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{
"id": "mp-2762",
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{
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"structure_string": "Cr8 N16\n1.0\n5.381642 0.000000 0.000000\n0.000000 9.331661 0.000000\n0.000000 6.140572 8.936023\nCr N\n8 16\ndirect\n0.770538 0.370962 0.326312 Cr\n0.270538 0.629038 0.173688 Cr\n0.229462 0.629038 0.673688 Cr\n0.729462 0.370962 0.826312 Cr\n0.594544 0.120077 0.202960 Cr\n0.094544 0.879923 0.297040 Cr\n0.405456 0.879923 0.797040 Cr\n0.905456 0.120077 0.702960 Cr\n0.668276 0.221263 0.293083 N\n0.168276 0.778737 0.206917 N\n0.331724 0.778737 0.706917 N\n0.831724 0.221263 0.793083 N\n0.848393 0.260899 0.514594 N\n0.348393 0.739101 0.985406 N\n0.151607 0.739101 0.485406 N\n0.651607 0.260899 0.014594 N\n0.533081 0.518319 0.279961 N\n0.033081 0.481681 0.220039 N\n0.466919 0.481681 0.720039 N\n0.966919 0.518319 0.779961 N\n0.781093 0.940663 0.271085 N\n0.281093 0.059337 0.228915 N\n0.218907 0.059337 0.728915 N\n0.718907 0.940663 0.771085 N\n",
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},
{
"id": "mp-1205528",
"created_at": "2022-09-04T14:41:35.471257Z",
"structure_string": "Sm2 Si2 Os4 C2\n1.0\n1.966327 -5.560592 0.000000\n1.966327 5.560592 0.000000\n0.000000 0.000000 7.182781\nSm Si Os C\n2 2 4 2\ndirect\n0.547470 0.452530 0.250000 Sm\n0.452530 0.547470 0.750000 Sm\n0.268555 0.731445 0.250000 Si\n0.731445 0.268555 0.750000 Si\n0.834153 0.165847 0.059675 Os\n0.165847 0.834153 0.940325 Os\n0.165847 0.834153 0.559675 Os\n0.834153 0.165847 0.440325 Os\n0.000000 0.000000 0.000000 C\n0.000000 0.000000 0.500000 C\n",
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"formula_full": "Sm2 Si2 Os4 C2",
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{
"id": "mp-1246337",
"created_at": "2022-09-04T14:40:15.423545Z",
"structure_string": "Co2 Re2 N4\n1.0\n2.824176 0.000000 0.000000\n-1.412088 2.445953 0.000000\n0.000000 0.000000 11.258707\nCo Re N\n2 2 4\ndirect\n0.000000 0.000000 0.000000 Co\n0.000000 0.000000 0.500000 Co\n0.666682 0.333362 0.250000 Re\n0.333318 0.666638 0.750000 Re\n0.666644 0.333288 0.633435 N\n0.333356 0.666712 0.366565 N\n0.333356 0.666712 0.133435 N\n0.666644 0.333288 0.866565 N\n",
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{
"id": "mp-1025372",
"created_at": "2022-09-04T14:45:53.168710Z",
"structure_string": "Y2 Cr2 C3\n1.0\n1.691845 5.229830 0.000000\n-1.691845 5.229830 0.000000\n0.000000 1.516392 5.370020\nY Cr C\n2 2 3\ndirect\n0.394226 0.394226 0.317643 Y\n0.605774 0.605774 0.682357 Y\n0.156678 0.156678 0.108878 Cr\n0.843322 0.843322 0.891122 Cr\n0.714044 0.714044 0.228412 C\n0.285956 0.285956 0.771588 C\n0.000000 0.000000 0.000000 C\n",
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{
"id": "mp-1235318",
"created_at": "2022-09-04T14:44:30.008831Z",
"structure_string": "Sr1 Li1 U2 O6\n1.0\n3.193617 0.000000 2.255341\n-0.110740 5.758947 10.325720\n-0.073827 0.000000 6.883812\nSr Li U O\n1 1 2 6\ndirect\n0.000000 0.666667 0.000000 Sr\n0.500000 0.666667 0.500000 Li\n0.000000 0.017853 0.973222 U\n0.000000 0.315480 0.026778 U\n0.270229 0.317924 0.252782 O\n0.212141 0.666667 0.288013 O\n0.729771 0.015409 0.747218 O\n0.270229 0.015409 0.206557 O\n0.729771 0.317924 0.793443 O\n0.787859 0.666667 0.711987 O\n",
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"formula_full": "Sr1 Li1 U2 O6",
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{
"id": "mp-1096966",
"created_at": "2022-09-04T14:42:01.952209Z",
"structure_string": "Cr28 N56\n1.0\n-2.562649 -8.798189 0.000000\n0.035348 -0.010296 -13.523700\n16.531717 -0.042888 4.474006\nCr N\n28 56\ndirect\n0.863716 0.927767 0.103099 Cr\n0.239383 0.927767 0.103099 Cr\n0.136284 0.072233 0.896901 Cr\n0.760617 0.072233 0.896901 Cr\n0.008064 0.126417 0.382827 Cr\n0.374763 0.126417 0.382827 Cr\n0.991936 0.873583 0.617173 Cr\n0.625237 0.873583 0.617173 Cr\n0.826446 0.892374 0.281906 Cr\n0.455460 0.892374 0.281906 Cr\n0.173554 0.107626 0.718094 Cr\n0.544540 0.107626 0.718094 Cr\n0.734718 0.159835 0.093274 Cr\n0.358555 0.159835 0.093274 Cr\n0.265282 0.840165 0.906726 Cr\n0.641445 0.840165 0.906726 Cr\n0.952309 0.310088 0.275289 Cr\n0.322980 0.310088 0.275289 Cr\n0.047691 0.689912 0.724711 Cr\n0.677020 0.689912 0.724711 Cr\n0.603965 0.236710 0.580347 Cr\n0.976382 0.236710 0.580347 Cr\n0.396035 0.763290 0.419653 Cr\n0.023618 0.763290 0.419653 Cr\n0.890924 0.525819 0.409112 Cr\n0.518188 0.525819 0.409112 Cr\n0.109076 0.474181 0.590888 Cr\n0.481812 0.474181 0.590888 Cr\n0.051462 0.944816 0.102925 N\n0.948538 0.055184 0.897075 N\n0.187556 0.095551 0.375112 N\n0.812444 0.904449 0.624888 N\n0.635373 0.869018 0.270746 N\n0.364627 0.130982 0.729254 N\n0.545085 0.173382 0.090170 N\n0.454915 0.826618 0.909830 N\n0.138556 0.334346 0.277112 N\n0.861444 0.665654 0.722888 N\n0.782712 0.220720 0.565423 N\n0.217288 0.779280 0.434577 N\n0.708864 0.547486 0.417728 N\n0.291136 0.452514 0.582272 N\n0.952132 0.219441 0.330148 N\n0.378016 0.219441 0.330148 N\n0.047868 0.780559 0.669852 N\n0.621984 0.780559 0.669852 N\n0.017626 0.172736 0.488048 N\n0.470423 0.172736 0.488048 N\n0.982374 0.827264 0.511952 N\n0.529577 0.827264 0.511952 N\n0.858140 0.874457 0.183310 N\n0.325170 0.874457 0.183310 N\n0.141860 0.125543 0.816690 N\n0.674830 0.125543 0.816690 N\n0.846087 0.260324 0.172012 N\n0.325925 0.260324 0.172012 N\n0.153913 0.739676 0.827988 N\n0.674076 0.739676 0.827988 N\n0.764330 0.849832 0.005714 N\n0.241384 0.849832 0.005714 N\n0.235670 0.150168 0.994286 N\n0.758616 0.150168 0.994286 N\n0.928361 0.814447 0.339166 N\n0.410805 0.814447 0.339166 N\n0.071639 0.185553 0.660834 N\n0.589195 0.185553 0.660834 N\n0.000000 0.500000 0.500000 N\n0.500000 0.500000 0.500000 N\n0.785817 0.046578 0.117178 N\n0.331361 0.046578 0.117178 N\n0.214183 0.953422 0.882822 N\n0.668639 0.953422 0.882822 N\n0.883331 0.422151 0.324477 N\n0.441146 0.422151 0.324477 N\n0.116669 0.577849 0.675523 N\n0.558854 0.577849 0.675523 N\n0.883401 0.017047 0.340059 N\n0.456658 0.017047 0.340059 N\n0.116599 0.982953 0.659941 N\n0.543342 0.982953 0.659941 N\n0.574516 0.365838 0.605381 N\n0.030865 0.365838 0.605381 N\n0.425484 0.634162 0.394619 N\n0.969135 0.634162 0.394619 N\n",
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{
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"structure_string": "Zr3 Mn8 Si1\n1.0\n2.426256 -4.202399 0.000000\n2.426256 4.202399 0.000000\n0.000000 0.000000 8.049935\nZr Mn Si\n3 8 1\ndirect\n0.333333 0.666667 0.556043 Zr\n0.333333 0.666667 0.935175 Zr\n0.000000 0.000000 0.079240 Zr\n0.666667 0.333333 0.496304 Mn\n0.666667 0.333333 0.992856 Mn\n0.495676 0.504324 0.256483 Mn\n0.495676 0.991353 0.256483 Mn\n0.008647 0.504324 0.256483 Mn\n0.841015 0.158985 0.744979 Mn\n0.841015 0.682031 0.744979 Mn\n0.317969 0.158985 0.744979 Mn\n0.000000 0.000000 0.436055 Si\n",
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{
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{
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{
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"energy_uncorrected": -80.07421757,
"band_gap": 2.8469999999999995,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.0000001,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:48.708000Z",
"spacegroup": 216
},
{
"id": "mp-1096928",
"created_at": "2022-09-04T14:41:26.286229Z",
"structure_string": "Cr3 N6\n1.0\n5.450034 0.000000 0.000000\n2.719862 4.744889 0.000000\n0.090526 0.146032 5.990887\nCr N\n3 6\ndirect\n0.288020 0.287633 0.338953 Cr\n0.274342 0.777630 0.672176 Cr\n0.798171 0.288496 0.006606 Cr\n0.023272 0.372436 0.155442 N\n0.584972 0.224637 0.199784 N\n0.194472 0.565801 0.523061 N\n0.580377 0.558157 0.838023 N\n0.999973 0.997072 0.852881 N\n0.340402 0.983138 0.497075 N\n",
"nsites": 9,
"nelements": 2,
"elements": [
"Cr",
"N"
],
"chemical_system": "Cr-N",
"density": 2.572737707163985,
"density_atomic": 0.05809330873129578,
"volume": 154.92317784184942,
"volume_molar": 10.366324266112558,
"formula_full": "Cr3 N6",
"formula_reduced": "CrN2",
"formula_anonymous": "AB2",
"energy": -79.77345718,
"energy_per_atom": -8.863717464444443,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -77.60745718,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 6.3e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:13.538000Z",
"spacegroup": 1
}
]
}