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{
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{
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{
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"structure_string": "Tm4 Ni4 Sn2\n1.0\n7.272591 0.000000 0.000000\n0.000000 7.272591 0.000000\n0.000000 0.000000 3.666728\nTm Ni Sn\n4 4 2\ndirect\n0.673794 0.173794 0.500000 Tm\n0.326206 0.826206 0.500000 Tm\n0.173794 0.326206 0.500000 Tm\n0.826206 0.673794 0.500000 Tm\n0.879040 0.379040 0.000000 Ni\n0.120960 0.620960 0.000000 Ni\n0.379040 0.120960 0.000000 Ni\n0.620960 0.879040 0.000000 Ni\n0.500000 0.500000 0.000000 Sn\n0.000000 0.000000 0.000000 Sn\n",
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{
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{
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"structure_string": "Ti4 In8 O20\n1.0\n3.536449 0.000000 0.000000\n0.000000 7.382413 0.000000\n0.000000 0.000000 15.160670\nTi In O\n4 8 20\ndirect\n0.750000 0.392219 0.078030 Ti\n0.250000 0.607781 0.921970 Ti\n0.750000 0.892219 0.421970 Ti\n0.250000 0.107781 0.578030 Ti\n0.750000 0.401371 0.416501 In\n0.250000 0.598629 0.583499 In\n0.750000 0.901371 0.083499 In\n0.250000 0.098629 0.916501 In\n0.250000 0.175347 0.260756 In\n0.750000 0.824653 0.739244 In\n0.250000 0.675347 0.239244 In\n0.750000 0.324653 0.760756 In\n0.750000 0.263402 0.180491 O\n0.250000 0.736598 0.819509 O\n0.750000 0.763402 0.319509 O\n0.250000 0.236598 0.680491 O\n0.750000 0.154554 0.004870 O\n0.250000 0.845446 0.995130 O\n0.750000 0.654554 0.495130 O\n0.250000 0.345446 0.504870 O\n0.750000 0.130970 0.351377 O\n0.250000 0.869030 0.648623 O\n0.750000 0.630970 0.148623 O\n0.250000 0.369030 0.851377 O\n0.250000 0.442354 0.324498 O\n0.750000 0.557646 0.675502 O\n0.250000 0.942354 0.175502 O\n0.750000 0.057646 0.824498 O\n0.250000 0.428959 0.046522 O\n0.750000 0.571041 0.953478 O\n0.250000 0.928959 0.453478 O\n0.750000 0.071041 0.546522 O\n",
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{
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"structure_string": "Y4 Ge2 O10\n1.0\n2.602038 5.876503 0.000000\n-2.602038 5.876503 0.000000\n0.000000 2.904389 6.752464\nY Ge O\n4 2 10\ndirect\n0.377731 0.327411 0.785569 Y\n0.327411 0.377731 0.285569 Y\n0.672589 0.622269 0.714431 Y\n0.622269 0.672589 0.214431 Y\n0.000000 0.000000 0.500000 Ge\n0.000000 0.000000 0.000000 Ge\n0.218378 0.622641 0.974613 O\n0.622641 0.218378 0.474613 O\n0.005626 0.669360 0.626925 O\n0.330640 0.994374 0.873075 O\n0.669360 0.005626 0.126925 O\n0.994374 0.330640 0.373075 O\n0.377359 0.781622 0.525387 O\n0.843862 0.156138 0.750000 O\n0.781622 0.377359 0.025387 O\n0.156138 0.843862 0.250000 O\n",
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{
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"structure_string": "Er3 Mn3 Ga2 Si1\n1.0\n3.517507 -6.092502 0.000000\n3.517507 6.092502 0.000000\n0.000000 0.000000 3.902599\nEr Mn Ga Si\n3 3 2 1\ndirect\n0.592955 0.000000 0.500000 Er\n0.407045 0.407045 0.500000 Er\n0.000000 0.592955 0.500000 Er\n0.779753 0.779753 0.000000 Mn\n0.220247 0.000000 0.000000 Mn\n0.000000 0.220247 0.000000 Mn\n0.666667 0.333333 0.000000 Ga\n0.333333 0.666667 0.000000 Ga\n0.000000 0.000000 0.500000 Si\n",
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{
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"structure_string": "Na12 Co4 C8 S2 O32\n1.0\n0.000000 6.990956 6.990956\n6.990956 0.000000 6.990956\n6.990956 6.990956 0.000000\nNa Co C S O\n12 4 8 2 32\ndirect\n0.284363 0.715637 0.284363 Na\n0.715637 0.284363 0.284363 Na\n0.715637 0.715637 0.284363 Na\n0.534363 0.965637 0.534363 Na\n0.284363 0.284363 0.715637 Na\n0.284363 0.715637 0.715637 Na\n0.965637 0.965637 0.534363 Na\n0.965637 0.534363 0.534363 Na\n0.715637 0.284363 0.715637 Na\n0.534363 0.965637 0.965637 Na\n0.534363 0.534363 0.965637 Na\n0.965637 0.534363 0.965637 Na\n0.125000 0.625000 0.125000 Co\n0.125000 0.125000 0.125000 Co\n0.625000 0.125000 0.125000 Co\n0.125000 0.125000 0.625000 Co\n0.905778 0.905778 0.282665 C\n0.344222 0.967335 0.344222 C\n0.344222 0.344222 0.344222 C\n0.967335 0.344222 0.344222 C\n0.282665 0.905778 0.905778 C\n0.905778 0.282665 0.905778 C\n0.905778 0.905778 0.905778 C\n0.344222 0.344222 0.967335 C\n0.750000 0.750000 0.750000 S\n0.500000 0.500000 0.500000 S\n0.024869 0.926533 0.284548 O\n0.926533 0.764050 0.284548 O\n0.764050 0.024869 0.284548 O\n0.485950 0.323467 0.225131 O\n0.935535 0.688155 0.688155 O\n0.485950 0.965452 0.323467 O\n0.323467 0.965452 0.225131 O\n0.688155 0.935535 0.688155 O\n0.688155 0.688155 0.688155 O\n0.225131 0.485950 0.323467 O\n0.323467 0.225131 0.485950 O\n0.688155 0.688155 0.935535 O\n0.965452 0.485950 0.225131 O\n0.225131 0.965452 0.485950 O\n0.965452 0.225131 0.323467 O\n0.284548 0.926533 0.764050 O\n0.965452 0.323467 0.485950 O\n0.284548 0.024869 0.926533 O\n0.024869 0.284548 0.764050 O\n0.284548 0.764050 0.024869 O\n0.561845 0.561845 0.314465 O\n0.926533 0.024869 0.764050 O\n0.024869 0.764050 0.926533 O\n0.561845 0.561845 0.561845 O\n0.561845 0.314465 0.561845 O\n0.926533 0.284548 0.024869 O\n0.764050 0.284548 0.926533 O\n0.314465 0.561845 0.561845 O\n0.764050 0.926533 0.024869 O\n0.485950 0.225131 0.965452 O\n0.323467 0.485950 0.965452 O\n0.225131 0.323467 0.965452 O\n",
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"structure_string": "Sr4 Al4 Si2 O14\n1.0\n7.912567 0.000000 0.000000\n0.000000 5.327881 0.000000\n0.000000 0.009029 7.927193\nSr Al Si O\n4 4 2 14\ndirect\n0.840054 0.513110 0.078343 Sr\n0.340054 0.486890 0.921657 Sr\n0.164703 0.509759 0.402152 Sr\n0.664703 0.490241 0.597848 Sr\n0.499867 0.999945 0.250040 Al\n0.999867 0.000055 0.749960 Al\n0.642114 0.966221 0.892245 Al\n0.142114 0.033779 0.107755 Al\n0.358422 0.960016 0.608016 Si\n0.858422 0.039984 0.391984 Si\n0.992664 0.162230 0.254523 O\n0.492664 0.837770 0.745477 O\n0.641153 0.290603 0.887253 O\n0.141153 0.709397 0.112747 O\n0.358103 0.263383 0.604415 O\n0.858103 0.736617 0.395585 O\n0.582723 0.814923 0.085037 O\n0.082723 0.185077 0.914963 O\n0.413756 0.825677 0.426089 O\n0.913756 0.174323 0.573911 O\n0.673889 0.171343 0.341547 O\n0.173889 0.828657 0.658453 O\n0.332550 0.188142 0.173282 O\n0.832550 0.811858 0.826718 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Sr",
"Al",
"Si",
"O"
],
"chemical_system": "Al-O-Si-Sr",
"density": 3.669853093859188,
"density_atomic": 0.07181578189128637,
"volume": 334.188382664006,
"volume_molar": 8.385539503164116,
"formula_full": "Sr4 Al4 Si2 O14",
"formula_reduced": "Sr2Al2SiO7",
"formula_anonymous": "AB2C2D7",
"energy": -185.20507489,
"energy_per_atom": -7.716878120416666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -175.58707489,
"band_gap": 4.2545,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0008049,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:30.369000Z",
"spacegroup": 4
},
{
"id": "mp-1222990",
"created_at": "2022-09-04T14:48:08.628390Z",
"structure_string": "La4 Mg1\n1.0\n-2.694409 -1.906910 1.906910\n-2.694409 1.906910 -1.906910\n2.694409 -8.427043 -8.427043\nLa Mg\n4 1\ndirect\n0.588415 0.588415 0.176830 La\n0.193867 0.193867 0.387734 La\n0.806133 0.806133 0.612266 La\n0.411585 0.411585 0.823170 La\n0.000000 0.000000 0.000000 Mg\n",
"nsites": 5,
"nelements": 2,
"elements": [
"La",
"Mg"
],
"chemical_system": "La-Mg",
"density": 5.560238474124801,
"density_atomic": 0.028869621254595676,
"volume": 173.19243490955267,
"volume_molar": 20.85978443184928,
"formula_full": "La4 Mg1",
"formula_reduced": "La4Mg",
"formula_anonymous": "AB4",
"energy": -21.4623251,
"energy_per_atom": -4.29246502,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -21.4623251,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0010257,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:28.914000Z",
"spacegroup": 139
},
{
"id": "mp-1222097",
"created_at": "2022-09-04T14:48:08.630013Z",
"structure_string": "Mn4 Fe8 Si1 Ge3\n1.0\n13.199073 -2.010355 0.000000\n13.199073 2.010355 0.000000\n12.892875 0.000000 3.468547\nMn Fe Si Ge\n4 8 1 3\ndirect\n0.624369 0.624369 0.624369 Mn\n0.375631 0.375631 0.375631 Mn\n0.874686 0.874686 0.874686 Mn\n0.125314 0.125314 0.125314 Mn\n0.937284 0.937284 0.937284 Fe\n0.687137 0.687137 0.687137 Fe\n0.186103 0.186103 0.186103 Fe\n0.439166 0.439166 0.439166 Fe\n0.560834 0.560834 0.560834 Fe\n0.312863 0.312863 0.312863 Fe\n0.813897 0.813897 0.813897 Fe\n0.062716 0.062716 0.062716 Fe\n0.500000 0.500000 0.500000 Si\n0.750391 0.750391 0.750391 Ge\n0.000000 0.000000 0.000000 Ge\n0.249609 0.249609 0.249609 Ge\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Mn",
"Fe",
"Si",
"Ge"
],
"chemical_system": "Fe-Ge-Mn-Si",
"density": 8.231834312622228,
"density_atomic": 0.08692130100666608,
"volume": 184.07455726845305,
"volume_molar": 6.92826808878316,
"formula_full": "Mn4 Fe8 Si1 Ge3",
"formula_reduced": "Mn4Fe8SiGe3",
"formula_anonymous": "AB3C4D8",
"energy": -126.26625291,
"energy_per_atom": -7.891640806875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -126.33725291,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 12.0059808,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:28.726000Z",
"spacegroup": 166
}
]
}