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{
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{
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{
"id": "mp-673070",
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"structure_string": "Li2 Nb2 P4 O16\n1.0\n7.786058 0.000000 0.000000\n0.000000 5.202573 0.000000\n0.000000 0.533518 7.831045\nLi Nb P O\n2 2 4 16\ndirect\n0.119882 0.339279 0.170914 Li\n0.619882 0.660721 0.829086 Li\n0.008833 0.749706 0.745733 Nb\n0.508833 0.250294 0.254267 Nb\n0.311607 0.790412 0.047703 P\n0.811607 0.209588 0.952297 P\n0.689967 0.716080 0.458878 P\n0.189967 0.283920 0.541122 P\n0.685017 0.474960 0.347246 O\n0.935725 0.180841 0.094975 O\n0.377972 0.236341 0.478347 O\n0.624889 0.273755 0.017205 O\n0.855289 0.447110 0.821572 O\n0.065252 0.308692 0.399317 O\n0.565252 0.691308 0.600683 O\n0.185017 0.525040 0.652754 O\n0.355289 0.552890 0.178428 O\n0.877972 0.763659 0.521653 O\n0.124889 0.726245 0.982795 O\n0.310028 0.036291 0.153683 O\n0.810028 0.963709 0.846317 O\n0.141334 0.054814 0.676386 O\n0.435725 0.819159 0.905025 O\n0.641334 0.945186 0.323614 O\n",
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{
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{
"id": "mp-1096940",
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"structure_string": "Cu1 B1 O2\n1.0\n5.610526 -1.267158 0.000000\n5.610526 1.267158 0.000000\n5.324333 0.000000 2.176043\nCu B O\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Cu\n0.500000 0.500000 0.500000 B\n0.885678 0.885678 0.885678 O\n0.114322 0.114322 0.114322 O\n",
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{
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"structure_string": "Ac1 Y3\n1.0\n5.212991 0.000000 0.000000\n0.000000 5.212991 0.000000\n0.000000 0.000000 5.212991\nAc Y\n1 3\ndirect\n0.000000 0.000000 0.000000 Ac\n0.000000 0.500000 0.500000 Y\n0.500000 0.000000 0.500000 Y\n0.500000 0.500000 0.000000 Y\n",
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{
"id": "mp-1350669",
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"structure_string": "Zn6 Cu6 As8 O32\n1.0\n5.127709 0.000000 0.000000\n0.000000 8.711998 0.000000\n0.000000 5.837317 14.539918\nZn Cu As O\n6 6 8 32\ndirect\n0.521701 0.278679 0.230534 Zn\n0.021701 0.721321 0.269466 Zn\n0.478299 0.721321 0.769466 Zn\n0.978299 0.278679 0.730534 Zn\n0.500000 0.000000 0.500000 Zn\n0.000000 0.000000 0.000000 Zn\n0.495036 0.212442 0.620734 Cu\n0.504964 0.787558 0.379266 Cu\n0.995036 0.787558 0.879266 Cu\n0.004964 0.212442 0.120734 Cu\n0.000000 0.500000 0.500000 Cu\n0.500000 0.500000 0.000000 Cu\n0.992296 0.040966 0.348701 As\n0.505649 0.418929 0.399776 As\n0.005649 0.581071 0.100224 As\n0.994351 0.418929 0.899776 As\n0.007704 0.959034 0.651299 As\n0.494351 0.581071 0.600224 As\n0.507704 0.040966 0.848701 As\n0.492296 0.959034 0.151299 As\n0.399990 0.805425 0.257138 O\n0.934127 0.759933 0.006451 O\n0.403421 0.407767 0.300046 O\n0.391270 0.150096 0.153556 O\n0.596579 0.592233 0.699954 O\n0.100010 0.805425 0.757138 O\n0.903421 0.592233 0.199954 O\n0.678504 0.494438 0.893087 O\n0.674440 0.094547 0.926195 O\n0.600010 0.194575 0.742862 O\n0.108730 0.150096 0.653556 O\n0.321496 0.505562 0.106913 O\n0.307858 0.570497 0.419862 O\n0.325560 0.905453 0.073805 O\n0.672586 0.960736 0.640230 O\n0.172586 0.039264 0.859770 O\n0.807858 0.429503 0.080138 O\n0.096579 0.407767 0.800046 O\n0.174440 0.905453 0.573805 O\n0.178504 0.505562 0.606913 O\n0.827414 0.960736 0.140230 O\n0.327414 0.039264 0.359770 O\n0.065873 0.240067 0.993549 O\n0.434127 0.240067 0.493549 O\n0.692142 0.429503 0.580138 O\n0.899990 0.194575 0.242862 O\n0.608730 0.849904 0.846444 O\n0.825560 0.094547 0.426195 O\n0.565873 0.759933 0.506451 O\n0.821496 0.494438 0.393087 O\n0.192142 0.570497 0.919862 O\n0.891270 0.849904 0.346444 O\n",
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{
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"id": "mp-1211568",
"created_at": "2022-09-04T14:41:36.682959Z",
"structure_string": "La8 Os2\n1.0\n-5.732270 -5.732270 0.000000\n-5.732270 0.000000 -5.732270\n0.000000 -5.732270 -5.732270\nLa Os\n8 2\ndirect\n0.616144 0.616144 0.616144 La\n0.151569 0.616144 0.616144 La\n0.616144 0.151569 0.616144 La\n0.598431 0.133856 0.133856 La\n0.133856 0.133856 0.133856 La\n0.616144 0.616144 0.151569 La\n0.133856 0.598431 0.133856 La\n0.133856 0.133856 0.598431 La\n0.000000 0.000000 0.000000 Os\n0.750000 0.750000 0.750000 Os\n",
"nsites": 10,
"nelements": 2,
"elements": [
"La",
"Os"
],
"chemical_system": "La-Os",
"density": 6.575393855690676,
"density_atomic": 0.02654544985868547,
"volume": 376.7123952780961,
"volume_molar": 22.68615070401454,
"formula_full": "La8 Os2",
"formula_reduced": "La4Os",
"formula_anonymous": "AB4",
"energy": -59.36522764,
"energy_per_atom": -5.936522764,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -59.36522764,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.5791111,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:31.366000Z",
"spacegroup": 227
}
]
}