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{
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{
"id": "mp-1226593",
"created_at": "2022-09-04T14:41:29.509248Z",
"structure_string": "Ce2 Y2 Ga4 Pd8\n1.0\n5.700787 0.000000 0.000000\n0.000000 7.132091 0.000000\n0.000000 0.000000 7.455427\nCe Y Ga Pd\n2 2 4 8\ndirect\n0.899199 0.500000 0.533966 Ce\n0.100801 0.500000 0.033966 Ce\n0.598958 0.000000 0.466412 Y\n0.401042 0.000000 0.966412 Y\n0.598943 0.500000 0.884627 Ga\n0.401057 0.500000 0.384627 Ga\n0.898939 0.000000 0.117779 Ga\n0.101061 0.000000 0.617779 Ga\n0.337331 0.697937 0.680921 Pd\n0.662669 0.302063 0.180921 Pd\n0.164055 0.198168 0.317687 Pd\n0.835945 0.801832 0.817687 Pd\n0.164055 0.801832 0.317687 Pd\n0.835945 0.198168 0.817687 Pd\n0.337331 0.302063 0.680921 Pd\n0.662669 0.697937 0.180921 Pd\n",
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{
"id": "mp-1095496",
"created_at": "2022-09-04T14:41:29.520640Z",
"structure_string": "Er2 Ga8 Ni2\n1.0\n2.060016 -7.576386 0.000000\n2.060016 7.576386 0.000000\n0.000000 0.000000 6.593659\nEr Ga Ni\n2 8 2\ndirect\n0.880542 0.119458 0.750000 Er\n0.119458 0.880542 0.250000 Er\n0.500000 0.500000 0.000000 Ga\n0.500000 0.500000 0.500000 Ga\n0.071024 0.928976 0.750000 Ga\n0.928976 0.071024 0.250000 Ga\n0.684957 0.315043 0.948687 Ga\n0.315043 0.684957 0.051313 Ga\n0.684957 0.315043 0.551313 Ga\n0.315043 0.684957 0.448687 Ga\n0.225484 0.774516 0.750000 Ni\n0.774516 0.225484 0.250000 Ni\n",
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},
{
"id": "mp-1022492",
"created_at": "2022-09-04T14:41:48.679804Z",
"structure_string": "Sr2 Mg12 Zr2\n1.0\n5.275481 0.000000 0.000000\n0.000000 6.952156 0.000000\n0.000000 0.000000 11.214169\nSr Mg Zr\n2 12 2\ndirect\n0.500000 0.500000 0.143991 Sr\n0.500000 0.000000 0.643991 Sr\n0.000000 0.229982 0.091893 Mg\n0.000000 0.770018 0.091893 Mg\n0.000000 0.500000 0.851572 Mg\n0.500000 0.229316 0.903314 Mg\n0.500000 0.770684 0.903314 Mg\n0.500000 0.500000 0.659958 Mg\n0.000000 0.729982 0.591893 Mg\n0.000000 0.270018 0.591893 Mg\n0.000000 0.000000 0.351572 Mg\n0.500000 0.729316 0.403314 Mg\n0.500000 0.270684 0.403314 Mg\n0.500000 0.000000 0.159958 Mg\n0.000000 0.500000 0.354064 Zr\n0.000000 0.000000 0.854064 Zr\n",
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"elements": [
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"density_atomic": 0.03890194486289677,
"volume": 411.2904909096256,
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"formula_full": "Sr2 Mg12 Zr2",
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"spacegroup": 38
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{
"id": "mp-654223",
"created_at": "2022-09-04T14:41:48.632732Z",
"structure_string": "Mn44 Ge32\n1.0\n5.004424 0.000000 0.000000\n0.000000 12.968608 0.000000\n0.000000 0.000000 15.685568\nMn Ge\n44 32\ndirect\n0.750000 0.634863 0.842943 Mn\n0.250000 0.865137 0.342943 Mn\n0.750000 0.134863 0.657057 Mn\n0.250000 0.630447 0.958302 Mn\n0.250000 0.194909 0.247801 Mn\n0.750000 0.805091 0.752199 Mn\n0.501168 0.439755 0.879182 Mn\n0.007263 0.864962 0.175508 Mn\n0.250000 0.251995 0.969247 Mn\n0.507263 0.135038 0.824492 Mn\n0.250000 0.377024 0.494820 Mn\n0.998832 0.939755 0.620818 Mn\n0.250000 0.751995 0.530753 Mn\n0.992737 0.135038 0.824492 Mn\n0.498832 0.560245 0.120818 Mn\n0.001168 0.560245 0.120818 Mn\n0.750000 0.622976 0.505180 Mn\n0.250000 0.933158 0.805679 Mn\n0.750000 0.305091 0.747801 Mn\n0.507263 0.635038 0.675508 Mn\n0.750000 0.566842 0.305679 Mn\n0.498832 0.060245 0.379182 Mn\n0.998832 0.439755 0.879182 Mn\n0.750000 0.869553 0.458302 Mn\n0.250000 0.877024 0.005180 Mn\n0.250000 0.130447 0.541698 Mn\n0.250000 0.694909 0.252199 Mn\n0.992737 0.635038 0.675508 Mn\n0.750000 0.066842 0.194321 Mn\n0.750000 0.248005 0.469247 Mn\n0.492737 0.864962 0.175508 Mn\n0.250000 0.046357 0.093565 Mn\n0.492737 0.364962 0.324492 Mn\n0.250000 0.546357 0.406435 Mn\n0.750000 0.748005 0.030753 Mn\n0.250000 0.365137 0.157057 Mn\n0.501168 0.939755 0.620818 Mn\n0.750000 0.953643 0.906435 Mn\n0.750000 0.453643 0.593565 Mn\n0.007263 0.364962 0.324492 Mn\n0.250000 0.433158 0.694321 Mn\n0.750000 0.122976 0.994820 Mn\n0.001168 0.060245 0.379182 Mn\n0.750000 0.369553 0.041698 Mn\n0.250000 0.295042 0.804463 Ge\n0.750000 0.555955 0.983483 Ge\n0.750000 0.991045 0.755378 Ge\n0.750000 0.948343 0.063220 Ge\n0.250000 0.725944 0.096308 Ge\n0.996731 0.713584 0.387863 Ge\n0.750000 0.704958 0.195537 Ge\n0.750000 0.915458 0.303858 Ge\n0.250000 0.051657 0.936780 Ge\n0.250000 0.508955 0.255378 Ge\n0.503269 0.713584 0.387863 Ge\n0.750000 0.415458 0.196142 Ge\n0.750000 0.274056 0.903692 Ge\n0.750000 0.774056 0.596308 Ge\n0.250000 0.584542 0.803858 Ge\n0.750000 0.491045 0.744622 Ge\n0.750000 0.204958 0.304463 Ge\n0.750000 0.055955 0.516517 Ge\n0.250000 0.444045 0.016517 Ge\n0.496731 0.786416 0.887863 Ge\n0.496731 0.286416 0.612137 Ge\n0.250000 0.795042 0.695537 Ge\n0.250000 0.551657 0.563220 Ge\n0.250000 0.084542 0.696142 Ge\n0.996731 0.213584 0.112137 Ge\n0.750000 0.448343 0.436780 Ge\n0.003269 0.286416 0.612137 Ge\n0.250000 0.225944 0.403692 Ge\n0.003269 0.786416 0.887863 Ge\n0.250000 0.944045 0.483483 Ge\n0.503269 0.213584 0.112137 Ge\n0.250000 0.008955 0.244622 Ge\n",
"nsites": 76,
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"elements": [
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"chemical_system": "Ge-Mn",
"density": 7.734645324559914,
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"volume": 1017.9998432499607,
"volume_molar": 8.066497828564737,
"formula_full": "Mn44 Ge32",
"formula_reduced": "Mn11Ge8",
"formula_anonymous": "A8B11",
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"updated_at": "2021-11-28T01:35:25.058000Z",
"spacegroup": 62
},
{
"id": "mp-1226350",
"created_at": "2022-09-04T14:41:29.549042Z",
"structure_string": "Cr3 Te5\n1.0\n1.994538 -3.454641 0.000000\n1.994538 3.454641 0.000000\n0.000000 0.000000 14.825803\nCr Te\n3 5\ndirect\n0.000000 0.000000 0.500000 Cr\n0.000000 0.000000 0.282225 Cr\n0.000000 0.000000 0.717775 Cr\n0.333333 0.666667 0.815866 Te\n0.333333 0.666667 0.392519 Te\n0.666667 0.333333 0.184134 Te\n0.666667 0.333333 0.607481 Te\n0.000000 0.000000 0.000000 Te\n",
"nsites": 8,
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],
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"formula_full": "Cr3 Te5",
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"energy": -46.49418994,
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{
"id": "mp-772095",
"created_at": "2022-09-04T14:41:29.549896Z",
"structure_string": "Li4 Fe2 Ni6 O16\n1.0\n2.842724 -4.923742 0.000000\n2.842724 4.923742 0.000000\n0.000000 0.000000 9.095883\nLi Fe Ni O\n4 2 6 16\ndirect\n0.333333 0.666667 0.894437 Li\n0.000000 0.000000 0.995957 Li\n0.000000 0.000000 0.495957 Li\n0.666667 0.333333 0.394437 Li\n0.333333 0.666667 0.491140 Fe\n0.666667 0.333333 0.991140 Fe\n0.170238 0.829762 0.213470 Ni\n0.170238 0.340477 0.213470 Ni\n0.659523 0.829762 0.213470 Ni\n0.340477 0.170238 0.713470 Ni\n0.829762 0.659523 0.713470 Ni\n0.829762 0.170238 0.713470 Ni\n0.167920 0.832080 0.591987 O\n0.042447 0.521223 0.346674 O\n0.333333 0.666667 0.111650 O\n0.000000 0.000000 0.304299 O\n0.000000 0.000000 0.804299 O\n0.167920 0.335839 0.591987 O\n0.478777 0.957553 0.346674 O\n0.478777 0.521223 0.346674 O\n0.335839 0.167920 0.091987 O\n0.664161 0.832080 0.591987 O\n0.521223 0.478777 0.846674 O\n0.521223 0.042447 0.846674 O\n0.666667 0.333333 0.611650 O\n0.832080 0.664161 0.091987 O\n0.957553 0.478777 0.846674 O\n0.832080 0.167920 0.091987 O\n",
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{
"id": "mp-1076977",
"created_at": "2022-09-04T14:41:47.518755Z",
"structure_string": "Dy2 Al2 Ge2\n1.0\n2.045087 -5.218013 0.000000\n2.045087 5.218013 0.000000\n0.000000 0.000000 5.751232\nDy Al Ge\n2 2 2\ndirect\n0.689348 0.310652 0.250000 Dy\n0.310652 0.689348 0.750000 Dy\n0.000000 0.000000 0.500000 Al\n0.000000 0.000000 0.000000 Al\n0.393594 0.606406 0.250000 Ge\n0.606406 0.393594 0.750000 Ge\n",
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{
"id": "mp-1028072",
"created_at": "2022-09-04T14:41:30.140382Z",
"structure_string": "Ce1 Mg14 Zn1\n1.0\n6.492056 -0.000000 -0.000000\n-3.246028 5.622285 0.000000\n-0.000000 -0.000000 10.235266\nCe Mg Zn\n1 14 1\ndirect\n0.166667 0.333333 0.625000 Ce\n0.162487 0.831243 0.125000 Mg\n0.182295 0.841147 0.625000 Mg\n0.668757 0.337513 0.125000 Mg\n0.658853 0.317705 0.625000 Mg\n0.668757 0.831243 0.125000 Mg\n0.658853 0.841147 0.625000 Mg\n0.331790 0.168210 0.363479 Mg\n0.331790 0.168210 0.886521 Mg\n0.331790 0.663582 0.363479 Mg\n0.331790 0.663582 0.886521 Mg\n0.836418 0.168210 0.363479 Mg\n0.836418 0.168210 0.886521 Mg\n0.833333 0.666667 0.383600 Mg\n0.833333 0.666667 0.866400 Mg\n0.166667 0.333333 0.125000 Zn\n",
"nsites": 16,
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"formula_full": "Ce1 Mg14 Zn1",
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{
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"structure_string": "Sr3 La1 Ni2 O8\n1.0\n2.739463 -6.195419 0.000000\n2.739463 6.195419 0.000000\n0.000000 0.000000 5.480053\nSr La Ni O\n3 1 2 8\ndirect\n0.641369 0.358631 0.000000 Sr\n0.361004 0.638996 0.000000 Sr\n0.858163 0.141837 0.500000 Sr\n0.138682 0.861318 0.500000 La\n0.497187 0.502813 0.500000 Ni\n0.998292 0.001708 0.000000 Ni\n0.248218 0.241908 0.254845 O\n0.758092 0.751782 0.745155 O\n0.248218 0.241908 0.745155 O\n0.758092 0.751782 0.254845 O\n0.841426 0.158574 0.000000 O\n0.332806 0.667194 0.500000 O\n0.658465 0.341535 0.500000 O\n0.159987 0.840013 0.000000 O\n",
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{
"id": "mp-1027921",
"created_at": "2022-09-04T14:41:29.578846Z",
"structure_string": "Mg14 Zr1 Sn1\n1.0\n6.404548 0.054300 0.000000\n-3.155249 5.465051 0.000000\n0.000000 0.000000 10.325617\nMg Zr Sn\n14 1 1\ndirect\n0.166590 0.333294 0.625000 Mg\n0.166400 0.833199 0.625000 Mg\n0.666776 0.331807 0.125000 Mg\n0.666403 0.333388 0.625000 Mg\n0.666776 0.834968 0.125000 Mg\n0.666403 0.833014 0.625000 Mg\n0.333131 0.168634 0.375437 Mg\n0.333131 0.168634 0.874563 Mg\n0.333131 0.664498 0.375437 Mg\n0.333131 0.664498 0.874563 Mg\n0.835536 0.167769 0.374922 Mg\n0.835536 0.167769 0.875078 Mg\n0.832499 0.666250 0.375171 Mg\n0.832499 0.666250 0.874829 Mg\n0.165279 0.332639 0.125000 Zr\n0.166778 0.833388 0.125000 Sn\n",
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{
"id": "mp-777698",
"created_at": "2022-09-04T14:41:29.587698Z",
"structure_string": "V6 O9\n1.0\n-0.000059 3.081763 0.000097\n-6.808631 1.541007 -0.133118\n-1.318705 0.000264 7.506518\nV O\n6 9\ndirect\n0.033344 0.933394 0.815510 V\n0.650580 0.698847 0.495226 V\n0.685359 0.629214 0.132253 V\n0.314646 0.370786 0.867747 V\n0.349424 0.301150 0.504776 V\n0.966628 0.066615 0.184489 V\n0.559820 0.880299 0.668593 O\n0.174941 0.650095 0.963699 O\n0.113246 0.773564 0.291498 O\n0.225529 0.548943 0.629392 O\n0.774471 0.451060 0.370609 O\n0.886755 0.226445 0.708495 O\n0.825067 0.349893 0.036305 O\n0.440203 0.119693 0.331415 O\n0.499986 0.000002 0.999992 O\n",
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"nelements": 2,
"elements": [
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],
"chemical_system": "O-V",
"density": 4.724242442422593,
"density_atomic": 0.0949086776142264,
"volume": 158.04666524772614,
"volume_molar": 6.345195098469381,
"formula_full": "V6 O9",
"formula_reduced": "V2O3",
"formula_anonymous": "A2B3",
"energy": -135.80225229,
"energy_per_atom": -9.053483486000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -119.41925229,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.000193,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:19.823000Z",
"spacegroup": 12
},
{
"id": "mp-864796",
"created_at": "2022-09-04T14:41:30.209958Z",
"structure_string": "Eu1 Cd1 Hg2\n1.0\n0.000000 3.738329 3.738329\n3.738329 0.000000 3.738329\n3.738329 3.738329 0.000000\nEu Cd Hg\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Eu\n0.500000 0.500000 0.500000 Cd\n0.250000 0.250000 0.250000 Hg\n0.750000 0.750000 0.750000 Hg\n",
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"elements": [
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"Cd",
"Hg"
],
"chemical_system": "Cd-Eu-Hg",
"density": 10.577194558149335,
"density_atomic": 0.038282248347375494,
"volume": 104.48707097095635,
"volume_molar": 15.730896224680228,
"formula_full": "Eu1 Cd1 Hg2",
"formula_reduced": "EuCdHg2",
"formula_anonymous": "ABC2",
"energy": -13.38962193,
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"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 7.1090171,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:24.531000Z",
"spacegroup": 225
}
]
}