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{
"id": "mp-504498",
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{
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{
"id": "mp-1217382",
"created_at": "2022-09-04T14:39:18.388310Z",
"structure_string": "Th1 Fe4 Co1\n1.0\n0.000000 0.000000 -4.052685\n-5.072273 -0.002353 0.000000\n-2.534098 4.381896 0.000000\nTh Fe Co\n1 4 1\ndirect\n0.000000 0.000042 0.999957 Th\n0.000000 0.666448 0.666873 Fe\n0.500000 0.500251 0.500150 Fe\n0.500000 0.500240 0.999587 Fe\n0.500000 0.999597 0.500185 Fe\n0.000000 0.333322 0.333348 Co\n",
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{
"id": "mp-777876",
"created_at": "2022-09-04T14:39:12.529938Z",
"structure_string": "Fe10 O6 F14\n1.0\n4.797136 -0.058281 0.012717\n-0.058281 4.797136 0.012717\n0.042583 0.042583 15.682115\nFe O F\n10 6 14\ndirect\n0.979052 0.954002 0.993979 Fe\n0.034259 0.034571 0.199207 Fe\n0.965429 0.965741 0.400794 Fe\n0.045998 0.020948 0.606021 Fe\n0.028939 0.971061 0.800000 Fe\n0.500594 0.493098 0.100793 Fe\n0.506902 0.499406 0.499207 Fe\n0.500981 0.499019 0.300000 Fe\n0.473927 0.514144 0.695234 Fe\n0.485856 0.526073 0.904766 Fe\n0.189998 0.819837 0.700546 O\n0.180163 0.810002 0.899454 O\n0.332925 0.330374 0.200242 O\n0.310338 0.310395 0.589640 O\n0.689605 0.689662 0.010360 O\n0.669626 0.667075 0.399758 O\n0.198556 0.798441 0.096355 F\n0.205557 0.794443 0.300000 F\n0.201559 0.801444 0.503645 F\n0.282894 0.283665 0.009209 F\n0.288712 0.286532 0.398196 F\n0.292943 0.302043 0.802603 F\n0.713468 0.711288 0.201804 F\n0.716335 0.717106 0.590791 F\n0.697957 0.707057 0.797397 F\n0.802899 0.195711 0.094980 F\n0.804289 0.197101 0.505020 F\n0.795277 0.204723 0.300000 F\n0.795196 0.190233 0.898933 F\n0.809767 0.204804 0.701067 F\n",
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"formula_full": "Fe10 O6 F14",
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{
"id": "mp-1031564",
"created_at": "2022-09-04T14:39:12.545737Z",
"structure_string": "Mg6 Cd1 Sn1 O8\n1.0\n9.036811 0.000000 0.000000\n0.000000 4.517613 0.000000\n0.000000 0.000000 4.517613\nMg Cd Sn O\n6 1 1 8\ndirect\n-0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.500000 Mg\n0.257044 -0.000000 0.500000 Mg\n0.742956 0.000000 0.500000 Mg\n0.257044 0.500000 -0.000000 Mg\n0.742956 0.500000 0.000000 Mg\n0.500000 -0.000000 -0.000000 Cd\n0.000000 0.000000 -0.000000 Sn\n0.252455 -0.000000 -0.000000 O\n0.747545 0.000000 0.000000 O\n0.249370 0.500000 0.500000 O\n0.750630 0.500000 0.500000 O\n0.000000 0.000000 0.500000 O\n0.500000 -0.000000 0.500000 O\n-0.000000 0.500000 -0.000000 O\n0.500000 0.500000 -0.000000 O\n",
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{
"id": "mp-1361",
"created_at": "2022-09-04T14:39:12.546676Z",
"structure_string": "Ir8 Se16\n1.0\n3.806903 0.000000 0.000000\n0.000000 6.021498 0.000000\n0.000000 0.000000 21.262684\nIr Se\n8 16\ndirect\n0.250000 0.941382 0.805005 Ir\n0.750000 0.058618 0.194995 Ir\n0.750000 0.441382 0.694995 Ir\n0.250000 0.558618 0.305005 Ir\n0.250000 0.930444 0.576561 Ir\n0.750000 0.069556 0.423439 Ir\n0.750000 0.430444 0.923439 Ir\n0.250000 0.569556 0.076561 Ir\n0.250000 0.572535 0.861582 Se\n0.750000 0.427465 0.138418 Se\n0.750000 0.072535 0.638418 Se\n0.250000 0.927465 0.361582 Se\n0.250000 0.182738 0.261310 Se\n0.750000 0.817262 0.738690 Se\n0.750000 0.682738 0.238690 Se\n0.250000 0.317262 0.761310 Se\n0.250000 0.277324 0.990792 Se\n0.750000 0.722676 0.009208 Se\n0.750000 0.777324 0.509208 Se\n0.250000 0.222676 0.490792 Se\n0.250000 0.951935 0.122001 Se\n0.750000 0.048065 0.877999 Se\n0.750000 0.451935 0.377999 Se\n0.250000 0.548065 0.622001 Se\n",
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{
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"structure_string": "Na2 Mn4 Fe2 Ag2 P6 O24\n1.0\n6.429409 6.108726 0.000000\n-6.429409 6.108726 0.000000\n0.000000 2.722486 6.004251\nNa Mn Fe Ag P O\n2 4 2 2 6 24\ndirect\n0.500668 0.499548 0.251188 Na\n0.500452 0.499332 0.748812 Na\n0.265815 0.734185 0.500000 Mn\n0.730144 0.269856 0.000000 Mn\n0.374098 0.066154 0.612356 Mn\n0.933846 0.625902 0.387644 Mn\n0.618656 0.936063 0.883214 Fe\n0.063937 0.381344 0.116786 Fe\n0.989844 0.010156 0.500000 Ag\n0.014665 0.985335 0.000000 Ag\n0.714568 0.285432 0.500000 P\n0.288408 0.711592 0.000000 P\n0.651933 0.872958 0.379245 P\n0.127042 0.348067 0.620755 P\n0.349027 0.130055 0.119049 P\n0.869945 0.650973 0.880951 P\n0.603184 0.948996 0.570412 O\n0.051004 0.396816 0.429588 O\n0.408393 0.049496 0.933999 O\n0.950504 0.591607 0.066001 O\n0.549829 0.262892 0.473578 O\n0.737108 0.450171 0.526422 O\n0.464675 0.738253 0.997055 O\n0.261747 0.535325 0.002945 O\n0.258836 0.819232 0.788430 O\n0.180768 0.741164 0.211570 O\n0.736486 0.162895 0.714488 O\n0.837105 0.263514 0.285512 O\n0.319346 0.000664 0.348263 O\n0.999336 0.680654 0.651737 O\n0.658116 0.997182 0.149527 O\n0.002818 0.341884 0.850473 O\n0.273443 0.469481 0.568974 O\n0.530519 0.726557 0.431026 O\n0.727308 0.527172 0.924512 O\n0.472828 0.272692 0.075488 O\n0.163290 0.174562 0.645107 O\n0.825438 0.836710 0.354893 O\n0.811591 0.816721 0.881407 O\n0.183279 0.188409 0.118593 O\n",
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{
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"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -32.6995284,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 22.193221,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:43.935000Z",
"spacegroup": 139
},
{
"id": "mp-1221008",
"created_at": "2022-09-04T14:39:08.424806Z",
"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",
"nsites": 82,
"nelements": 3,
"elements": [
"Nd",
"Ni",
"Sn"
],
"chemical_system": "Nd-Ni-Sn",
"density": 8.100227300195478,
"density_atomic": 0.04692868780080706,
"volume": 1747.3320444853732,
"volume_molar": 12.832536007743293,
"formula_full": "Nd9 Ni24 Sn49",
"formula_reduced": "Nd9Ni24Sn49",
"formula_anonymous": "A9B24C49",
"energy": -407.57129338,
"energy_per_atom": -4.9703816265853655,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -407.57129338,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0153714,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:40.224000Z",
"spacegroup": 12
}
]
}