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{
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{
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"structure_string": "Ba2 Y1 Tl1 Fe2 O7\n1.0\n3.965402 0.000000 0.000000\n0.000000 3.965402 0.000000\n0.000000 0.000000 12.960033\nBa Y Tl Fe O\n2 1 1 2 7\ndirect\n0.000000 0.000000 0.200766 Ba\n0.000000 0.000000 0.799234 Ba\n0.000000 0.000000 0.500000 Y\n0.500000 0.500000 0.000000 Tl\n0.500000 0.500000 0.371908 Fe\n0.500000 0.500000 0.628092 Fe\n0.500000 0.500000 0.166540 O\n0.500000 0.000000 0.389293 O\n0.000000 0.500000 0.389293 O\n0.000000 0.500000 0.610707 O\n0.000000 0.000000 0.000000 O\n0.500000 0.000000 0.610707 O\n0.500000 0.500000 0.833460 O\n",
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{
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"structure_string": "Ba2 Tl2 Zn3 Fe4 O12\n1.0\n3.892573 0.000000 -0.358440\n-0.033006 3.892433 -0.358440\n-0.011697 -0.011796 21.188402\nBa Tl Zn Fe O\n2 2 3 4 12\ndirect\n0.157757 0.157757 0.315513 Ba\n0.842243 0.842243 0.684487 Ba\n0.722865 0.722865 0.445729 Tl\n0.277135 0.277135 0.554271 Tl\n0.076784 0.076784 0.153567 Zn\n0.923216 0.923216 0.846433 Zn\n0.000000 0.000000 0.000000 Zn\n0.535043 0.535043 0.070086 Fe\n0.395110 0.395110 0.790220 Fe\n0.604890 0.604890 0.209780 Fe\n0.464957 0.464957 0.929914 Fe\n0.396475 0.896475 0.792950 O\n0.533778 0.033778 0.067557 O\n0.225397 0.225397 0.450795 O\n0.966222 0.466222 0.932443 O\n0.774603 0.774603 0.549205 O\n0.103525 0.603525 0.207050 O\n0.603525 0.103525 0.207050 O\n0.328453 0.328453 0.656905 O\n0.896475 0.396475 0.792950 O\n0.033778 0.533778 0.067557 O\n0.466222 0.966222 0.932443 O\n0.671547 0.671547 0.343095 O\n",
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{
"id": "mp-1046524",
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"structure_string": "Ba2 Tl2 Zn2 Fe3 O10\n1.0\n3.984218 0.000000 0.000000\n-0.035059 4.018978 0.000000\n-1.287360 -1.516458 17.707083\nBa Tl Zn Fe O\n2 2 2 3 10\ndirect\n0.848378 0.869851 0.720296 Ba\n0.194471 0.182137 0.280585 Ba\n0.281117 0.372357 0.564275 Tl\n0.735365 0.819001 0.436803 Tl\n0.051602 0.122159 0.088860 Zn\n0.969585 0.030107 0.912211 Zn\n0.650071 0.624904 0.160356 Fe\n0.402426 0.418233 0.839268 Fe\n0.417273 0.674477 0.000563 Fe\n0.155459 0.618358 0.161117 O\n0.698164 0.699608 0.318287 O\n0.685166 0.125328 0.164148 O\n0.242123 0.158773 0.447588 O\n0.359789 0.193455 0.006984 O\n0.381758 0.910070 0.837322 O\n0.330308 0.357971 0.683708 O\n0.897445 0.379888 0.838299 O\n0.780141 0.702157 0.553713 O\n0.901399 0.740077 0.994653 O\n",
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"formula_full": "Ba2 Tl2 Zn2 Fe3 O10",
"formula_reduced": "Ba2Tl2Zn2Fe3O10",
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{
"id": "mp-1103591",
"created_at": "2022-09-04T14:46:30.782432Z",
"structure_string": "Ba1 Tm1 Fe4 O7\n1.0\n-3.242238 3.242238 4.458178\n3.242238 -3.242238 4.458178\n3.242238 3.242238 -4.458178\nBa Tm Fe O\n1 1 4 7\ndirect\n0.250000 0.750000 0.500000 Ba\n0.000000 0.000000 0.000000 Tm\n0.622483 0.406076 0.264248 Fe\n0.141828 0.358235 0.735752 Fe\n0.593924 0.858172 0.216407 Fe\n0.641765 0.377517 0.783593 Fe\n0.222969 0.739654 0.923556 O\n0.816097 0.299412 0.076444 O\n0.260346 0.183903 0.483315 O\n0.700588 0.777031 0.516685 O\n0.748405 0.748405 0.000000 O\n0.251595 0.251595 0.000000 O\n0.750000 0.250000 0.500000 O\n",
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{
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"created_at": "2022-09-04T14:41:33.881143Z",
"structure_string": "Ba6 U2 Fe4 O18\n1.0\n-2.937925 4.208975 8.841936\n2.937925 -4.208975 8.841936\n2.937925 4.208975 -8.841936\nBa U Fe O\n6 2 4 18\ndirect\n0.771462 0.500000 0.271462 Ba\n0.394477 0.156339 0.238138 Ba\n0.081799 0.843661 0.238138 Ba\n0.228538 0.500000 0.728538 Ba\n0.918201 0.156339 0.761862 Ba\n0.605523 0.843661 0.761862 Ba\n0.667874 0.667874 0.000000 U\n0.332126 0.332126 0.000000 U\n0.500000 0.000000 0.500000 Fe\n0.161875 0.661875 0.500000 Fe\n0.838125 0.338125 0.500000 Fe\n0.000000 0.000000 0.000000 Fe\n0.744303 0.000000 0.744303 O\n0.416805 0.666416 0.750389 O\n0.083973 0.333584 0.750389 O\n0.584228 0.834762 0.250534 O\n0.248684 0.500255 0.251571 O\n0.915710 0.165358 0.249648 O\n0.415772 0.666306 0.250534 O\n0.084290 0.333938 0.249648 O\n0.751316 0.002887 0.251571 O\n0.255697 0.000000 0.255697 O\n0.916027 0.666416 0.249611 O\n0.583195 0.333584 0.249611 O\n0.415772 0.165238 0.749466 O\n0.084290 0.834642 0.750352 O\n0.751316 0.499745 0.748429 O\n0.584228 0.333694 0.749466 O\n0.248684 0.997113 0.748429 O\n0.915710 0.666062 0.750352 O\n",
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"structure_string": "Ba2 U1 Fe1 O6\n1.0\n0.000000 4.225926 4.225926\n4.225926 0.000000 4.225926\n4.225926 4.225926 0.000000\nBa U Fe O\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Ba\n0.250000 0.250000 0.250000 Ba\n0.500000 0.500000 0.500000 U\n0.000000 0.000000 0.000000 Fe\n0.244864 0.244864 0.755136 O\n0.244864 0.755136 0.755136 O\n0.755136 0.244864 0.244864 O\n0.244864 0.755136 0.244864 O\n0.755136 0.244864 0.755136 O\n0.755136 0.755136 0.244864 O\n",
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{
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{
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"created_at": "2022-09-04T14:43:07.513313Z",
"structure_string": "Ba8 V4 Fe4 O24\n1.0\n2.865017 -4.962354 0.000000\n2.865017 4.962354 0.000000\n0.000000 0.000000 18.780278\nBa V Fe O\n8 4 4 24\ndirect\n0.000000 0.000000 0.500000 Ba\n0.000000 0.000000 0.000000 Ba\n0.333333 0.666667 0.750000 Ba\n0.666667 0.333333 0.250000 Ba\n0.333333 0.666667 0.365308 Ba\n0.666667 0.333333 0.634692 Ba\n0.666667 0.333333 0.865308 Ba\n0.333333 0.666667 0.134692 Ba\n0.333333 0.666667 0.937580 V\n0.666667 0.333333 0.062420 V\n0.666667 0.333333 0.437580 V\n0.333333 0.666667 0.562420 V\n0.000000 0.000000 0.318853 Fe\n0.000000 0.000000 0.681147 Fe\n0.000000 0.000000 0.818853 Fe\n0.000000 0.000000 0.181147 Fe\n0.500000 0.500000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.000000 O\n0.000000 0.500000 0.000000 O\n0.154753 0.845247 0.250000 O\n0.154753 0.309505 0.250000 O\n0.690495 0.845247 0.250000 O\n0.845247 0.154753 0.750000 O\n0.845247 0.690495 0.750000 O\n0.309505 0.154753 0.750000 O\n0.175967 0.824033 0.882665 O\n0.175967 0.351935 0.882665 O\n0.648065 0.824033 0.882665 O\n0.824033 0.175967 0.117335 O\n0.824033 0.648065 0.117335 O\n0.351935 0.175967 0.117335 O\n0.824033 0.175967 0.382665 O\n0.824033 0.648065 0.382665 O\n0.351935 0.175967 0.382665 O\n0.175967 0.824033 0.617335 O\n0.175967 0.351935 0.617335 O\n0.648065 0.824033 0.617335 O\n",
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"nelements": 4,
"elements": [
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],
"chemical_system": "Ba-Fe-O-V",
"density": 5.938518481103398,
"density_atomic": 0.07490538375107758,
"volume": 534.0070098689611,
"volume_molar": 8.039663450643982,
"formula_full": "Ba8 V4 Fe4 O24",
"formula_reduced": "Ba2VFeO6",
"formula_anonymous": "ABC2D6",
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"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -274.7588864,
"band_gap": 0.6837,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 19.9996996,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:59.108000Z",
"spacegroup": 194
},
{
"id": "mp-1272506",
"created_at": "2022-09-04T14:46:20.604298Z",
"structure_string": "Ba4 Fe2 W2 O12\n1.0\n1.702511 4.761760 -2.923001\n5.031746 0.030293 8.774085\n3.392115 -4.785497 -0.031443\nBa Fe W O\n4 2 2 12\ndirect\n0.372673 0.124550 0.626253 Ba\n0.877742 0.624821 0.123054 Ba\n0.127296 0.375426 0.873717 Ba\n0.622170 0.875164 0.376857 Ba\n0.250152 0.749990 0.750126 Fe\n0.750174 0.250124 0.250257 Fe\n0.503884 0.500139 0.497911 W\n0.996106 0.999861 0.002086 W\n0.151251 0.381843 0.379681 O\n0.636817 0.880257 0.883970 O\n0.874544 0.119391 0.122245 O\n0.387287 0.618748 0.616035 O\n0.625451 0.380597 0.377741 O\n0.112703 0.881230 0.883918 O\n0.348703 0.118145 0.120277 O\n0.863119 0.619729 0.615970 O\n0.877046 0.117306 0.650326 O\n0.388736 0.617984 0.144976 O\n0.622938 0.382688 0.849614 O\n0.111208 0.882008 0.354985 O\n",
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"nelements": 4,
"elements": [
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],
"chemical_system": "Ba-Fe-O-W",
"density": 7.12105752511294,
"density_atomic": 0.0702630238899909,
"volume": 284.644737626344,
"volume_molar": 8.570853382895558,
"formula_full": "Ba4 Fe2 W2 O12",
"formula_reduced": "Ba2FeWO6",
"formula_anonymous": "ABC2D6",
"energy": -162.70420074,
"energy_per_atom": -8.135210037,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -141.07220074,
"band_gap": 2.5062,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.33e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:28.073000Z",
"spacegroup": 15
}
]
}