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{
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{
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"structure_string": "Li6 Mn6 Fe2 O16\n1.0\n2.867243 -4.966211 0.000000\n2.867243 4.966211 0.000000\n0.000000 0.000000 9.520852\nLi Mn Fe O\n6 6 2 16\ndirect\n0.167850 0.832150 0.446044 Li\n0.664300 0.832150 0.446044 Li\n0.167850 0.335700 0.446044 Li\n0.832150 0.664300 0.946044 Li\n0.335700 0.167850 0.946044 Li\n0.832150 0.167850 0.946044 Li\n0.166024 0.833976 0.715252 Mn\n0.667952 0.833976 0.715252 Mn\n0.166024 0.332048 0.715252 Mn\n0.833976 0.667952 0.215252 Mn\n0.332048 0.166024 0.215252 Mn\n0.833976 0.166024 0.215252 Mn\n0.333333 0.666667 0.996421 Fe\n0.666667 0.333333 0.496421 Fe\n0.000000 0.000000 0.823172 O\n0.000000 0.000000 0.323172 O\n0.156405 0.843595 0.098115 O\n0.486400 0.972799 0.835452 O\n0.687190 0.843595 0.098115 O\n0.333333 0.666667 0.602562 O\n0.027201 0.513600 0.835452 O\n0.486400 0.513600 0.835452 O\n0.843595 0.687190 0.598115 O\n0.156405 0.312810 0.098115 O\n0.513600 0.486400 0.335452 O\n0.972799 0.486400 0.335452 O\n0.666667 0.333333 0.102562 O\n0.312810 0.156405 0.598115 O\n0.513600 0.027201 0.335452 O\n0.843595 0.156405 0.598115 O\n",
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{
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{
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"structure_string": "Nd9 Ni24 Sn49\n1.0\n6.019212 8.481750 0.000000\n-6.019212 8.481750 0.000000\n0.000000 0.042914 17.112771\nNd Ni Sn\n9 24 49\ndirect\n0.750460 0.249757 0.750406 Nd\n0.249540 0.750243 0.249594 Nd\n0.000000 0.500000 0.000000 Nd\n0.500000 0.000000 0.500000 Nd\n0.000000 0.500000 0.500000 Nd\n0.500000 0.000000 0.000000 Nd\n0.249757 0.750460 0.750406 Nd\n0.750243 0.249540 0.249594 Nd\n0.000000 0.000000 0.000000 Nd\n0.742630 0.097168 0.579739 Ni\n0.242725 0.598312 0.079182 Ni\n0.757275 0.401688 0.920818 Ni\n0.257370 0.902832 0.420261 Ni\n0.097168 0.742630 0.579739 Ni\n0.598312 0.242725 0.079182 Ni\n0.401688 0.757275 0.920818 Ni\n0.902832 0.257370 0.420261 Ni\n0.679967 0.998257 0.839166 Ni\n0.179176 0.499450 0.338692 Ni\n0.820824 0.500550 0.661308 Ni\n0.320033 0.001743 0.160834 Ni\n0.500550 0.820824 0.661308 Ni\n0.001743 0.320033 0.160834 Ni\n0.998257 0.679967 0.839166 Ni\n0.499450 0.179176 0.338692 Ni\n0.239899 0.239899 0.919229 Ni\n0.740761 0.740761 0.419291 Ni\n0.259239 0.259239 0.580709 Ni\n0.760101 0.760101 0.080771 Ni\n0.418523 0.418523 0.740866 Ni\n0.918185 0.918185 0.239745 Ni\n0.081815 0.081815 0.760255 Ni\n0.581477 0.581477 0.259134 Ni\n0.504172 0.251569 0.622693 Sn\n0.002847 0.740119 0.128802 Sn\n0.997153 0.259881 0.871198 Sn\n0.495828 0.748431 0.377307 Sn\n0.251569 0.504172 0.622693 Sn\n0.740119 0.002847 0.128802 Sn\n0.259881 0.997153 0.871198 Sn\n0.748431 0.495828 0.377307 Sn\n0.680638 0.189028 0.935326 Sn\n0.191210 0.682744 0.436682 Sn\n0.808790 0.317256 0.563318 Sn\n0.319362 0.810972 0.064674 Sn\n0.317256 0.808790 0.563318 Sn\n0.810972 0.319362 0.064674 Sn\n0.189028 0.680638 0.935326 Sn\n0.682744 0.191210 0.436682 Sn\n0.684247 0.684247 0.558762 Sn\n0.193489 0.193489 0.062503 Sn\n0.806511 0.806511 0.937497 Sn\n0.315753 0.315753 0.441238 Sn\n0.559485 0.559485 0.686235 Sn\n0.062403 0.062403 0.192838 Sn\n0.937597 0.937597 0.807162 Sn\n0.440515 0.440515 0.313765 Sn\n0.812276 0.555735 0.814986 Sn\n0.313271 0.056880 0.315967 Sn\n0.686729 0.943120 0.684033 Sn\n0.187724 0.444265 0.185014 Sn\n0.555735 0.812276 0.814986 Sn\n0.056880 0.313271 0.315967 Sn\n0.943120 0.686729 0.684033 Sn\n0.444265 0.187724 0.185014 Sn\n0.055203 0.316713 0.685175 Sn\n0.554759 0.817557 0.186958 Sn\n0.445241 0.182443 0.813042 Sn\n0.944797 0.683287 0.314825 Sn\n0.182443 0.445241 0.813042 Sn\n0.683287 0.944797 0.314825 Sn\n0.316713 0.055203 0.685175 Sn\n0.817557 0.554759 0.186958 Sn\n0.129671 0.129671 0.501764 Sn\n0.628369 0.628369 0.002281 Sn\n0.371631 0.371631 0.997719 Sn\n0.870329 0.870329 0.498236 Sn\n0.001552 0.001552 0.630366 Sn\n0.500767 0.500767 0.130717 Sn\n0.499233 0.499233 0.869283 Sn\n0.998448 0.998448 0.369634 Sn\n0.500000 0.500000 0.500000 Sn\n",
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{
"id": "mp-1226077",
"created_at": "2022-09-04T14:39:07.768843Z",
"structure_string": "Co1 Au4\n1.0\n11.696168 -1.452774 0.000000\n11.696168 1.452774 0.000000\n11.515720 0.000000 2.509800\nCo Au\n1 4\ndirect\n0.000000 0.000000 0.000000 Co\n0.606668 0.606668 0.606668 Au\n0.202283 0.202283 0.202283 Au\n0.797717 0.797717 0.797717 Au\n0.393332 0.393332 0.393332 Au\n",
"nsites": 5,
"nelements": 2,
"elements": [
"Co",
"Au"
],
"chemical_system": "Au-Co",
"density": 16.48613714694845,
"density_atomic": 0.05862181184682039,
"volume": 85.29248487005263,
"volume_molar": 10.272866993152547,
"formula_full": "Co1 Au4",
"formula_reduced": "CoAu4",
"formula_anonymous": "AB4",
"energy": -19.44592114,
"energy_per_atom": -3.889184228,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -19.44592114,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.770476,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:39.567000Z",
"spacegroup": 166
},
{
"id": "mp-1183254",
"created_at": "2022-09-04T14:39:10.569697Z",
"structure_string": "Ag6 S2\n1.0\n2.987769 -5.174967 0.000000\n2.987769 5.174967 0.000000\n0.000000 0.000000 4.671398\nAg S\n6 2\ndirect\n0.164942 0.329884 0.250000 Ag\n0.670116 0.835058 0.250000 Ag\n0.164942 0.835058 0.250000 Ag\n0.835058 0.670116 0.750000 Ag\n0.329884 0.164942 0.750000 Ag\n0.835058 0.164942 0.750000 Ag\n0.333333 0.666667 0.750000 S\n0.666667 0.333333 0.250000 S\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Ag",
"S"
],
"chemical_system": "Ag-S",
"density": 8.177007044993303,
"density_atomic": 0.055380710004429595,
"volume": 144.45463049065503,
"volume_molar": 10.874076478106405,
"formula_full": "Ag6 S2",
"formula_reduced": "Ag3S",
"formula_anonymous": "AB3",
"energy": -25.43343909,
"energy_per_atom": -3.17917988625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -24.42743909,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002907,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:32.417000Z",
"spacegroup": 194
}
]
}