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{
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"results": [
{
"id": "mp-1246114",
"created_at": "2022-09-04T14:42:08.657071Z",
"structure_string": "Mg4 Ru4 N8\n1.0\n5.783865 0.000000 0.000000\n0.000000 6.574005 0.000000\n0.000000 0.000000 5.357908\nMg Ru N\n4 4 8\ndirect\n0.592215 0.875485 0.998431 Mg\n0.407785 0.124515 0.498431 Mg\n0.907785 0.375485 0.498431 Mg\n0.092215 0.624515 0.998431 Mg\n0.571738 0.362102 0.009898 Ru\n0.428262 0.637898 0.509898 Ru\n0.928262 0.862102 0.509898 Ru\n0.071738 0.137898 0.009898 Ru\n0.568262 0.391514 0.366121 N\n0.431738 0.608486 0.866121 N\n0.931738 0.891514 0.866121 N\n0.068262 0.108486 0.366121 N\n0.608032 0.870084 0.395550 N\n0.391968 0.129916 0.895550 N\n0.891968 0.370084 0.895550 N\n0.108032 0.629916 0.395550 N\n",
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"formula_full": "Mg4 Ru4 N8",
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"spacegroup": 33
},
{
"id": "mp-1246569",
"created_at": "2022-09-04T14:47:21.131768Z",
"structure_string": "Mg4 Ru2 N6\n1.0\n5.874567 0.007082 0.000000\n-2.929872 5.076161 0.000000\n0.000000 0.000000 5.210276\nMg Ru N\n4 2 6\ndirect\n0.328295 0.335737 0.482617 Mg\n0.671705 0.007442 0.482617 Mg\n0.671705 0.664263 0.982617 Mg\n0.328295 0.992558 0.982617 Mg\n0.000000 0.680212 0.487592 Ru\n0.000000 0.319788 0.987592 Ru\n0.312984 0.332534 0.889400 N\n0.687016 0.019552 0.889400 N\n0.687016 0.667466 0.389400 N\n0.312984 0.980448 0.389400 N\n0.000000 0.630637 0.856375 N\n0.000000 0.369363 0.356375 N\n",
"nsites": 12,
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"elements": [
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],
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"volume": 155.47983179186235,
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"formula_full": "Mg4 Ru2 N6",
"formula_reduced": "Mg2RuN3",
"formula_anonymous": "AB2C3",
"energy": -80.07290843,
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"updated_at": "2021-11-28T01:38:04.025000Z",
"spacegroup": 36
},
{
"id": "mp-1029378",
"created_at": "2022-09-04T14:42:42.609950Z",
"structure_string": "Mg4 Sb2 N6\n1.0\n2.977364 -5.174531 0.000000\n2.977364 5.174531 0.000000\n0.000000 0.000000 5.420628\nMg Sb N\n4 2 6\ndirect\n0.991762 0.332230 0.987976 Mg\n0.332230 0.991762 0.987976 Mg\n0.008238 0.667770 0.487976 Mg\n0.667770 0.008238 0.487976 Mg\n0.675594 0.675594 0.981026 Sb\n0.324406 0.324406 0.481026 Sb\n0.012943 0.335229 0.375969 N\n0.335229 0.012943 0.375969 N\n0.987057 0.664771 0.875969 N\n0.664771 0.987057 0.875969 N\n0.654637 0.654637 0.363084 N\n0.345363 0.345363 0.863084 N\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Mg",
"Sb",
"N"
],
"chemical_system": "Mg-N-Sb",
"density": 4.223094860216476,
"density_atomic": 0.0718453591759077,
"volume": 167.02540202518782,
"volume_molar": 8.382087345760583,
"formula_full": "Mg4 Sb2 N6",
"formula_reduced": "Mg2SbN3",
"formula_anonymous": "AB2C3",
"energy": -71.36804289,
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"energy_uncorrected": -69.20204289,
"band_gap": 4.4678,
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"updated_at": "2021-11-28T01:35:57.708000Z",
"spacegroup": 36
},
{
"id": "mp-1080847",
"created_at": "2022-09-04T14:46:19.837346Z",
"structure_string": "Mg3 Sb1 N1\n1.0\n4.377545 0.000000 0.000000\n0.000000 4.377545 0.000000\n0.000000 0.000000 4.377545\nMg Sb N\n3 1 1\ndirect\n0.000000 0.500000 0.500000 Mg\n0.500000 0.000000 0.500000 Mg\n0.500000 0.500000 0.000000 Mg\n0.000000 0.000000 0.000000 Sb\n0.500000 0.500000 0.500000 N\n",
"nsites": 5,
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"elements": [
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"Sb",
"N"
],
"chemical_system": "Mg-N-Sb",
"density": 4.130870742301784,
"density_atomic": 0.05960437613864532,
"volume": 83.88645807431212,
"volume_molar": 10.103521167626921,
"formula_full": "Mg3 Sb1 N1",
"formula_reduced": "Mg3SbN",
"formula_anonymous": "ABC3",
"energy": -20.8883706,
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"energy_uncorrected": -20.3353706,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:37:28.243000Z",
"spacegroup": 221
},
{
"id": "mp-1246853",
"created_at": "2022-09-04T14:43:08.236568Z",
"structure_string": "Mg6 Sc4 N8\n1.0\n6.148249 -0.708038 0.015107\n-5.357464 6.846192 0.000000\n-0.060810 -0.047587 5.670761\nMg Sc N\n6 4 8\ndirect\n0.260141 0.019441 0.106201 Mg\n0.739859 0.759300 0.393799 Mg\n0.739859 0.980559 0.893799 Mg\n0.260141 0.240700 0.606201 Mg\n0.000000 0.749171 0.750000 Mg\n0.000000 0.250829 0.250000 Mg\n0.708406 0.241405 0.608155 Sc\n0.291594 0.533000 0.891845 Sc\n0.291594 0.758595 0.391845 Sc\n0.708406 0.467000 0.108155 Sc\n0.242681 0.988008 0.491995 N\n0.757319 0.745327 0.008005 N\n0.757319 0.011992 0.508005 N\n0.242681 0.254673 0.991995 N\n0.756322 0.252720 0.981611 N\n0.243678 0.496398 0.518389 N\n0.243678 0.747280 0.018389 N\n0.756322 0.503602 0.481611 N\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Mg",
"Sc",
"N"
],
"chemical_system": "Mg-N-Sc",
"density": 3.346462713961573,
"density_atomic": 0.08287540427788095,
"volume": 217.1935106300786,
"volume_molar": 7.266499406516053,
"formula_full": "Mg6 Sc4 N8",
"formula_reduced": "Mg3Sc2N4",
"formula_anonymous": "A2B3C4",
"energy": -122.55820543,
"energy_per_atom": -6.808789190555555,
"energy_above_hull": null,
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"energy_uncorrected": -119.67020542999998,
"band_gap": 2.0951000000000004,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:36:06.229000Z",
"spacegroup": 15
},
{
"id": "mp-1017514",
"created_at": "2022-09-04T14:40:25.173746Z",
"structure_string": "Mg1 Si1 N2\n1.0\n4.965017 -1.425763 0.000000\n4.965017 1.425763 0.000000\n4.555593 0.000000 2.435317\nMg Si N\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 Si\n0.763337 0.763337 0.763337 N\n0.236663 0.236663 0.236663 N\n",
"nsites": 4,
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"elements": [
"Mg",
"Si",
"N"
],
"chemical_system": "Mg-N-Si",
"density": 3.8723324553577414,
"density_atomic": 0.11601293531154351,
"volume": 34.47891383196467,
"volume_molar": 5.190921808700056,
"formula_full": "Mg1 Si1 N2",
"formula_reduced": "MgSiN2",
"formula_anonymous": "ABC2",
"energy": -27.98566892,
"energy_per_atom": -6.99641723,
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"total_magnetization": 3.6e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:52.619000Z",
"spacegroup": 166
},
{
"id": "mp-1247369",
"created_at": "2022-09-04T14:41:51.943995Z",
"structure_string": "Mg16 Si4 N16\n1.0\n5.223452 0.000000 0.000000\n0.000000 10.274806 0.000000\n0.000000 0.000000 8.374979\nMg Si N\n16 4 16\ndirect\n0.148941 0.370731 0.608471 Mg\n0.351059 0.629269 0.608471 Mg\n0.148941 0.129269 0.891529 Mg\n0.351059 0.870731 0.891529 Mg\n0.851059 0.629269 0.391529 Mg\n0.648941 0.370731 0.391529 Mg\n0.851059 0.870731 0.108471 Mg\n0.648941 0.129269 0.108471 Mg\n0.750000 0.500000 0.054234 Mg\n0.750000 0.000000 0.445766 Mg\n0.250000 0.500000 0.945766 Mg\n0.250000 0.000000 0.554234 Mg\n0.692002 0.250000 0.750000 Mg\n0.807998 0.750000 0.750000 Mg\n0.307998 0.750000 0.250000 Mg\n0.192002 0.250000 0.250000 Mg\n0.750000 0.500000 0.734001 Si\n0.750000 0.000000 0.765999 Si\n0.250000 0.500000 0.265999 Si\n0.250000 0.000000 0.234001 Si\n0.535590 0.399845 0.627140 N\n0.964410 0.600155 0.627140 N\n0.535590 0.100155 0.872860 N\n0.964410 0.899845 0.872860 N\n0.464410 0.600155 0.372860 N\n0.035590 0.399845 0.372860 N\n0.464410 0.899845 0.127140 N\n0.035590 0.100155 0.127140 N\n0.946021 0.107292 0.651659 N\n0.553979 0.892707 0.651659 N\n0.946021 0.392707 0.848341 N\n0.553979 0.607293 0.848341 N\n0.053979 0.892707 0.348341 N\n0.446021 0.107292 0.348341 N\n0.053979 0.607293 0.151659 N\n0.446021 0.392707 0.151659 N\n",
"nsites": 36,
"nelements": 3,
"elements": [
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"Si",
"N"
],
"chemical_system": "Mg-N-Si",
"density": 2.679595830531993,
"density_atomic": 0.08009170428685018,
"volume": 449.48475401478805,
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"formula_full": "Mg16 Si4 N16",
"formula_reduced": "Mg4SiN4",
"formula_anonymous": "AB4C4",
"energy": -214.02489839,
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"updated_at": "2021-11-28T01:35:32.853000Z",
"spacegroup": 52
},
{
"id": "mp-1246202",
"created_at": "2022-09-04T14:46:42.676110Z",
"structure_string": "Mg10 Si4 N12\n1.0\n5.393064 0.202824 0.229770\n-2.780939 4.519790 0.000000\n-1.354945 -0.833672 12.004760\nMg Si N\n10 4 12\ndirect\n0.000000 0.389953 0.750000 Mg\n0.000000 0.610047 0.250000 Mg\n0.192914 0.852585 0.022941 Mg\n0.807086 0.659672 0.477059 Mg\n0.807086 0.147415 0.977059 Mg\n0.192914 0.340328 0.522941 Mg\n0.291213 0.068951 0.718663 Mg\n0.708787 0.777739 0.781337 Mg\n0.708787 0.931049 0.281337 Mg\n0.291213 0.222261 0.218663 Mg\n0.572554 0.931065 0.585511 Si\n0.427446 0.358510 0.914489 Si\n0.427446 0.068935 0.414489 Si\n0.572554 0.641490 0.085511 Si\n0.336051 0.709998 0.677123 N\n0.663949 0.373947 0.822877 N\n0.663949 0.290002 0.322877 N\n0.336051 0.626053 0.177123 N\n0.538258 0.242813 0.550281 N\n0.461742 0.704555 0.949719 N\n0.461742 0.757187 0.449719 N\n0.538258 0.295445 0.050281 N\n0.916616 0.022678 0.629508 N\n0.083384 0.106062 0.870492 N\n0.083384 0.977322 0.370492 N\n0.916616 0.893938 0.129508 N\n",
"nsites": 26,
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"elements": [
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],
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"formula_full": "Mg10 Si4 N12",
"formula_reduced": "Mg5(SiN3)2",
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"energy": -164.73930338,
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"spacegroup": 15
},
{
"id": "mp-1247105",
"created_at": "2022-09-04T14:41:24.008390Z",
"structure_string": "Mg2 Si14 N20\n1.0\n6.731673 0.000000 0.020898\n0.000000 6.886122 0.000000\n-2.568487 0.000000 9.371212\nMg Si N\n2 14 20\ndirect\n0.995229 0.931250 0.696176 Mg\n0.995229 0.068750 0.196176 Mg\n0.541091 0.979014 0.823231 Si\n0.541091 0.020986 0.323231 Si\n0.348897 0.022193 0.018300 Si\n0.348897 0.977807 0.518300 Si\n0.110148 0.398205 0.072303 Si\n0.110148 0.601795 0.572303 Si\n0.661596 0.360873 0.992028 Si\n0.661596 0.639127 0.492028 Si\n0.843174 0.617540 0.808618 Si\n0.843174 0.382460 0.308618 Si\n0.298150 0.618920 0.882166 Si\n0.298150 0.381080 0.382166 Si\n0.483665 0.367819 0.685947 Si\n0.483665 0.632181 0.185947 Si\n0.749219 0.847545 0.811631 N\n0.749219 0.152455 0.311631 N\n0.557742 0.132745 0.970606 N\n0.557742 0.867255 0.470606 N\n0.310006 0.870814 0.862344 N\n0.310006 0.129186 0.362344 N\n0.150620 0.158594 0.039087 N\n0.150620 0.841406 0.539087 N\n0.288870 0.506559 0.722334 N\n0.288870 0.493441 0.222334 N\n0.443057 0.120577 0.670300 N\n0.443057 0.879423 0.170300 N\n0.885036 0.378825 0.132650 N\n0.885036 0.621175 0.632650 N\n0.076344 0.570408 0.934831 N\n0.076344 0.429592 0.434831 N\n0.699969 0.414280 0.824762 N\n0.699969 0.585720 0.324762 N\n0.499486 0.541291 0.021985 N\n0.499486 0.458709 0.521985 N\n",
"nsites": 36,
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"elements": [
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],
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"density": 2.7573249213494764,
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"volume": 434.7732924031145,
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"formula_full": "Mg2 Si14 N20",
"formula_reduced": "MgSi7N10",
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"energy": -288.38885522000004,
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"spacegroup": 7
},
{
"id": "mp-1246296",
"created_at": "2022-09-04T14:40:53.440823Z",
"structure_string": "Mg16 Si40 N64\n1.0\n10.486666 0.000000 0.000000\n0.000000 9.596850 0.000000\n0.000000 0.000000 13.393963\nMg Si N\n16 40 64\ndirect\n0.098525 0.126912 0.007118 Mg\n0.598525 0.373088 0.992882 Mg\n0.901475 0.626912 0.492882 Mg\n0.401475 0.873088 0.507118 Mg\n0.901475 0.873088 0.992882 Mg\n0.401475 0.626912 0.007118 Mg\n0.098525 0.373088 0.507118 Mg\n0.598525 0.126912 0.492882 Mg\n0.373805 0.064339 0.077852 Mg\n0.873805 0.435661 0.922148 Mg\n0.626195 0.564339 0.422148 Mg\n0.126195 0.935661 0.577852 Mg\n0.626195 0.935661 0.922148 Mg\n0.126195 0.564339 0.077852 Mg\n0.373805 0.435661 0.577852 Mg\n0.873805 0.064339 0.422148 Mg\n0.406082 0.215729 0.852907 Si\n0.906082 0.284271 0.147093 Si\n0.593918 0.715729 0.647093 Si\n0.093918 0.784271 0.352907 Si\n0.593918 0.784271 0.147093 Si\n0.093918 0.715729 0.852907 Si\n0.406082 0.284271 0.352907 Si\n0.906082 0.215729 0.647093 Si\n0.170992 0.227777 0.723887 Si\n0.670992 0.272223 0.276113 Si\n0.829008 0.727777 0.776113 Si\n0.329008 0.772223 0.223887 Si\n0.829008 0.772223 0.276113 Si\n0.329008 0.727777 0.723887 Si\n0.170992 0.272223 0.223887 Si\n0.670992 0.227777 0.776113 Si\n0.254712 0.961432 0.848181 Si\n0.754712 0.538568 0.151819 Si\n0.745288 0.461432 0.651819 Si\n0.245288 0.038568 0.348181 Si\n0.745288 0.038568 0.151819 Si\n0.245288 0.461432 0.848181 Si\n0.254712 0.538568 0.348181 Si\n0.754712 0.961432 0.651819 Si\n0.985876 0.990130 0.783515 Si\n0.485876 0.509870 0.216485 Si\n0.014124 0.490130 0.716485 Si\n0.514124 0.009870 0.283515 Si\n0.014124 0.009870 0.216485 Si\n0.514124 0.490130 0.783515 Si\n0.985876 0.509870 0.283515 Si\n0.485876 0.990130 0.716485 Si\n0.835902 0.157819 0.954784 Si\n0.335902 0.342181 0.045216 Si\n0.164098 0.657819 0.545216 Si\n0.664098 0.842181 0.454784 Si\n0.164098 0.842181 0.045216 Si\n0.664098 0.657819 0.954784 Si\n0.835902 0.342181 0.454784 Si\n0.335902 0.157819 0.545216 Si\n0.935103 0.272447 0.022126 N\n0.435103 0.227553 0.977874 N\n0.064897 0.772447 0.477874 N\n0.564897 0.727553 0.522126 N\n0.064897 0.727553 0.977874 N\n0.564897 0.772447 0.022126 N\n0.935103 0.227553 0.522126 N\n0.435103 0.272447 0.477874 N\n0.945705 0.050917 0.897122 N\n0.445705 0.449083 0.102878 N\n0.054295 0.550917 0.602878 N\n0.554295 0.949083 0.397122 N\n0.054295 0.949083 0.102878 N\n0.554295 0.550917 0.897122 N\n0.945705 0.449083 0.397122 N\n0.445705 0.050917 0.602878 N\n0.740030 0.271802 0.888026 N\n0.240030 0.228198 0.111974 N\n0.259970 0.771802 0.611974 N\n0.759970 0.728198 0.388026 N\n0.259970 0.728198 0.111974 N\n0.759970 0.771802 0.888026 N\n0.740030 0.228198 0.388026 N\n0.240030 0.271802 0.611974 N\n0.255230 0.959096 0.975539 N\n0.755230 0.540904 0.024461 N\n0.744770 0.459096 0.524461 N\n0.244770 0.040904 0.475539 N\n0.744770 0.040904 0.024461 N\n0.244770 0.459096 0.975539 N\n0.255230 0.540904 0.475539 N\n0.755230 0.959096 0.524461 N\n0.036839 0.117937 0.696285 N\n0.536839 0.382063 0.303715 N\n0.963161 0.617937 0.803715 N\n0.463161 0.882063 0.196285 N\n0.963161 0.882063 0.303715 N\n0.463161 0.617937 0.696285 N\n0.036839 0.382063 0.196285 N\n0.536839 0.117937 0.803715 N\n0.380796 0.881488 0.783337 N\n0.880796 0.618512 0.216663 N\n0.619204 0.381488 0.716663 N\n0.119204 0.118512 0.283337 N\n0.619204 0.118512 0.216663 N\n0.119204 0.381488 0.783337 N\n0.380796 0.618512 0.283337 N\n0.880796 0.881488 0.716663 N\n0.263078 0.136647 0.812401 N\n0.763078 0.363353 0.187599 N\n0.736922 0.636647 0.687599 N\n0.236922 0.863353 0.312401 N\n0.736922 0.863353 0.187599 N\n0.236922 0.636647 0.812401 N\n0.263078 0.363353 0.312401 N\n0.763078 0.136647 0.687599 N\n0.116764 0.881643 0.800742 N\n0.616764 0.618357 0.199258 N\n0.883236 0.381643 0.699258 N\n0.383236 0.118357 0.300742 N\n0.883236 0.118357 0.199258 N\n0.383236 0.381643 0.800742 N\n0.116764 0.618357 0.300742 N\n0.616764 0.881643 0.699258 N\n",
"nsites": 120,
"nelements": 3,
"elements": [
"Mg",
"Si",
"N"
],
"chemical_system": "Mg-N-Si",
"density": 2.9673021082944806,
"density_atomic": 0.08902377542761697,
"volume": 1347.954514662985,
"volume_molar": 6.764643187814983,
"formula_full": "Mg16 Si40 N64",
"formula_reduced": "Mg2Si5N8",
"formula_anonymous": "A2B5C8",
"energy": -925.15751751,
"energy_per_atom": -7.70964597925,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -902.05351751,
"band_gap": 3.264499999999999,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0019625,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:02.157000Z",
"spacegroup": 61
},
{
"id": "mp-15701",
"created_at": "2022-09-04T14:45:57.917891Z",
"structure_string": "Mg2 Si2 N4\n1.0\n-2.314099 2.314099 4.038904\n2.314099 -2.314099 4.038904\n2.314099 2.314099 -4.038904\nMg Si N\n2 2 4\ndirect\n0.000000 0.000000 0.000000 Mg\n0.750000 0.250000 0.500000 Mg\n0.250000 0.750000 0.500000 Si\n0.500000 0.500000 0.000000 Si\n0.561908 0.625000 0.436908 N\n0.375000 0.811908 0.936908 N\n0.188092 0.125000 0.563092 N\n0.875000 0.438092 0.063092 N\n",
"nsites": 8,
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"elements": [
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"Si",
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],
"chemical_system": "Mg-N-Si",
"density": 3.0865180182864966,
"density_atomic": 0.09247037007319774,
"volume": 86.51419902037114,
"volume_molar": 6.512508552991614,
"formula_full": "Mg2 Si2 N4",
"formula_reduced": "MgSiN2",
"formula_anonymous": "ABC2",
"energy": -57.99800219,
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"updated_at": "2021-11-28T01:37:09.530000Z",
"spacegroup": 122
},
{
"id": "mp-3677",
"created_at": "2022-09-04T14:41:46.566830Z",
"structure_string": "Mg4 Si4 N8\n1.0\n5.030545 0.000000 0.000000\n0.000000 5.310046 0.000000\n0.000000 0.000000 6.503645\nMg Si N\n4 4 8\ndirect\n0.988576 0.584668 0.877199 Mg\n0.488576 0.915332 0.377199 Mg\n0.488576 0.415332 0.122801 Mg\n0.988576 0.084668 0.622801 Mg\n0.000067 0.069839 0.125446 Si\n0.500067 0.930161 0.874554 Si\n0.500067 0.430161 0.625446 Si\n0.000067 0.569839 0.374554 Si\n0.410800 0.609688 0.844182 N\n0.910800 0.390312 0.155818 N\n0.910800 0.890312 0.344182 N\n0.410800 0.109688 0.655818 N\n0.346577 0.548014 0.404881 N\n0.346577 0.048014 0.095119 N\n0.846577 0.951986 0.904881 N\n0.846577 0.451986 0.595119 N\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Mg",
"Si",
"N"
],
"chemical_system": "Mg-N-Si",
"density": 3.0740862939954434,
"density_atomic": 0.09209792249990288,
"volume": 173.72813159837423,
"volume_molar": 6.538845390357585,
"formula_full": "Mg4 Si4 N8",
"formula_reduced": "MgSiN2",
"formula_anonymous": "ABC2",
"energy": -116.46551429,
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"updated_at": "2021-11-28T01:35:25.775000Z",
"spacegroup": 33
}
]
}