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{
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"results": [
{
"id": "mp-1105570",
"created_at": "2022-09-04T14:42:12.853820Z",
"structure_string": "Ta6 Mn6 Si6\n1.0\n-3.199235 3.525636 5.495883\n3.199235 -3.525636 5.495883\n3.199235 3.525636 -5.495883\nTa Mn Si\n6 6 6\ndirect\n0.552075 0.097379 0.045304 Ta\n0.447925 0.493229 0.545304 Ta\n0.969252 0.493208 0.023956 Ta\n0.030748 0.054704 0.523956 Ta\n0.751278 0.913775 0.662498 Ta\n0.248722 0.911220 0.162498 Ta\n0.153793 0.743943 0.652105 Mn\n0.846207 0.498311 0.590150 Mn\n0.591839 0.743943 0.090150 Mn\n0.408161 0.498311 0.152105 Mn\n0.500000 0.252523 0.752523 Mn\n0.000000 0.252523 0.252523 Mn\n0.338094 0.828229 0.501159 Si\n0.661906 0.163064 0.490135 Si\n0.827070 0.828229 0.990135 Si\n0.172930 0.163064 0.001159 Si\n0.774128 0.527298 0.253171 Si\n0.225872 0.479043 0.753171 Si\n",
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"spacegroup": 46
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{
"id": "mp-21339",
"created_at": "2022-09-04T14:42:12.855524Z",
"structure_string": "Ce2 Co2 Ge2\n1.0\n4.191045 0.000000 0.000000\n0.000000 4.191045 0.000000\n0.000000 0.000000 6.564840\nCe Co Ge\n2 2 2\ndirect\n0.000000 0.500000 0.692899 Ce\n0.500000 0.000000 0.307101 Ce\n0.000000 0.000000 0.000000 Co\n0.500000 0.500000 0.000000 Co\n0.500000 0.000000 0.801926 Ge\n0.000000 0.500000 0.198074 Ge\n",
"nsites": 6,
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"elements": [
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],
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"density": 7.824969733488121,
"density_atomic": 0.05203343017828502,
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"formula_full": "Ce2 Co2 Ge2",
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"updated_at": "2021-11-28T01:35:40.623000Z",
"spacegroup": 129
},
{
"id": "mp-1227712",
"created_at": "2022-09-04T14:42:12.928708Z",
"structure_string": "Ba1 Sr3 Mn4 O12\n1.0\n2.795860 -4.842571 0.000000\n2.795860 4.842571 0.000000\n0.000000 0.000000 9.335986\nBa Sr Mn O\n1 3 4 12\ndirect\n0.666667 0.333333 0.500000 Ba\n0.333333 0.666667 0.000000 Sr\n0.000000 0.000000 0.752308 Sr\n0.000000 0.000000 0.247692 Sr\n0.666667 0.333333 0.136754 Mn\n0.333333 0.666667 0.361791 Mn\n0.333333 0.666667 0.638209 Mn\n0.666667 0.333333 0.863246 Mn\n0.634101 0.817050 0.500000 O\n0.182950 0.817050 0.500000 O\n0.182950 0.365899 0.500000 O\n0.364340 0.182170 0.000000 O\n0.817830 0.182170 0.000000 O\n0.817830 0.635660 0.000000 O\n0.003901 0.501950 0.753891 O\n0.498050 0.501950 0.753891 O\n0.498050 0.996099 0.753891 O\n0.003901 0.501950 0.246109 O\n0.498050 0.501950 0.246109 O\n0.498050 0.996099 0.246109 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
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"Sr",
"Mn",
"O"
],
"chemical_system": "Ba-Mn-O-Sr",
"density": 5.333191028979653,
"density_atomic": 0.0791130978424664,
"volume": 252.80264008653677,
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"formula_full": "Ba1 Sr3 Mn4 O12",
"formula_reduced": "BaSr3Mn4O12",
"formula_anonymous": "AB3C4D12",
"energy": -152.38139452,
"energy_per_atom": -7.619069725999999,
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"updated_at": "2021-11-28T01:35:40.593000Z",
"spacegroup": 187
},
{
"id": "mp-1235508",
"created_at": "2022-09-04T14:42:13.567402Z",
"structure_string": "Rb2 Li1 Sb2 O4\n1.0\n7.477224 -0.051472 -2.998725\n-3.672030 4.396150 0.125581\n-0.851102 0.300446 6.322951\nRb Li Sb O\n2 1 2 4\ndirect\n0.226835 0.656388 0.397903 Rb\n0.738196 0.484785 0.615428 Rb\n0.081045 0.253822 0.938183 Li\n0.665310 0.858310 0.082664 Sb\n0.381903 0.137130 0.923619 Sb\n0.258512 0.101660 0.132549 O\n0.306870 0.686602 0.911902 O\n0.711108 0.248677 0.168701 O\n0.737364 0.999709 0.818634 O\n",
"nsites": 9,
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"elements": [
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"O"
],
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"density_atomic": 0.045349553781996246,
"volume": 198.45840255153726,
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"formula_full": "Rb2 Li1 Sb2 O4",
"formula_reduced": "Rb2Li(SbO2)2",
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"energy": -47.21732325,
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"updated_at": "2021-11-28T01:35:39.795000Z",
"spacegroup": 1
},
{
"id": "mp-29232",
"created_at": "2022-09-04T14:42:13.659038Z",
"structure_string": "Zr2 Pb6 F20\n1.0\n5.346901 -6.481703 0.000000\n5.346901 6.481703 0.000000\n0.000000 0.000000 6.111798\nZr Pb F\n2 6 20\ndirect\n0.817198 0.182802 0.250000 Zr\n0.182802 0.817198 0.750000 Zr\n0.109115 0.320517 0.750000 Pb\n0.890885 0.679483 0.250000 Pb\n0.320517 0.109115 0.250000 Pb\n0.679483 0.890885 0.750000 Pb\n0.389302 0.610698 0.250000 Pb\n0.610698 0.389302 0.750000 Pb\n0.924035 0.746688 0.750000 F\n0.075965 0.253312 0.250000 F\n0.746688 0.924035 0.250000 F\n0.253312 0.075965 0.750000 F\n0.896358 0.103642 0.546944 F\n0.103642 0.896358 0.046944 F\n0.103642 0.896358 0.453056 F\n0.896358 0.103642 0.953056 F\n0.636307 0.636307 0.000000 F\n0.363693 0.363693 0.500000 F\n0.363693 0.363693 0.000000 F\n0.636307 0.636307 0.500000 F\n0.396023 0.845917 0.959927 F\n0.603977 0.154083 0.459927 F\n0.845917 0.396023 0.040073 F\n0.154083 0.603977 0.540073 F\n0.603977 0.154083 0.040073 F\n0.396023 0.845917 0.540073 F\n0.154083 0.603977 0.959927 F\n0.845917 0.396023 0.459927 F\n",
"nsites": 28,
"nelements": 3,
"elements": [
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"Pb",
"F"
],
"chemical_system": "F-Pb-Zr",
"density": 7.077571238478066,
"density_atomic": 0.06609487314849281,
"volume": 423.6334630235764,
"volume_molar": 9.111358374907972,
"formula_full": "Zr2 Pb6 F20",
"formula_reduced": "ZrPb3F10",
"formula_anonymous": "AB3C10",
"energy": -166.24368383,
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"updated_at": "2021-11-28T01:35:39.485000Z",
"spacegroup": 63
},
{
"id": "mp-770698",
"created_at": "2022-09-04T14:43:12.038977Z",
"structure_string": "Li8 Al4 Fe4 O16\n1.0\n5.137360 0.000000 0.000000\n0.000000 6.479524 0.000000\n0.000000 0.008650 10.827005\nLi Al Fe O\n8 4 4 16\ndirect\n0.321555 0.999701 0.583131 Li\n0.178445 0.999701 0.083131 Li\n0.829821 0.755378 0.664297 Li\n0.670179 0.755378 0.164297 Li\n0.329821 0.244622 0.835703 Li\n0.170179 0.244622 0.335703 Li\n0.821555 0.000299 0.916869 Li\n0.678445 0.000299 0.416869 Li\n0.828142 0.499378 0.909680 Al\n0.671858 0.499378 0.409680 Al\n0.328142 0.500622 0.590320 Al\n0.171858 0.500622 0.090320 Al\n0.330315 0.761361 0.833459 Fe\n0.169685 0.761361 0.333459 Fe\n0.830315 0.238639 0.666541 Fe\n0.669685 0.238639 0.166541 Fe\n0.207496 0.993819 0.903107 O\n0.292504 0.993819 0.403107 O\n0.701418 0.725253 0.844010 O\n0.798582 0.725253 0.344010 O\n0.218360 0.724148 0.664607 O\n0.281640 0.724148 0.164607 O\n0.185757 0.513239 0.921924 O\n0.314243 0.513239 0.421924 O\n0.685757 0.486761 0.578076 O\n0.814243 0.486761 0.078076 O\n0.718360 0.275852 0.835393 O\n0.781640 0.275852 0.335393 O\n0.201418 0.274747 0.655990 O\n0.298582 0.274747 0.155990 O\n0.707496 0.006181 0.596893 O\n0.792504 0.006181 0.096893 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
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"Al",
"Fe",
"O"
],
"chemical_system": "Al-Fe-Li-O",
"density": 2.9617617141053474,
"density_atomic": 0.0887888719197193,
"volume": 360.4055250181983,
"volume_molar": 6.782540007316538,
"formula_full": "Li8 Al4 Fe4 O16",
"formula_reduced": "Li2AlFeO4",
"formula_anonymous": "ABC2D4",
"energy": -220.6923592,
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"updated_at": "2021-11-28T01:36:06.317000Z",
"spacegroup": 14
},
{
"id": "mp-647347",
"created_at": "2022-09-04T14:43:12.040488Z",
"structure_string": "Np4 In2 Pt4\n1.0\n7.695034 0.000000 0.000000\n0.000000 7.695034 0.000000\n0.000000 0.000000 3.650550\nNp In Pt\n4 2 4\ndirect\n0.169140 0.669140 0.500000 Np\n0.330860 0.169140 0.500000 Np\n0.669140 0.830860 0.500000 Np\n0.830860 0.330860 0.500000 Np\n0.000000 0.000000 0.000000 In\n0.500000 0.500000 0.000000 In\n0.869092 0.630908 0.000000 Pt\n0.369092 0.869092 0.000000 Pt\n0.630908 0.130908 0.000000 Pt\n0.130908 0.369092 0.000000 Pt\n",
"nsites": 10,
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"density": 15.040981844519536,
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"volume": 216.162018604763,
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"energy": -86.26105316,
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"spacegroup": 127
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{
"id": "mp-31507",
"created_at": "2022-09-04T14:43:12.049330Z",
"structure_string": "Sb2 Te4 Pb1\n1.0\n14.215289 -2.209064 0.000000\n14.215289 2.209064 0.000000\n13.871999 0.000000 3.810780\nSb Te Pb\n2 4 1\ndirect\n0.573101 0.573101 0.573101 Sb\n0.426899 0.426899 0.426899 Sb\n0.714220 0.714220 0.714220 Te\n0.132396 0.132396 0.132396 Te\n0.867604 0.867604 0.867604 Te\n0.285780 0.285780 0.285780 Te\n0.000000 0.000000 0.000000 Pb\n",
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],
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"volume": 239.33590970151954,
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"formula_full": "Sb2 Te4 Pb1",
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{
"id": "mp-17042",
"created_at": "2022-09-04T14:43:12.119339Z",
"structure_string": "Sc2 P7 Ru12\n1.0\n4.680927 -8.107603 0.000000\n4.680927 8.107603 0.000000\n0.000000 0.000000 3.917577\nSc P Ru\n2 7 12\ndirect\n0.666667 0.333333 0.500000 Sc\n0.333333 0.666667 0.000000 Sc\n0.597517 0.717909 0.500000 P\n0.000000 0.000000 0.000000 P\n0.282091 0.879608 0.500000 P\n0.120392 0.402483 0.500000 P\n0.882210 0.573010 0.000000 P\n0.426990 0.309200 0.000000 P\n0.690800 0.117790 0.000000 P\n0.553759 0.946630 0.500000 Ru\n0.392872 0.446241 0.500000 Ru\n0.913639 0.122708 0.500000 Ru\n0.209069 0.086361 0.500000 Ru\n0.877292 0.790931 0.500000 Ru\n0.726008 0.890696 0.000000 Ru\n0.109304 0.835311 0.000000 Ru\n0.164689 0.273992 0.000000 Ru\n0.427483 0.068545 0.000000 Ru\n0.931455 0.358939 0.000000 Ru\n0.641061 0.572517 0.000000 Ru\n0.053370 0.607128 0.500000 Ru\n",
"nsites": 21,
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"density": 8.48589008183475,
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"volume": 297.3526956378904,
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"formula_full": "Sc2 P7 Ru12",
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"energy": -177.01042132,
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{
"id": "mp-1173615",
"created_at": "2022-09-04T14:42:12.870741Z",
"structure_string": "Na2 Mg2 Ti6 O14 F2\n1.0\n3.750378 0.000000 0.000000\n0.000000 10.813117 0.000000\n0.000000 0.000000 8.904962\nNa Mg Ti O F\n2 2 6 14 2\ndirect\n0.750000 0.365869 0.321860 Na\n0.750000 0.865869 0.178140 Na\n0.750000 0.170865 0.566171 Mg\n0.750000 0.670865 0.933829 Mg\n0.250000 0.097714 0.282847 Ti\n0.250000 0.823333 0.485894 Ti\n0.250000 0.323333 0.014106 Ti\n0.250000 0.597714 0.217153 Ti\n0.750000 0.412930 0.754011 Ti\n0.750000 0.912930 0.745989 Ti\n0.250000 0.929566 0.298695 O\n0.250000 0.860375 0.693200 O\n0.250000 0.665520 0.406209 O\n0.250000 0.165520 0.093791 O\n0.250000 0.360375 0.806800 O\n0.250000 0.429566 0.201305 O\n0.750000 0.135757 0.321145 O\n0.750000 0.073666 0.747860 O\n0.750000 0.365913 0.994419 O\n0.750000 0.350495 0.568618 O\n0.750000 0.635757 0.178855 O\n0.750000 0.573666 0.752140 O\n0.750000 0.865913 0.505581 O\n0.750000 0.850495 0.931382 O\n0.250000 0.644597 0.993940 F\n0.250000 0.144597 0.506060 F\n",
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{
"id": "mp-1227514",
"created_at": "2022-09-04T14:42:12.872344Z",
"structure_string": "Ca4 Ga4 Ge2 O14\n1.0\n7.979943 0.000000 0.000000\n0.000000 5.257897 0.000000\n0.000000 0.002116 7.995302\nCa Ga Ge O\n4 4 2 14\ndirect\n0.658175 0.484315 0.575472 Ca\n0.158175 0.515685 0.424528 Ca\n0.335704 0.486176 0.896289 Ca\n0.835704 0.513824 0.103711 Ca\n0.500527 0.999933 0.252803 Ga\n0.000527 0.000067 0.747197 Ga\n0.855147 0.032900 0.395360 Ga\n0.355147 0.967100 0.604640 Ga\n0.143718 0.042342 0.106335 Ge\n0.643718 0.957658 0.893665 Ge\n0.505667 0.801302 0.751873 O\n0.005667 0.198698 0.248127 O\n0.860247 0.690886 0.386350 O\n0.360247 0.309114 0.613650 O\n0.141270 0.712486 0.105101 O\n0.641270 0.287514 0.894899 O\n0.592013 0.795720 0.084024 O\n0.092013 0.204280 0.915976 O\n0.408849 0.787691 0.410291 O\n0.908849 0.212309 0.589709 O\n0.662619 0.214711 0.334255 O\n0.162619 0.785289 0.665745 O\n0.336064 0.201640 0.152081 O\n0.836064 0.798360 0.847919 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Ca",
"Ga",
"Ge",
"O"
],
"chemical_system": "Ca-Ga-Ge-O",
"density": 4.001928072480699,
"density_atomic": 0.07154256481368963,
"volume": 335.46462951811327,
"volume_molar": 8.417563412330537,
"formula_full": "Ca4 Ga4 Ge2 O14",
"formula_reduced": "Ca2Ga2GeO7",
"formula_anonymous": "AB2C2D7",
"energy": -163.04824122,
"energy_per_atom": -6.7936767174999995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -153.43024122,
"band_gap": 3.1220000000000003,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0006605,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:37.803000Z",
"spacegroup": 4
},
{
"id": "mp-1224779",
"created_at": "2022-09-04T14:42:12.879056Z",
"structure_string": "Gd1 Al1 Ni4\n1.0\n2.523990 -4.223318 0.000000\n2.523990 4.223318 0.000000\n0.000000 0.000000 4.021186\nGd Al Ni\n1 1 4\ndirect\n0.500000 0.500000 0.000000 Gd\n0.000000 0.000000 0.500000 Al\n0.166818 0.833182 0.000000 Ni\n0.833182 0.166818 0.000000 Ni\n0.000000 0.500000 0.500000 Ni\n0.500000 0.000000 0.500000 Ni\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Gd",
"Al",
"Ni"
],
"chemical_system": "Al-Gd-Ni",
"density": 8.116015648612658,
"density_atomic": 0.06998833784211526,
"volume": 85.72856828712281,
"volume_molar": 8.604491756305427,
"formula_full": "Gd1 Al1 Ni4",
"formula_reduced": "GdAlNi4",
"formula_anonymous": "ABC4",
"energy": -44.03400984,
"energy_per_atom": -7.33900164,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -44.03400984,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.8184057,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:36.472000Z",
"spacegroup": 65
}
]
}