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{
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{
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{
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{
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"structure_string": "K4 Mg4 P8 H20 O36\n1.0\n0.000000 0.000000 -6.679299\n0.000000 -7.798609 0.000000\n-15.688359 0.000000 0.000000\nK Mg P H O\n4 4 8 20 36\ndirect\n0.124912 0.245506 0.964534 K\n0.375088 0.245506 0.464534 K\n0.875088 0.745506 0.035466 K\n0.624912 0.745506 0.535466 K\n0.063579 0.250621 0.197159 Mg\n0.436421 0.250621 0.697159 Mg\n0.936421 0.750621 0.802841 Mg\n0.563579 0.750621 0.302841 Mg\n0.859538 0.437987 0.362373 P\n0.631953 0.056325 0.864736 P\n0.140462 0.937987 0.637627 P\n0.368047 0.556325 0.135264 P\n0.131953 0.556325 0.635264 P\n0.359538 0.937987 0.137627 P\n0.868047 0.056325 0.364736 P\n0.640462 0.437987 0.862373 P\n0.395245 0.146669 0.268876 H\n0.105334 0.356771 0.767680 H\n0.604755 0.646669 0.731124 H\n0.894666 0.856771 0.232320 H\n0.605334 0.856771 0.732320 H\n0.895245 0.646669 0.231124 H\n0.394666 0.356771 0.267680 H\n0.104755 0.146669 0.768876 H\n0.730092 0.151004 0.109098 H\n0.771998 0.352520 0.606381 H\n0.269908 0.651004 0.890902 H\n0.228002 0.852520 0.393619 H\n0.271998 0.852520 0.893619 H\n0.230092 0.651004 0.390902 H\n0.728002 0.352520 0.106381 H\n0.769908 0.151004 0.609098 H\n0.004448 0.496447 0.488970 H\n0.995552 0.996447 0.511030 H\n0.504448 0.996447 0.011030 H\n0.495552 0.496447 0.988970 H\n0.933477 0.437680 0.271363 O\n0.563744 0.060856 0.772107 O\n0.066523 0.937680 0.728637 O\n0.436256 0.560856 0.227893 O\n0.063744 0.560856 0.727893 O\n0.433477 0.937680 0.228637 O\n0.936256 0.060856 0.272107 O\n0.566523 0.437680 0.771363 O\n0.778548 0.248816 0.387660 O\n0.721452 0.248816 0.887660 O\n0.221452 0.748816 0.612340 O\n0.278548 0.748816 0.112340 O\n0.045345 0.473895 0.422867 O\n0.454576 0.025422 0.926368 O\n0.954655 0.973895 0.577133 O\n0.545424 0.525422 0.073632 O\n0.954576 0.525422 0.573632 O\n0.545345 0.973895 0.077133 O\n0.045424 0.025422 0.426368 O\n0.454655 0.473895 0.922867 O\n0.686909 0.557470 0.382690 O\n0.809506 0.939228 0.882304 O\n0.313091 0.057470 0.617310 O\n0.190494 0.439228 0.117696 O\n0.309506 0.439228 0.617696 O\n0.186909 0.057470 0.117310 O\n0.690494 0.939228 0.382304 O\n0.813091 0.557470 0.882690 O\n0.818555 0.252193 0.110251 O\n0.681445 0.252193 0.610251 O\n0.181445 0.752193 0.889749 O\n0.318555 0.752193 0.389749 O\n0.317129 0.251591 0.282388 O\n0.182871 0.251591 0.782388 O\n0.682871 0.751591 0.717612 O\n0.817129 0.751591 0.217612 O\n",
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{
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"nelements": 2,
"elements": [
"V",
"I"
],
"chemical_system": "I-V",
"density": 4.836882798052367,
"density_atomic": 0.028674336673207255,
"volume": 104.62316998611311,
"volume_molar": 21.00184854712602,
"formula_full": "V1 I2",
"formula_reduced": "VI2",
"formula_anonymous": "AB2",
"energy": -14.35542344,
"energy_per_atom": -4.785141146666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -13.59742344,
"band_gap": 1.0370000000000004,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.0008342,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:30.813000Z",
"spacegroup": 164
},
{
"id": "mp-757564",
"created_at": "2022-09-04T14:48:25.680437Z",
"structure_string": "Li5 Mn3 Fe2 O10\n1.0\n5.222353 0.000000 0.000000\n-0.856526 5.163713 0.000000\n-2.464253 -2.276905 7.059399\nLi Mn Fe O\n5 3 2 10\ndirect\n0.079063 0.789318 0.585466 Li\n0.719248 0.605155 0.218116 Li\n0.500000 0.500000 0.500000 Li\n0.280752 0.394845 0.781884 Li\n0.920937 0.210682 0.414534 Li\n0.500000 0.000000 0.000000 Mn\n0.105003 0.302395 0.102882 Mn\n0.894997 0.697605 0.897118 Mn\n0.302859 0.897560 0.312085 Fe\n0.697141 0.102440 0.687915 Fe\n0.912622 0.925767 0.143498 O\n0.284622 0.676547 0.040846 O\n0.685879 0.864584 0.449684 O\n0.530142 0.768931 0.771847 O\n0.112588 0.543458 0.334715 O\n0.887412 0.456542 0.665285 O\n0.469858 0.231069 0.228153 O\n0.314121 0.135416 0.550316 O\n0.715378 0.323453 0.959154 O\n0.087378 0.074233 0.856502 O\n",
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"nelements": 4,
"elements": [
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],
"chemical_system": "Fe-Li-Mn-O",
"density": 4.110183574029533,
"density_atomic": 0.10505916536739311,
"volume": 190.36892145544627,
"volume_molar": 5.7321422066704075,
"formula_full": "Li5 Mn3 Fe2 O10",
"formula_reduced": "Li5Mn3(FeO5)2",
"formula_anonymous": "A2B3C5D10",
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"energy_per_atom": -7.218806035,
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"updated_at": "2021-11-28T01:39:03.474000Z",
"spacegroup": 2
}
]
}