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{
"id": "mp-1184814",
"created_at": "2022-09-04T14:42:52.320779Z",
"structure_string": "Eu6 Ga2 O12\n1.0\n4.585582 -5.762767 0.000000\n4.585582 5.762767 0.000000\n0.000000 0.000000 5.549014\nEu Ga O\n6 2 12\ndirect\n0.298835 0.085528 0.468523 Eu\n0.914472 0.701165 0.468523 Eu\n0.701165 0.914472 0.968523 Eu\n0.085528 0.298835 0.968523 Eu\n0.393853 0.606147 0.430295 Eu\n0.606147 0.393853 0.930295 Eu\n0.192354 0.807646 0.007899 Ga\n0.807646 0.192354 0.507899 Ga\n0.417598 0.890735 0.179709 O\n0.109265 0.582402 0.179709 O\n0.582402 0.109265 0.679709 O\n0.890735 0.417598 0.679709 O\n0.356507 0.325001 0.201696 O\n0.674999 0.643493 0.201696 O\n0.643493 0.674999 0.701696 O\n0.325001 0.356507 0.701696 O\n0.043748 0.956252 0.144410 O\n0.956252 0.043748 0.644410 O\n0.213176 0.786824 0.674219 O\n0.786824 0.213176 0.174219 O\n",
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{
"id": "mp-1207055",
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"structure_string": "Mn3 Al1 N1\n1.0\n3.769640 0.000000 0.000000\n0.000000 3.769640 0.000000\n0.000000 0.000000 3.769640\nMn Al N\n3 1 1\ndirect\n0.500000 0.000000 0.000000 Mn\n0.000000 0.500000 0.000000 Mn\n0.000000 0.000000 0.500000 Mn\n0.500000 0.500000 0.500000 Al\n0.000000 0.000000 0.000000 N\n",
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"formula_full": "Mn3 Al1 N1",
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"updated_at": "2021-11-28T01:35:50.110000Z",
"spacegroup": 221
},
{
"id": "mp-9178",
"created_at": "2022-09-04T14:42:52.348398Z",
"structure_string": "Cd2 Se4 O10\n1.0\n5.749140 4.140767 0.000000\n-5.749140 4.140767 0.000000\n0.000000 2.910748 5.517716\nCd Se O\n2 4 10\ndirect\n0.587231 0.412769 0.250000 Cd\n0.412769 0.587231 0.750000 Cd\n0.293731 0.013270 0.867617 Se\n0.986730 0.706269 0.632383 Se\n0.706269 0.986730 0.132383 Se\n0.013270 0.293731 0.367617 Se\n0.081867 0.918133 0.750000 O\n0.918133 0.081867 0.250000 O\n0.409848 0.278804 0.670241 O\n0.721196 0.590152 0.829759 O\n0.590152 0.721196 0.329759 O\n0.278804 0.409848 0.170241 O\n0.921521 0.478644 0.268169 O\n0.521356 0.078479 0.231831 O\n0.078479 0.521356 0.731831 O\n0.478644 0.921521 0.768169 O\n",
"nsites": 16,
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"elements": [
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],
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"density": 4.428747557701213,
"density_atomic": 0.06090416111118652,
"volume": 262.7078299426936,
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"formula_full": "Cd2 Se4 O10",
"formula_reduced": "CdSe2O5",
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"spacegroup": 15
},
{
"id": "mp-1175085",
"created_at": "2022-09-04T14:42:52.226318Z",
"structure_string": "Li7 Mn2 Co3 O12\n1.0\n2.983795 0.000000 0.000000\n0.234997 5.983977 0.000000\n0.194468 2.839069 12.170709\nLi Mn Co O\n7 2 3 12\ndirect\n0.001520 0.501356 0.001945 Li\n0.502193 0.348242 0.823476 Li\n0.495757 0.665376 0.169736 Li\n0.004689 0.830042 0.335509 Li\n0.501553 0.987293 0.507249 Li\n0.992800 0.155580 0.659996 Li\n0.011973 0.682907 0.661325 Li\n0.999161 0.998423 0.001659 Mn\n0.489680 0.829071 0.826394 Mn\n0.502431 0.506415 0.506999 Co\n0.002524 0.332100 0.337427 Co\n0.505951 0.168834 0.170283 Co\n0.539794 0.240391 0.005990 O\n0.978706 0.052863 0.837193 O\n0.995040 0.405723 0.175877 O\n0.494732 0.563309 0.347016 O\n0.035829 0.729082 0.498698 O\n0.501099 0.913449 0.676853 O\n0.456949 0.763450 0.991919 O\n0.003505 0.612978 0.831664 O\n0.015350 0.932054 0.162550 O\n0.508186 0.096053 0.327216 O\n0.959577 0.263973 0.493314 O\n0.500999 0.421036 0.649709 O\n",
"nsites": 24,
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"elements": [
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],
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"density_atomic": 0.11044256020806847,
"volume": 217.30753031064432,
"volume_molar": 5.452735565577777,
"formula_full": "Li7 Mn2 Co3 O12",
"formula_reduced": "Li7Mn2(CoO4)3",
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"energy": -156.99650332,
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"updated_at": "2021-11-28T01:35:59.957000Z",
"spacegroup": 1
},
{
"id": "mp-1227332",
"created_at": "2022-09-04T14:42:52.228905Z",
"structure_string": "Bi2 Br1 Cl1 O2\n1.0\n3.947433 0.000000 0.000000\n0.000000 3.947433 0.000000\n0.000000 0.000000 7.848782\nBi Br Cl O\n2 1 1 2\ndirect\n0.500000 0.500000 0.842513 Bi\n0.000000 0.000000 0.166988 Bi\n0.000000 0.000000 0.642190 Br\n0.500000 0.500000 0.339643 Cl\n0.000000 0.500000 0.004333 O\n0.500000 0.000000 0.004333 O\n",
"nsites": 6,
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"elements": [
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"Cl",
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],
"chemical_system": "Bi-Br-Cl-O",
"density": 7.675541676800163,
"density_atomic": 0.04905908554913557,
"volume": 122.30150506965006,
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"formula_full": "Bi2 Br1 Cl1 O2",
"formula_reduced": "Bi2BrClO2",
"formula_anonymous": "ABC2D2",
"energy": -30.85770983,
"energy_per_atom": -5.142951638333334,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:35:58.790000Z",
"spacegroup": 99
},
{
"id": "mp-1102691",
"created_at": "2022-09-04T14:42:52.230916Z",
"structure_string": "Lu4 Al4 Pt4\n1.0\n4.389792 0.000000 0.000000\n0.000000 6.779848 0.000000\n0.000000 0.000000 7.687527\nLu Al Pt\n4 4 4\ndirect\n0.250000 0.031257 0.680038 Lu\n0.250000 0.531257 0.819962 Lu\n0.750000 0.968743 0.319962 Lu\n0.750000 0.468743 0.180038 Lu\n0.250000 0.146402 0.062570 Al\n0.250000 0.646402 0.437430 Al\n0.750000 0.853598 0.937430 Al\n0.750000 0.353598 0.562570 Al\n0.250000 0.271467 0.381864 Pt\n0.250000 0.771467 0.118136 Pt\n0.750000 0.728533 0.618136 Pt\n0.750000 0.228533 0.881864 Pt\n",
"nsites": 12,
"nelements": 3,
"elements": [
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"Al",
"Pt"
],
"chemical_system": "Al-Lu-Pt",
"density": 11.526159768903636,
"density_atomic": 0.05244821254650748,
"volume": 228.7971203853558,
"volume_molar": 11.482070537027319,
"formula_full": "Lu4 Al4 Pt4",
"formula_reduced": "LuAlPt",
"formula_anonymous": "ABC",
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"updated_at": "2021-11-28T01:35:50.030000Z",
"spacegroup": 62
},
{
"id": "mp-1103123",
"created_at": "2022-09-04T14:42:52.232543Z",
"structure_string": "Zr4 Cu4 Ge4\n1.0\n6.579847 0.000000 0.000000\n0.000000 3.988663 0.000000\n0.000000 0.000000 7.459876\nZr Cu Ge\n4 4 4\ndirect\n0.014107 0.250000 0.807893 Zr\n0.514107 0.250000 0.692107 Zr\n0.985893 0.750000 0.192107 Zr\n0.485893 0.750000 0.307893 Zr\n0.162974 0.250000 0.426804 Cu\n0.662974 0.250000 0.073196 Cu\n0.837026 0.750000 0.573196 Cu\n0.337026 0.750000 0.926804 Cu\n0.774419 0.250000 0.393119 Ge\n0.274419 0.250000 0.106881 Ge\n0.225581 0.750000 0.606881 Ge\n0.725581 0.750000 0.893119 Ge\n",
"nsites": 12,
"nelements": 3,
"elements": [
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],
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"density": 7.715141553704176,
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"volume": 195.78289601398302,
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"formula_full": "Zr4 Cu4 Ge4",
"formula_reduced": "ZrCuGe",
"formula_anonymous": "ABC",
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"spacegroup": 62
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{
"id": "mp-1194418",
"created_at": "2022-09-04T14:42:52.235835Z",
"structure_string": "Cs4 Ce4 Si4 S16\n1.0\n6.528292 0.000000 0.000000\n0.000000 6.772325 0.000000\n0.000000 0.000000 18.258094\nCs Ce Si S\n4 4 4 16\ndirect\n0.502287 0.750000 0.215304 Cs\n0.997713 0.750000 0.715304 Cs\n0.497713 0.250000 0.784696 Cs\n0.002287 0.250000 0.284696 Cs\n0.292228 0.750000 0.477814 Ce\n0.207772 0.750000 0.977814 Ce\n0.707772 0.250000 0.522186 Ce\n0.792228 0.250000 0.022186 Ce\n0.787797 0.750000 0.415291 Si\n0.712203 0.750000 0.915291 Si\n0.212203 0.250000 0.584709 Si\n0.287797 0.250000 0.084709 Si\n0.047257 0.750000 0.346116 S\n0.452743 0.750000 0.846116 S\n0.952743 0.250000 0.653884 S\n0.547257 0.250000 0.153884 S\n0.625430 0.750000 0.027928 S\n0.874570 0.750000 0.527928 S\n0.374570 0.250000 0.972072 S\n0.125430 0.250000 0.472072 S\n0.590324 0.502100 0.398023 S\n0.909676 0.997900 0.898023 S\n0.409676 0.002100 0.601977 S\n0.090324 0.497900 0.101977 S\n0.409676 0.497900 0.601977 S\n0.090324 0.002100 0.101977 S\n0.590324 0.997900 0.398023 S\n0.909676 0.502100 0.898023 S\n",
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"volume": 807.2216505420974,
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"formula_full": "Cs4 Ce4 Si4 S16",
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{
"id": "mp-1228055",
"created_at": "2022-09-04T14:42:52.238567Z",
"structure_string": "Ba2 In2 Ga2\n1.0\n2.564860 5.917017 0.000000\n-2.564860 5.917017 0.000000\n0.000000 5.877527 5.970850\nBa In Ga\n2 2 2\ndirect\n0.748782 0.748782 0.699237 Ba\n0.251218 0.251218 0.300763 Ba\n0.574505 0.574505 0.258373 In\n0.425495 0.425495 0.741627 In\n0.067264 0.067264 0.085826 Ga\n0.932736 0.932736 0.914174 Ga\n",
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],
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"density": 5.898264666596626,
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"volume": 181.23106320246129,
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"formula_full": "Ba2 In2 Ga2",
"formula_reduced": "BaInGa",
"formula_anonymous": "ABC",
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"updated_at": "2021-11-28T01:35:55.146000Z",
"spacegroup": 12
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{
"id": "mp-12046",
"created_at": "2022-09-04T14:42:52.241941Z",
"structure_string": "Rb3 Na1 Ru2 O8\n1.0\n3.103765 -5.375879 0.000000\n3.103765 5.375879 0.000000\n0.000000 0.000000 8.064527\nRb Na Ru O\n3 1 2 8\ndirect\n0.666667 0.333333 0.340916 Rb\n0.000000 0.000000 0.000000 Rb\n0.333333 0.666667 0.659084 Rb\n0.000000 0.000000 0.500000 Na\n0.666667 0.333333 0.778822 Ru\n0.333333 0.666667 0.221178 Ru\n0.177990 0.355980 0.307526 O\n0.644020 0.822010 0.307526 O\n0.177990 0.822010 0.307526 O\n0.822010 0.644020 0.692474 O\n0.822010 0.177990 0.692474 O\n0.355980 0.177990 0.692474 O\n0.666667 0.333333 0.998464 O\n0.333333 0.666667 0.001536 O\n",
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"elements": [
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],
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"density": 3.760934837217887,
"density_atomic": 0.05202125475946654,
"volume": 269.1207673619667,
"volume_molar": 11.576308160664126,
"formula_full": "Rb3 Na1 Ru2 O8",
"formula_reduced": "Rb3Na(RuO4)2",
"formula_anonymous": "AB2C3D8",
"energy": -86.29330419,
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{
"id": "mp-769609",
"created_at": "2022-09-04T14:42:52.243518Z",
"structure_string": "Li8 V2 Cr6 O16\n1.0\n5.151052 0.000000 0.000000\n-2.534473 7.448772 0.000000\n-0.870893 -0.902804 7.768925\nLi V Cr O\n8 2 6 16\ndirect\n0.625739 0.623979 0.875129 Li\n0.874114 0.874668 0.623381 Li\n0.750551 0.748875 0.250193 Li\n0.249449 0.251125 0.749807 Li\n0.125886 0.125332 0.376619 Li\n0.000000 0.000000 0.000000 Li\n0.500000 0.500000 0.500000 Li\n0.374261 0.376021 0.124871 Li\n0.437895 0.937921 0.813593 V\n0.562105 0.062079 0.186407 V\n0.311916 0.812199 0.437588 Cr\n0.185938 0.686229 0.063014 Cr\n0.688084 0.187801 0.562412 Cr\n0.062180 0.562672 0.687508 Cr\n0.937820 0.437328 0.312492 Cr\n0.814062 0.313771 0.936986 Cr\n0.046937 0.774349 0.846050 O\n0.448006 0.722970 0.655226 O\n0.926957 0.651479 0.470021 O\n0.828452 0.101297 0.780005 O\n0.302043 0.027190 0.594109 O\n0.171548 0.898703 0.219995 O\n0.697957 0.972810 0.405891 O\n0.677084 0.401631 0.718890 O\n0.551994 0.277030 0.344774 O\n0.574603 0.845423 0.030832 O\n0.073043 0.348521 0.529979 O\n0.425397 0.154577 0.969168 O\n0.953063 0.225651 0.153950 O\n0.801531 0.525970 0.095119 O\n0.322916 0.598369 0.281110 O\n0.198469 0.474030 0.904881 O\n",
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"volume": 298.0859758384776,
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"formula_full": "Li8 V2 Cr6 O16",
"formula_reduced": "Li4VCr3O8",
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"energy": -247.9663984,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:35:58.841000Z",
"spacegroup": 2
},
{
"id": "mp-1215402",
"created_at": "2022-09-04T14:42:52.247873Z",
"structure_string": "Zr1 Ga6 Fe3 Co3\n1.0\n4.978372 0.000000 0.000000\n2.431865 5.985990 0.000000\n2.442968 0.200364 5.998421\nZr Ga Fe Co\n1 6 3 3\ndirect\n0.000000 0.000000 0.000000 Zr\n0.675205 0.828885 0.823902 Ga\n0.324795 0.171115 0.176098 Ga\n0.003127 0.666529 0.337470 Ga\n0.996873 0.333471 0.662530 Ga\n0.661865 0.338462 0.343731 Ga\n0.338135 0.661538 0.656269 Ga\n0.500000 0.000000 0.500000 Fe\n0.000000 0.500000 0.000000 Fe\n0.500000 0.500000 0.000000 Fe\n0.488981 0.247755 0.757828 Co\n0.511019 0.752245 0.242172 Co\n0.000000 0.000000 0.500000 Co\n",
"nsites": 13,
"nelements": 4,
"elements": [
"Zr",
"Ga",
"Fe",
"Co"
],
"chemical_system": "Co-Fe-Ga-Zr",
"density": 7.932208081037102,
"density_atomic": 0.07272489057156688,
"volume": 178.75585508385194,
"volume_molar": 8.280714776839371,
"formula_full": "Zr1 Ga6 Fe3 Co3",
"formula_reduced": "ZrGa6(FeCo)3",
"formula_anonymous": "AB3C3D6",
"energy": -77.39357154,
"energy_per_atom": -5.953351656923076,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -77.39357154,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.7233529,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:55.975000Z",
"spacegroup": 2
}
]
}