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{
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"structure_string": "Sr2 Pr2 Mg1 Fe2 Ru2 O12\n1.0\n-0.001533 -5.680657 0.119308\n-5.468840 -0.001478 0.165393\n0.225757 0.181016 -9.194625\nSr Pr Mg Fe Ru O\n2 2 1 2 2 12\ndirect\n0.533311 0.511622 0.713720 Sr\n0.951374 0.046385 0.246105 Sr\n0.031084 0.953562 0.745183 Pr\n0.420937 0.534277 0.336332 Pr\n0.553051 0.549230 0.031023 Mg\n0.042840 0.469552 0.960905 Fe\n0.491498 0.020555 0.525048 Fe\n0.979628 0.494042 0.508343 Ru\n0.516626 0.015285 0.981244 Ru\n0.977045 0.384748 0.717857 O\n0.451189 0.099319 0.780287 O\n0.998251 0.588599 0.307597 O\n0.539658 0.845395 0.174231 O\n0.214483 0.216606 0.457602 O\n0.776458 0.268024 0.028360 O\n0.764221 0.758096 0.911866 O\n0.259514 0.728803 0.559757 O\n0.755389 0.781114 0.556771 O\n0.283770 0.720220 0.915015 O\n0.310365 0.298650 0.088397 O\n0.696927 0.275440 0.446029 O\n",
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{
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{
"id": "mp-866200",
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"structure_string": "Li2 Sm1 Tl1\n1.0\n0.000000 3.475553 3.475553\n3.475553 0.000000 3.475553\n3.475553 3.475553 0.000000\nLi Sm Tl\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Li\n0.750000 0.750000 0.750000 Li\n0.500000 0.500000 0.500000 Sm\n0.000000 0.000000 0.000000 Tl\n",
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{
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"structure_string": "V4 Cr8 O24\n1.0\n5.171599 0.000000 0.000000\n0.000000 5.423874 0.000000\n0.000000 0.000000 13.907451\nV Cr O\n4 8 24\ndirect\n0.750000 0.658434 0.000000 V\n0.750000 0.158434 0.500000 V\n0.250000 0.341566 0.000000 V\n0.250000 0.841566 0.500000 V\n0.009366 0.857723 0.174299 Cr\n0.009366 0.357723 0.325701 Cr\n0.990634 0.642277 0.674299 Cr\n0.990634 0.142277 0.825701 Cr\n0.509366 0.642277 0.325701 Cr\n0.490634 0.357723 0.674299 Cr\n0.509366 0.142277 0.174299 Cr\n0.490634 0.857723 0.825701 Cr\n0.937475 0.890099 0.569755 O\n0.809483 0.382990 0.593456 O\n0.809483 0.882990 0.906544 O\n0.937475 0.390099 0.930245 O\n0.846820 0.629819 0.259867 O\n0.846820 0.129819 0.240133 O\n0.653180 0.629819 0.740133 O\n0.653180 0.129819 0.759867 O\n0.690517 0.882990 0.093456 O\n0.562525 0.390099 0.069755 O\n0.562525 0.890099 0.430245 O\n0.690517 0.382990 0.406544 O\n0.309483 0.617010 0.593456 O\n0.437475 0.109901 0.569755 O\n0.437475 0.609901 0.930245 O\n0.309483 0.117010 0.906544 O\n0.346820 0.870181 0.240133 O\n0.346820 0.370181 0.259867 O\n0.153180 0.870181 0.759867 O\n0.153180 0.370181 0.740133 O\n0.190517 0.117010 0.093456 O\n0.062525 0.109901 0.430245 O\n0.190517 0.617010 0.406544 O\n0.062525 0.609901 0.069755 O\n",
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{
"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",
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{
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{
"id": "mp-1246554",
"created_at": "2022-09-04T14:39:10.753220Z",
"structure_string": "Fe6 Sb2 N2\n1.0\n0.000000 -5.453965 0.000000\n-2.767998 -2.726983 -3.836708\n2.767998 -2.726983 -3.836708\nFe Sb N\n6 2 2\ndirect\n0.274033 0.225967 0.725967 Fe\n0.225967 0.774033 0.274033 Fe\n0.725967 0.774033 0.274033 Fe\n0.774033 0.225967 0.725967 Fe\n0.250000 0.296279 0.203721 Fe\n0.750000 0.703721 0.796279 Fe\n0.750000 0.251798 0.248202 Sb\n0.250000 0.748202 0.751798 Sb\n0.500000 0.000000 0.000000 N\n0.000000 0.500000 0.500000 N\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Fe",
"Sb",
"N"
],
"chemical_system": "Fe-N-Sb",
"density": 8.69535016250385,
"density_atomic": 0.08632431446012856,
"volume": 115.84221736992532,
"volume_molar": 6.976181389522073,
"formula_full": "Fe6 Sb2 N2",
"formula_reduced": "Fe3SbN",
"formula_anonymous": "ABC3",
"energy": -76.14361763,
"energy_per_atom": -7.614361763,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -75.03761763,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.7977491,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:31.870000Z",
"spacegroup": 74
},
{
"id": "mp-776124",
"created_at": "2022-09-04T14:39:20.346003Z",
"structure_string": "Fe3 Cu2 Te1 P6 O24\n1.0\n7.507622 -4.332278 0.000000\n7.507622 4.332278 0.000000\n5.007678 0.000000 7.075039\nFe Cu Te P O\n3 2 1 6 24\ndirect\n0.144600 0.144600 0.144600 Fe\n0.355478 0.355478 0.355478 Fe\n0.642905 0.642905 0.642905 Fe\n0.009318 0.009318 0.009318 Cu\n0.500127 0.500127 0.500127 Cu\n0.857016 0.857016 0.857016 Te\n0.252918 0.955204 0.536869 P\n0.536869 0.252918 0.955204 P\n0.955204 0.536869 0.252918 P\n0.045175 0.453733 0.744865 P\n0.453733 0.744865 0.045175 P\n0.744865 0.045175 0.453733 P\n0.115746 0.511630 0.299377 O\n0.299377 0.115746 0.511630 O\n0.056925 0.268563 0.914199 O\n0.511630 0.299377 0.115746 O\n0.014149 0.619519 0.803944 O\n0.236537 0.445773 0.583347 O\n0.268563 0.914199 0.056925 O\n0.445773 0.583347 0.236537 O\n0.185639 0.993921 0.386114 O\n0.583347 0.236537 0.445773 O\n0.079096 0.941344 0.738976 O\n0.386114 0.185639 0.993921 O\n0.619519 0.803944 0.014149 O\n0.914199 0.056925 0.268563 O\n0.409056 0.760324 0.563447 O\n0.803944 0.014149 0.619519 O\n0.563447 0.409056 0.760324 O\n0.738976 0.079096 0.941344 O\n0.760324 0.563447 0.409056 O\n0.993921 0.386114 0.185639 O\n0.502464 0.688661 0.883044 O\n0.941344 0.738976 0.079096 O\n0.688661 0.883044 0.502464 O\n0.883044 0.502464 0.688661 O\n",
"nsites": 36,
"nelements": 5,
"elements": [
"Fe",
"Cu",
"Te",
"P",
"O"
],
"chemical_system": "Cu-Fe-O-P-Te",
"density": 3.579376427465644,
"density_atomic": 0.07822128593471352,
"volume": 460.2327815224999,
"volume_molar": 7.6988516463745045,
"formula_full": "Fe3 Cu2 Te1 P6 O24",
"formula_reduced": "Fe3Cu2Te(PO4)6",
"formula_anonymous": "AB2C3D6E24",
"energy": -264.76414299,
"energy_per_atom": -7.354559527499999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -241.50814299,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 15.9998327,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:32.121000Z",
"spacegroup": 146
}
]
}