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{
"id": "mp-1043021",
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{
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{
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"structure_string": "Ca4 Cu4 O8\n1.0\n-3.038387 0.000000 0.000000\n1.387859 8.130266 0.000000\n-0.079419 -0.714986 -8.572393\nCa Cu O\n4 4 8\ndirect\n0.213128 0.919148 0.821126 Ca\n0.786872 0.080852 0.178874 Ca\n0.337656 0.188141 0.545720 Ca\n0.662344 0.811859 0.454280 Ca\n0.113518 0.727863 0.105198 Cu\n0.555655 0.551506 0.687789 Cu\n0.444345 0.448494 0.312211 Cu\n0.886482 0.272137 0.894802 Cu\n0.339015 0.176172 0.998060 O\n0.016667 0.593919 0.269091 O\n0.983333 0.406081 0.730909 O\n0.660985 0.823828 0.001940 O\n0.235687 0.973407 0.340810 O\n0.117383 0.690398 0.635749 O\n0.764313 0.026593 0.659190 O\n0.882617 0.309602 0.364251 O\n",
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{
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"structure_string": "K4 Li4 Dy4 F20\n1.0\n-6.008113 0.000000 2.560310\n0.085777 0.000000 -6.372766\n0.000000 -11.904040 0.000000\nK Li Dy F\n4 4 4 20\ndirect\n0.947065 0.963255 0.349761 K\n0.052935 0.036745 0.650239 K\n0.052935 0.536745 0.849761 K\n0.947065 0.463255 0.150239 K\n0.557910 0.962076 0.745883 Li\n0.442090 0.037924 0.254117 Li\n0.442090 0.537924 0.245883 Li\n0.557910 0.462076 0.754117 Li\n0.681868 0.819807 0.997962 Dy\n0.318132 0.180193 0.002038 Dy\n0.318132 0.680193 0.497962 Dy\n0.681868 0.319807 0.502038 Dy\n0.719870 0.777095 0.805438 F\n0.280130 0.222905 0.194562 F\n0.280130 0.722905 0.305438 F\n0.719870 0.277095 0.694562 F\n0.665581 0.953365 0.531639 F\n0.334419 0.046635 0.468361 F\n0.334419 0.546635 0.031639 F\n0.665581 0.453365 0.968361 F\n0.955778 0.672724 0.506657 F\n0.044222 0.327276 0.493343 F\n0.044222 0.827276 0.006657 F\n0.955778 0.172724 0.993343 F\n0.464190 0.966269 0.895664 F\n0.535810 0.033731 0.104336 F\n0.535810 0.533731 0.395664 F\n0.464190 0.466269 0.604336 F\n0.287177 0.778401 0.674199 F\n0.712823 0.221599 0.325801 F\n0.712823 0.721599 0.174199 F\n0.287177 0.278401 0.825801 F\n",
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{
"id": "mp-989565",
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"structure_string": "Rb2 Tl1 Ga1 F6\n1.0\n0.000000 4.595313 4.595313\n4.595313 0.000000 4.595313\n4.595313 4.595313 0.000000\nRb Tl Ga F\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500000 Tl\n0.000000 0.000000 0.000000 Ga\n0.789722 0.210278 0.210278 F\n0.210278 0.210278 0.789722 F\n0.210278 0.789722 0.789722 F\n0.210278 0.789722 0.210278 F\n0.789722 0.210278 0.789722 F\n0.789722 0.789722 0.210278 F\n",
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{
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"created_at": "2022-09-04T14:42:05.344160Z",
"structure_string": "Lu2 In1 Ni2\n1.0\n1.943779 -7.037453 0.000000\n1.943779 7.037453 0.000000\n0.000000 0.000000 3.561854\nLu In Ni\n2 1 2\ndirect\n0.359476 0.640524 0.500000 Lu\n0.640524 0.359476 0.500000 Lu\n0.000000 0.000000 0.000000 In\n0.197818 0.802182 0.000000 Ni\n0.802182 0.197818 0.000000 Ni\n",
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{
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{
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{
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{
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"structure_string": "Cs2 Cr2 Fe2 F12\n1.0\n-3.738370 3.753190 5.393545\n3.738370 -3.753190 5.393545\n3.738370 3.753190 -5.393545\nCs Cr Fe F\n2 2 2 12\ndirect\n0.620932 0.370932 0.250000 Cs\n0.379068 0.629068 0.750000 Cs\n0.000000 0.000000 0.500000 Cr\n0.000000 0.500000 0.000000 Cr\n0.500000 0.000000 0.500000 Fe\n0.000000 0.000000 0.000000 Fe\n0.060935 0.310935 0.750000 F\n0.671517 0.921517 0.750000 F\n0.065167 0.332044 0.139175 F\n0.692869 0.925992 0.360825 F\n0.692869 0.332044 0.766877 F\n0.065167 0.925992 0.733123 F\n0.939065 0.689065 0.250000 F\n0.328483 0.078483 0.250000 F\n0.934833 0.667956 0.860825 F\n0.307131 0.074008 0.639175 F\n0.307131 0.667956 0.233123 F\n0.934833 0.074008 0.266877 F\n",
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"F"
],
"chemical_system": "Cr-Cs-F-Fe",
"density": 3.8919604236153402,
"density_atomic": 0.05946417170700821,
"volume": 302.70328305739423,
"volume_molar": 10.127343217143062,
"formula_full": "Cs2 Cr2 Fe2 F12",
"formula_reduced": "CsCrFeF6",
"formula_anonymous": "ABCD6",
"energy": -114.25295635,
"energy_per_atom": -6.347386463888889,
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"is_stable": null,
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"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -100.19895635,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 13.9999987,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:31.655000Z",
"spacegroup": 74
},
{
"id": "mp-753422",
"created_at": "2022-09-04T14:42:08.340189Z",
"structure_string": "Ba5 In5 O12\n1.0\n-5.993612 0.000000 0.000000\n-0.178932 -7.362903 0.000000\n2.864678 2.950590 8.848231\nBa In O\n5 5 12\ndirect\n0.891930 0.098959 0.800306 Ba\n0.108070 0.901041 0.199694 Ba\n0.500000 0.500000 0.000000 Ba\n0.700735 0.276332 0.395768 Ba\n0.299265 0.723668 0.604232 Ba\n0.500000 0.000000 0.000000 In\n0.679643 0.770509 0.392748 In\n0.908376 0.584062 0.790554 In\n0.091624 0.415938 0.209446 In\n0.320357 0.229491 0.607252 In\n0.389183 0.101127 0.800892 O\n0.610817 0.898873 0.199108 O\n0.989533 0.676699 0.338915 O\n0.500000 0.000000 0.500000 O\n0.817535 0.183402 0.085582 O\n0.182465 0.816598 0.914418 O\n0.453230 0.517046 0.269330 O\n0.181802 0.274073 0.385934 O\n0.010467 0.323301 0.661085 O\n0.000000 0.500000 0.000000 O\n0.818198 0.725927 0.614066 O\n0.546770 0.482954 0.730670 O\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Ba",
"In",
"O"
],
"chemical_system": "Ba-In-O",
"density": 6.177833493801738,
"density_atomic": 0.05634151546131099,
"volume": 390.4758297654795,
"volume_molar": 10.688638228297796,
"formula_full": "Ba5 In5 O12",
"formula_reduced": "Ba5In5O12",
"formula_anonymous": "A5B5C12",
"energy": -134.05044257,
"energy_per_atom": -6.093201935,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -125.80644257,
"band_gap": 0.0,
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"is_magnetic": false,
"total_magnetization": 0.0004915,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:42.613000Z",
"spacegroup": 2
}
]
}