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{
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{
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{
"id": "mp-1035155",
"created_at": "2022-09-04T14:42:50.452810Z",
"structure_string": "K1 Mg14 Co1 O16\n1.0\n8.621928 0.000000 0.000000\n0.000000 8.586310 0.000000\n0.000000 0.000000 4.321059\nK Mg Co O\n1 14 1 16\ndirect\n0.000000 0.500000 0.000000 K\n0.500000 0.000000 0.000000 Mg\n0.500000 0.500000 0.000000 Mg\n0.000000 0.245356 0.500000 Mg\n0.000000 0.754644 0.500000 Mg\n0.500000 0.250053 0.500000 Mg\n0.500000 0.749947 0.500000 Mg\n0.247289 0.000000 0.500000 Mg\n0.256340 0.500000 0.500000 Mg\n0.752711 0.000000 0.500000 Mg\n0.743660 0.500000 0.500000 Mg\n0.251297 0.250300 0.000000 Mg\n0.251297 0.749700 0.000000 Mg\n0.748703 0.250300 0.000000 Mg\n0.748703 0.749700 0.000000 Mg\n0.000000 0.000000 0.000000 Co\n0.239697 0.000000 0.000000 O\n0.274016 0.500000 0.000000 O\n0.760303 0.000000 0.000000 O\n0.725984 0.500000 0.000000 O\n0.248689 0.249251 0.500000 O\n0.248689 0.750749 0.500000 O\n0.751311 0.249251 0.500000 O\n0.751311 0.750749 0.500000 O\n0.000000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.500000 0.500000 0.500000 O\n0.000000 0.221324 0.000000 O\n0.000000 0.778676 0.000000 O\n0.500000 0.240755 0.000000 O\n0.500000 0.759245 0.000000 O\n",
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{
"id": "mp-1199397",
"created_at": "2022-09-04T14:43:01.580329Z",
"structure_string": "Ni2 Sb4 H24 O12 F16\n1.0\n18.271409 0.000000 0.000000\n0.000000 5.039679 0.000000\n0.000000 3.714263 6.733816\nNi Sb H O F\n2 4 24 12 16\ndirect\n0.500000 0.500000 0.000000 Ni\n0.000000 0.500000 0.500000 Ni\n0.715531 0.875401 0.523786 Sb\n0.215531 0.124599 0.976214 Sb\n0.284469 0.124599 0.476214 Sb\n0.784469 0.875401 0.023786 Sb\n0.622644 0.236801 0.967997 H\n0.122644 0.763199 0.532003 H\n0.377356 0.763199 0.032003 H\n0.877356 0.236801 0.467997 H\n0.610649 0.710746 0.145136 H\n0.110649 0.289254 0.354864 H\n0.389351 0.289254 0.854864 H\n0.889351 0.710746 0.645136 H\n0.589469 0.373082 0.295598 H\n0.089469 0.626918 0.204402 H\n0.410531 0.626918 0.704402 H\n0.910531 0.373082 0.795598 H\n0.554914 0.946375 0.667439 H\n0.054914 0.053625 0.832561 H\n0.445086 0.053625 0.332561 H\n0.945086 0.946375 0.167439 H\n0.559578 0.226423 0.830698 H\n0.059578 0.773577 0.669302 H\n0.440422 0.773577 0.169302 H\n0.940422 0.226423 0.330698 H\n0.474815 0.041085 0.688607 H\n0.974815 0.958915 0.811393 H\n0.525185 0.958915 0.311393 H\n0.025185 0.041085 0.188607 H\n0.581013 0.354539 0.883183 O\n0.081013 0.645461 0.616817 O\n0.418987 0.645461 0.116817 O\n0.918987 0.354539 0.383183 O\n0.568994 0.565128 0.190925 O\n0.068994 0.434872 0.309075 O\n0.431006 0.434872 0.809075 O\n0.931006 0.565128 0.690925 O\n0.520621 0.957538 0.764297 O\n0.020621 0.042462 0.735703 O\n0.479379 0.042462 0.235703 O\n0.979379 0.957538 0.264297 O\n0.819274 0.954549 0.614285 F\n0.319274 0.045451 0.885715 F\n0.180726 0.045451 0.385715 F\n0.680726 0.954549 0.114285 F\n0.599190 0.975166 0.461139 F\n0.099190 0.024834 0.038861 F\n0.400810 0.024834 0.538861 F\n0.900810 0.975166 0.961139 F\n0.685746 0.923867 0.756882 F\n0.185746 0.076133 0.743118 F\n0.314254 0.076133 0.243118 F\n0.814254 0.923867 0.256882 F\n0.780330 0.317030 0.852887 F\n0.280330 0.682970 0.647113 F\n0.219670 0.682970 0.147113 F\n0.719670 0.317030 0.352887 F\n",
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{
"id": "mp-752628",
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"structure_string": "Li8 Mn4 F16\n1.0\n5.071191 0.000000 0.000000\n0.000000 5.810010 0.000000\n0.000000 0.000000 10.490417\nLi Mn F\n8 4 16\ndirect\n0.486914 0.500000 0.226831 Li\n0.000000 0.250000 0.250000 Li\n0.000000 0.750000 0.250000 Li\n0.513086 0.000000 0.273169 Li\n0.513086 0.000000 0.726831 Li\n0.000000 0.250000 0.750000 Li\n0.000000 0.750000 0.750000 Li\n0.486914 0.500000 0.773169 Li\n0.467547 0.000000 0.000000 Mn\n0.860921 0.500000 0.000000 Mn\n0.139079 0.000000 0.500000 Mn\n0.532453 0.500000 0.500000 Mn\n0.666567 0.749058 0.128494 F\n0.666567 0.250942 0.128494 F\n0.146152 0.500000 0.143907 F\n0.200237 0.000000 0.150622 F\n0.799763 0.500000 0.349378 F\n0.853848 0.000000 0.356093 F\n0.333433 0.249058 0.371506 F\n0.333433 0.750942 0.371506 F\n0.333433 0.249058 0.628494 F\n0.333433 0.750942 0.628494 F\n0.853848 0.000000 0.643907 F\n0.799763 0.500000 0.650622 F\n0.200237 0.000000 0.849378 F\n0.146152 0.500000 0.856093 F\n0.666567 0.250942 0.871506 F\n0.666567 0.749058 0.871506 F\n",
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{
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"created_at": "2022-09-04T14:42:51.618133Z",
"structure_string": "Ca2 V4 O12\n1.0\n5.446073 0.000000 0.000000\n0.000000 5.487657 0.000000\n0.000000 0.000000 7.311606\nCa V O\n2 4 12\ndirect\n0.519586 0.301673 0.500000 Ca\n0.019586 0.698327 0.000000 Ca\n0.040289 0.232327 0.756506 V\n0.540289 0.767673 0.256506 V\n0.540289 0.767673 0.743494 V\n0.040289 0.232327 0.243494 V\n0.206611 0.965644 0.216769 O\n0.262620 0.456365 0.777757 O\n0.706611 0.034356 0.283231 O\n0.762620 0.543635 0.722243 O\n0.762620 0.543635 0.277757 O\n0.706611 0.034356 0.716769 O\n0.262620 0.456365 0.222243 O\n0.206611 0.965644 0.783231 O\n0.039345 0.240045 0.500000 O\n0.428707 0.738833 0.500000 O\n0.928707 0.261167 0.000000 O\n0.539345 0.759955 0.000000 O\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Ca",
"V",
"O"
],
"chemical_system": "Ca-O-V",
"density": 3.616555304791329,
"density_atomic": 0.08237383921396908,
"volume": 218.51597754530218,
"volume_molar": 7.310744306037827,
"formula_full": "Ca2 V4 O12",
"formula_reduced": "CaV2O6",
"formula_anonymous": "AB2C6",
"energy": -145.94534659000004,
"energy_per_atom": -8.108074810555557,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -130.90134659,
"band_gap": 1.5352,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0001174,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:50.685000Z",
"spacegroup": 31
},
{
"id": "mp-1245529",
"created_at": "2022-09-04T14:43:37.365135Z",
"structure_string": "Li2 Sb2 N4\n1.0\n5.724566 0.311638 -0.420224\n-2.315929 4.298022 0.000000\n-6.817273 -3.673392 4.953319\nLi Sb N\n2 2 4\ndirect\n0.000000 0.500000 0.250000 Li\n0.000000 0.000000 0.000000 Li\n0.000000 0.500000 0.750000 Sb\n0.000000 0.000000 0.500000 Sb\n0.500000 0.980849 0.125000 N\n0.500000 0.019151 0.625000 N\n0.538302 0.519151 0.394151 N\n0.461698 0.480849 0.855849 N\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Li",
"Sb",
"N"
],
"chemical_system": "Li-N-Sb",
"density": 4.7504593557562425,
"density_atomic": 0.07301928839955818,
"volume": 109.56009261860193,
"volume_molar": 8.247328742848222,
"formula_full": "Li2 Sb2 N4",
"formula_reduced": "LiSbN2",
"formula_anonymous": "ABC2",
"energy": -46.4689562,
"energy_per_atom": -5.808619525,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -45.0249562,
"band_gap": 1.4029000000000005,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0002962,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:17.820000Z",
"spacegroup": 122
}
]
}