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"results": [
{
"id": "mp-567122",
"created_at": "2022-09-04T14:39:33.912423Z",
"structure_string": "Sm22 Cd90\n1.0\n0.000000 11.004697 11.004697\n11.004697 0.000000 11.004697\n11.004697 11.004697 0.000000\nSm Cd\n22 90\ndirect\n0.661536 0.661536 0.015393 Sm\n0.406680 0.406680 0.779960 Sm\n0.406680 0.779960 0.406680 Sm\n0.333078 0.014037 0.014037 Sm\n0.638849 0.014037 0.014037 Sm\n0.779960 0.406680 0.406680 Sm\n0.250000 0.250000 0.250000 Sm\n0.661536 0.015393 0.661536 Sm\n0.333078 0.014037 0.638849 Sm\n0.014037 0.333078 0.014037 Sm\n0.406680 0.406680 0.406680 Sm\n0.014037 0.638849 0.014037 Sm\n0.638849 0.333078 0.014037 Sm\n0.014037 0.014037 0.333078 Sm\n0.014037 0.638849 0.333078 Sm\n0.638849 0.014037 0.333078 Sm\n0.000000 0.000000 0.000000 Sm\n0.333078 0.638849 0.014037 Sm\n0.014037 0.014037 0.638849 Sm\n0.661536 0.661536 0.661536 Sm\n0.015393 0.661536 0.661536 Sm\n0.014037 0.333078 0.638849 Sm\n0.611442 0.262616 0.863326 Cd\n0.589006 0.910994 0.589006 Cd\n0.512436 0.512436 0.833282 Cd\n0.512436 0.141845 0.833282 Cd\n0.262616 0.262616 0.863326 Cd\n0.083157 0.083157 0.083157 Cd\n0.843573 0.156427 0.843573 Cd\n0.843573 0.156427 0.156427 Cd\n0.912060 0.263820 0.912060 Cd\n0.764234 0.067864 0.403669 Cd\n0.833282 0.512436 0.512436 Cd\n0.640315 0.450451 0.268919 Cd\n0.611442 0.863326 0.262616 Cd\n0.512436 0.833282 0.141845 Cd\n0.163737 0.163737 0.163737 Cd\n0.611442 0.262616 0.262616 Cd\n0.829729 0.829729 0.510813 Cd\n0.262616 0.863326 0.611442 Cd\n0.262616 0.262616 0.611442 Cd\n0.403669 0.764234 0.067864 Cd\n0.268919 0.640315 0.640315 Cd\n0.510813 0.829729 0.829729 Cd\n0.450451 0.640315 0.268919 Cd\n0.390696 0.390696 0.201406 Cd\n0.450451 0.640315 0.640315 Cd\n0.017202 0.390696 0.390696 Cd\n0.141845 0.512436 0.512436 Cd\n0.067864 0.403669 0.764234 Cd\n0.640315 0.640315 0.268919 Cd\n0.589006 0.589006 0.910994 Cd\n0.829729 0.510813 0.829729 Cd\n0.390696 0.390696 0.017202 Cd\n0.764234 0.764234 0.403669 Cd\n0.390696 0.017202 0.390696 Cd\n0.201406 0.390696 0.017202 Cd\n0.263820 0.912060 0.912060 Cd\n0.843573 0.843573 0.156427 Cd\n0.640315 0.450451 0.640315 Cd\n0.829729 0.829729 0.829729 Cd\n0.640315 0.268919 0.640315 Cd\n0.201406 0.017202 0.390696 Cd\n0.083157 0.750529 0.083157 Cd\n0.910994 0.589006 0.910994 Cd\n0.833282 0.141845 0.512436 Cd\n0.201406 0.390696 0.390696 Cd\n0.750000 0.750000 0.750000 Cd\n0.863326 0.611442 0.262616 Cd\n0.512436 0.833282 0.512436 Cd\n0.912060 0.912060 0.912060 Cd\n0.863326 0.262616 0.611442 Cd\n0.508789 0.163737 0.163737 Cd\n0.640315 0.640315 0.450451 Cd\n0.141845 0.512436 0.833282 Cd\n0.764234 0.067864 0.764234 Cd\n0.764234 0.403669 0.764234 Cd\n0.750529 0.083157 0.083157 Cd\n0.450451 0.268919 0.640315 Cd\n0.262616 0.611442 0.262616 Cd\n0.262616 0.863326 0.262616 Cd\n0.067864 0.764234 0.403669 Cd\n0.512436 0.141845 0.512436 Cd\n0.156427 0.843573 0.843573 Cd\n0.403669 0.764234 0.764234 Cd\n0.512436 0.512436 0.141845 Cd\n0.390696 0.201406 0.017202 Cd\n0.863326 0.262616 0.262616 Cd\n0.268919 0.450451 0.640315 Cd\n0.163737 0.508789 0.163737 Cd\n0.156427 0.843573 0.156427 Cd\n0.390696 0.201406 0.390696 Cd\n0.833282 0.512436 0.141845 Cd\n0.589006 0.910994 0.910994 Cd\n0.910994 0.589006 0.589006 Cd\n0.910994 0.910994 0.589006 Cd\n0.912060 0.912060 0.263820 Cd\n0.640315 0.268919 0.450451 Cd\n0.764234 0.403669 0.067864 Cd\n0.390696 0.017202 0.201406 Cd\n0.500000 0.500000 0.500000 Cd\n0.262616 0.611442 0.863326 Cd\n0.163737 0.163737 0.508789 Cd\n0.083157 0.083157 0.750529 Cd\n0.268919 0.640315 0.450451 Cd\n0.017202 0.390696 0.201406 Cd\n0.764234 0.764234 0.067864 Cd\n0.017202 0.201406 0.390696 Cd\n0.067864 0.764234 0.764234 Cd\n0.141845 0.833282 0.512436 Cd\n0.156427 0.156427 0.843573 Cd\n0.403669 0.067864 0.764234 Cd\n",
"nsites": 112,
"nelements": 2,
"elements": [
"Sm",
"Cd"
],
"chemical_system": "Cd-Sm",
"density": 8.363657057153118,
"density_atomic": 0.04201977852665169,
"volume": 2665.4114782866427,
"volume_molar": 14.331681344251647,
"formula_full": "Sm22 Cd90",
"formula_reduced": "Sm11Cd45",
"formula_anonymous": "A11B45",
"energy": -214.7280268,
"energy_per_atom": -1.9172145250000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -214.7280268,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.5252446,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:31.722000Z",
"spacegroup": 216
},
{
"id": "mp-1100877",
"created_at": "2022-09-04T14:47:08.606198Z",
"structure_string": "Zn7 Ga22 Te40\n1.0\n3.984005 -0.000684 2.296682\n1.327054 3.754092 2.297206\n2.131544 1.532318 180.044952\nZn Ga Te\n7 22 40\ndirect\n0.000629 0.000641 0.024949 Zn\n0.996038 0.995837 0.050297 Zn\n0.999516 -0.000287 0.300028 Zn\n0.000032 0.000103 0.349994 Zn\n0.000897 0.000907 0.374924 Zn\n0.002916 0.002932 0.399777 Zn\n0.007493 0.007536 0.424436 Zn\n0.007267 0.007423 0.449452 Ga\n0.997554 0.997755 0.475175 Ga\n0.997214 0.997500 0.500184 Ga\n0.996233 0.996404 0.525271 Ga\n0.996336 0.996512 0.550265 Ga\n0.996798 0.997049 0.575222 Ga\n0.996454 0.996710 0.600251 Ga\n0.996361 0.996583 0.625251 Ga\n0.996408 0.996673 0.650252 Ga\n0.996566 0.996800 0.675246 Ga\n0.996527 0.996840 0.700239 Ga\n0.996345 0.996699 0.725257 Ga\n0.996264 0.996498 0.750258 Ga\n0.996675 0.996904 0.775236 Ga\n0.996663 0.996935 0.800239 Ga\n0.996247 0.996525 0.825261 Ga\n0.996401 0.996629 0.850258 Ga\n0.996112 0.996339 0.875269 Ga\n0.997364 0.997576 0.900185 Ga\n0.996185 0.996425 0.925278 Ga\n0.992959 0.993223 0.950507 Ga\n0.992833 0.992928 0.975528 Ga\n0.238540 0.238578 0.007122 Te\n0.249772 0.249746 0.031274 Te\n0.259142 0.259146 0.055574 Te\n0.246650 0.246645 0.081493 Te\n0.248059 0.248048 0.106409 Te\n0.248573 0.248551 0.131334 Te\n0.249600 0.249616 0.156280 Te\n0.249885 0.249854 0.181293 Te\n0.258409 0.258477 0.205606 Te\n0.246624 0.246592 0.231516 Te\n0.256718 0.256688 0.255735 Te\n0.238915 0.238868 0.282074 Te\n0.265161 0.265043 0.305120 Te\n0.238017 0.238071 0.332146 Te\n0.245928 0.245911 0.356558 Te\n0.248272 0.248187 0.381373 Te\n0.251524 0.251488 0.406130 Te\n0.259799 0.259695 0.430519 Te\n0.261710 0.261429 0.455401 Te\n0.254600 0.254339 0.480935 Te\n0.252527 0.252369 0.506062 Te\n0.252640 0.252458 0.531066 Te\n0.254313 0.254090 0.555943 Te\n0.253650 0.253412 0.580988 Te\n0.253229 0.252938 0.606032 Te\n0.253428 0.253205 0.630996 Te\n0.253342 0.253132 0.656012 Te\n0.253978 0.253677 0.680973 Te\n0.253600 0.253243 0.705999 Te\n0.253157 0.252994 0.731032 Te\n0.253554 0.253315 0.755987 Te\n0.254014 0.253761 0.780968 Te\n0.253384 0.253165 0.806020 Te\n0.252913 0.252681 0.831043 Te\n0.253781 0.253583 0.855987 Te\n0.253429 0.253234 0.880995 Te\n0.255587 0.255310 0.905852 Te\n0.248467 0.248243 0.931395 Te\n0.246909 0.246845 0.956482 Te\n0.242911 0.242774 0.981788 Te\n",
"nsites": 69,
"nelements": 3,
"elements": [
"Zn",
"Ga",
"Te"
],
"chemical_system": "Ga-Te-Zn",
"density": 4.420918315033234,
"density_atomic": 0.025888865251457473,
"volume": 2665.2384849550517,
"volume_molar": 23.26150915270792,
"formula_full": "Zn7 Ga22 Te40",
"formula_reduced": "Zn7(Ga11Te20)2",
"formula_anonymous": "A7B22C40",
"energy": -207.98036156,
"energy_per_atom": -3.0142081385507247,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -191.10036156,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 15.7113883,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:56.939000Z",
"spacegroup": 160
},
{
"id": "mp-556257",
"created_at": "2022-09-04T14:41:03.655300Z",
"structure_string": "Si48 O96\n1.0\n0.000000 11.004041 11.004041\n11.004041 0.000000 11.004041\n11.004041 11.004041 0.000000\nSi O\n48 96\ndirect\n0.505343 0.330381 0.864474 Si\n0.669619 0.135526 0.494657 Si\n0.005343 0.364474 0.830381 Si\n0.994657 0.700198 0.635526 Si\n0.635526 0.700198 0.169619 Si\n0.200198 0.494657 0.135526 Si\n0.799802 0.864474 0.330381 Si\n0.669619 0.494657 0.200198 Si\n0.135526 0.200198 0.494657 Si\n0.830381 0.364474 0.299802 Si\n0.864474 0.505343 0.330381 Si\n0.830381 0.005343 0.364474 Si\n0.299802 0.830381 0.364474 Si\n0.505343 0.864474 0.799802 Si\n0.169619 0.635526 0.700198 Si\n0.299802 0.005343 0.830381 Si\n0.135526 0.494657 0.669619 Si\n0.864474 0.330381 0.799802 Si\n0.700198 0.635526 0.994657 Si\n0.799802 0.330381 0.505343 Si\n0.994657 0.169619 0.700198 Si\n0.005343 0.299802 0.364474 Si\n0.669619 0.200198 0.135526 Si\n0.364474 0.830381 0.005343 Si\n0.799802 0.505343 0.864474 Si\n0.135526 0.669619 0.200198 Si\n0.830381 0.299802 0.005343 Si\n0.330381 0.505343 0.799802 Si\n0.635526 0.169619 0.994657 Si\n0.169619 0.700198 0.994657 Si\n0.700198 0.169619 0.635526 Si\n0.994657 0.635526 0.169619 Si\n0.700198 0.994657 0.169619 Si\n0.200198 0.669619 0.494657 Si\n0.330381 0.799802 0.864474 Si\n0.169619 0.994657 0.635526 Si\n0.364474 0.299802 0.830381 Si\n0.494657 0.135526 0.200198 Si\n0.494657 0.200198 0.669619 Si\n0.299802 0.364474 0.005343 Si\n0.505343 0.799802 0.330381 Si\n0.494657 0.669619 0.135526 Si\n0.005343 0.830381 0.299802 Si\n0.864474 0.799802 0.505343 Si\n0.200198 0.135526 0.669619 Si\n0.330381 0.864474 0.505343 Si\n0.635526 0.994657 0.700198 Si\n0.364474 0.005343 0.299802 Si\n0.519778 0.743471 0.160134 O\n0.123575 0.376425 0.750000 O\n0.076617 0.160134 0.743471 O\n0.480222 0.839866 0.923383 O\n0.250000 0.123575 0.750000 O\n0.576617 0.019778 0.243471 O\n0.123575 0.250000 0.376425 O\n0.423383 0.339866 0.980222 O\n0.839866 0.256529 0.923383 O\n0.923383 0.480222 0.839866 O\n0.876425 0.750000 0.623575 O\n0.756529 0.980222 0.339866 O\n0.750000 0.123575 0.376425 O\n0.423383 0.980222 0.756529 O\n0.250000 0.876425 0.623575 O\n0.209909 0.209909 0.540091 O\n0.660134 0.243471 0.019778 O\n0.959909 0.290091 0.290091 O\n0.040091 0.709909 0.709909 O\n0.209909 0.540091 0.540091 O\n0.290091 0.959909 0.290091 O\n0.243471 0.576617 0.019778 O\n0.243471 0.019778 0.660134 O\n0.959909 0.959909 0.290091 O\n0.290091 0.959909 0.959909 O\n0.459909 0.790091 0.459909 O\n0.980222 0.339866 0.756529 O\n0.459909 0.790091 0.790091 O\n0.750000 0.623575 0.876425 O\n0.876425 0.623575 0.250000 O\n0.750000 0.250000 0.123575 O\n0.790091 0.790091 0.459909 O\n0.376425 0.250000 0.750000 O\n0.980222 0.423383 0.339866 O\n0.519778 0.076617 0.743471 O\n0.959909 0.290091 0.959909 O\n0.743471 0.519778 0.076617 O\n0.076617 0.743471 0.519778 O\n0.209909 0.540091 0.209909 O\n0.660134 0.576617 0.243471 O\n0.623575 0.250000 0.876425 O\n0.980222 0.756529 0.423383 O\n0.790091 0.459909 0.790091 O\n0.750000 0.250000 0.623575 O\n0.623575 0.876425 0.750000 O\n0.480222 0.256529 0.839866 O\n0.709909 0.709909 0.040091 O\n0.160134 0.519778 0.743471 O\n0.160134 0.076617 0.519778 O\n0.019778 0.243471 0.576617 O\n0.339866 0.756529 0.980222 O\n0.743471 0.160134 0.519778 O\n0.076617 0.519778 0.160134 O\n0.743471 0.076617 0.160134 O\n0.709909 0.040091 0.040091 O\n0.756529 0.423383 0.980222 O\n0.160134 0.743471 0.076617 O\n0.376425 0.123575 0.250000 O\n0.756529 0.339866 0.423383 O\n0.040091 0.040091 0.709909 O\n0.839866 0.923383 0.480222 O\n0.243471 0.660134 0.576617 O\n0.250000 0.750000 0.876425 O\n0.250000 0.376425 0.123575 O\n0.540091 0.540091 0.209909 O\n0.019778 0.660134 0.243471 O\n0.459909 0.459909 0.790091 O\n0.339866 0.423383 0.756529 O\n0.256529 0.480222 0.923383 O\n0.339866 0.980222 0.423383 O\n0.480222 0.923383 0.256529 O\n0.576617 0.660134 0.019778 O\n0.540091 0.209909 0.540091 O\n0.660134 0.019778 0.576617 O\n0.709909 0.040091 0.709909 O\n0.290091 0.290091 0.959909 O\n0.123575 0.750000 0.250000 O\n0.839866 0.480222 0.256529 O\n0.923383 0.256529 0.480222 O\n0.250000 0.750000 0.376425 O\n0.423383 0.756529 0.339866 O\n0.790091 0.459909 0.459909 O\n0.876425 0.250000 0.750000 O\n0.256529 0.839866 0.480222 O\n0.019778 0.576617 0.660134 O\n0.923383 0.839866 0.256529 O\n0.519778 0.160134 0.076617 O\n0.376425 0.750000 0.123575 O\n0.750000 0.376425 0.250000 O\n0.540091 0.209909 0.209909 O\n0.256529 0.923383 0.839866 O\n0.623575 0.750000 0.250000 O\n0.040091 0.709909 0.040091 O\n0.750000 0.876425 0.250000 O\n0.250000 0.623575 0.750000 O\n0.576617 0.243471 0.660134 O\n",
"nsites": 144,
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"elements": [
"Si",
"O"
],
"chemical_system": "O-Si",
"density": 1.797068970772596,
"density_atomic": 0.05403509220126133,
"volume": 2664.9348438909233,
"volume_molar": 11.14486996259706,
"formula_full": "Si48 O96",
"formula_reduced": "SiO2",
"formula_anonymous": "AB2",
"energy": -1146.38326068,
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"updated_at": "2021-11-28T01:35:11.194000Z",
"spacegroup": 228
},
{
"id": "mp-1226994",
"created_at": "2022-09-04T14:42:56.160541Z",
"structure_string": "Mg16 Co24 Sn80\n1.0\n-4.752306 -8.231573 0.000177\n-4.730006 8.218698 -0.013762\n-0.047772 0.028318 -34.167816\nMg Co Sn\n16 24 80\ndirect\n0.333528 0.667063 0.637237 Mg\n0.667695 0.335375 0.363381 Mg\n0.666663 0.333309 0.137605 Mg\n0.333410 0.666833 0.862251 Mg\n0.342823 0.171958 0.698159 Mg\n0.828724 0.657457 0.698372 Mg\n0.829132 0.171951 0.698159 Mg\n0.656410 0.827324 0.301322 Mg\n0.172170 0.344344 0.300937 Mg\n0.170917 0.827322 0.301322 Mg\n0.655174 0.827541 0.199834 Mg\n0.172538 0.345069 0.199696 Mg\n0.172365 0.827540 0.199834 Mg\n0.344237 0.172381 0.800161 Mg\n0.827878 0.655786 0.800204 Mg\n0.828137 0.172363 0.800161 Mg\n0.167605 0.835477 0.677259 Co\n0.667879 0.835483 0.677259 Co\n0.166683 0.333353 0.676953 Co\n0.834373 0.165327 0.322261 Co\n0.330955 0.165329 0.322262 Co\n0.833961 0.667920 0.323341 Co\n0.835074 0.164947 0.176456 Co\n0.329867 0.164937 0.176456 Co\n0.834964 0.669935 0.176512 Co\n0.165799 0.835385 0.823724 Co\n0.669589 0.835395 0.823722 Co\n0.165079 0.330166 0.823553 Co\n0.840098 0.165993 0.556363 Co\n0.325903 0.165980 0.556359 Co\n0.839401 0.678803 0.561073 Co\n0.172886 0.849831 0.441324 Co\n0.676962 0.849827 0.441319 Co\n0.156817 0.313622 0.443033 Co\n0.157203 0.842860 0.055102 Co\n0.685658 0.842865 0.055101 Co\n0.156998 0.313997 0.055006 Co\n0.842681 0.157182 0.945087 Co\n0.314490 0.157180 0.945087 Co\n0.842945 0.685898 0.945174 Co\n0.901170 0.456466 0.536695 Sn\n0.546974 0.093944 0.538771 Sn\n0.555290 0.456477 0.536697 Sn\n0.109851 0.555562 0.465171 Sn\n0.445573 0.891128 0.466984 Sn\n0.445733 0.555518 0.465158 Sn\n0.110458 0.555168 0.037662 Sn\n0.445019 0.890016 0.037785 Sn\n0.444693 0.555186 0.037667 Sn\n0.889342 0.444591 0.962395 Sn\n0.554650 0.109292 0.962355 Sn\n0.555253 0.444574 0.962401 Sn\n0.000285 0.000537 0.657357 Sn\n0.000040 0.000078 0.339675 Sn\n0.000028 0.000051 0.163598 Sn\n0.999922 0.999857 0.836289 Sn\n0.666806 0.333547 0.749562 Sn\n0.334390 0.668814 0.248646 Sn\n0.334967 0.669921 0.548304 Sn\n0.663216 0.326404 0.452444 Sn\n0.666528 0.333042 0.050169 Sn\n0.333293 0.666684 0.949985 Sn\n0.666954 0.333858 0.652651 Sn\n0.333701 0.667390 0.345675 Sn\n0.333189 0.666418 0.154663 Sn\n0.666759 0.333479 0.844620 Sn\n0.111052 0.888767 0.749596 Sn\n0.777740 0.888771 0.749602 Sn\n0.110967 0.221898 0.749442 Sn\n0.888968 0.110966 0.250034 Sn\n0.221966 0.110958 0.250031 Sn\n0.888796 0.777612 0.250305 Sn\n0.451875 0.903785 0.705940 Sn\n0.451713 0.548881 0.705992 Sn\n0.097158 0.548881 0.705998 Sn\n0.549831 0.099655 0.293562 Sn\n0.549389 0.451220 0.294083 Sn\n0.901852 0.451239 0.294089 Sn\n0.551275 0.102552 0.207000 Sn\n0.551582 0.447913 0.207182 Sn\n0.896328 0.447896 0.207187 Sn\n0.449025 0.897990 0.792869 Sn\n0.448772 0.551758 0.792898 Sn\n0.102958 0.551723 0.792899 Sn\n0.001896 0.663380 0.617063 Sn\n0.667436 0.002700 0.615924 Sn\n0.335584 0.336506 0.615608 Sn\n0.661513 0.663398 0.617069 Sn\n0.335296 0.002679 0.615915 Sn\n0.000932 0.336531 0.615614 Sn\n0.004347 0.338304 0.382711 Sn\n0.340616 0.997662 0.381776 Sn\n0.658197 0.660488 0.384230 Sn\n0.333965 0.338335 0.382706 Sn\n0.657038 0.997677 0.381777 Sn\n0.002247 0.660470 0.384244 Sn\n0.009916 0.344604 0.118455 Sn\n0.335088 0.990655 0.118502 Sn\n0.655622 0.665312 0.118592 Sn\n0.334705 0.344600 0.118451 Sn\n0.655573 0.990665 0.118503 Sn\n0.009677 0.665338 0.118599 Sn\n0.990123 0.655044 0.881573 Sn\n0.665182 0.010076 0.881608 Sn\n0.344922 0.335507 0.881593 Sn\n0.664874 0.655058 0.881567 Sn\n0.344941 0.010091 0.881613 Sn\n0.990546 0.335475 0.881592 Sn\n0.001146 0.002289 0.565705 Sn\n0.987278 0.974569 0.426013 Sn\n0.999979 0.999956 0.077937 Sn\n0.000052 0.000131 0.921880 Sn\n0.865404 0.136428 0.481215 Sn\n0.271063 0.136451 0.481217 Sn\n0.848345 0.696768 0.027424 Sn\n0.848348 0.151852 0.027356 Sn\n0.303520 0.151893 0.027357 Sn\n0.151264 0.302473 0.972569 Sn\n0.151436 0.848533 0.972732 Sn\n0.696997 0.848468 0.972716 Sn\n",
"nsites": 120,
"nelements": 3,
"elements": [
"Mg",
"Co",
"Sn"
],
"chemical_system": "Co-Mg-Sn",
"density": 7.041382585433683,
"density_atomic": 0.0450307001872292,
"volume": 2664.848636620406,
"volume_molar": 13.37341132818515,
"formula_full": "Mg16 Co24 Sn80",
"formula_reduced": "Mg2Co3Sn10",
"formula_anonymous": "A2B3C10",
"energy": -525.16098598,
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"is_stable": null,
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"updated_at": "2021-11-28T01:36:07.439000Z",
"spacegroup": 8
},
{
"id": "mp-1198718",
"created_at": "2022-09-04T14:42:10.848893Z",
"structure_string": "Li8 Si8 H152 C48 N32\n1.0\n12.185712 0.000000 0.000000\n0.000000 9.471564 0.000000\n-9.207454 0.000000 23.085678\nLi Si H C N\n8 8 152 48 32\ndirect\n0.210729 0.679947 0.498864 Li\n0.210729 0.820053 0.998864 Li\n0.789271 0.320053 0.501136 Li\n0.789271 0.179947 0.001136 Li\n0.068001 0.583263 0.541484 Li\n0.068001 0.916737 0.041484 Li\n0.931999 0.416737 0.458516 Li\n0.931999 0.083263 0.958516 Li\n0.079605 0.540537 0.402306 Si\n0.079605 0.959463 0.902306 Si\n0.920395 0.459463 0.597694 Si\n0.920395 0.040537 0.097694 Si\n0.311451 0.818248 0.600070 Si\n0.311451 0.681752 0.100070 Si\n0.688549 0.181752 0.399930 Si\n0.688549 0.318248 0.899930 Si\n0.165917 0.411499 0.486429 H\n0.165917 0.088501 0.986429 H\n0.834083 0.588501 0.513571 H\n0.834083 0.911499 0.013571 H\n0.110487 0.838077 0.564340 H\n0.110487 0.661923 0.064340 H\n0.889513 0.161923 0.435660 H\n0.889513 0.338077 0.935660 H\n0.119910 0.558452 0.297956 H\n0.119910 0.941548 0.797956 H\n0.880090 0.441548 0.702044 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H\n0.585515 0.685408 0.880629 H\n0.469773 0.036699 0.665049 H\n0.469773 0.463301 0.165049 H\n0.530227 0.963301 0.334951 H\n0.530227 0.536699 0.834951 H\n0.518241 0.071022 0.606835 H\n0.518241 0.428978 0.106835 H\n0.481759 0.928978 0.393165 H\n0.481759 0.571022 0.893165 H\n0.115447 0.443965 0.303725 C\n0.115447 0.056035 0.803725 C\n0.884553 0.556035 0.696275 C\n0.884553 0.943965 0.196275 C\n0.093299 0.260614 0.366069 C\n0.093299 0.239386 0.866069 C\n0.906701 0.739386 0.633931 C\n0.906701 0.760614 0.133931 C\n0.899819 0.727559 0.399266 C\n0.899819 0.772441 0.899266 C\n0.100181 0.272441 0.600734 C\n0.100181 0.227559 0.100734 C\n0.853636 0.576596 0.315222 C\n0.853636 0.923404 0.815222 C\n0.146364 0.423404 0.684778 C\n0.146364 0.076596 0.184778 C\n0.142355 0.805453 0.365733 C\n0.142355 0.694547 0.865733 C\n0.857645 0.194547 0.634267 C\n0.857645 0.305453 0.134267 C\n0.300502 0.647513 0.416273 C\n0.300502 0.852487 0.916273 C\n0.699498 0.352487 0.583727 C\n0.699498 0.147513 0.083727 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"nsites": 248,
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"elements": [
"Li",
"Si",
"H",
"C",
"N"
],
"chemical_system": "C-H-Li-N-Si",
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"density_atomic": 0.09307572743927524,
"volume": 2664.497037230259,
"volume_molar": 6.470151698711121,
"formula_full": "Li8 Si8 H152 C48 N32",
"formula_reduced": "LiSiH19(C3N2)2",
"formula_anonymous": "ABC4D6E19",
"energy": -1352.69934771,
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"band_gap": 3.1236,
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"updated_at": "2021-11-28T01:35:39.735000Z",
"spacegroup": 14
},
{
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{
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{
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{
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{
"id": "mp-554617",
"created_at": "2022-09-04T14:40:16.602642Z",
"structure_string": "Rb24 U20 V8 O92\n1.0\n14.556212 0.000000 0.000000\n0.000000 7.241065 0.000000\n0.000000 0.128304 25.237451\nRb U V O\n24 20 8 92\ndirect\n0.625233 0.498603 0.745450 Rb\n0.403441 0.008812 0.166911 Rb\n0.903441 0.491188 0.333089 Rb\n0.557009 0.015510 0.653820 Rb\n0.531967 0.505476 0.919025 Rb\n0.442991 0.984490 0.346180 Rb\n0.031967 0.994524 0.580975 Rb\n0.596559 0.991188 0.833089 Rb\n0.942991 0.515510 0.153820 Rb\n0.056105 0.996865 0.923603 Rb\n0.443895 0.496865 0.423603 Rb\n0.943895 0.003135 0.076397 Rb\n0.000000 0.500000 0.500000 Rb\n0.057009 0.484490 0.846180 Rb\n0.968033 0.005476 0.419025 Rb\n0.500000 0.000000 0.500000 Rb\n0.000000 0.500000 0.000000 Rb\n0.874767 0.998603 0.245450 Rb\n0.096559 0.508812 0.666911 Rb\n0.374767 0.501397 0.254550 Rb\n0.468033 0.494524 0.080975 Rb\n0.500000 0.000000 0.000000 Rb\n0.556105 0.503135 0.576397 Rb\n0.125233 0.001397 0.754550 Rb\n0.270303 0.674722 0.543349 U\n0.226405 0.166757 0.462970 U\n0.273595 0.666757 0.962970 U\n0.812906 0.323052 0.619340 U\n0.770303 0.825278 0.956651 U\n0.830629 0.815163 0.680052 U\n0.801537 0.318859 0.896134 U\n0.229697 0.174722 0.043349 U\n0.698463 0.818859 0.396134 U\n0.687094 0.823052 0.119340 U\n0.187094 0.676948 0.380660 U\n0.729697 0.325278 0.456651 U\n0.330629 0.684837 0.819948 U\n0.726405 0.333243 0.037030 U\n0.312906 0.176948 0.880660 U\n0.773595 0.833243 0.537030 U\n0.198463 0.681141 0.103866 U\n0.669371 0.315163 0.180052 U\n0.301537 0.181141 0.603866 U\n0.169371 0.184837 0.319948 U\n0.139082 0.175095 0.165163 V\n0.387630 0.186344 0.756456 V\n0.360918 0.675095 0.665163 V\n0.612370 0.813656 0.243544 V\n0.860918 0.824905 0.834837 V\n0.112370 0.686344 0.256456 V\n0.639082 0.324905 0.334837 V\n0.887630 0.313656 0.743544 V\n0.458842 0.686547 0.823768 O\n0.605578 0.329618 0.476925 O\n0.192375 0.362750 0.395540 O\n0.541158 0.313453 0.176232 O\n0.846131 0.495852 0.701985 O\n0.394422 0.670382 0.523075 O\n0.653869 0.995852 0.201985 O\n0.189857 0.181958 0.858329 O\n0.313079 0.694393 0.727490 O\n0.813079 0.805607 0.772510 O\n0.847633 0.129271 0.704628 O\n0.316083 0.494641 0.892957 O\n0.737400 0.640587 0.469712 O\n0.225828 0.686325 0.462684 O\n0.652367 0.629271 0.204628 O\n0.810143 0.818042 0.141671 O\n0.061122 0.667897 0.396114 O\n0.689857 0.318042 0.641671 O\n0.816083 0.005359 0.607043 O\n0.650238 0.843731 0.559073 O\n0.331576 0.864461 0.623943 O\n0.024044 0.150567 0.169788 O\n0.648727 0.823831 0.931564 O\n0.795972 0.309363 0.187075 O\n0.686921 0.305607 0.272510 O\n0.691855 0.500899 0.374590 O\n0.807625 0.637250 0.604460 O\n0.995997 0.684220 0.252633 O\n0.681033 0.328438 0.871292 O\n0.318967 0.671562 0.128708 O\n0.181033 0.171562 0.628708 O\n0.425389 0.197028 0.584980 O\n0.204028 0.690637 0.812925 O\n0.152367 0.870729 0.295372 O\n0.735883 0.007224 0.466199 O\n0.764117 0.507224 0.966199 O\n0.004003 0.315780 0.747367 O\n0.262600 0.359413 0.530288 O\n0.041158 0.186547 0.323768 O\n0.074611 0.697028 0.084980 O\n0.351273 0.176169 0.068436 O\n0.105578 0.170382 0.023075 O\n0.308145 0.499101 0.625410 O\n0.346131 0.004148 0.798015 O\n0.925389 0.302972 0.915020 O\n0.975956 0.849433 0.830212 O\n0.725828 0.813675 0.037316 O\n0.658884 0.820074 0.306757 O\n0.341116 0.179926 0.693243 O\n0.849762 0.343731 0.059073 O\n0.683917 0.505359 0.107043 O\n0.274172 0.186325 0.962684 O\n0.704028 0.809363 0.687075 O\n0.938878 0.332103 0.603886 O\n0.841116 0.320074 0.806757 O\n0.186921 0.194393 0.227490 O\n0.153869 0.504148 0.298015 O\n0.396938 0.668999 0.985501 O\n0.958842 0.813453 0.676232 O\n0.524044 0.349433 0.330212 O\n0.894422 0.829618 0.976925 O\n0.692375 0.137250 0.104460 O\n0.191855 0.999101 0.125410 O\n0.561122 0.832103 0.103886 O\n0.504003 0.184220 0.752633 O\n0.762600 0.140587 0.969712 O\n0.438878 0.167897 0.896114 O\n0.808145 0.000899 0.874590 O\n0.349762 0.156269 0.440927 O\n0.495997 0.815780 0.247367 O\n0.295972 0.190637 0.312925 O\n0.574611 0.802972 0.415020 O\n0.774172 0.313675 0.537316 O\n0.310143 0.681958 0.358329 O\n0.168424 0.364461 0.123943 O\n0.347633 0.370729 0.795372 O\n0.158884 0.679926 0.193243 O\n0.896938 0.831001 0.514499 O\n0.183917 0.994641 0.392957 O\n0.307625 0.862750 0.895540 O\n0.148727 0.676169 0.568436 O\n0.237400 0.859413 0.030288 O\n0.851273 0.323831 0.431564 O\n0.264117 0.992776 0.533801 O\n0.831576 0.635539 0.876057 O\n0.475956 0.650567 0.669788 O\n0.668424 0.135539 0.376057 O\n0.150238 0.656269 0.940927 O\n0.235883 0.492776 0.033801 O\n0.103062 0.168999 0.485501 O\n0.818967 0.828438 0.371292 O\n0.603062 0.331001 0.014499 O\n",
"nsites": 144,
"nelements": 4,
"elements": [
"Rb",
"U",
"V",
"O"
],
"chemical_system": "O-Rb-U-V",
"density": 5.425460950528131,
"density_atomic": 0.05413350971653756,
"volume": 2660.089854768988,
"volume_molar": 11.124608013657502,
"formula_full": "Rb24 U20 V8 O92",
"formula_reduced": "Rb6U5V2O23",
"formula_anonymous": "A2B5C6D23",
"energy": -1225.3494200700002,
"energy_per_atom": -8.509370972708334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1148.54542007,
"band_gap": 1.5258999999999998,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0020089,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:53.974000Z",
"spacegroup": 14
}
]
}