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{
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{
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"structure_string": "Sr1 Ca1 Sm1 Sb1 O6\n1.0\n0.000000 -4.233858 -4.233858\n4.233858 0.000000 -4.233858\n4.233858 -4.233858 0.000000\nSr Ca Sm Sb O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Sr\n0.750000 0.750000 0.750000 Ca\n0.500000 0.500000 0.500000 Sm\n0.000000 0.000000 0.000000 Sb\n0.765270 0.234730 0.234730 O\n0.234730 0.765270 0.765270 O\n0.765270 0.234730 0.765270 O\n0.234730 0.765270 0.234730 O\n0.765270 0.765270 0.234730 O\n0.234730 0.234730 0.765270 O\n",
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{
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"structure_string": "Li1 Nb2 P2 O10\n1.0\n4.870675 0.000000 -0.104665\n0.000000 6.463434 0.000000\n-0.198064 0.000000 6.572893\nLi Nb P O\n1 2 2 10\ndirect\n0.093989 0.250000 0.929610 Li\n0.232441 0.750000 0.742952 Nb\n0.773647 0.250000 0.266843 Nb\n0.489152 0.750000 0.254698 P\n0.525281 0.250000 0.750458 P\n0.671471 0.554734 0.262393 O\n0.671471 0.945266 0.262393 O\n0.134876 0.250000 0.236906 O\n0.872771 0.750000 0.736049 O\n0.710062 0.250000 0.948301 O\n0.712883 0.250000 0.573538 O\n0.305958 0.750000 0.439440 O\n0.325955 0.063826 0.755626 O\n0.325955 0.436174 0.755626 O\n0.310338 0.750000 0.053916 O\n",
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{
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{
"id": "mp-676629",
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"structure_string": "Sm2 Th8 O19\n1.0\n3.914378 0.000000 0.000000\n0.000000 3.914378 0.000000\n0.000000 0.000000 27.744819\nSm Th O\n2 8 19\ndirect\n0.000000 0.500000 0.944859 Sm\n0.500000 0.000000 0.055141 Sm\n0.000000 0.500000 0.148884 Th\n0.500000 0.000000 0.249504 Th\n0.000000 0.500000 0.349901 Th\n0.000000 0.500000 0.550008 Th\n0.500000 0.000000 0.449992 Th\n0.500000 0.000000 0.650099 Th\n0.500000 0.000000 0.851116 Th\n0.000000 0.500000 0.750496 Th\n0.000000 0.000000 0.399954 O\n0.500000 0.500000 0.500000 O\n0.000000 0.000000 0.600046 O\n0.500000 0.500000 0.700067 O\n0.000000 0.000000 0.801563 O\n0.500000 0.500000 0.898380 O\n0.000000 0.000000 0.904466 O\n0.500000 0.500000 0.000000 O\n0.500000 0.500000 0.101620 O\n0.000000 0.000000 0.095534 O\n0.000000 0.000000 0.198437 O\n0.500000 0.500000 0.199986 O\n0.500000 0.500000 0.299933 O\n0.000000 0.000000 0.299639 O\n0.500000 0.500000 0.400001 O\n0.000000 0.000000 0.500000 O\n0.500000 0.500000 0.599999 O\n0.000000 0.000000 0.700361 O\n0.500000 0.500000 0.800014 O\n",
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{
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{
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{
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"structure_string": "Na8 Au2\n1.0\n-5.737970 -5.737970 0.000000\n-5.737970 0.000000 -5.737970\n0.000000 -5.737970 -5.737970\nNa Au\n8 2\ndirect\n0.609310 0.609310 0.609310 Na\n0.172071 0.609310 0.609310 Na\n0.609310 0.172071 0.609310 Na\n0.577929 0.140690 0.140690 Na\n0.140690 0.140690 0.140690 Na\n0.609310 0.609310 0.172071 Na\n0.140690 0.577929 0.140690 Na\n0.140690 0.140690 0.577929 Na\n0.000000 0.000000 0.000000 Au\n0.750000 0.750000 0.750000 Au\n",
"nsites": 10,
"nelements": 2,
"elements": [
"Na",
"Au"
],
"chemical_system": "Au-Na",
"density": 2.5395710682124304,
"density_atomic": 0.026466419048401187,
"volume": 377.8372881390651,
"volume_molar": 22.753893335501285,
"formula_full": "Na8 Au2",
"formula_reduced": "Na4Au",
"formula_anonymous": "AB4",
"energy": -16.76443495,
"energy_per_atom": -1.6764434949999998,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -16.76443495,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0008965,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:55.420000Z",
"spacegroup": 227
},
{
"id": "mp-1016262",
"created_at": "2022-09-04T14:40:07.662976Z",
"structure_string": "Mg7 B1\n1.0\n3.083256 -5.340356 0.000000\n3.083256 5.340356 0.000000\n0.000000 0.000000 4.884000\nMg B\n7 1\ndirect\n0.998928 0.499464 0.000000 Mg\n0.500536 0.499464 0.000000 Mg\n0.500536 0.001072 0.000000 Mg\n0.159672 0.319345 0.500000 Mg\n0.159672 0.840328 0.500000 Mg\n0.680655 0.840328 0.500000 Mg\n0.666667 0.333333 0.500000 Mg\n0.000000 0.000000 0.000000 B\n",
"nsites": 8,
"nelements": 2,
"elements": [
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"B"
],
"chemical_system": "B-Mg",
"density": 1.8681538497472334,
"density_atomic": 0.049739858072139036,
"volume": 160.83680794580047,
"volume_molar": 12.107273710483712,
"formula_full": "Mg7 B1",
"formula_reduced": "Mg7B",
"formula_anonymous": "AB7",
"energy": -15.02155716,
"energy_per_atom": -1.877694645,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -15.02155716,
"band_gap": 0.0,
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"total_magnetization": 0.0028733,
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"updated_at": "2021-11-28T01:34:49.941000Z",
"spacegroup": 187
}
]
}