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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": "Sr1 Au5\n1.0\n2.862672 -4.958293 0.000000\n2.862672 4.958293 0.000000\n0.000000 0.000000 4.675097\nSr Au\n1 5\ndirect\n0.000000 0.000000 0.000000 Sr\n0.666667 0.333333 0.000000 Au\n0.500000 0.000000 0.500000 Au\n0.500000 0.500000 0.500000 Au\n0.000000 0.500000 0.500000 Au\n0.333333 0.666667 0.000000 Au\n",
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{
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{
"id": "mp-1183957",
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"structure_string": "Cs2 Ac6\n1.0\n4.218308 -7.306324 0.000000\n4.218308 7.306324 0.000000\n0.000000 0.000000 6.559171\nCs Ac\n2 6\ndirect\n0.333333 0.666667 0.750000 Cs\n0.666667 0.333333 0.250000 Cs\n0.159606 0.319212 0.250000 Ac\n0.680788 0.840394 0.250000 Ac\n0.159606 0.840394 0.250000 Ac\n0.840394 0.680788 0.750000 Ac\n0.319212 0.159606 0.750000 Ac\n0.840394 0.159606 0.750000 Ac\n",
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{
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{
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{
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"created_at": "2022-09-04T14:46:23.116301Z",
"structure_string": "Mn6 P24\n1.0\n13.683431 0.000000 0.000000\n0.000000 4.762392 0.000000\n0.000000 1.469083 6.876557\nMn P\n6 24\ndirect\n0.500000 0.000000 0.500000 Mn\n0.665753 0.868372 0.869320 Mn\n0.000000 0.000000 0.000000 Mn\n0.834247 0.868372 0.369320 Mn\n0.165753 0.131628 0.630680 Mn\n0.334247 0.131628 0.130680 Mn\n0.274595 0.922032 0.873391 P\n0.225405 0.922032 0.373391 P\n0.052253 0.790043 0.750041 P\n0.386093 0.735469 0.701286 P\n0.447747 0.790043 0.250041 P\n0.608829 0.643097 0.640269 P\n0.943577 0.628013 0.566688 P\n0.779189 0.508528 0.958091 P\n0.113907 0.735469 0.201286 P\n0.891171 0.643097 0.140269 P\n0.279189 0.491472 0.541909 P\n0.556423 0.628013 0.066688 P\n0.443577 0.371987 0.933312 P\n0.720811 0.508528 0.458091 P\n0.108829 0.356903 0.859731 P\n0.886093 0.264531 0.798714 P\n0.220811 0.491472 0.041909 P\n0.056423 0.371987 0.433312 P\n0.391171 0.356903 0.359731 P\n0.552253 0.209957 0.749959 P\n0.613907 0.264531 0.298714 P\n0.947747 0.209957 0.249959 P\n0.774595 0.077968 0.626609 P\n0.725405 0.077968 0.126609 P\n",
"nsites": 30,
"nelements": 2,
"elements": [
"Mn",
"P"
],
"chemical_system": "Mn-P",
"density": 3.9760976517458197,
"density_atomic": 0.06694683668697027,
"volume": 448.11676674543816,
"volume_molar": 8.995407487523718,
"formula_full": "Mn6 P24",
"formula_reduced": "MnP4",
"formula_anonymous": "AB4",
"energy": -194.14085213,
"energy_per_atom": -6.471361737666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -194.14085213,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.0045182,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:33.046000Z",
"spacegroup": 14
},
{
"id": "mp-1094447",
"created_at": "2022-09-04T14:45:31.256657Z",
"structure_string": "Y3 Mg3\n1.0\n1.735384 -8.770341 0.000000\n1.735384 8.770341 0.000000\n0.000000 0.000000 5.493040\nY Mg\n3 3\ndirect\n0.989887 0.010113 0.000000 Y\n0.665822 0.334178 0.000000 Y\n0.788269 0.211731 0.500000 Y\n0.331798 0.668202 0.000000 Mg\n0.108627 0.891373 0.500000 Mg\n0.448931 0.551069 0.500000 Mg\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Y",
"Mg"
],
"chemical_system": "Mg-Y",
"density": 3.3729008715470123,
"density_atomic": 0.03588363451913346,
"volume": 167.20714276589646,
"volume_molar": 16.782415830227407,
"formula_full": "Y3 Mg3",
"formula_reduced": "YMg",
"formula_anonymous": "AB",
"energy": -24.33818389,
"energy_per_atom": -4.056363981666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -24.33818389,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0995301,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:01.975000Z",
"spacegroup": 38
}
]
}