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{
"id": "mp-746730",
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{
"id": "mp-1022547",
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"structure_string": "K2 Mg12 Fe2\n1.0\n4.977753 0.000000 0.000000\n0.000000 6.727477 0.000000\n0.000000 0.000000 11.207660\nK Mg Fe\n2 12 2\ndirect\n0.500000 0.500000 0.155875 K\n0.500000 0.000000 0.655875 K\n0.000000 0.219536 0.073813 Mg\n0.000000 0.780464 0.073813 Mg\n0.000000 0.500000 0.841826 Mg\n0.500000 0.218738 0.903472 Mg\n0.500000 0.781262 0.903472 Mg\n0.500000 0.500000 0.669206 Mg\n0.000000 0.719536 0.573813 Mg\n0.000000 0.280464 0.573813 Mg\n0.000000 0.000000 0.341826 Mg\n0.500000 0.718738 0.403472 Mg\n0.500000 0.281262 0.403472 Mg\n0.500000 0.000000 0.169206 Mg\n0.000000 0.500000 0.378523 Fe\n0.000000 0.000000 0.878523 Fe\n",
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{
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{
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"structure_string": "K2 Ti1 Cu1 F6\n1.0\n0.000000 4.229027 4.229027\n4.229027 0.000000 4.229027\n4.229027 4.229027 0.000000\nK Ti Cu F\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.000000 0.000000 0.000000 Ti\n0.500000 0.500000 0.500000 Cu\n0.763742 0.236258 0.236258 F\n0.236258 0.236258 0.763742 F\n0.236258 0.763742 0.763742 F\n0.236258 0.763742 0.236258 F\n0.763742 0.236258 0.763742 F\n0.763742 0.763742 0.236258 F\n",
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{
"id": "mp-1203678",
"created_at": "2022-09-04T14:48:03.233888Z",
"structure_string": "La12 As8 Br4 O28\n1.0\n13.173897 0.000000 0.000000\n0.000000 13.173897 0.000000\n0.000000 0.000000 5.672515\nLa As Br O\n12 8 4 28\ndirect\n0.762495 0.237505 0.500000 La\n0.237505 0.762495 0.500000 La\n0.262495 0.262495 0.000000 La\n0.737505 0.737505 0.000000 La\n0.637065 0.953265 0.500000 La\n0.362935 0.046735 0.500000 La\n0.137065 0.546735 0.000000 La\n0.862935 0.453265 0.000000 La\n0.953265 0.637065 0.500000 La\n0.046735 0.362935 0.500000 La\n0.546735 0.137065 0.000000 La\n0.453265 0.862935 0.000000 La\n0.472720 0.288850 0.500000 As\n0.527280 0.711150 0.500000 As\n0.972720 0.211150 0.000000 As\n0.027280 0.788850 0.000000 As\n0.288850 0.472720 0.500000 As\n0.711150 0.527280 0.500000 As\n0.211150 0.972720 0.000000 As\n0.788850 0.027280 0.000000 As\n0.852804 0.852804 0.500000 Br\n0.147196 0.147196 0.500000 Br\n0.352804 0.647196 0.000000 Br\n0.647196 0.352804 0.000000 Br\n0.500000 0.000000 0.250000 O\n0.000000 0.500000 0.750000 O\n0.500000 0.000000 0.750000 O\n0.000000 0.500000 0.250000 O\n0.581752 0.207769 0.500000 O\n0.418248 0.792231 0.500000 O\n0.081752 0.292231 0.000000 O\n0.918248 0.707769 0.000000 O\n0.207769 0.581752 0.500000 O\n0.792231 0.418248 0.500000 O\n0.292231 0.081752 0.000000 O\n0.707769 0.918248 0.000000 O\n0.407588 0.220185 0.263375 O\n0.592412 0.779815 0.263375 O\n0.907588 0.279815 0.763375 O\n0.092412 0.720185 0.763375 O\n0.592412 0.779815 0.736625 O\n0.407588 0.220185 0.736625 O\n0.092412 0.720185 0.236625 O\n0.907588 0.279815 0.236625 O\n0.220185 0.407588 0.263375 O\n0.779815 0.592412 0.263375 O\n0.279815 0.907588 0.763375 O\n0.720185 0.092412 0.763375 O\n0.779815 0.592412 0.736625 O\n0.220185 0.407588 0.736625 O\n0.720185 0.092412 0.236625 O\n0.279815 0.907588 0.236625 O\n",
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{
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{
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{
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{
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{
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"structure_string": "Zn6 Se6 O20\n1.0\n8.200582 0.000000 0.000000\n3.011104 7.774624 0.000000\n3.227921 2.820748 7.693095\nZn Se O\n6 6 20\ndirect\n0.000000 0.000000 0.000000 Zn\n0.500000 0.500000 0.500000 Zn\n0.036234 0.660396 0.797706 Zn\n0.963766 0.339604 0.202294 Zn\n0.180465 0.291574 0.571928 Zn\n0.819535 0.708426 0.428072 Zn\n0.342264 0.212889 0.904626 Se\n0.657736 0.787111 0.095374 Se\n0.328614 0.843744 0.680986 Se\n0.671386 0.156256 0.319014 Se\n0.797037 0.424552 0.787776 Se\n0.202963 0.575448 0.212224 Se\n0.364477 0.301033 0.679743 O\n0.635523 0.698967 0.320257 O\n0.256145 0.033725 0.960109 O\n0.743855 0.966275 0.039891 O\n0.161203 0.385744 0.966514 O\n0.838797 0.614256 0.033486 O\n0.292605 0.691739 0.617042 O\n0.707395 0.308261 0.382958 O\n0.136830 0.824920 0.856168 O\n0.863170 0.175080 0.143832 O\n0.270302 0.054327 0.525706 O\n0.729698 0.945673 0.474294 O\n0.957323 0.228615 0.761494 O\n0.042677 0.771385 0.238506 O\n0.688718 0.508719 0.623542 O\n0.311282 0.491281 0.376458 O\n0.941070 0.572200 0.669913 O\n0.058930 0.427800 0.330087 O\n0.838546 0.905731 0.714515 O\n0.161454 0.094269 0.285485 O\n",
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"nelements": 3,
"elements": [
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],
"chemical_system": "O-Se-Zn",
"density": 4.015897168504787,
"density_atomic": 0.06524163145171927,
"volume": 490.4843623305304,
"volume_molar": 9.230518345416549,
"formula_full": "Zn6 Se6 O20",
"formula_reduced": "Zn3Se3O10",
"formula_anonymous": "A3B3C10",
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"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -154.39809201,
"band_gap": 0.347,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:38:25.392000Z",
"spacegroup": 2
},
{
"id": "mp-1187329",
"created_at": "2022-09-04T14:48:03.010819Z",
"structure_string": "Tb1 Dy1 Ir2\n1.0\n0.000000 3.435576 3.435576\n3.435576 0.000000 3.435576\n3.435576 3.435576 0.000000\nTb Dy Ir\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Tb\n0.500000 0.500000 0.500000 Dy\n0.250000 0.250000 0.250000 Ir\n0.750000 0.750000 0.750000 Ir\n",
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"elements": [
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"Dy",
"Ir"
],
"chemical_system": "Dy-Ir-Tb",
"density": 14.45235407525789,
"density_atomic": 0.04932093657731659,
"volume": 81.10146070988557,
"volume_molar": 12.21011030591351,
"formula_full": "Tb1 Dy1 Ir2",
"formula_reduced": "TbDyIr2",
"formula_anonymous": "ABC2",
"energy": -30.18363463,
"energy_per_atom": -7.5459086575,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -30.18363463,
"band_gap": 0.0,
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"is_magnetic": false,
"total_magnetization": 2.58e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:20.353000Z",
"spacegroup": 225
},
{
"id": "mp-1094902",
"created_at": "2022-09-04T14:48:03.021985Z",
"structure_string": "Y2 Mg2\n1.0\n2.482806 -4.300345 0.000000\n2.482806 4.300345 0.000000\n0.000000 0.000000 8.076520\nY Mg\n2 2\ndirect\n0.333333 0.666667 0.375221 Y\n0.666667 0.333333 0.875220 Y\n0.333333 0.666667 0.999780 Mg\n0.666667 0.333333 0.499780 Mg\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Y",
"Mg"
],
"chemical_system": "Mg-Y",
"density": 2.180051688610082,
"density_atomic": 0.023193144716116096,
"volume": 172.46475408832944,
"volume_molar": 25.965175631467634,
"formula_full": "Y2 Mg2",
"formula_reduced": "YMg",
"formula_anonymous": "AB",
"energy": -11.25525407,
"energy_per_atom": -2.8138135175,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -11.25525407,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.147203,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:22.155000Z",
"spacegroup": 186
}
]
}