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{
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{
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{
"id": "mp-974887",
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"structure_string": "Li2 Nd2 Sn4\n1.0\n2.255122 -9.584691 0.000000\n2.255122 9.584691 0.000000\n0.000000 0.000000 4.554099\nLi Nd Sn\n2 2 4\ndirect\n0.675822 0.324178 0.250000 Li\n0.324178 0.675822 0.750000 Li\n0.893629 0.106371 0.250000 Nd\n0.106371 0.893629 0.750000 Nd\n0.250484 0.749516 0.250000 Sn\n0.749516 0.250484 0.750000 Sn\n0.543879 0.456121 0.250000 Sn\n0.456121 0.543879 0.750000 Sn\n",
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{
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{
"id": "mp-1094463",
"created_at": "2022-09-04T14:47:21.457517Z",
"structure_string": "Mg2 Zn4\n1.0\n2.486394 -4.306560 0.000000\n2.486394 4.306560 0.000000\n0.000000 0.000000 4.772897\nMg Zn\n2 4\ndirect\n0.666667 0.333333 0.500000 Mg\n0.333333 0.666667 0.500000 Mg\n0.000000 0.319620 0.000000 Zn\n0.680380 0.680380 0.000000 Zn\n0.319620 0.000000 0.000000 Zn\n0.000000 0.000000 0.500000 Zn\n",
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{
"id": "mp-1193673",
"created_at": "2022-09-04T14:47:21.498744Z",
"structure_string": "Na12 Sb4 S12\n1.0\n8.719655 0.000000 0.000000\n0.000000 8.719655 0.000000\n0.000000 0.000000 8.719655\nNa Sb S\n12 4 12\ndirect\n0.440129 0.940129 0.559871 Na\n0.940129 0.559871 0.440129 Na\n0.559871 0.440129 0.940129 Na\n0.059871 0.059871 0.059871 Na\n0.931605 0.431605 0.068395 Na\n0.431605 0.068395 0.931605 Na\n0.068395 0.931605 0.431605 Na\n0.568395 0.568395 0.568395 Na\n0.674935 0.174935 0.325065 Na\n0.174935 0.325065 0.674935 Na\n0.325065 0.674935 0.174935 Na\n0.825065 0.825065 0.825065 Na\n0.214205 0.714205 0.785795 Sb\n0.714205 0.785795 0.214205 Sb\n0.785795 0.214205 0.714205 Sb\n0.285795 0.285795 0.285795 Sb\n0.140992 0.984887 0.749895 S\n0.250105 0.640992 0.515113 S\n0.484887 0.750105 0.859008 S\n0.640992 0.515113 0.250105 S\n0.750105 0.859008 0.484887 S\n0.984887 0.749895 0.140992 S\n0.859008 0.484887 0.750105 S\n0.749895 0.140992 0.984887 S\n0.515113 0.250105 0.640992 S\n0.359008 0.015113 0.249895 S\n0.249895 0.359008 0.015113 S\n0.015113 0.249895 0.359008 S\n",
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{
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"structure_string": "Mg2 Ge2 As4\n1.0\n-3.010508 3.010508 5.656759\n3.010508 -3.010508 5.656759\n3.010508 3.010508 -5.656759\nMg Ge As\n2 2 4\ndirect\n0.750000 0.250000 0.500000 Mg\n0.000000 0.000000 0.000000 Mg\n0.500000 0.500000 0.000000 Ge\n0.250000 0.750000 0.500000 Ge\n0.875000 0.398416 0.023416 As\n0.601584 0.625000 0.476584 As\n0.375000 0.851584 0.976584 As\n0.148416 0.125000 0.523416 As\n",
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{
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{
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"id": "mp-29383",
"created_at": "2022-09-04T14:47:21.763959Z",
"structure_string": "K16 Ga16 Sb32\n1.0\n3.911412 -9.177546 0.000000\n3.911412 9.177546 0.000000\n0.000000 0.000000 30.083932\nK Ga Sb\n16 16 32\ndirect\n0.280753 0.280753 0.000000 K\n0.219247 0.219247 0.500000 K\n0.719247 0.719247 0.000000 K\n0.780753 0.780753 0.500000 K\n0.343105 0.656895 0.193737 K\n0.656895 0.343105 0.806263 K\n0.156895 0.843105 0.693737 K\n0.843105 0.156895 0.306263 K\n0.201904 0.798096 0.010975 K\n0.798096 0.201904 0.989025 K\n0.298096 0.701904 0.510975 K\n0.701904 0.298096 0.489025 K\n0.651943 0.848057 0.750000 K\n0.848057 0.651943 0.250000 K\n0.348057 0.151943 0.250000 K\n0.151943 0.348057 0.750000 K\n0.449931 0.994421 0.375053 Ga\n0.994421 0.449931 0.624947 Ga\n0.050069 0.505579 0.875053 Ga\n0.505579 0.050069 0.124947 Ga\n0.550069 0.005579 0.624947 Ga\n0.005579 0.550069 0.375053 Ga\n0.949931 0.494421 0.124947 Ga\n0.494421 0.949931 0.875053 Ga\n0.734136 0.811314 0.129653 Ga\n0.811314 0.734136 0.870347 Ga\n0.765864 0.688686 0.629653 Ga\n0.688686 0.765864 0.370347 Ga\n0.265864 0.188686 0.870347 Ga\n0.188686 0.265864 0.129653 Ga\n0.234136 0.311314 0.370347 Ga\n0.311314 0.234136 0.629653 Ga\n0.848463 0.151537 0.846255 Sb\n0.151537 0.848463 0.153745 Sb\n0.651537 0.348463 0.346255 Sb\n0.348463 0.651537 0.653745 Sb\n0.264945 0.735055 0.307524 Sb\n0.735055 0.264945 0.692476 Sb\n0.235055 0.764945 0.807524 Sb\n0.764945 0.235055 0.192476 Sb\n0.453218 0.546782 0.584925 Sb\n0.546782 0.453218 0.415075 Sb\n0.046782 0.953218 0.084925 Sb\n0.953218 0.046782 0.915075 Sb\n0.138328 0.861672 0.420570 Sb\n0.861672 0.138328 0.579430 Sb\n0.361672 0.638328 0.920570 Sb\n0.638328 0.361672 0.079430 Sb\n0.956723 0.043277 0.654914 Sb\n0.043277 0.956723 0.345086 Sb\n0.543277 0.456723 0.154914 Sb\n0.456723 0.543277 0.845086 Sb\n0.420931 0.579069 0.304942 Sb\n0.579069 0.420931 0.695058 Sb\n0.079069 0.920931 0.804942 Sb\n0.920931 0.079069 0.195058 Sb\n0.336336 0.031276 0.576105 Sb\n0.031276 0.336336 0.423895 Sb\n0.163664 0.468724 0.076105 Sb\n0.468724 0.163664 0.923895 Sb\n0.663664 0.968724 0.423895 Sb\n0.968724 0.663664 0.576105 Sb\n0.836336 0.531276 0.923895 Sb\n0.531276 0.836336 0.076105 Sb\n",
"nsites": 64,
"nelements": 3,
"elements": [
"K",
"Ga",
"Sb"
],
"chemical_system": "Ga-K-Sb",
"density": 4.334189590028795,
"density_atomic": 0.02963160980640087,
"volume": 2159.8556547601083,
"volume_molar": 20.32336683476146,
"formula_full": "K16 Ga16 Sb32",
"formula_reduced": "KGaSb2",
"formula_anonymous": "ABC2",
"energy": -225.1924423,
"energy_per_atom": -3.5186319109375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -219.0484423,
"band_gap": 0.6920999999999999,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0173564,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:03.821000Z",
"spacegroup": 64
},
{
"id": "mp-675581",
"created_at": "2022-09-04T14:47:21.766022Z",
"structure_string": "Cr2 H1 O4\n1.0\n3.010458 0.000000 0.000000\n0.000000 4.309254 0.000000\n0.000000 0.212638 4.806225\nCr H O\n2 1 4\ndirect\n0.000000 0.000000 0.000000 Cr\n0.500000 0.500000 0.500000 Cr\n0.500000 0.500000 0.000000 H\n0.000000 0.261381 0.665029 O\n0.500000 0.260924 0.143255 O\n0.500000 0.739076 0.856745 O\n0.000000 0.738619 0.334971 O\n",
"nsites": 7,
"nelements": 3,
"elements": [
"Cr",
"H",
"O"
],
"chemical_system": "Cr-H-O",
"density": 4.5008157043416785,
"density_atomic": 0.11226885046516967,
"volume": 62.35033111140372,
"volume_molar": 5.364035291221148,
"formula_full": "Cr2 H1 O4",
"formula_reduced": "Cr2HO4",
"formula_anonymous": "AB2C4",
"energy": -56.36990341,
"energy_per_atom": -8.052843344285714,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -49.62390341,
"band_gap": 0.0001999999999999,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 5.0000038,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:00.242000Z",
"spacegroup": 10
}
]
}