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{
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{
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{
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{
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"structure_string": "Sr4 Ta2 Cu4 O14\n1.0\n-2.720445 2.730674 12.962230\n2.720445 -2.730674 12.962230\n2.720445 2.730674 -12.962230\nSr Ta Cu O\n4 2 4 14\ndirect\n0.644513 0.142003 0.530369 Sr\n0.388366 0.857997 0.502510 Sr\n0.144513 0.614144 0.502510 Sr\n0.888366 0.385856 0.530369 Sr\n0.687328 0.832156 0.019484 Ta\n0.187328 0.167844 0.855172 Ta\n0.082031 0.056815 0.017653 Cu\n0.960838 0.943185 0.025216 Cu\n0.582031 0.564378 0.025216 Cu\n0.460838 0.435622 0.017653 Cu\n0.827686 0.160057 0.487743 O\n0.327686 0.839943 0.667629 O\n0.843916 0.322309 0.020446 O\n0.698137 0.677691 0.521607 O\n0.343916 0.323470 0.521607 O\n0.198137 0.676530 0.020446 O\n0.348100 0.826120 0.019810 O\n0.193690 0.173880 0.521980 O\n0.848100 0.828290 0.521980 O\n0.693690 0.171710 0.019810 O\n0.754533 0.642230 0.014020 O\n0.371791 0.357770 0.112303 O\n0.254533 0.240513 0.112303 O\n0.871791 0.759487 0.014020 O\n",
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"id": "mp-1218702",
"created_at": "2022-09-04T14:41:32.517901Z",
"structure_string": "Sr4 Ta2 V2 O12\n1.0\n-3.995938 3.995602 -0.000023\n-3.995937 -3.995601 -0.000047\n0.000065 0.000024 8.138374\nSr Ta V O\n4 2 2 12\ndirect\n0.000001 0.000000 0.999997 Sr\n0.500004 0.499995 0.500004 Sr\n0.000000 0.000000 0.500004 Sr\n0.499996 0.500006 0.999997 Sr\n0.500000 0.000000 0.750001 Ta\n0.000001 0.500001 0.250001 Ta\n0.999993 0.500008 0.749994 V\n0.500003 0.999987 0.249992 V\n0.749381 0.249382 0.750001 O\n0.249401 0.749401 0.250001 O\n0.250618 0.750619 0.750001 O\n0.750600 0.250599 0.250000 O\n0.500000 0.999996 0.505258 O\n0.999997 0.500001 0.005255 O\n0.500001 0.000005 0.994743 O\n0.000003 0.500000 0.494747 O\n0.250621 0.249379 0.750001 O\n0.750599 0.749402 0.250001 O\n0.749379 0.750621 0.750001 O\n0.249402 0.250598 0.250000 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Sr",
"Ta",
"V",
"O"
],
"chemical_system": "O-Sr-Ta-V",
"density": 6.429647594256583,
"density_atomic": 0.07695936960970157,
"volume": 259.8773885678864,
"volume_molar": 7.825091071485133,
"formula_full": "Sr4 Ta2 V2 O12",
"formula_reduced": "Sr2TaVO6",
"formula_anonymous": "ABC2D6",
"energy": -173.31702217,
"energy_per_atom": -8.6658511085,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -161.67302217,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.78e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:27.714000Z",
"spacegroup": 225
},
{
"id": "mp-1250155",
"created_at": "2022-09-04T14:40:24.864602Z",
"structure_string": "Sr4 Ta3 P1 O14\n1.0\n3.912257 0.000000 -0.567746\n-0.033818 5.805844 -0.233032\n-0.040175 -0.584485 13.486440\nSr Ta P O\n4 3 1 14\ndirect\n0.565591 0.808531 0.131182 Sr\n0.444949 0.264318 0.889899 Sr\n0.693637 0.166362 0.387274 Sr\n0.284188 0.720462 0.568377 Sr\n0.055930 0.309162 0.111860 Ta\n0.945644 0.769028 0.891287 Ta\n0.835660 0.232735 0.671320 Ta\n0.166115 0.670266 0.332229 P\n0.792387 0.468676 0.584774 O\n0.199056 0.903627 0.398113 O\n0.902366 0.493007 0.804732 O\n0.107179 0.112899 0.214359 O\n0.348088 0.233962 0.696176 O\n0.657920 0.707617 0.315840 O\n0.453785 0.787997 0.907570 O\n0.550803 0.334568 0.101606 O\n0.006441 0.579613 0.012883 O\n0.001432 0.067445 0.002864 O\n0.106626 0.613579 0.213253 O\n0.898837 0.008177 0.797673 O\n0.197631 0.459396 0.395260 O\n0.785734 0.988170 0.571469 O\n",
"nsites": 22,
"nelements": 4,
"elements": [
"Sr",
"Ta",
"P",
"O"
],
"chemical_system": "O-P-Sr-Ta",
"density": 6.238359724983016,
"density_atomic": 0.07197684268542692,
"volume": 305.65386281460655,
"volume_molar": 8.366775389578594,
"formula_full": "Sr4 Ta3 P1 O14",
"formula_reduced": "Sr4Ta3PO14",
"formula_anonymous": "AB3C4D14",
"energy": -190.02732085,
"energy_per_atom": -8.637605493181818,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -180.40932085,
"band_gap": 1.7480000000000002,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0029958,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:51.818000Z",
"spacegroup": 8
}
]
}