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{
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{
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"formula_full": "Ba4 Si10 N16",
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},
{
"id": "mp-1192994",
"created_at": "2022-09-04T14:48:24.654073Z",
"structure_string": "Ce6 Al2 V2 S14\n1.0\n5.008917 -8.675699 0.000000\n5.008917 8.675699 0.000000\n0.000000 0.000000 5.998724\nCe Al V S\n6 2 2 14\ndirect\n0.767401 0.140484 0.237018 Ce\n0.373083 0.232599 0.237018 Ce\n0.859516 0.626917 0.237018 Ce\n0.232599 0.859516 0.737018 Ce\n0.626917 0.767401 0.737018 Ce\n0.140484 0.373083 0.737018 Ce\n0.666667 0.333333 0.661138 Al\n0.333333 0.666667 0.161138 Al\n0.000000 0.000000 0.039815 V\n0.000000 0.000000 0.539815 V\n0.860446 0.086261 0.792391 S\n0.225815 0.139554 0.792391 S\n0.913739 0.774185 0.792391 S\n0.139554 0.913739 0.292391 S\n0.774185 0.860446 0.292391 S\n0.086261 0.225815 0.292391 S\n0.902225 0.418237 0.515240 S\n0.516012 0.097775 0.515240 S\n0.581763 0.483988 0.515240 S\n0.097775 0.581763 0.015240 S\n0.483988 0.902225 0.015240 S\n0.418237 0.516012 0.015240 S\n0.666667 0.333333 0.029898 S\n0.333333 0.666667 0.529898 S\n",
"nsites": 24,
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"elements": [
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"chemical_system": "Al-Ce-S-V",
"density": 4.603791084402544,
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"formula_full": "Ce6 Al2 V2 S14",
"formula_reduced": "Ce3AlVS7",
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},
{
"id": "mp-21060",
"created_at": "2022-09-04T14:48:28.481075Z",
"structure_string": "Na4 Fe4 O8\n1.0\n5.435538 0.000000 0.000000\n0.000000 5.793549 0.000000\n0.000000 0.000000 7.262804\nNa Fe O\n4 4 8\ndirect\n0.020278 0.926789 0.621991 Na\n0.020278 0.426789 0.878009 Na\n0.520278 0.573211 0.121991 Na\n0.520278 0.073211 0.378009 Na\n0.507215 0.566935 0.626616 Fe\n0.507215 0.066935 0.873384 Fe\n0.007215 0.433065 0.373384 Fe\n0.007215 0.933065 0.126616 Fe\n0.088751 0.613018 0.160565 O\n0.158354 0.547183 0.591777 O\n0.658354 0.952817 0.091777 O\n0.588751 0.886982 0.660565 O\n0.658354 0.452817 0.408223 O\n0.588751 0.386982 0.839435 O\n0.088751 0.113018 0.339435 O\n0.158354 0.047183 0.908223 O\n",
"nsites": 16,
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"elements": [
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"chemical_system": "Fe-Na-O",
"density": 3.218761984945283,
"density_atomic": 0.06995655875344606,
"volume": 228.7133656243753,
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"formula_full": "Na4 Fe4 O8",
"formula_reduced": "NaFeO2",
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"energy": -106.79899088,
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"updated_at": "2021-11-28T01:39:30.686000Z",
"spacegroup": 33
},
{
"id": "mp-8499",
"created_at": "2022-09-04T14:48:24.658101Z",
"structure_string": "Ho2 Cr2 C3\n1.0\n1.677691 5.216182 0.000000\n-1.677691 5.216182 0.000000\n0.000000 1.527612 5.336265\nHo Cr C\n2 2 3\ndirect\n0.606475 0.606475 0.183450 Ho\n0.393525 0.393525 0.816550 Ho\n0.843636 0.843636 0.389542 Cr\n0.156364 0.156364 0.610458 Cr\n0.283967 0.283967 0.268442 C\n0.716033 0.716033 0.731558 C\n0.000000 0.000000 0.500000 C\n",
"nsites": 7,
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"elements": [
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],
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"density": 8.35427040799044,
"density_atomic": 0.07494901763181668,
"volume": 93.39682121501782,
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"formula_full": "Ho2 Cr2 C3",
"formula_reduced": "Ho2Cr2C3",
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"energy": -58.3743389,
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"updated_at": "2021-11-28T01:39:21.515000Z",
"spacegroup": 12
},
{
"id": "mp-23471",
"created_at": "2022-09-04T14:48:25.491964Z",
"structure_string": "K2 Ru1 Cl6\n1.0\n0.000000 4.951121 4.951121\n4.951121 0.000000 4.951121\n4.951121 4.951121 0.000000\nK Ru Cl\n2 1 6\ndirect\n0.250000 0.250000 0.250000 K\n0.750000 0.750000 0.750000 K\n0.000000 0.000000 0.000000 Ru\n0.762608 0.762608 0.237392 Cl\n0.762608 0.237392 0.762608 Cl\n0.237392 0.762608 0.237392 Cl\n0.237392 0.237392 0.762608 Cl\n0.237392 0.762608 0.762608 Cl\n0.762608 0.237392 0.237392 Cl\n",
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"volume": 242.73959114005504,
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"formula_full": "K2 Ru1 Cl6",
"formula_reduced": "K2RuCl6",
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"energy": -37.03163441,
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"spacegroup": 225
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{
"id": "mp-1190797",
"created_at": "2022-09-04T14:48:25.493995Z",
"structure_string": "Na2 Gd6 Ge2 S14\n1.0\n5.013032 -8.682826 0.000000\n5.013032 8.682826 0.000000\n0.000000 0.000000 5.894748\nNa Gd Ge S\n2 6 2 14\ndirect\n0.000000 0.000000 0.466617 Na\n0.000000 0.000000 0.966617 Na\n0.773593 0.135923 0.754655 Gd\n0.362330 0.226407 0.754655 Gd\n0.864077 0.637670 0.754655 Gd\n0.226407 0.864077 0.254655 Gd\n0.637670 0.773593 0.254655 Gd\n0.135923 0.362330 0.254655 Gd\n0.666667 0.333333 0.334031 Ge\n0.333333 0.666667 0.834031 Ge\n0.666667 0.333333 0.958244 S\n0.333333 0.666667 0.458244 S\n0.738057 0.839190 0.711244 S\n0.101132 0.261943 0.711244 S\n0.160810 0.898868 0.711244 S\n0.261943 0.160810 0.211244 S\n0.898868 0.738057 0.211244 S\n0.839190 0.101132 0.211244 S\n0.579888 0.479464 0.494547 S\n0.899576 0.420112 0.494547 S\n0.520536 0.100424 0.494547 S\n0.420112 0.520536 0.994547 S\n0.100424 0.579888 0.994547 S\n0.479464 0.899576 0.994547 S\n",
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"volume": 513.1647475461807,
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"formula_full": "Na2 Gd6 Ge2 S14",
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"spacegroup": 173
},
{
"id": "mp-1105703",
"created_at": "2022-09-04T14:48:28.485568Z",
"structure_string": "Ce4 Si10 Ir6\n1.0\n-2.948220 5.006178 5.784936\n2.948220 -5.006178 5.784936\n2.948220 5.006178 -5.784936\nCe Si Ir\n4 10 6\ndirect\n0.861826 0.631575 0.230251 Ce\n0.138175 0.368425 0.769749 Ce\n0.401324 0.131575 0.269749 Ce\n0.598676 0.868425 0.730251 Ce\n0.500000 0.750000 0.250000 Si\n0.500000 0.250000 0.750000 Si\n0.226566 0.976566 0.750000 Si\n0.773434 0.523434 0.750000 Si\n0.773434 0.023434 0.250000 Si\n0.226566 0.476566 0.250000 Si\n0.045906 0.892788 0.153118 Si\n0.954094 0.107212 0.846882 Si\n0.739670 0.392788 0.346882 Si\n0.260330 0.607212 0.653118 Si\n0.000000 0.750000 0.750000 Ir\n0.000000 0.250000 0.250000 Ir\n0.247063 0.861041 0.386021 Ir\n0.752937 0.138959 0.613979 Ir\n0.475020 0.361041 0.113979 Ir\n0.524980 0.638959 0.886021 Ir\n",
"nsites": 20,
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"elements": [
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],
"chemical_system": "Ce-Ir-Si",
"density": 9.698057601410076,
"density_atomic": 0.05856056663843638,
"volume": 341.5267499627121,
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"formula_full": "Ce4 Si10 Ir6",
"formula_reduced": "Ce2Si5Ir3",
"formula_anonymous": "A2B3C5",
"energy": -150.10018419,
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{
"id": "mp-17807",
"created_at": "2022-09-04T14:48:25.499852Z",
"structure_string": "Li4 U4 Nb4 O24\n1.0\n6.495315 0.000000 0.000000\n0.000000 7.624484 0.000000\n0.000000 1.932208 10.247193\nLi U Nb O\n4 4 4 24\ndirect\n0.002396 0.179047 0.001827 Li\n0.497604 0.679047 0.001827 Li\n0.997604 0.820953 0.998173 Li\n0.502396 0.320953 0.998173 Li\n0.699066 0.579092 0.693237 U\n0.199066 0.920908 0.306763 U\n0.300934 0.420908 0.306763 U\n0.800934 0.079092 0.693237 U\n0.249129 0.819861 0.724185 Nb\n0.749129 0.680139 0.275815 Nb\n0.750871 0.180139 0.275815 Nb\n0.250871 0.319861 0.724185 Nb\n0.944857 0.784885 0.703422 O\n0.444857 0.715115 0.296578 O\n0.055143 0.215115 0.296578 O\n0.555143 0.284885 0.703422 O\n0.250066 0.775313 0.901234 O\n0.249934 0.275313 0.901234 O\n0.749934 0.224687 0.098766 O\n0.750066 0.724687 0.098766 O\n0.839942 0.033755 0.874585 O\n0.339942 0.466245 0.125415 O\n0.160058 0.966245 0.125415 O\n0.660058 0.533755 0.874585 O\n0.782470 0.124977 0.513277 O\n0.282470 0.375023 0.486723 O\n0.217530 0.875023 0.486723 O\n0.717530 0.624977 0.513277 O\n0.171741 0.079471 0.688209 O\n0.671741 0.420529 0.311791 O\n0.828259 0.920529 0.311791 O\n0.328259 0.579471 0.688209 O\n0.950561 0.370016 0.697156 O\n0.450561 0.129984 0.302844 O\n0.049439 0.629984 0.302844 O\n0.549439 0.870016 0.697156 O\n",
"nsites": 36,
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"elements": [
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],
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"density": 5.678790043077705,
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"volume": 507.476096992919,
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"formula_full": "Li4 U4 Nb4 O24",
"formula_reduced": "LiUNbO6",
"formula_anonymous": "ABCD6",
"energy": -327.7044062,
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{
"id": "mp-1104443",
"created_at": "2022-09-04T14:48:21.339427Z",
"structure_string": "Dy3 Ga8 Ir3\n1.0\n-2.102116 4.944319 6.159752\n2.102116 -4.944319 6.159752\n2.102116 4.944319 -6.159752\nDy Ga Ir\n3 8 3\ndirect\n0.500000 0.500000 0.000000 Dy\n0.168068 0.168068 0.000000 Dy\n0.831932 0.831932 0.000000 Dy\n0.089305 0.374703 0.714602 Ga\n0.910695 0.625297 0.285398 Ga\n0.660102 0.374703 0.285398 Ga\n0.339898 0.625297 0.714602 Ga\n0.796439 0.167950 0.628489 Ga\n0.203561 0.832050 0.371511 Ga\n0.539461 0.167950 0.371511 Ga\n0.460539 0.832050 0.628489 Ga\n0.000000 0.500000 0.500000 Ir\n0.781208 0.000000 0.781208 Ir\n0.218792 0.000000 0.218792 Ir\n",
"nsites": 14,
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"density": 10.517103883313089,
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"volume": 256.08632004283623,
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"formula_full": "Dy3 Ga8 Ir3",
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"energy": -73.79986513,
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{
"id": "mp-1101912",
"created_at": "2022-09-04T14:48:21.349123Z",
"structure_string": "Ba4 Si4 Pt4\n1.0\n6.716685 0.000000 0.000000\n0.000000 6.716685 0.000000\n0.000000 0.000000 6.716685\nBa Si Pt\n4 4 4\ndirect\n0.881907 0.881907 0.881907 Ba\n0.618093 0.118093 0.381907 Ba\n0.118093 0.381907 0.618093 Ba\n0.381907 0.618093 0.118093 Ba\n0.594802 0.594802 0.594802 Si\n0.905198 0.405198 0.094802 Si\n0.405198 0.094802 0.905198 Si\n0.094802 0.905198 0.405198 Si\n0.156056 0.156056 0.156056 Pt\n0.343944 0.843944 0.656056 Pt\n0.843944 0.656056 0.343944 Pt\n0.656056 0.343944 0.843944 Pt\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Ba",
"Si",
"Pt"
],
"chemical_system": "Ba-Pt-Si",
"density": 7.902148700368788,
"density_atomic": 0.0396019255081677,
"volume": 303.01556921834674,
"volume_molar": 15.206686752536726,
"formula_full": "Ba4 Si4 Pt4",
"formula_reduced": "BaSiPt",
"formula_anonymous": "ABC",
"energy": -64.76366748999999,
"energy_per_atom": -5.396972290833332,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -65.04766749,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.000321,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:49.610000Z",
"spacegroup": 198
},
{
"id": "mp-1191015",
"created_at": "2022-09-04T14:48:21.361691Z",
"structure_string": "Li8 Nd8 Sn8\n1.0\n4.776692 -8.273473 0.000000\n4.776692 8.273473 0.000000\n0.000000 0.000000 7.680409\nLi Nd Sn\n8 8 8\ndirect\n0.166539 0.333078 0.288334 Li\n0.166539 0.833461 0.288334 Li\n0.666922 0.833461 0.288334 Li\n0.833461 0.666922 0.788334 Li\n0.833461 0.166539 0.788334 Li\n0.333078 0.166539 0.788334 Li\n0.333333 0.666667 0.660832 Li\n0.666667 0.333333 0.160832 Li\n0.512987 0.025975 0.495554 Nd\n0.512987 0.487013 0.495554 Nd\n0.974025 0.487013 0.495554 Nd\n0.487013 0.974025 0.995554 Nd\n0.487013 0.512987 0.995554 Nd\n0.025975 0.512987 0.995554 Nd\n0.000000 0.000000 0.502906 Nd\n0.000000 0.000000 0.002906 Nd\n0.167309 0.334619 0.728693 Sn\n0.167309 0.832691 0.728693 Sn\n0.665381 0.832691 0.728693 Sn\n0.832691 0.665381 0.228693 Sn\n0.832691 0.167309 0.228693 Sn\n0.334619 0.167309 0.228693 Sn\n0.333333 0.666667 0.269506 Sn\n0.666667 0.333333 0.769506 Sn\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Li",
"Nd",
"Sn"
],
"chemical_system": "Li-Nd-Sn",
"density": 5.906106429099824,
"density_atomic": 0.03953500565617275,
"volume": 607.0569512174279,
"volume_molar": 15.232426706532518,
"formula_full": "Li8 Nd8 Sn8",
"formula_reduced": "LiNdSn",
"formula_anonymous": "ABC",
"energy": -101.39497112,
"energy_per_atom": -4.224790463333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -101.39497112,
"band_gap": 0.0029000000000003,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0042645,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:47.075000Z",
"spacegroup": 186
}
]
}