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{
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"results": [
{
"id": "mp-1183357",
"created_at": "2022-09-04T14:46:10.084065Z",
"structure_string": "Ba6 Sm2\n1.0\n4.243047 -7.349174 0.000000\n4.243047 7.349174 0.000000\n0.000000 0.000000 6.748451\nBa Sm\n6 2\ndirect\n0.827379 0.172621 0.750000 Ba\n0.345242 0.172621 0.750000 Ba\n0.827379 0.654758 0.750000 Ba\n0.172621 0.827379 0.250000 Ba\n0.654758 0.827379 0.250000 Ba\n0.172621 0.345242 0.250000 Ba\n0.666667 0.333333 0.250000 Sm\n0.333333 0.666667 0.750000 Sm\n",
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{
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"structure_string": "Ba2 Zn2 Si2\n1.0\n2.198715 -3.808286 0.000000\n2.198715 3.808286 0.000000\n0.000000 0.000000 9.816708\nBa Zn Si\n2 2 2\ndirect\n0.000000 0.000000 0.500000 Ba\n0.000000 0.000000 0.000000 Ba\n0.333333 0.666667 0.750000 Zn\n0.666667 0.333333 0.250000 Zn\n0.666667 0.333333 0.750000 Si\n0.333333 0.666667 0.250000 Si\n",
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"updated_at": "2021-11-28T01:35:37.028000Z",
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},
{
"id": "mp-1070267",
"created_at": "2022-09-04T14:46:24.810232Z",
"structure_string": "Ba1 Zn2 Si2\n1.0\n-2.257571 2.257571 5.137242\n2.257571 -2.257571 5.137242\n2.257571 2.257571 -5.137242\nBa Zn Si\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Ba\n0.750000 0.250000 0.500000 Zn\n0.250000 0.750000 0.500000 Zn\n0.620958 0.620958 0.000000 Si\n0.379042 0.379042 0.000000 Si\n",
"nsites": 5,
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"formula_full": "Ba1 Zn2 Si2",
"formula_reduced": "Ba(ZnSi)2",
"formula_anonymous": "AB2C2",
"energy": -16.63493394,
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"updated_at": "2021-11-28T01:37:31.736000Z",
"spacegroup": 139
},
{
"id": "mp-14448",
"created_at": "2022-09-04T14:40:07.099812Z",
"structure_string": "Ba4 Si2 Te8\n1.0\n7.686210 0.000000 0.000000\n0.000000 7.652906 0.000000\n0.000000 3.095696 9.232022\nBa Si Te\n4 2 8\ndirect\n0.750000 0.729304 0.071139 Ba\n0.250000 0.270696 0.928861 Ba\n0.750000 0.776322 0.551775 Ba\n0.250000 0.223678 0.448225 Ba\n0.750000 0.210938 0.705562 Si\n0.250000 0.789062 0.294438 Si\n0.006620 0.994496 0.766853 Te\n0.506620 0.005504 0.233147 Te\n0.250000 0.624452 0.564698 Te\n0.750000 0.375548 0.435302 Te\n0.250000 0.595148 0.125762 Te\n0.750000 0.404852 0.874238 Te\n0.493380 0.994496 0.766853 Te\n0.993380 0.005504 0.233147 Te\n",
"nsites": 14,
"nelements": 3,
"elements": [
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"Si",
"Te"
],
"chemical_system": "Ba-Si-Te",
"density": 4.972888203242922,
"density_atomic": 0.025780573847187464,
"volume": 543.0445452061701,
"volume_molar": 23.359219215583856,
"formula_full": "Ba4 Si2 Te8",
"formula_reduced": "Ba2SiTe4",
"formula_anonymous": "AB2C4",
"energy": -61.91336861,
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"updated_at": "2021-11-28T01:34:47.976000Z",
"spacegroup": 11
},
{
"id": "mp-631504",
"created_at": "2022-09-04T14:40:41.589227Z",
"structure_string": "Ba1 Si1 Tc2\n1.0\n0.000000 3.392547 3.392547\n3.392547 0.000000 3.392547\n3.392547 3.392547 0.000000\nBa Si Tc\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Ba\n0.250000 0.250000 0.250000 Si\n0.000000 0.000000 0.000000 Tc\n0.750000 0.750000 0.750000 Tc\n",
"nsites": 4,
"nelements": 3,
"elements": [
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"Si",
"Tc"
],
"chemical_system": "Ba-Si-Tc",
"density": 7.685013803266055,
"density_atomic": 0.05122150991656856,
"volume": 78.0921922550769,
"volume_molar": 11.757054350426372,
"formula_full": "Ba1 Si1 Tc2",
"formula_reduced": "BaSiTc2",
"formula_anonymous": "ABC2",
"energy": -24.05634468,
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"updated_at": "2021-11-28T01:35:07.252000Z",
"spacegroup": 216
},
{
"id": "mp-1227506",
"created_at": "2022-09-04T14:46:31.261189Z",
"structure_string": "Ba4 Sr4 Si16\n1.0\n6.637281 0.000000 0.000000\n0.000000 8.956596 0.000000\n0.000000 0.000000 11.353005\nBa Sr Si\n4 4 16\ndirect\n0.250000 0.017498 0.309136 Ba\n0.250000 0.517498 0.190864 Ba\n0.750000 0.982502 0.690864 Ba\n0.750000 0.482502 0.809136 Ba\n0.250000 0.849043 0.906767 Sr\n0.250000 0.349043 0.593233 Sr\n0.750000 0.150957 0.093233 Sr\n0.750000 0.650957 0.406767 Sr\n0.250000 0.199276 0.036645 Si\n0.250000 0.699276 0.463355 Si\n0.750000 0.800724 0.963355 Si\n0.750000 0.300724 0.536645 Si\n0.250000 0.416630 0.905400 Si\n0.250000 0.916630 0.594600 Si\n0.750000 0.583370 0.094600 Si\n0.750000 0.083370 0.405400 Si\n0.068590 0.190572 0.853418 Si\n0.431410 0.690572 0.646582 Si\n0.568590 0.809428 0.146582 Si\n0.931410 0.309428 0.353418 Si\n0.931410 0.809428 0.146582 Si\n0.568590 0.309428 0.353418 Si\n0.431410 0.190572 0.853418 Si\n0.068590 0.690572 0.646582 Si\n",
"nsites": 24,
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"elements": [
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],
"chemical_system": "Ba-Si-Sr",
"density": 3.3194585323086305,
"density_atomic": 0.03556044792825224,
"volume": 674.9071341402413,
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"formula_full": "Ba4 Sr4 Si16",
"formula_reduced": "BaSrSi4",
"formula_anonymous": "ABC4",
"energy": -107.59377044,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:37:34.839000Z",
"spacegroup": 62
},
{
"id": "mp-1227347",
"created_at": "2022-09-04T14:40:35.950928Z",
"structure_string": "Ba2 Sr2 Si8\n1.0\n4.684370 -4.737780 0.000000\n4.684370 4.737780 0.000000\n0.000000 0.000000 6.670715\nBa Sr Si\n2 2 8\ndirect\n0.125489 0.874511 0.750000 Ba\n0.874511 0.125489 0.250000 Ba\n0.375549 0.375549 0.000000 Sr\n0.624451 0.624451 0.500000 Sr\n0.422051 0.176265 0.453099 Si\n0.577949 0.823735 0.953099 Si\n0.082412 0.662978 0.290885 Si\n0.917588 0.337022 0.790885 Si\n0.823735 0.577949 0.046901 Si\n0.662978 0.082412 0.709115 Si\n0.176265 0.422051 0.546901 Si\n0.337022 0.917588 0.209115 Si\n",
"nsites": 12,
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"elements": [
"Ba",
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],
"chemical_system": "Ba-Si-Sr",
"density": 3.7831434368891936,
"density_atomic": 0.04052777701037998,
"volume": 296.0932201370571,
"volume_molar": 14.8592920812252,
"formula_full": "Ba2 Sr2 Si8",
"formula_reduced": "BaSrSi4",
"formula_anonymous": "ABC4",
"energy": -54.27474927,
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"updated_at": "2021-11-28T01:35:05.585000Z",
"spacegroup": 20
},
{
"id": "mp-1100434",
"created_at": "2022-09-04T14:44:51.751534Z",
"structure_string": "Ba1 Sr1 Si1\n1.0\n4.633164 0.000000 2.674958\n1.544388 4.368189 2.674958\n0.000000 0.000000 5.349917\nBa Sr Si\n1 1 1\ndirect\n0.000000 0.000000 0.000000 Ba\n0.250000 0.250000 0.250000 Sr\n0.500000 0.500000 0.500000 Si\n",
"nsites": 3,
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"elements": [
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"formula_full": "Ba1 Sr1 Si1",
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"formula_anonymous": "ABC",
"energy": -8.54484176,
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"updated_at": "2021-11-28T01:36:41.813000Z",
"spacegroup": 216
},
{
"id": "mp-1200444",
"created_at": "2022-09-04T14:43:04.910225Z",
"structure_string": "Ba32 Si24 Sn4\n1.0\n8.826677 0.000000 0.000000\n0.000000 8.834765 0.000000\n0.000000 0.000000 27.433037\nBa Si Sn\n32 24 4\ndirect\n0.179586 0.550252 0.413840 Ba\n0.320414 0.949748 0.913840 Ba\n0.320414 0.050252 0.586160 Ba\n0.179586 0.449748 0.086160 Ba\n0.820414 0.449748 0.586160 Ba\n0.679586 0.050252 0.086160 Ba\n0.679586 0.949748 0.413840 Ba\n0.820414 0.550252 0.913840 Ba\n0.491517 0.685365 0.185863 Ba\n0.008483 0.814635 0.685863 Ba\n0.008483 0.185365 0.814137 Ba\n0.491517 0.314635 0.314137 Ba\n0.508483 0.314635 0.814137 Ba\n0.991517 0.185365 0.314137 Ba\n0.991517 0.814635 0.185863 Ba\n0.508483 0.685365 0.685863 Ba\n0.493198 0.711785 0.021835 Ba\n0.006802 0.788215 0.521835 Ba\n0.006802 0.211785 0.978165 Ba\n0.493198 0.288215 0.478165 Ba\n0.506802 0.288215 0.978165 Ba\n0.993198 0.211785 0.478165 Ba\n0.993198 0.788215 0.021835 Ba\n0.506802 0.711785 0.521835 Ba\n0.369562 0.825268 0.324828 Ba\n0.130438 0.674732 0.824828 Ba\n0.130438 0.325268 0.675172 Ba\n0.369562 0.174732 0.175172 Ba\n0.630438 0.174732 0.675172 Ba\n0.869562 0.325268 0.175172 Ba\n0.869562 0.674732 0.324828 Ba\n0.630438 0.825268 0.824828 Ba\n0.267545 0.868638 0.107668 Si\n0.232455 0.631362 0.607668 Si\n0.232455 0.368638 0.892332 Si\n0.267545 0.131362 0.392332 Si\n0.732455 0.131362 0.892332 Si\n0.767545 0.368638 0.392332 Si\n0.767545 0.631362 0.107668 Si\n0.732455 0.868638 0.607668 Si\n0.292860 0.059919 0.045960 Si\n0.207140 0.440081 0.545960 Si\n0.207140 0.559919 0.954040 Si\n0.292860 0.940081 0.454040 Si\n0.707140 0.940081 0.954040 Si\n0.792860 0.559919 0.454040 Si\n0.792860 0.440081 0.045960 Si\n0.707140 0.059919 0.545960 Si\n0.076482 0.070062 0.100608 Si\n0.423518 0.429938 0.600608 Si\n0.423518 0.570062 0.899392 Si\n0.076482 0.929938 0.399392 Si\n0.923518 0.929938 0.899392 Si\n0.576482 0.570062 0.399392 Si\n0.576482 0.429938 0.100608 Si\n0.923518 0.070062 0.600608 Si\n0.174025 0.500000 0.250000 Sn\n0.325975 0.000000 0.750000 Sn\n0.825975 0.500000 0.750000 Sn\n0.674025 0.000000 0.250000 Sn\n",
"nsites": 60,
"nelements": 3,
"elements": [
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],
"chemical_system": "Ba-Si-Sn",
"density": 4.302845397912483,
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"volume": 2139.272585191482,
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"formula_full": "Ba32 Si24 Sn4",
"formula_reduced": "Ba8Si6Sn",
"formula_anonymous": "AB6C8",
"energy": -235.0179549,
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"updated_at": "2021-11-28T01:36:05.413000Z",
"spacegroup": 60
},
{
"id": "mp-30186",
"created_at": "2022-09-04T14:42:38.262902Z",
"structure_string": "Ba6 Si46\n1.0\n10.310639 0.000000 0.000000\n0.000000 10.310639 0.000000\n0.000000 0.000000 10.310639\nBa Si\n6 46\ndirect\n0.250000 0.500000 0.000000 Ba\n0.750000 0.500000 0.000000 Ba\n0.500000 0.000000 0.250000 Ba\n0.500000 0.000000 0.750000 Ba\n0.000000 0.750000 0.500000 Ba\n0.000000 0.250000 0.500000 Ba\n0.250000 0.000000 0.500000 Si\n0.750000 0.000000 0.500000 Si\n0.000000 0.500000 0.250000 Si\n0.000000 0.500000 0.750000 Si\n0.500000 0.750000 0.000000 Si\n0.500000 0.250000 0.000000 Si\n0.184250 0.184250 0.184250 Si\n0.684250 0.315750 0.684250 Si\n0.684250 0.684250 0.315750 Si\n0.315750 0.684250 0.684250 Si\n0.815750 0.815750 0.184250 Si\n0.184250 0.815750 0.815750 Si\n0.815750 0.184250 0.815750 Si\n0.315750 0.315750 0.315750 Si\n0.815750 0.815750 0.815750 Si\n0.315750 0.684250 0.315750 Si\n0.315750 0.315750 0.684250 Si\n0.684250 0.315750 0.315750 Si\n0.184250 0.184250 0.815750 Si\n0.815750 0.184250 0.184250 Si\n0.184250 0.815750 0.184250 Si\n0.684250 0.684250 0.684250 Si\n0.000000 0.304430 0.120552 Si\n0.500000 0.379448 0.804430 Si\n0.500000 0.620552 0.195570 Si\n0.620552 0.804430 0.500000 Si\n0.379448 0.804430 0.500000 Si\n0.195570 0.500000 0.620552 Si\n0.804430 0.500000 0.620552 Si\n0.120552 0.000000 0.304430 Si\n0.304430 0.120552 0.000000 Si\n0.695570 0.879448 0.000000 Si\n0.120552 0.000000 0.695570 Si\n0.695570 0.120552 0.000000 Si\n0.879448 0.000000 0.304430 Si\n0.879448 0.000000 0.695570 Si\n0.304430 0.879448 0.000000 Si\n0.000000 0.695570 0.879448 Si\n0.000000 0.304430 0.879448 Si\n0.000000 0.695570 0.120552 Si\n0.804430 0.500000 0.379448 Si\n0.195570 0.500000 0.379448 Si\n0.620552 0.195570 0.500000 Si\n0.379448 0.195570 0.500000 Si\n0.500000 0.620552 0.804430 Si\n0.500000 0.379448 0.195570 Si\n",
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"formula_full": "Ba6 Si46",
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"spacegroup": 223
},
{
"id": "mp-7275",
"created_at": "2022-09-04T14:42:15.596137Z",
"structure_string": "Ba4 Si8\n1.0\n6.771439 0.000000 0.000000\n0.000000 6.771439 0.000000\n0.000000 0.000000 6.771439\nBa Si\n4 8\ndirect\n0.625000 0.375000 0.875000 Ba\n0.375000 0.875000 0.625000 Ba\n0.875000 0.625000 0.375000 Ba\n0.125000 0.125000 0.125000 Ba\n0.831912 0.831912 0.831912 Si\n0.581912 0.918088 0.081912 Si\n0.918088 0.081912 0.581912 Si\n0.081912 0.581912 0.918088 Si\n0.418088 0.418088 0.418088 Si\n0.168088 0.331912 0.668088 Si\n0.668088 0.168088 0.331912 Si\n0.331912 0.668088 0.168088 Si\n",
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"elements": [
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"volume": 310.48663568862327,
"volume_molar": 15.581618535131073,
"formula_full": "Ba4 Si8",
"formula_reduced": "BaSi2",
"formula_anonymous": "AB2",
"energy": -54.67187066,
"energy_per_atom": -4.555989221666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -55.23987066,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:38.547000Z",
"spacegroup": 212
},
{
"id": "mp-1237266",
"created_at": "2022-09-04T14:42:57.769836Z",
"structure_string": "Ba2 Si2\n1.0\n1.738366 -6.533592 0.000000\n1.738366 6.533592 0.000000\n0.000000 0.000000 5.834731\nBa Si\n2 2\ndirect\n0.377432 0.622568 0.250000 Ba\n0.622568 0.377432 0.750000 Ba\n0.112701 0.887299 0.250000 Si\n0.887299 0.112701 0.750000 Si\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Ba",
"Si"
],
"chemical_system": "Ba-Si",
"density": 4.144797854697584,
"density_atomic": 0.03017977010366292,
"volume": 132.53911432262765,
"volume_molar": 19.954230066414897,
"formula_full": "Ba2 Si2",
"formula_reduced": "BaSi",
"formula_anonymous": "AB",
"energy": -14.18166464,
"energy_per_atom": -3.54541616,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -14.32366464,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004011,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:08Z",
"spacegroup": 63
}
]
}