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{
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{
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"formula_full": "Sr1 Nd1 Mn1 O4",
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{
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"structure_string": "Cu8 O12\n1.0\n7.103053 0.000000 0.000000\n0.000000 5.343833 0.000000\n0.000000 4.388211 5.760473\nCu O\n8 12\ndirect\n0.012877 0.120618 0.136885 Cu\n0.487123 0.120618 0.636885 Cu\n0.255588 0.506856 0.235589 Cu\n0.755588 0.493144 0.264411 Cu\n0.244412 0.506856 0.735589 Cu\n0.744412 0.493144 0.764411 Cu\n0.512877 0.879382 0.363115 Cu\n0.987123 0.879382 0.863115 Cu\n0.077144 0.997335 0.440793 O\n0.818690 0.488258 0.016049 O\n0.422856 0.997335 0.940793 O\n0.506407 0.280711 0.312144 O\n0.006407 0.719289 0.187856 O\n0.681310 0.488258 0.516049 O\n0.318690 0.511742 0.483951 O\n0.993593 0.280711 0.812144 O\n0.493593 0.719289 0.687856 O\n0.577144 0.002665 0.059207 O\n0.181310 0.511742 0.983951 O\n0.922856 0.002665 0.559207 O\n",
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{
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"structure_string": "Sr1 Mg30 Mn1 O32\n1.0\n8.636140 0.000000 0.000000\n0.000000 8.636140 0.000000\n0.000000 0.000000 8.600862\nSr Mg Mn O\n1 30 1 32\ndirect\n0.000000 0.000000 0.500000 Sr\n0.500000 0.000000 0.000000 Mg\n0.500000 0.000000 0.500000 Mg\n0.000000 0.500000 0.000000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.256840 0.000000 0.245105 Mg\n0.256840 0.000000 0.754895 Mg\n0.743160 0.000000 0.245105 Mg\n0.743160 0.000000 0.754895 Mg\n0.250329 0.500000 0.249463 Mg\n0.250329 0.500000 0.750537 Mg\n0.749671 0.500000 0.249463 Mg\n0.749671 0.500000 0.750537 Mg\n0.000000 0.256840 0.245105 Mg\n0.000000 0.256840 0.754895 Mg\n0.500000 0.250329 0.249463 Mg\n0.500000 0.250329 0.750537 Mg\n0.000000 0.743160 0.245105 Mg\n0.000000 0.743160 0.754895 Mg\n0.500000 0.749671 0.249463 Mg\n0.500000 0.749671 0.750537 Mg\n0.249841 0.249841 0.000000 Mg\n0.254928 0.254928 0.500000 Mg\n0.750159 0.249841 0.000000 Mg\n0.745072 0.254928 0.500000 Mg\n0.249841 0.750159 0.000000 Mg\n0.254928 0.745072 0.500000 Mg\n0.750159 0.750159 0.000000 Mg\n0.745072 0.745072 0.500000 Mg\n0.000000 0.000000 0.000000 Mn\n0.000000 0.261637 0.000000 O\n0.000000 0.269923 0.500000 O\n0.500000 0.251397 0.000000 O\n0.500000 0.253450 0.500000 O\n0.000000 0.738363 0.000000 O\n0.000000 0.730077 0.500000 O\n0.500000 0.748603 0.000000 O\n0.500000 0.746550 0.500000 O\n0.248946 0.248946 0.250480 O\n0.248946 0.248946 0.749520 O\n0.751054 0.248946 0.250480 O\n0.751054 0.248946 0.749520 O\n0.248946 0.751054 0.250480 O\n0.248946 0.751054 0.749520 O\n0.751054 0.751054 0.250480 O\n0.751054 0.751054 0.749520 O\n0.000000 0.000000 0.233948 O\n0.000000 0.000000 0.766052 O\n0.500000 0.000000 0.247791 O\n0.500000 0.000000 0.752209 O\n0.000000 0.500000 0.247791 O\n0.000000 0.500000 0.752209 O\n0.500000 0.500000 0.249819 O\n0.500000 0.500000 0.750181 O\n0.261637 0.000000 0.000000 O\n0.269923 0.000000 0.500000 O\n0.738363 0.000000 0.000000 O\n0.730077 0.000000 0.500000 O\n0.251397 0.500000 0.000000 O\n0.253450 0.500000 0.500000 O\n0.748603 0.500000 0.000000 O\n0.746550 0.500000 0.500000 O\n",
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"density_atomic": 0.0997696954187809,
"volume": 641.4773517285137,
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"formula_full": "Sr1 Mg30 Mn1 O32",
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{
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{
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{
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{
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"volume_molar": 9.690865459584913,
"formula_full": "Na2 Nb2 W2 O12",
"formula_reduced": "NaNbWO6",
"formula_anonymous": "ABCD6",
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"formation_energy": null,
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"energy_uncorrected": -136.68793241,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:34:28.269000Z",
"spacegroup": 74
},
{
"id": "mp-1216323",
"created_at": "2022-09-04T14:39:09.563494Z",
"structure_string": "V1 Mo1\n1.0\n-1.550605 -1.577575 1.577575\n-1.550605 1.577575 -1.577575\n0.000000 -3.002664 -3.002664\nV Mo\n1 1\ndirect\n0.500000 0.500000 0.500000 V\n0.000000 0.000000 0.000000 Mo\n",
"nsites": 2,
"nelements": 2,
"elements": [
"V",
"Mo"
],
"chemical_system": "Mo-V",
"density": 8.301532504178253,
"density_atomic": 0.06807255819303756,
"volume": 29.380414855696717,
"volume_molar": 8.846649692410038,
"formula_full": "V1 Mo1",
"formula_reduced": "VMo",
"formula_anonymous": "AB",
"energy": -20.13310171,
"energy_per_atom": -10.066550855,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -20.13310171,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.73e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:42.238000Z",
"spacegroup": 65
}
]
}