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{
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"results": [
{
"id": "mp-1046496",
"created_at": "2022-09-04T14:45:19.665272Z",
"structure_string": "Sr2 Ca2 Fe2 P4 O16\n1.0\n5.619647 -0.011053 -1.120816\n-1.485663 6.373470 -2.382353\n-0.036717 0.104565 9.577078\nSr Ca Fe P O\n2 2 2 4 16\ndirect\n0.269207 0.808199 0.059951 Sr\n0.730793 0.191801 0.940049 Sr\n0.009354 0.419177 0.662773 Ca\n0.990646 0.580823 0.337227 Ca\n0.633992 0.846896 0.557347 Fe\n0.366008 0.153104 0.442653 Fe\n0.386251 0.414843 0.222822 P\n0.613749 0.585157 0.777178 P\n0.842096 0.033977 0.298175 P\n0.157904 0.966023 0.701825 P\n0.849489 0.561507 0.878427 O\n0.612281 0.453467 0.162778 O\n0.652615 0.801726 0.763692 O\n0.955941 0.096353 0.689921 O\n0.387719 0.546533 0.837222 O\n0.023380 0.733704 0.597766 O\n0.976620 0.266296 0.402234 O\n0.262959 0.997922 0.870183 O\n0.347385 0.198274 0.236308 O\n0.737041 0.002078 0.129817 O\n0.150511 0.438493 0.121573 O\n0.418518 0.586147 0.385444 O\n0.581482 0.413853 0.614556 O\n0.633961 0.962259 0.367029 O\n0.044059 0.903647 0.310079 O\n0.366039 0.037741 0.632971 O\n",
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"volume_molar": 7.971748084236953,
"formula_full": "Sr2 Ca2 Fe2 P4 O16",
"formula_reduced": "SrCaFe(PO4)2",
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"energy": -202.4979222,
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"spacegroup": 2
},
{
"id": "mp-1226806",
"created_at": "2022-09-04T14:45:19.670145Z",
"structure_string": "Cd1 Ga4 As4 Se1\n1.0\n-2.908251 -2.908251 0.000000\n0.000000 2.908251 -2.908251\n8.834463 -8.834463 -11.742713\nCd Ga As Se\n1 4 4 1\ndirect\n0.997792 0.995585 0.006623 Cd\n0.597585 0.195169 0.207246 Ga\n0.199306 0.398613 0.402081 Ga\n0.800916 0.601832 0.597252 Ga\n0.402970 0.805940 0.791090 Ga\n0.946487 0.892974 0.160540 As\n0.548409 0.096818 0.354773 As\n0.150085 0.300170 0.549745 As\n0.751726 0.503452 0.744821 As\n0.354724 0.709447 0.935829 Se\n",
"nsites": 10,
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"elements": [
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],
"chemical_system": "As-Cd-Ga-Se",
"density": 5.139587726950029,
"density_atomic": 0.04019916211475408,
"volume": 248.76140381865707,
"volume_molar": 14.980761894511543,
"formula_full": "Cd1 Ga4 As4 Se1",
"formula_reduced": "CdGa4As4Se",
"formula_anonymous": "ABC4D4",
"energy": -39.43873377,
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"band_gap": 0.0421999999999997,
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"updated_at": "2021-11-28T01:37:08.123000Z",
"spacegroup": 160
},
{
"id": "mp-1212108",
"created_at": "2022-09-04T14:45:19.715146Z",
"structure_string": "Ho4 Rh4 O12\n1.0\n5.279500 0.000000 0.000000\n0.000000 5.784026 0.000000\n0.000000 0.000000 7.656289\nHo Rh O\n4 4 12\ndirect\n0.030507 0.415997 0.250000 Ho\n0.969493 0.584003 0.750000 Ho\n0.530507 0.084003 0.750000 Ho\n0.469493 0.915997 0.250000 Ho\n0.000000 0.000000 0.000000 Rh\n0.500000 0.500000 0.000000 Rh\n0.000000 0.000000 0.500000 Rh\n0.500000 0.500000 0.500000 Rh\n0.322380 0.190303 0.064757 O\n0.677620 0.809697 0.935243 O\n0.822380 0.309697 0.935243 O\n0.677620 0.809697 0.564757 O\n0.177620 0.690303 0.064757 O\n0.322380 0.190303 0.435243 O\n0.177620 0.690303 0.435243 O\n0.822380 0.309697 0.564757 O\n0.637463 0.554538 0.250000 O\n0.362537 0.445462 0.750000 O\n0.137463 0.945462 0.750000 O\n0.862537 0.054538 0.250000 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Ho",
"Rh",
"O"
],
"chemical_system": "Ho-O-Rh",
"density": 8.972772321277484,
"density_atomic": 0.08554382131607985,
"volume": 233.79830000931415,
"volume_molar": 7.039831360523995,
"formula_full": "Ho4 Rh4 O12",
"formula_reduced": "HoRhO3",
"formula_anonymous": "ABC3",
"energy": -158.97228044,
"energy_per_atom": -7.948614021999999,
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"updated_at": "2021-11-28T01:36:58.279000Z",
"spacegroup": 62
},
{
"id": "mp-866076",
"created_at": "2022-09-04T14:45:37.787221Z",
"structure_string": "Nd2 Au6\n1.0\n3.249842 -5.628891 0.000000\n3.249842 5.628891 0.000000\n0.000000 0.000000 4.860733\nNd Au\n2 6\ndirect\n0.666667 0.333333 0.250000 Nd\n0.333333 0.666667 0.750000 Nd\n0.844043 0.155957 0.750000 Au\n0.311914 0.155957 0.750000 Au\n0.844043 0.688086 0.750000 Au\n0.155957 0.844043 0.250000 Au\n0.688086 0.844043 0.250000 Au\n0.155957 0.311914 0.250000 Au\n",
"nsites": 8,
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"elements": [
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"density": 13.728823065557167,
"density_atomic": 0.04498556085785585,
"volume": 177.83483961171856,
"volume_molar": 13.386830452172411,
"formula_full": "Nd2 Au6",
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"formula_anonymous": "AB3",
"energy": -34.38194831,
"energy_per_atom": -4.29774353875,
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"total_magnetization": 5.51e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:03.359000Z",
"spacegroup": 194
},
{
"id": "mp-1220901",
"created_at": "2022-09-04T14:45:19.641723Z",
"structure_string": "Na1 Sm3 Ti2 Sb2 O14\n1.0\n3.721374 6.318048 0.000000\n-3.721374 6.318048 0.000000\n0.000000 4.132907 6.011821\nNa Sm Ti Sb O\n1 3 2 2 14\ndirect\n0.000000 0.000000 0.000000 Na\n0.000000 0.000000 0.500000 Sm\n0.500000 0.000000 0.000000 Sm\n0.000000 0.500000 0.000000 Sm\n0.500000 0.500000 0.500000 Ti\n0.500000 0.500000 0.000000 Ti\n0.000000 0.500000 0.500000 Sb\n0.500000 0.000000 0.500000 Sb\n0.570608 0.570608 0.182174 O\n0.172579 0.172579 0.570905 O\n0.176255 0.577019 0.576490 O\n0.561626 0.179825 0.178722 O\n0.179825 0.561626 0.178722 O\n0.577019 0.176255 0.576490 O\n0.429392 0.429392 0.817826 O\n0.827421 0.827421 0.429095 O\n0.823745 0.422981 0.423510 O\n0.438374 0.820175 0.821278 O\n0.820175 0.438374 0.821278 O\n0.422981 0.823745 0.423510 O\n0.869997 0.869997 0.872971 O\n0.130003 0.130003 0.127029 O\n",
"nsites": 22,
"nelements": 5,
"elements": [
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"Sm",
"Ti",
"Sb",
"O"
],
"chemical_system": "Na-O-Sb-Sm-Ti",
"density": 6.093090563411224,
"density_atomic": 0.07782164450505231,
"volume": 282.6977011334131,
"volume_molar": 7.738387948881023,
"formula_full": "Na1 Sm3 Ti2 Sb2 O14",
"formula_reduced": "NaSm3Ti2(SbO7)2",
"formula_anonymous": "AB2C2D3E14",
"energy": -177.34043065999998,
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"updated_at": "2021-11-28T01:37:03.066000Z",
"spacegroup": 12
},
{
"id": "mp-777762",
"created_at": "2022-09-04T14:45:19.657099Z",
"structure_string": "Li10 Cr3 Co2 Ni3 O16\n1.0\n5.873797 0.000000 0.000000\n2.897315 5.121391 0.000000\n0.034645 0.047486 9.623153\nLi Cr Co Ni O\n10 3 2 3 16\ndirect\n0.188817 0.191276 0.061015 Li\n0.592630 0.206002 0.055044 Li\n0.317238 0.364032 0.283690 Li\n0.192103 0.620772 0.052838 Li\n0.979124 0.012618 0.987165 Li\n0.984402 0.022267 0.480914 Li\n0.800243 0.813207 0.554931 Li\n0.788848 0.402512 0.553942 Li\n0.638973 0.684244 0.782985 Li\n0.374381 0.808878 0.551901 Li\n0.640465 0.184227 0.785379 Cr\n0.150098 0.184004 0.786157 Cr\n0.817152 0.362246 0.285617 Cr\n0.315685 0.354609 0.530703 Co\n0.653018 0.683060 0.031908 Co\n0.149480 0.675902 0.787042 Ni\n0.820771 0.847903 0.286594 Ni\n0.329238 0.847091 0.287518 Ni\n0.644788 0.200239 0.410187 O\n0.467814 0.039475 0.659537 O\n0.319172 0.338027 0.903613 O\n0.148490 0.200382 0.409095 O\n0.473834 0.496076 0.659007 O\n0.975402 0.023446 0.675092 O\n0.013454 0.493312 0.657576 O\n0.157762 0.680855 0.416251 O\n0.964282 0.523385 0.154351 O\n0.812925 0.348128 0.904958 O\n0.509336 0.519873 0.156933 O\n0.658055 0.678023 0.403419 O\n0.804164 0.853446 0.910188 O\n0.510703 0.975334 0.156858 O\n0.316579 0.852324 0.913996 O\n0.988309 0.026277 0.179824 O\n",
"nsites": 34,
"nelements": 5,
"elements": [
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"Co",
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"O"
],
"chemical_system": "Co-Cr-Li-Ni-O",
"density": 4.447483968843803,
"density_atomic": 0.11745044300952744,
"volume": 289.4837952824236,
"volume_molar": 5.127388714499349,
"formula_full": "Li10 Cr3 Co2 Ni3 O16",
"formula_reduced": "Li10Cr3Co2Ni3O16",
"formula_anonymous": "A2B3C3D10E16",
"energy": -221.64869248,
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"spacegroup": 1
},
{
"id": "mp-1355680",
"created_at": "2022-09-04T14:45:19.657470Z",
"structure_string": "Li4 Co4 P8 O28\n1.0\n-6.387363 0.000000 0.000000\n2.712520 8.804120 0.000000\n-0.726419 -4.403685 -9.584305\nLi Co P O\n4 4 8 28\ndirect\n0.013424 0.667381 0.487222 Li\n0.339484 0.528128 0.413356 Li\n0.559333 0.526916 0.982954 Li\n0.934703 0.985395 0.945013 Li\n0.287502 0.125241 0.771017 Co\n0.368548 0.750237 0.744556 Co\n0.634667 0.241366 0.252592 Co\n0.717733 0.882224 0.213734 Co\n0.108773 0.136624 0.297026 P\n0.311080 0.767365 0.038434 P\n0.081948 0.393878 0.788087 P\n0.411849 0.156635 0.532224 P\n0.577454 0.838477 0.459930 P\n0.926967 0.618491 0.196976 P\n0.696677 0.239629 0.951552 P\n0.885584 0.844457 0.701619 P\n0.047458 0.581518 0.338762 O\n0.083956 0.630098 0.086644 O\n0.049339 0.751177 0.706633 O\n0.997973 0.967036 0.290087 O\n0.260679 0.939328 0.964453 O\n0.194444 0.079041 0.458674 O\n0.356433 0.291674 0.558313 O\n0.447121 0.746357 0.178121 O\n0.311604 0.235668 0.212820 O\n0.115642 0.216778 0.842164 O\n0.409962 0.719306 0.947865 O\n0.298336 0.512350 0.816164 O\n0.430875 0.010906 0.680050 O\n0.372607 0.780807 0.540525 O\n0.601965 0.210771 0.443272 O\n0.566713 0.983413 0.311764 O\n0.718595 0.489871 0.181830 O\n0.608924 0.293574 0.042004 O\n0.690489 0.734051 0.792087 O\n0.873191 0.791489 0.129369 O\n0.553563 0.249999 0.817177 O\n0.780084 0.915520 0.542425 O\n0.633045 0.701885 0.435187 O\n0.747180 0.065908 0.026154 O\n0.992180 0.000427 0.729815 O\n0.945680 0.242802 0.266625 O\n0.923226 0.374268 0.900489 O\n0.985946 0.462204 0.642470 O\n",
"nsites": 44,
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"elements": [
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],
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"density": 2.955437756070159,
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"volume": 538.9744491646594,
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"formula_full": "Li4 Co4 P8 O28",
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"energy": -225.33982092,
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{
"id": "mp-1246495",
"created_at": "2022-09-04T14:45:19.680425Z",
"structure_string": "Ca1 Mn10 N8\n1.0\n8.312807 -0.360620 1.230478\n1.040409 3.682279 0.000000\n2.527159 -0.714035 7.089651\nCa Mn N\n1 10 8\ndirect\n0.000000 0.500000 0.500000 Ca\n0.401164 0.799418 0.818168 Mn\n0.598836 0.200582 0.181832 Mn\n0.077687 0.961157 0.788003 Mn\n0.922313 0.038843 0.211997 Mn\n0.640810 0.679595 0.441429 Mn\n0.359190 0.320405 0.558571 Mn\n0.828683 0.585659 0.997916 Mn\n0.171317 0.414341 0.002084 Mn\n0.365703 0.817149 0.200686 Mn\n0.634297 0.182851 0.799314 Mn\n0.196433 0.901784 0.089657 N\n0.803567 0.098216 0.910343 N\n0.358598 0.820701 0.600572 N\n0.641402 0.179299 0.399428 N\n0.661458 0.669271 0.701150 N\n0.338542 0.330729 0.298850 N\n0.906986 0.546506 0.228842 N\n0.093014 0.453494 0.771158 N\n",
"nsites": 19,
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],
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"formula_full": "Ca1 Mn10 N8",
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{
"id": "mp-1226558",
"created_at": "2022-09-04T14:45:19.691325Z",
"structure_string": "Co4 Re10 B8\n1.0\n3.804127 -3.805850 0.000000\n3.804127 3.805850 0.000000\n0.000000 0.000000 8.097380\nCo Re B\n4 10 8\ndirect\n0.000000 0.500000 0.500000 Co\n0.500000 0.000000 0.500000 Co\n0.838240 0.838240 0.000000 Co\n0.161760 0.161760 0.000000 Co\n0.677218 0.677218 0.717200 Re\n0.322782 0.322782 0.717200 Re\n0.826557 0.173443 0.716031 Re\n0.173443 0.826557 0.716031 Re\n0.322782 0.322782 0.282800 Re\n0.677218 0.677218 0.282800 Re\n0.173443 0.826557 0.283969 Re\n0.826557 0.173443 0.283969 Re\n0.664503 0.335497 0.000000 Re\n0.335497 0.664503 0.000000 Re\n0.876907 0.876907 0.500000 B\n0.123093 0.123093 0.500000 B\n0.620545 0.379455 0.500000 B\n0.379455 0.620545 0.500000 B\n0.000000 0.500000 0.863917 B\n0.500000 0.000000 0.863917 B\n0.000000 0.500000 0.136083 B\n0.500000 0.000000 0.136083 B\n",
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{
"id": "mp-962077",
"created_at": "2022-09-04T14:45:19.746626Z",
"structure_string": "Ti1 Au1 Cl1\n1.0\n0.000000 3.093289 3.093289\n3.093289 0.000000 3.093289\n3.093289 3.093289 0.000000\nTi Au Cl\n1 1 1\ndirect\n0.000000 0.000000 0.000000 Ti\n0.500000 0.500000 0.500000 Au\n0.750000 0.750000 0.750000 Cl\n",
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},
{
"id": "mp-1246945",
"created_at": "2022-09-04T14:45:19.756095Z",
"structure_string": "Sr6 Nb4 N8\n1.0\n9.242690 1.945357 1.482209\n-5.132412 6.558604 0.000000\n1.045196 0.817915 6.033232\nSr Nb N\n6 4 8\ndirect\n0.281187 0.990833 0.075760 Sr\n0.718813 0.709646 0.424240 Sr\n0.718813 0.009167 0.924240 Sr\n0.281187 0.290354 0.575760 Sr\n0.000000 0.754644 0.750000 Sr\n0.000000 0.245356 0.250000 Sr\n0.582968 0.182322 0.525345 Nb\n0.417032 0.599355 0.974655 Nb\n0.417032 0.817678 0.474655 Nb\n0.582968 0.400645 0.025345 Nb\n0.329677 0.995565 0.626916 N\n0.670323 0.665888 0.873084 N\n0.670323 0.004435 0.373084 N\n0.329677 0.334112 0.126916 N\n0.603936 0.215545 0.831006 N\n0.396064 0.611609 0.668994 N\n0.396064 0.784455 0.168994 N\n0.603936 0.388391 0.331006 N\n",
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"elements": [
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],
"chemical_system": "N-Nb-Sr",
"density": 4.092307959821338,
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"formula_full": "Sr6 Nb4 N8",
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},
{
"id": "mp-861056",
"created_at": "2022-09-04T14:45:17.716447Z",
"structure_string": "Li4 Mn4 P4 O16\n1.0\n5.246141 0.000000 0.000000\n0.000000 8.499456 0.000000\n0.000000 2.853630 8.343953\nLi Mn P O\n4 4 4 16\ndirect\n0.826925 0.103873 0.017938 Li\n0.315632 0.257358 0.498795 Li\n0.173075 0.603873 0.017938 Li\n0.684368 0.757358 0.498795 Li\n0.676567 0.996262 0.745503 Mn\n0.819052 0.330461 0.267739 Mn\n0.323433 0.496262 0.745503 Mn\n0.180948 0.830461 0.267739 Mn\n0.315398 0.226104 0.135370 P\n0.818955 0.367502 0.630211 P\n0.684602 0.726104 0.135370 P\n0.181045 0.867502 0.630211 P\n0.174944 0.074281 0.113057 O\n0.312635 0.024793 0.646803 O\n0.605505 0.188717 0.161074 O\n0.204647 0.264046 0.284776 O\n0.779816 0.219103 0.786641 O\n0.690090 0.315762 0.493245 O\n0.825056 0.574281 0.113057 O\n0.106994 0.403787 0.592466 O\n0.265725 0.381751 0.987583 O\n0.687365 0.524793 0.646803 O\n0.394495 0.688717 0.161074 O\n0.795353 0.764046 0.284776 O\n0.220184 0.719103 0.786641 O\n0.309910 0.815762 0.493245 O\n0.893006 0.903787 0.592466 O\n0.734275 0.881751 0.987583 O\n",
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"elements": [
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],
"chemical_system": "Li-Mn-O-P",
"density": 2.8002177278700393,
"density_atomic": 0.0752584194773294,
"volume": 372.0513956373297,
"volume_molar": 8.001949551723033,
"formula_full": "Li4 Mn4 P4 O16",
"formula_reduced": "LiMnPO4",
"formula_anonymous": "ABCD4",
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"updated_at": "2021-11-28T01:36:54.592000Z",
"spacegroup": 7
}
]
}