula_reduced": "CaPt3O4",
"formula_anonymous": "AB3C4",
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"updated_at": "2021-11-28T01:38:33.532000Z",
"spacegroup": 223
},
{
"id": "mp-644419",
"created_at": "2022-09-04T14:48:11.372559Z",
"structure_string": "Li4 H4 S4\n1.0\n3.943035 0.000000 0.000000\n0.000000 6.165266 0.000000\n0.000000 0.000000 7.856314\nLi H S\n4 4 4\ndirect\n0.499273 0.250040 0.248587 Li\n0.499273 0.749960 0.248587 Li\n0.500727 0.749960 0.748587 Li\n0.500727 0.250040 0.748587 Li\n0.013507 0.000000 0.933768 H\n0.986493 0.000000 0.433768 H\n0.875431 0.500000 0.499636 H\n0.124569 0.500000 0.999636 H\n0.002339 0.000000 0.762256 S\n0.997661 0.000000 0.262256 S\n0.533380 0.500000 0.499775 S\n0.466620 0.500000 0.999775 S\n",
"nsites": 12,
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"elements": [
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],
"chemical_system": "H-Li-S",
"density": 1.3916150645167962,
"density_atomic": 0.06283186663312398,
"volume": 190.98589048878878,
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"formula_full": "Li4 H4 S4",
"formula_reduced": "LiHS",
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"energy": -48.97368464,
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"spacegroup": 26
},
{
"id": "mp-1201460",
"created_at": "2022-09-04T14:48:11.375667Z",
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"created_at": "2022-09-04T14:48:10.812019Z",
"structure_string": "Li8 V6 P16 O58\n1.0\n9.754586 0.000000 0.000000\n-4.875029 8.502079 0.000000\n-0.004049 -0.026139 14.070961\nLi V P O\n8 6 16 58\ndirect\n0.688442 0.911247 0.554126 Li\n0.227433 0.322453 0.556512 Li\n0.095051 0.322588 0.060289 Li\n0.225473 0.912929 0.061021 Li\n0.085757 0.776172 0.557044 Li\n0.775140 0.086218 0.942542 Li\n0.907686 0.682369 0.946540 Li\n0.319406 0.093712 0.438176 Li\n0.997439 0.430516 0.257164 V\n0.999997 0.565152 0.746960 V\n0.567512 0.998638 0.751197 V\n0.433512 0.999180 0.246101 V\n0.569919 0.570161 0.248147 V\n0.436383 0.433562 0.754222 V\n0.685051 0.768021 0.843187 P\n0.680457 0.909605 0.340017 P\n0.233996 0.319440 0.341911 P\n0.328082 0.660552 0.129623 P\n0.333429 0.663504 0.629362 P\n0.088244 0.319945 0.841085 P\n0.913354 0.229408 0.658774 P\n0.228938 0.909059 0.841256 P\n0.773396 0.091373 0.159577 P\n0.089729 0.770435 0.342353 P\n0.911934 0.679014 0.160777 P\n0.662750 0.335107 0.371027 P\n0.670861 0.336364 0.870356 P\n0.767590 0.683242 0.657227 P\n0.320591 0.090397 0.660532 P\n0.316660 0.232283 0.157686 P\n0.759827 0.765688 0.571185 O\n0.659234 0.742506 0.328849 O\n0.767407 0.013487 0.068106 O\n0.663446 0.914923 0.840967 O\n0.522680 0.617255 0.823329 O\n0.476211 0.662113 0.175131 O\n0.384685 0.478269 0.324468 O\n0.227656 0.238991 0.074441 O\n0.255681 0.342936 0.834047 O\n0.485635 0.813317 0.668676 O\n0.519505 0.900339 0.320073 O\n0.329798 0.513471 0.671849 O\n0.324675 0.654607 0.023833 O\n0.323554 0.657896 0.523524 O\n0.179488 0.511734 0.172393 O\n0.382322 0.901048 0.821062 O\n0.325533 0.814268 0.167280 O\n0.087523 0.341920 0.335915 O\n0.991385 0.205112 0.754833 O\n0.009580 0.241904 0.574664 O\n0.002982 0.249230 0.932153 O\n0.096283 0.479512 0.820017 O\n0.183363 0.668635 0.671140 O\n0.919981 0.258885 0.165245 O\n0.099818 0.619015 0.322149 O\n0.257160 0.919009 0.336643 O\n0.791961 0.002753 0.250146 O\n0.755744 0.987066 0.430521 O\n0.241466 0.003500 0.570726 O\n0.744844 0.083459 0.660196 O\n0.902719 0.380765 0.677532 O\n0.081238 0.742283 0.833854 O\n0.814922 0.336247 0.326473 O\n0.905627 0.520894 0.179416 O\n0.001009 0.756649 0.071763 O\n0.008472 0.761035 0.432882 O\n0.001003 0.789958 0.251159 O\n0.914670 0.660398 0.659886 O\n0.673807 0.185511 0.832339 O\n0.618943 0.099992 0.178618 O\n0.819084 0.487007 0.826838 O\n0.673854 0.346594 0.975811 O\n0.668829 0.341307 0.476364 O\n0.663507 0.480609 0.323217 O\n0.481735 0.101267 0.678690 O\n0.511480 0.183803 0.332397 O\n0.744386 0.657116 0.163572 O\n0.790411 0.789660 0.750225 O\n0.765276 0.755767 0.929118 O\n0.616251 0.523380 0.677340 O\n0.521894 0.335344 0.824557 O\n0.476345 0.382921 0.175582 O\n0.337969 0.084678 0.157675 O\n0.233019 0.985892 0.932881 O\n0.210480 0.000364 0.750936 O\n0.337524 0.255840 0.662963 O\n0.241355 0.242936 0.432483 O\n0.214149 0.205434 0.254870 O\n",
"nsites": 88,
"nelements": 4,
"elements": [
"Li",
"V",
"P",
"O"
],
"chemical_system": "Li-O-P-V",
"density": 2.539580786257635,
"density_atomic": 0.0754093044120764,
"volume": 1166.9647490596303,
"volume_molar": 7.985938614539967,
"formula_full": "Li8 V6 P16 O58",
"formula_reduced": "Li4V3P8O29",
"formula_anonymous": "A3B4C8D29",
"energy": -669.40473522,
"energy_per_atom": -7.606871991136364,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -619.35873522,
"band_gap": 0.1469,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9999155,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:33.385000Z",
"spacegroup": 1
}
]
}