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{
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{
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{
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{
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"structure_string": "Li1 Hf1 Mg14 O15\n1.0\n8.625069 0.000000 0.000000\n0.000000 8.634324 0.000000\n0.000000 0.000000 4.287055\nLi Hf Mg O\n1 1 14 15\ndirect\n0.992373 -0.000000 0.000000 Li\n0.500703 0.500000 0.000000 Hf\n0.999663 0.500000 0.000000 Mg\n0.500650 -0.000000 0.000000 Mg\n0.000316 0.241506 0.500000 Mg\n0.000316 0.758494 0.500000 Mg\n0.500281 0.239474 0.500000 Mg\n0.500281 0.760526 0.500000 Mg\n0.242003 -0.000000 0.500000 Mg\n0.239413 0.500000 0.500000 Mg\n0.758105 -0.000000 0.500000 Mg\n0.761038 0.500000 0.500000 Mg\n0.239262 0.240727 -0.000000 Mg\n0.239262 0.759273 -0.000000 Mg\n0.760713 0.239301 0.000000 Mg\n0.760713 0.760699 0.000000 Mg\n0.251251 0.500000 0.000000 O\n0.742453 -0.000000 0.000000 O\n0.749776 0.500000 0.000000 O\n0.251586 0.253240 0.500000 O\n0.251586 0.746760 0.500000 O\n0.749556 0.250933 0.500000 O\n0.749556 0.749067 0.500000 O\n0.000113 -0.000000 0.500000 O\n0.000100 0.500000 0.500000 O\n0.503244 -0.000000 0.500000 O\n0.500906 0.500000 0.500000 O\n0.999691 0.259171 0.000000 O\n0.999691 0.740829 0.000000 O\n0.502700 0.250279 -0.000000 O\n0.502700 0.749721 -0.000000 O\n",
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{
"id": "mp-760783",
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"structure_string": "Li12 V8 F48\n1.0\n9.450892 0.000000 0.000000\n0.000000 9.264755 0.000000\n0.000000 9.158196 12.752724\nLi V F\n12 8 48\ndirect\n0.263419 0.465285 0.008579 Li\n0.374213 0.735930 0.652696 Li\n0.114662 0.035441 0.365844 Li\n0.874213 0.264070 0.847304 Li\n0.614662 0.964559 0.134156 Li\n0.763419 0.534715 0.491421 Li\n0.236581 0.465285 0.508579 Li\n0.385338 0.035441 0.865844 Li\n0.125787 0.735930 0.152696 Li\n0.885338 0.964559 0.634156 Li\n0.625787 0.264070 0.347304 Li\n0.736581 0.534715 0.991421 Li\n0.533075 0.373355 0.881408 V\n0.033075 0.626645 0.618592 V\n0.469101 0.869984 0.381025 V\n0.969101 0.130016 0.118975 V\n0.030899 0.869984 0.881025 V\n0.530899 0.130016 0.618975 V\n0.966925 0.373355 0.381408 V\n0.466925 0.626645 0.118592 V\n0.660584 0.524971 0.885460 F\n0.909445 0.786197 0.616623 F\n0.868175 0.328983 0.075133 F\n0.571970 0.066081 0.339737 F\n0.382611 0.457934 0.920354 F\n0.182435 0.711348 0.658740 F\n0.434595 0.835436 0.505791 F\n0.003708 0.093646 0.243704 F\n0.309260 0.003581 0.327605 F\n0.128235 0.265062 0.065048 F\n0.496394 0.552951 0.740959 F\n0.073168 0.805291 0.476526 F\n0.573168 0.194709 0.023474 F\n0.996394 0.447049 0.759041 F\n0.628235 0.734938 0.434952 F\n0.809260 0.996419 0.172395 F\n0.503708 0.906354 0.256296 F\n0.934595 0.164564 0.994209 F\n0.682435 0.288652 0.841260 F\n0.882611 0.542066 0.579646 F\n0.409445 0.213803 0.883377 F\n0.160584 0.475029 0.614540 F\n0.071970 0.933919 0.160263 F\n0.368175 0.671017 0.424867 F\n0.631825 0.328983 0.575133 F\n0.928030 0.066081 0.839737 F\n0.839416 0.524971 0.385460 F\n0.590555 0.786197 0.116623 F\n0.117389 0.457934 0.420354 F\n0.317565 0.711348 0.158740 F\n0.065405 0.835436 0.005791 F\n0.496292 0.093646 0.743704 F\n0.190740 0.003581 0.827605 F\n0.371765 0.265062 0.565048 F\n0.003606 0.552951 0.240959 F\n0.426832 0.805291 0.976526 F\n0.926832 0.194709 0.523474 F\n0.503606 0.447049 0.259041 F\n0.871765 0.734938 0.934952 F\n0.690740 0.996419 0.672395 F\n0.996292 0.906354 0.756296 F\n0.565405 0.164564 0.494209 F\n0.817565 0.288652 0.341260 F\n0.617389 0.542066 0.079646 F\n0.428030 0.933919 0.660263 F\n0.131825 0.671017 0.924867 F\n0.090555 0.213803 0.383377 F\n0.339416 0.475029 0.114540 F\n",
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{
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"structure_string": "Ho2 Mn4 Si2 C2\n1.0\n1.850281 -5.288627 0.000000\n1.850281 5.288627 0.000000\n0.000000 0.000000 6.993257\nHo Mn Si C\n2 4 2 2\ndirect\n0.544010 0.455990 0.250000 Ho\n0.455990 0.544010 0.750000 Ho\n0.831887 0.168113 0.061558 Mn\n0.168113 0.831887 0.938442 Mn\n0.168113 0.831887 0.561558 Mn\n0.831887 0.168113 0.438442 Mn\n0.264527 0.735473 0.250000 Si\n0.735473 0.264527 0.750000 Si\n0.000000 0.000000 0.000000 C\n0.000000 0.000000 0.500000 C\n",
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{
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{
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{
"id": "mp-865590",
"created_at": "2022-09-04T14:41:59.523953Z",
"structure_string": "Gd1 Mg1 Cd2\n1.0\n0.000000 3.626584 3.626584\n3.626584 0.000000 3.626584\n3.626584 3.626584 0.000000\nGd Mg Cd\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Gd\n0.000000 0.000000 0.000000 Mg\n0.250000 0.250000 0.250000 Cd\n0.750000 0.750000 0.750000 Cd\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Gd",
"Mg",
"Cd"
],
"chemical_system": "Cd-Gd-Mg",
"density": 7.073836183990402,
"density_atomic": 0.041931149871073395,
"volume": 95.39447432991668,
"volume_molar": 14.361973803524123,
"formula_full": "Gd1 Mg1 Cd2",
"formula_reduced": "GdMgCd2",
"formula_anonymous": "ABC2",
"energy": -18.7584092,
"energy_per_atom": -4.6896023,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -18.7584092,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.0693224,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:34.694000Z",
"spacegroup": 225
},
{
"id": "mp-1228175",
"created_at": "2022-09-04T14:41:58.413027Z",
"structure_string": "Ba10 Li2 Mo4 N14 Cl4\n1.0\n0.000000 -6.143352 0.000000\n-11.215575 0.000000 1.100063\n-0.011652 0.000000 -11.384115\nBa Li Mo N Cl\n10 2 4 14 4\ndirect\n0.750000 0.017612 0.368576 Ba\n0.250000 0.982388 0.631424 Ba\n0.750000 0.375080 0.439010 Ba\n0.250000 0.624920 0.560990 Ba\n0.750000 0.806161 0.884188 Ba\n0.250000 0.193839 0.115812 Ba\n0.750000 0.203310 0.702283 Ba\n0.250000 0.796690 0.297717 Ba\n0.750000 0.504082 0.121479 Ba\n0.250000 0.495918 0.878521 Ba\n0.750000 0.670465 0.374551 Li\n0.250000 0.329535 0.625449 Li\n0.750000 0.824967 0.585454 Mo\n0.250000 0.175033 0.414546 Mo\n0.750000 0.527412 0.725731 Mo\n0.250000 0.472588 0.274269 Mo\n0.504494 0.441288 0.674164 N\n0.004494 0.558712 0.325836 N\n0.495506 0.558712 0.325836 N\n0.995506 0.441288 0.674164 N\n0.750000 0.680111 0.662754 N\n0.250000 0.319889 0.337246 N\n0.750000 0.951107 0.704438 N\n0.250000 0.048893 0.295562 N\n0.507431 0.831353 0.489018 N\n0.007431 0.168647 0.510982 N\n0.492569 0.168647 0.510982 N\n0.992569 0.831353 0.489018 N\n0.750000 0.561786 0.890150 N\n0.250000 0.438214 0.109850 N\n0.750000 0.794596 0.166948 Cl\n0.250000 0.205404 0.833052 Cl\n0.750000 0.211220 0.142197 Cl\n0.250000 0.788780 0.857803 Cl\n",
"nsites": 34,
"nelements": 5,
"elements": [
"Ba",
"Li",
"Mo",
"N",
"Cl"
],
"chemical_system": "Ba-Cl-Li-Mo-N",
"density": 4.463939917696917,
"density_atomic": 0.043342015336113156,
"volume": 784.4582153444705,
"volume_molar": 13.894464097478803,
"formula_full": "Ba10 Li2 Mo4 N14 Cl4",
"formula_reduced": "Ba5LiMo2N7Cl2",
"formula_anonymous": "AB2C2D5E7",
"energy": -237.0064975,
"energy_per_atom": -6.970779338235294,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -229.4964975,
"band_gap": 2.3448,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0024325,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:28.998000Z",
"spacegroup": 11
}
]
}