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{
"id": "mp-1106170",
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"structure_string": "Gd12 Pt4\n1.0\n6.537278 0.000000 0.000000\n0.000000 7.180227 0.000000\n0.000000 0.000000 9.764928\nGd Pt\n12 4\ndirect\n0.324963 0.679560 0.060108 Gd\n0.175037 0.179560 0.439892 Gd\n0.675037 0.320440 0.560108 Gd\n0.824963 0.820440 0.939892 Gd\n0.675037 0.320440 0.939892 Gd\n0.824963 0.820440 0.560108 Gd\n0.324963 0.679560 0.439892 Gd\n0.175037 0.179560 0.060108 Gd\n0.864818 0.530149 0.250000 Gd\n0.635182 0.030149 0.250000 Gd\n0.135182 0.469851 0.750000 Gd\n0.364818 0.969851 0.750000 Gd\n0.054910 0.887643 0.250000 Pt\n0.445090 0.387643 0.250000 Pt\n0.945090 0.112357 0.750000 Pt\n0.554910 0.612357 0.750000 Pt\n",
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{
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{
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{
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{
"id": "mp-1198564",
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"structure_string": "Eu12 Cu12 Ge12\n1.0\n4.500955 0.000000 0.000000\n0.000000 7.637562 0.000000\n0.000000 0.000000 22.479168\nEu Cu Ge\n12 12 12\ndirect\n0.750000 0.214252 0.998013 Eu\n0.250000 0.785748 0.001987 Eu\n0.250000 0.714252 0.501987 Eu\n0.750000 0.285748 0.498013 Eu\n0.250000 0.706953 0.166203 Eu\n0.750000 0.293047 0.833797 Eu\n0.750000 0.206953 0.333797 Eu\n0.250000 0.793047 0.666203 Eu\n0.750000 0.294111 0.166754 Eu\n0.250000 0.705889 0.833246 Eu\n0.250000 0.794111 0.333246 Eu\n0.750000 0.205889 0.666754 Eu\n0.250000 0.083929 0.097280 Cu\n0.750000 0.916071 0.902720 Cu\n0.750000 0.583929 0.402720 Cu\n0.250000 0.416071 0.597280 Cu\n0.250000 0.086909 0.235742 Cu\n0.750000 0.913091 0.764258 Cu\n0.750000 0.586909 0.264258 Cu\n0.250000 0.413091 0.735742 Cu\n0.750000 0.579979 0.064005 Cu\n0.250000 0.420021 0.935995 Cu\n0.250000 0.079979 0.435995 Cu\n0.750000 0.920021 0.564005 Cu\n0.750000 0.918536 0.229516 Ge\n0.250000 0.081464 0.770484 Ge\n0.250000 0.418536 0.270484 Ge\n0.750000 0.581464 0.729516 Ge\n0.250000 0.408443 0.069070 Ge\n0.750000 0.591557 0.930930 Ge\n0.750000 0.908443 0.430930 Ge\n0.250000 0.091557 0.569070 Ge\n0.750000 0.915221 0.102527 Ge\n0.250000 0.084779 0.897473 Ge\n0.250000 0.415221 0.397473 Ge\n0.750000 0.584779 0.602527 Ge\n",
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{
"id": "mp-1191593",
"created_at": "2022-09-04T14:45:24.645314Z",
"structure_string": "Cs3 Te22\n1.0\n-4.840670 4.840670 10.367967\n4.840670 -4.840670 10.367967\n4.840670 4.840670 -10.367967\nCs Te\n3 22\ndirect\n0.500000 0.500000 0.000000 Cs\n0.827112 0.827112 0.000000 Cs\n0.172888 0.172888 0.000000 Cs\n0.393661 0.594868 0.603047 Te\n0.991822 0.790614 0.396953 Te\n0.790614 0.393661 0.798793 Te\n0.594868 0.991822 0.201207 Te\n0.606339 0.405132 0.396953 Te\n0.008178 0.209386 0.603047 Te\n0.209386 0.606339 0.201207 Te\n0.405132 0.008178 0.798793 Te\n0.331089 0.759579 0.857338 Te\n0.902241 0.473751 0.142662 Te\n0.473751 0.331089 0.571510 Te\n0.759579 0.902241 0.428490 Te\n0.668911 0.240421 0.142662 Te\n0.097759 0.526249 0.857338 Te\n0.526249 0.668911 0.428490 Te\n0.240421 0.097759 0.571510 Te\n0.194975 0.898328 0.093302 Te\n0.805025 0.101672 0.906698 Te\n0.101672 0.194975 0.296647 Te\n0.898328 0.805025 0.703353 Te\n0.500000 0.000000 0.500000 Te\n0.000000 0.500000 0.500000 Te\n",
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{
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{
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{
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{
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{
"id": "mp-1247457",
"created_at": "2022-09-04T14:45:34.543048Z",
"structure_string": "Ca6 Cr6 N10\n1.0\n5.614091 0.017443 -0.041320\n-0.615542 6.834062 0.000235\n-2.019690 -2.796888 7.591104\nCa Cr N\n6 6 10\ndirect\n0.820718 0.424406 0.615565 Ca\n0.179282 0.575594 0.384435 Ca\n0.663125 0.870778 0.883233 Ca\n0.336875 0.129222 0.116767 Ca\n0.652278 0.667948 0.202547 Ca\n0.347722 0.332052 0.797453 Ca\n0.907126 0.324895 0.967840 Cr\n0.092874 0.675105 0.032160 Cr\n0.697451 0.953796 0.568712 Cr\n0.302549 0.046204 0.431288 Cr\n0.112760 0.880532 0.700775 Cr\n0.887240 0.119468 0.299225 Cr\n0.952418 0.111070 0.783500 N\n0.047582 0.888930 0.216500 N\n0.835461 0.712392 0.508299 N\n0.164539 0.287608 0.491701 N\n0.753493 0.537844 0.908932 N\n0.246507 0.462156 0.091068 N\n0.386109 0.933870 0.620047 N\n0.613891 0.066130 0.379953 N\n0.200922 0.774931 0.877437 N\n0.799078 0.225069 0.122563 N\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Ca",
"Cr",
"N"
],
"chemical_system": "Ca-Cr-N",
"density": 3.9558802018478767,
"density_atomic": 0.07568148794851545,
"volume": 290.6919591084962,
"volume_molar": 7.9572177070524,
"formula_full": "Ca6 Cr6 N10",
"formula_reduced": "Ca3Cr3N5",
"formula_anonymous": "A3B3C5",
"energy": -173.88611267000002,
"energy_per_atom": -7.903914212272728,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -170.27611267,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0030134,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:12.142000Z",
"spacegroup": 2
}
]
}