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{
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{
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{
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{
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{
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"created_at": "2022-09-04T14:40:24.896958Z",
"structure_string": "Mg2 Mn3 Ga1 S8\n1.0\n6.316351 -0.000124 3.647660\n2.105140 5.957402 3.647992\n-0.000556 0.000015 7.296281\nMg Mn Ga S\n2 3 1 8\ndirect\n0.874585 0.874786 0.874781 Mg\n0.125438 0.125226 0.125208 Mg\n0.500015 0.499948 0.000025 Mn\n0.999974 0.500001 0.500026 Mn\n0.500047 0.999993 0.499972 Mn\n0.499983 0.500030 0.499978 Ga\n0.738551 0.738603 0.738641 S\n0.260651 0.260777 0.714233 S\n0.260712 0.714281 0.260713 S\n0.714297 0.260717 0.260733 S\n0.739272 0.285721 0.739276 S\n0.285731 0.739285 0.739268 S\n0.261418 0.261380 0.261412 S\n0.739332 0.739249 0.285736 S\n",
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"volume": 274.56582138404224,
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"formula_full": "Mg2 Mn3 Ga1 S8",
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{
"id": "mp-1183385",
"created_at": "2022-09-04T14:40:24.885316Z",
"structure_string": "Ba6 Dy2\n1.0\n4.207563 -7.287713 0.000000\n4.207563 7.287713 0.000000\n0.000000 0.000000 6.718830\nBa Dy\n6 2\ndirect\n0.172456 0.344912 0.250000 Ba\n0.655088 0.827544 0.250000 Ba\n0.172456 0.827544 0.250000 Ba\n0.827544 0.655088 0.750000 Ba\n0.344912 0.172456 0.750000 Ba\n0.827544 0.172456 0.750000 Ba\n0.333333 0.666667 0.750000 Dy\n0.666667 0.333333 0.250000 Dy\n",
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{
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"structure_string": "Dy2 Ni1 Ir1\n1.0\n0.000000 3.411852 3.411852\n3.411852 0.000000 3.411852\n3.411852 3.411852 0.000000\nDy Ni Ir\n2 1 1\ndirect\n0.750000 0.750000 0.750000 Dy\n0.250000 0.250000 0.250000 Dy\n0.000000 0.000000 0.000000 Ni\n0.500000 0.500000 0.500000 Ir\n",
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{
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{
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"structure_string": "La3 P3 O12\n1.0\n3.632638 -6.291913 0.000000\n3.632638 6.291913 0.000000\n0.000000 0.000000 6.502305\nLa P O\n3 3 12\ndirect\n0.000000 0.500000 0.666667 La\n0.500000 0.500000 0.333333 La\n0.500000 0.000000 0.000000 La\n0.000000 0.500000 0.166667 P\n0.500000 0.500000 0.833333 P\n0.500000 0.000000 0.500000 P\n0.447110 0.310828 0.979515 O\n0.689172 0.136282 0.646182 O\n0.863718 0.552890 0.312849 O\n0.136282 0.447110 0.312849 O\n0.552890 0.863718 0.353818 O\n0.552890 0.689172 0.979515 O\n0.447110 0.136282 0.353818 O\n0.310828 0.447110 0.687151 O\n0.136282 0.689172 0.020485 O\n0.863718 0.310828 0.020485 O\n0.689172 0.552890 0.687151 O\n0.310828 0.863718 0.646182 O\n",
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{
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{
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"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",
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"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
}
]
}