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{
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{
"id": "mp-1079408",
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"structure_string": "Li5 In4\n1.0\n2.387422 -4.135137 0.000000\n2.387422 4.135137 0.000000\n0.000000 0.000000 8.975497\nLi In\n5 4\ndirect\n0.666667 0.333333 0.382589 Li\n0.333333 0.666667 0.617411 Li\n0.000000 0.000000 0.500000 Li\n0.666667 0.333333 0.048330 Li\n0.333333 0.666667 0.951670 Li\n0.000000 0.000000 0.834994 In\n0.000000 0.000000 0.165006 In\n0.666667 0.333333 0.702866 In\n0.333333 0.666667 0.297134 In\n",
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{
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"structure_string": "Hf4 Al8\n1.0\n2.624055 -4.544996 0.000000\n2.624055 4.544996 0.000000\n0.000000 0.000000 8.727153\nHf Al\n4 8\ndirect\n0.333333 0.666667 0.436319 Hf\n0.666667 0.333333 0.936319 Hf\n0.666667 0.333333 0.563681 Hf\n0.333333 0.666667 0.063681 Hf\n0.170569 0.341139 0.750000 Al\n0.829431 0.170569 0.250000 Al\n0.341139 0.170569 0.250000 Al\n0.658861 0.829431 0.750000 Al\n0.000000 0.000000 0.000000 Al\n0.000000 0.000000 0.500000 Al\n0.829431 0.658861 0.250000 Al\n0.170569 0.829431 0.750000 Al\n",
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"formula_full": "Hf4 Al8",
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},
{
"id": "mp-1196809",
"created_at": "2022-09-04T14:42:51.506032Z",
"structure_string": "Pr3 Mn18 Sn18\n1.0\n-2.756900 4.580247 14.292551\n2.756900 -4.580247 14.292551\n2.756900 4.580247 -14.292551\nPr Mn Sn\n3 18 18\ndirect\n0.169126 0.669126 0.500000 Pr\n0.830874 0.330874 0.500000 Pr\n0.000000 0.000000 0.000000 Pr\n0.751224 0.500000 0.251224 Mn\n0.248776 0.500000 0.748776 Mn\n0.000000 0.500000 0.000000 Mn\n0.500000 0.500000 0.500000 Mn\n0.500000 0.000000 0.000000 Mn\n0.000000 0.000000 0.500000 Mn\n0.083561 0.833552 0.250009 Mn\n0.416457 0.166448 0.250009 Mn\n0.583543 0.833552 0.749991 Mn\n0.916439 0.166448 0.749991 Mn\n0.834567 0.333380 0.001090 Mn\n0.667711 0.666620 0.501187 Mn\n0.332289 0.833476 0.998910 Mn\n0.165433 0.166524 0.498813 Mn\n0.165433 0.666620 0.998910 Mn\n0.332289 0.333380 0.498813 Mn\n0.667711 0.166524 0.001090 Mn\n0.834567 0.833476 0.501187 Mn\n0.056282 0.556282 0.500000 Sn\n0.943718 0.443718 0.500000 Sn\n0.555429 0.555429 0.000000 Sn\n0.444571 0.444571 0.000000 Sn\n0.112191 0.112191 0.000000 Sn\n0.887809 0.887809 0.000000 Sn\n0.609977 0.109977 0.500000 Sn\n0.390023 0.890023 0.500000 Sn\n0.224475 0.224475 0.000000 Sn\n0.775525 0.775525 0.000000 Sn\n0.719019 0.219019 0.500000 Sn\n0.280981 0.780981 0.500000 Sn\n0.664648 0.000000 0.664648 Sn\n0.335352 0.000000 0.335352 Sn\n0.830443 0.666125 0.164318 Sn\n0.498193 0.333875 0.164318 Sn\n0.501807 0.666125 0.835682 Sn\n0.169557 0.333875 0.835682 Sn\n",
"nsites": 39,
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"elements": [
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],
"chemical_system": "Mn-Pr-Sn",
"density": 8.162073771189183,
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"volume": 721.9043424630536,
"volume_molar": 11.147204014276292,
"formula_full": "Pr3 Mn18 Sn18",
"formula_reduced": "Pr(MnSn)6",
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"energy": -255.95287648,
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"spacegroup": 71
},
{
"id": "mp-1096890",
"created_at": "2022-09-04T14:42:51.505868Z",
"structure_string": "Cr4 N8\n1.0\n4.387294 3.763474 0.000000\n-4.387294 3.763474 0.000000\n0.000000 3.122900 6.232076\nCr N\n4 8\ndirect\n0.211129 0.215059 0.777299 Cr\n0.784941 0.788871 0.222701 Cr\n0.218882 0.581315 0.364843 Cr\n0.418685 0.781118 0.635157 Cr\n0.209987 0.790013 0.500000 N\n0.942096 0.057904 0.000000 N\n0.723676 0.865619 0.451900 N\n0.134381 0.276324 0.548100 N\n0.369948 0.479666 0.808893 N\n0.520334 0.630052 0.191107 N\n0.002009 0.616318 0.234509 N\n0.383682 0.997991 0.765491 N\n",
"nsites": 12,
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"elements": [
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"N"
],
"chemical_system": "Cr-N",
"density": 2.5822735711497757,
"density_atomic": 0.058308631843715514,
"volume": 205.80143317654188,
"volume_molar": 10.328043326657241,
"formula_full": "Cr4 N8",
"formula_reduced": "CrN2",
"formula_anonymous": "AB2",
"energy": -105.21210084999998,
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"updated_at": "2021-11-28T01:35:59.454000Z",
"spacegroup": 5
},
{
"id": "mp-1073369",
"created_at": "2022-09-04T14:42:51.506482Z",
"structure_string": "Mg4 Si8\n1.0\n3.668918 0.000000 0.000000\n-1.766001 5.674978 0.000000\n-0.330224 -2.625330 10.717073\nMg Si\n4 8\ndirect\n0.435789 0.487498 0.645202 Mg\n0.227790 0.965840 0.868143 Mg\n0.772210 0.034160 0.131857 Mg\n0.564211 0.512502 0.354798 Mg\n0.547115 0.595448 0.913349 Si\n0.088005 0.809768 0.581216 Si\n0.911995 0.190232 0.418784 Si\n0.452885 0.404552 0.086651 Si\n0.731509 0.089249 0.621130 Si\n0.909055 0.334331 0.827482 Si\n0.090945 0.665669 0.172518 Si\n0.268491 0.910751 0.378870 Si\n",
"nsites": 12,
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"elements": [
"Mg",
"Si"
],
"chemical_system": "Mg-Si",
"density": 2.3955050687418966,
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"volume": 223.14048701868964,
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"formula_full": "Mg4 Si8",
"formula_reduced": "MgSi2",
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"energy": -47.831837830000005,
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"spacegroup": 2
},
{
"id": "mp-1028136",
"created_at": "2022-09-04T14:42:51.512148Z",
"structure_string": "Rb1 Mg14 Mn1\n1.0\n6.490804 -0.000000 0.000000\n-3.245402 5.621200 -0.000000\n-0.000000 -0.000000 10.423732\nRb Mg Mn\n1 14 1\ndirect\n0.166667 0.333333 0.625000 Rb\n0.154913 0.827456 0.125000 Mg\n0.177294 0.838646 0.625000 Mg\n0.672544 0.345087 0.125000 Mg\n0.661354 0.322706 0.625000 Mg\n0.672544 0.827456 0.125000 Mg\n0.661354 0.838646 0.625000 Mg\n0.329507 0.170493 0.342555 Mg\n0.329507 0.170493 0.907445 Mg\n0.329507 0.659015 0.342555 Mg\n0.329507 0.659015 0.907445 Mg\n0.840985 0.170493 0.342555 Mg\n0.840985 0.170493 0.907445 Mg\n0.833333 0.666667 0.383613 Mg\n0.833333 0.666667 0.866387 Mg\n0.166667 0.333333 0.125000 Mn\n",
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"elements": [
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"Mg",
"Mn"
],
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"density": 2.098701274691682,
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"volume": 380.32140572779997,
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"formula_full": "Rb1 Mg14 Mn1",
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"formula_anonymous": "ABC14",
"energy": -27.90497058,
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"spacegroup": 187
},
{
"id": "mp-1173614",
"created_at": "2022-09-04T14:42:51.291828Z",
"structure_string": "Nd20 Mn19 O60\n1.0\n9.455534 0.000000 0.000000\n3.144033 10.601958 0.000000\n3.208373 2.647022 12.289744\nNd Mn O\n20 19 60\ndirect\n0.457971 0.292466 0.818381 Nd\n0.773419 0.978524 0.726084 Nd\n0.858195 0.892541 0.019512 Nd\n0.430439 0.819151 0.874889 Nd\n0.170667 0.581006 0.925132 Nd\n0.257183 0.490828 0.222534 Nd\n0.742817 0.509172 0.777466 Nd\n0.829333 0.418994 0.074868 Nd\n0.569561 0.180849 0.125111 Nd\n0.659793 0.093312 0.419073 Nd\n0.141805 0.107459 0.980488 Nd\n0.226581 0.021476 0.273916 Nd\n0.973664 0.764835 0.333385 Nd\n0.051113 0.681450 0.613349 Nd\n0.542029 0.707534 0.181619 Nd\n0.642892 0.611602 0.478063 Nd\n0.357108 0.388398 0.521937 Nd\n0.948887 0.318550 0.386651 Nd\n0.026336 0.235165 0.666615 Nd\n0.340207 0.906688 0.580927 Nd\n0.099796 0.399508 0.802957 Mn\n0.400580 0.100289 0.696989 Mn\n0.500000 0.000000 0.000000 Mn\n0.800655 0.700004 0.899340 Mn\n0.100072 0.901458 0.797872 Mn\n0.900204 0.600492 0.197043 Mn\n0.500000 0.500000 0.000000 Mn\n0.199345 0.299996 0.100660 Mn\n0.304301 0.194806 0.401398 Mn\n0.800813 0.199365 0.898922 Mn\n0.899928 0.098542 0.202128 Mn\n0.599420 0.899711 0.303011 Mn\n0.695699 0.805194 0.598602 Mn\n0.199187 0.800635 0.101078 Mn\n0.304490 0.702162 0.401951 Mn\n0.601913 0.399402 0.301269 Mn\n0.695510 0.297838 0.598049 Mn\n0.000000 0.000000 0.500000 Mn\n0.398087 0.600598 0.698731 Mn\n0.275962 0.272533 0.706626 O\n0.748542 0.296661 0.757672 O\n0.993200 0.255623 0.858796 O\n0.675384 0.871809 0.906886 O\n0.919593 0.033781 0.826059 O\n0.802556 0.741427 0.722195 O\n0.216951 0.036070 0.717931 O\n0.982099 0.768401 0.878731 O\n0.394327 0.057675 0.876994 O\n0.150743 0.896683 0.958207 O\n0.282653 0.765478 0.772892 O\n0.208587 0.542753 0.741210 O\n0.392747 0.856664 0.058658 O\n0.319235 0.634365 0.025655 O\n0.073641 0.472861 0.106084 O\n0.207952 0.339601 0.923681 O\n0.449469 0.503694 0.841349 O\n0.618748 0.631738 0.920092 O\n0.381252 0.368262 0.079908 O\n0.550531 0.496306 0.158651 O\n0.792048 0.660399 0.076319 O\n0.926359 0.527139 0.893916 O\n0.680765 0.365635 0.974345 O\n0.607253 0.143336 0.941342 O\n0.791413 0.457247 0.258790 O\n0.470920 0.078853 0.309575 O\n0.717347 0.234522 0.227108 O\n0.849257 0.103317 0.041793 O\n0.605673 0.942325 0.123006 O\n0.017901 0.231599 0.121269 O\n0.783049 0.963930 0.282069 O\n0.197444 0.258573 0.277805 O\n0.950305 0.100922 0.360078 O\n0.080407 0.966219 0.173941 O\n0.324616 0.128191 0.093114 O\n0.006800 0.744377 0.141204 O\n0.200785 0.056489 0.454841 O\n0.114295 0.840505 0.427270 O\n0.846859 0.697007 0.516365 O\n0.251458 0.703339 0.242328 O\n0.003992 0.541373 0.315087 O\n0.417546 0.834623 0.320501 O\n0.187883 0.579875 0.467548 O\n0.588326 0.864853 0.478175 O\n0.352266 0.695755 0.555241 O\n0.724038 0.727467 0.293374 O\n0.486807 0.564496 0.372516 O\n0.411406 0.339238 0.341967 O\n0.588594 0.660762 0.658033 O\n0.513193 0.435504 0.627484 O\n0.647734 0.304245 0.444759 O\n0.411674 0.135147 0.521825 O\n0.812117 0.420125 0.532452 O\n0.582454 0.165377 0.679499 O\n0.996008 0.458627 0.684913 O\n0.885705 0.159495 0.572730 O\n0.153141 0.302993 0.483635 O\n0.799215 0.943511 0.545159 O\n0.049695 0.899078 0.639922 O\n0.529080 0.921147 0.690425 O\n",
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"density": 6.589022797283999,
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"volume": 1232.01210930755,
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"formula_full": "Nd20 Mn19 O60",
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{
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"structure_string": "Ti3 Nb1 Al2 C2\n1.0\n1.533945 -2.656871 0.000000\n1.533945 2.656871 0.000000\n0.000000 0.000000 13.861284\nTi Nb Al C\n3 1 2 2\ndirect\n0.333333 0.666667 0.586275 Ti\n0.333333 0.666667 0.916459 Ti\n0.666667 0.333333 0.083110 Ti\n0.666667 0.333333 0.411132 Nb\n0.666667 0.333333 0.751528 Al\n0.333333 0.666667 0.246919 Al\n0.000000 0.000000 0.504862 C\n0.000000 0.000000 0.999716 C\n",
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{
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"structure_string": "Sr2 Al3 Ge1\n1.0\n2.209941 -3.827730 0.000000\n2.209941 3.827730 0.000000\n0.000000 0.000000 9.628486\nSr Al Ge\n2 3 1\ndirect\n0.333333 0.666667 0.251672 Sr\n0.333333 0.666667 0.748328 Sr\n0.666667 0.333333 0.500000 Al\n0.000000 0.000000 0.000000 Al\n0.000000 0.000000 0.500000 Al\n0.666667 0.333333 0.000000 Ge\n",
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{
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"structure_string": "Zr2 N2\n1.0\n1.603820 -2.777897 0.000000\n1.603820 2.777897 0.000000\n0.000000 0.000000 5.520387\nZr N\n2 2\ndirect\n0.666667 0.333333 0.750000 Zr\n0.333333 0.666667 0.250000 Zr\n0.000000 0.000000 0.500000 N\n0.000000 0.000000 0.000000 N\n",
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"decomposes_to": null,
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"formation_energy_per_atom": null,
"energy_uncorrected": -40.30191633,
"band_gap": 0.0,
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"total_magnetization": 0.0005679,
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"updated_at": "2021-11-28T01:36:00.225000Z",
"spacegroup": 194
},
{
"id": "mp-1208826",
"created_at": "2022-09-04T14:42:51.296940Z",
"structure_string": "Sm6 Ga4 Sn6\n1.0\n4.014412 -4.986165 0.000000\n4.014412 4.986165 0.000000\n0.000000 0.000000 10.145522\nSm Ga Sn\n6 4 6\ndirect\n0.636649 0.636649 0.250000 Sm\n0.363351 0.363351 0.750000 Sm\n0.798156 0.201844 0.000000 Sm\n0.201844 0.798156 0.000000 Sm\n0.201844 0.798156 0.500000 Sm\n0.798156 0.201844 0.500000 Sm\n0.315087 0.315087 0.042929 Ga\n0.684913 0.684913 0.957071 Ga\n0.684913 0.684913 0.542929 Ga\n0.315087 0.315087 0.457071 Ga\n0.087078 0.495948 0.250000 Sn\n0.912922 0.504052 0.750000 Sn\n0.495948 0.087078 0.250000 Sn\n0.504052 0.912922 0.750000 Sn\n0.023730 0.023730 0.250000 Sn\n0.976270 0.976270 0.750000 Sn\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Sm",
"Ga",
"Sn"
],
"chemical_system": "Ga-Sm-Sn",
"density": 7.740665566713025,
"density_atomic": 0.03939372074750725,
"volume": 406.15610042401096,
"volume_molar": 15.28705754553806,
"formula_full": "Sm6 Ga4 Sn6",
"formula_reduced": "Sm3Ga2Sn3",
"formula_anonymous": "A2B3C3",
"energy": -75.49369882,
"energy_per_atom": -4.71835617625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -75.49369882,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0006315,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:50.338000Z",
"spacegroup": 63
},
{
"id": "mp-2696",
"created_at": "2022-09-04T14:42:52.190879Z",
"structure_string": "Mg1 Ag1\n1.0\n3.335294 0.000000 0.000000\n0.000000 3.335294 0.000000\n0.000000 0.000000 3.335294\nMg Ag\n1 1\ndirect\n0.500000 0.500000 0.500000 Mg\n0.000000 0.000000 0.000000 Ag\n",
"nsites": 2,
"nelements": 2,
"elements": [
"Mg",
"Ag"
],
"chemical_system": "Ag-Mg",
"density": 5.91548197764998,
"density_atomic": 0.05390482358747794,
"volume": 37.1024310422676,
"volume_molar": 11.171803113736448,
"formula_full": "Mg1 Ag1",
"formula_reduced": "MgAg",
"formula_anonymous": "AB",
"energy": -4.93424514,
"energy_per_atom": -2.46712257,
"energy_above_hull": null,
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"energy_uncorrected": -4.93424514,
"band_gap": 0.0,
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"total_magnetization": 0.0010003,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:05.787000Z",
"spacegroup": 221
}
]
}