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"results": [
{
"id": "mp-1220892",
"created_at": "2022-09-04T14:39:24.653041Z",
"structure_string": "Na1 Ti3 Nb1 Cu3 O12\n1.0\n3.751731 -5.311433 0.000000\n3.751731 5.311433 0.000000\n-3.767818 0.000000 5.300033\nNa Ti Nb Cu O\n1 3 1 3 12\ndirect\n0.000000 0.000000 0.000000 Na\n0.500000 0.000000 0.000000 Ti\n0.000000 0.500000 0.000000 Ti\n0.000000 0.000000 0.500000 Ti\n0.500000 0.500000 0.500000 Nb\n0.500000 0.500000 0.000000 Cu\n0.500000 0.000000 0.500000 Cu\n0.000000 0.500000 0.500000 Cu\n0.306388 0.820211 0.126978 O\n0.693612 0.179789 0.873022 O\n0.305059 0.175739 0.484955 O\n0.694941 0.824261 0.515045 O\n0.820211 0.126978 0.306388 O\n0.179789 0.873022 0.693612 O\n0.175739 0.484955 0.305059 O\n0.824261 0.515045 0.694941 O\n0.126978 0.306388 0.820211 O\n0.873022 0.693612 0.179789 O\n0.484955 0.305059 0.175739 O\n0.515045 0.694941 0.824261 O\n",
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"spacegroup": 148
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{
"id": "mp-1204866",
"created_at": "2022-09-04T14:39:24.656334Z",
"structure_string": "K4 Mn2 S4 O24\n1.0\n5.124704 5.731498 0.000000\n-5.124704 5.731498 0.000000\n0.000000 0.867532 10.025934\nK Mn S O\n4 2 4 24\ndirect\n0.904134 0.413186 0.758762 K\n0.413186 0.904134 0.758762 K\n0.095866 0.586814 0.241238 K\n0.586814 0.095866 0.241238 K\n0.000000 0.000000 0.000000 Mn\n0.500000 0.500000 0.500000 Mn\n0.297524 0.297524 0.956704 S\n0.702476 0.702476 0.043296 S\n0.783169 0.783169 0.523771 S\n0.216831 0.216831 0.476229 S\n0.219018 0.459082 0.888770 O\n0.459082 0.219018 0.888770 O\n0.780982 0.540918 0.111230 O\n0.540918 0.780982 0.111230 O\n0.951980 0.714637 0.578461 O\n0.714637 0.951980 0.578461 O\n0.048020 0.285363 0.421539 O\n0.285363 0.048020 0.421539 O\n0.161305 0.161305 0.943723 O\n0.838695 0.838695 0.056277 O\n0.687219 0.687219 0.900020 O\n0.312781 0.312781 0.099980 O\n0.651920 0.651920 0.579616 O\n0.348080 0.348080 0.420384 O\n0.206988 0.206988 0.622587 O\n0.793012 0.793012 0.377413 O\n0.326462 0.618488 0.604321 O\n0.618488 0.326462 0.604321 O\n0.673538 0.381512 0.395679 O\n0.381512 0.673538 0.395679 O\n0.817549 0.182451 0.000000 O\n0.182451 0.817549 0.000000 O\n0.982938 0.982938 0.816003 O\n0.017062 0.017062 0.183997 O\n",
"nsites": 34,
"nelements": 4,
"elements": [
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"S",
"O"
],
"chemical_system": "K-Mn-O-S",
"density": 2.194948085086556,
"density_atomic": 0.05772808473206675,
"volume": 588.9680933951669,
"volume_molar": 10.431908122278005,
"formula_full": "K4 Mn2 S4 O24",
"formula_reduced": "K2Mn(SO6)2",
"formula_anonymous": "AB2C2D12",
"energy": -202.18662384,
"energy_per_atom": -5.946665407058823,
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"energy_uncorrected": -182.36262384,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 12.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:24.195000Z",
"spacegroup": 12
},
{
"id": "mp-34728",
"created_at": "2022-09-04T14:39:30.033953Z",
"structure_string": "Al12 Cu6 O24\n1.0\n2.874848 -4.979382 0.000000\n2.874848 4.979382 0.000000\n0.000000 0.000000 14.186365\nAl Cu O\n12 6 24\ndirect\n0.830922 0.169078 0.832820 Al\n0.830922 0.661844 0.832820 Al\n0.165743 0.834257 0.499085 Al\n0.338156 0.169078 0.832820 Al\n0.333333 0.666667 0.712016 Al\n0.333333 0.666667 0.333916 Al\n0.165743 0.331486 0.499085 Al\n0.498851 0.501149 0.167277 Al\n0.668514 0.834257 0.499085 Al\n0.498851 0.997702 0.167277 Al\n0.002298 0.501149 0.167277 Al\n0.000000 0.000000 0.042183 Al\n0.333333 0.666667 0.959382 Cu\n0.666667 0.333333 0.997463 Cu\n0.666667 0.333333 0.622806 Cu\n0.000000 0.000000 0.292621 Cu\n0.000000 0.000000 0.662327 Cu\n0.666667 0.333333 0.375554 Cu\n0.514149 0.485851 0.906136 O\n0.666667 0.333333 0.762490 O\n0.514149 0.028297 0.906136 O\n0.971703 0.485851 0.906136 O\n0.846963 0.153037 0.571939 O\n0.677507 0.838754 0.759280 O\n0.000000 0.000000 0.909385 O\n0.000000 0.000000 0.430488 O\n0.846963 0.693927 0.571939 O\n0.161246 0.322493 0.759280 O\n0.306073 0.153037 0.571939 O\n0.161246 0.838754 0.759280 O\n0.042716 0.521358 0.423685 O\n0.186856 0.813144 0.246270 O\n0.333333 0.666667 0.582639 O\n0.478642 0.957284 0.423685 O\n0.333333 0.666667 0.098241 O\n0.186856 0.373712 0.246270 O\n0.626288 0.813144 0.246270 O\n0.478642 0.521358 0.423685 O\n0.337708 0.168854 0.090142 O\n0.666667 0.333333 0.228722 O\n0.831146 0.662292 0.090142 O\n0.831146 0.168854 0.090142 O\n",
"nsites": 42,
"nelements": 3,
"elements": [
"Al",
"Cu",
"O"
],
"chemical_system": "Al-Cu-O",
"density": 4.452475069564431,
"density_atomic": 0.10340887958254003,
"volume": 406.1546761704925,
"volume_molar": 5.823620548168865,
"formula_full": "Al12 Cu6 O24",
"formula_reduced": "Al2CuO4",
"formula_anonymous": "AB2C4",
"energy": -299.91246604,
"energy_per_atom": -7.1407730009523815,
"energy_above_hull": null,
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"band_gap": 0.0,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:34:24.207000Z",
"spacegroup": 156
},
{
"id": "mp-1176413",
"created_at": "2022-09-04T14:39:24.673154Z",
"structure_string": "Mn2 W2 O8\n1.0\n-2.911578 4.654833 0.000001\n-0.000001 0.000000 5.490504\n3.274486 5.285539 0.000000\nMn W O\n2 2 8\ndirect\n0.499993 0.499996 0.000006 Mn\n0.000001 0.999994 0.999999 Mn\n0.500001 0.250007 0.499999 W\n0.000001 0.750006 0.499999 W\n0.672449 0.250001 0.155105 O\n0.172450 0.749999 0.155105 O\n0.327552 0.250001 0.844894 O\n0.827550 0.749999 0.844894 O\n0.761067 0.000000 0.477869 O\n0.261068 0.499999 0.477869 O\n0.738933 0.500000 0.522131 O\n0.238934 0.999999 0.522130 O\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Mn",
"W",
"O"
],
"chemical_system": "Mn-O-W",
"density": 5.978886931950664,
"density_atomic": 0.07135124498823063,
"volume": 168.18206889002983,
"volume_molar": 8.440134101364805,
"formula_full": "Mn2 W2 O8",
"formula_reduced": "MnWO4",
"formula_anonymous": "ABC4",
"energy": -109.61678994,
"energy_per_atom": -9.134732495,
"energy_above_hull": null,
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"energy_uncorrected": -91.90878994,
"band_gap": 0.3389999999999999,
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"updated_at": "2021-11-28T01:34:41.293000Z",
"spacegroup": 119
},
{
"id": "mp-1222902",
"created_at": "2022-09-04T14:39:30.041068Z",
"structure_string": "La1 Eu1 B12\n1.0\n4.152477 0.000000 0.000000\n0.000000 4.152477 0.000000\n0.000000 0.000000 8.306684\nLa Eu B\n1 1 12\ndirect\n0.000000 0.000000 0.500000 La\n0.000000 0.000000 0.000000 Eu\n0.200185 0.500000 0.249927 B\n0.200185 0.500000 0.750073 B\n0.500000 0.500000 0.399937 B\n0.500000 0.500000 0.899803 B\n0.500000 0.200185 0.249927 B\n0.500000 0.200185 0.750073 B\n0.500000 0.500000 0.100197 B\n0.500000 0.500000 0.600063 B\n0.500000 0.799815 0.249927 B\n0.500000 0.799815 0.750073 B\n0.799815 0.500000 0.249927 B\n0.799815 0.500000 0.750073 B\n",
"nsites": 14,
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"elements": [
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"Eu",
"B"
],
"chemical_system": "B-Eu-La",
"density": 4.876157477722993,
"density_atomic": 0.09774304733764065,
"volume": 143.232694102925,
"volume_molar": 6.161196038013115,
"formula_full": "La1 Eu1 B12",
"formula_reduced": "LaEuB12",
"formula_anonymous": "ABC12",
"energy": -102.68990686,
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"updated_at": "2021-11-28T01:34:25.446000Z",
"spacegroup": 123
},
{
"id": "mp-769637",
"created_at": "2022-09-04T14:39:30.287365Z",
"structure_string": "Li10 Ti12 Fe2 O32\n1.0\n8.436669 0.000000 0.000000\n0.000000 8.438451 0.000000\n0.000000 0.005260 8.438730\nLi Ti Fe O\n10 12 2 32\ndirect\n0.503632 0.248122 0.496925 Li\n0.375067 0.124622 0.874380 Li\n0.751365 0.003271 0.745777 Li\n0.251365 0.996729 0.254223 Li\n0.875067 0.875378 0.125620 Li\n0.003632 0.751878 0.503075 Li\n0.625043 0.624131 0.625098 Li\n0.247028 0.501605 0.750257 Li\n0.747028 0.498395 0.249743 Li\n0.125043 0.375869 0.374902 Li\n0.136198 0.136197 0.616368 Ti\n0.880905 0.120707 0.377987 Ti\n0.620771 0.122837 0.120152 Ti\n0.120771 0.877163 0.879848 Ti\n0.380905 0.879293 0.622013 Ti\n0.636198 0.863803 0.383632 Ti\n0.873170 0.636489 0.871862 Ti\n0.110276 0.634273 0.137450 Ti\n0.375644 0.615732 0.390859 Ti\n0.875644 0.384268 0.609141 Ti\n0.610276 0.365727 0.862550 Ti\n0.373170 0.363511 0.128138 Ti\n0.497714 0.746475 0.001855 Fe\n0.997714 0.253525 0.998145 Fe\n0.390722 0.142135 0.125524 O\n0.626594 0.140686 0.893339 O\n0.887788 0.137737 0.607524 O\n0.108028 0.124013 0.391576 O\n0.865528 0.131252 0.136915 O\n0.641632 0.108455 0.354683 O\n0.357876 0.109643 0.626432 O\n0.118782 0.112074 0.867532 O\n0.618782 0.887926 0.132468 O\n0.857876 0.890357 0.373568 O\n0.141632 0.891545 0.645317 O\n0.365528 0.868748 0.863085 O\n0.608028 0.875987 0.608424 O\n0.387788 0.862263 0.392476 O\n0.126594 0.859314 0.106661 O\n0.890722 0.857865 0.874476 O\n0.607806 0.643766 0.372555 O\n0.373889 0.641019 0.607778 O\n0.108720 0.641647 0.887216 O\n0.893087 0.623813 0.109463 O\n0.143403 0.624868 0.355198 O\n0.365464 0.615314 0.131040 O\n0.639185 0.613623 0.882258 O\n0.874728 0.606205 0.645079 O\n0.374728 0.393795 0.354921 O\n0.139185 0.386377 0.117742 O\n0.865464 0.384686 0.868960 O\n0.643403 0.375132 0.644802 O\n0.393087 0.376187 0.890537 O\n0.608720 0.358353 0.112784 O\n0.873889 0.358981 0.392222 O\n0.107806 0.356234 0.627445 O\n",
"nsites": 56,
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"elements": [
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],
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"volume": 600.7735932092196,
"volume_molar": 6.460612755708751,
"formula_full": "Li10 Ti12 Fe2 O32",
"formula_reduced": "Li5Ti6FeO16",
"formula_anonymous": "AB5C6D16",
"energy": -460.93683695,
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"updated_at": "2021-11-28T01:34:38.216000Z",
"spacegroup": 4
},
{
"id": "mp-1977794",
"created_at": "2022-09-04T14:39:24.726895Z",
"structure_string": "Li8 Co10 Sn2 O24\n1.0\n2.544227 4.353005 -0.371525\n4.809839 -0.656728 9.819718\n7.684688 -4.351330 0.061493\nLi Co Sn O\n8 10 2 24\ndirect\n0.053806 0.747712 0.461835 Li\n0.543953 0.745337 0.963643 Li\n0.446831 0.252114 0.706012 Li\n0.951505 0.253794 0.211000 Li\n0.548434 0.746204 0.288994 Li\n0.053215 0.747893 0.793970 Li\n0.956104 0.254669 0.536368 Li\n0.446094 0.252271 0.038139 Li\n0.249681 0.500068 0.411974 Co\n0.747867 0.504169 0.917839 Co\n0.752154 0.495839 0.582180 Co\n0.250337 0.499935 0.087981 Co\n0.499904 0.999851 0.166915 Co\n0.999666 0.000297 0.666626 Co\n0.500351 0.999725 0.833357 Co\n0.000099 0.000126 0.333098 Co\n0.750006 0.500003 0.250013 Co\n0.249990 0.499991 0.749986 Co\n0.999301 0.000047 0.000029 Sn\n0.500663 0.999946 0.499965 Sn\n0.933293 0.605956 0.694930 O\n0.415653 0.604704 0.203974 O\n0.566706 0.394036 0.805068 O\n0.084333 0.395303 0.296011 O\n0.334062 0.106365 0.945819 O\n0.835469 0.106373 0.445512 O\n0.664535 0.893626 0.054478 O\n0.165939 0.893637 0.554182 O\n0.300295 0.106557 0.623638 O\n0.798950 0.106818 0.123672 O\n0.200143 0.893045 0.232737 O\n0.701007 0.893478 0.732259 O\n0.798998 0.106524 0.767741 O\n0.299857 0.106948 0.267259 O\n0.701052 0.893178 0.376329 O\n0.199708 0.893447 0.876352 O\n0.103037 0.389532 0.624634 O\n0.619861 0.395921 0.145130 O\n0.620591 0.392431 0.464291 O\n0.103294 0.395976 0.966379 O\n0.396715 0.604049 0.533639 O\n0.879459 0.607545 0.035744 O\n0.880121 0.604113 0.354897 O\n0.396964 0.610446 0.875400 O\n",
"nsites": 44,
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"elements": [
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],
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"density": 4.760363421809632,
"density_atomic": 0.09961365991605704,
"volume": 441.7064892212388,
"volume_molar": 6.045496937944825,
"formula_full": "Li8 Co10 Sn2 O24",
"formula_reduced": "Li4Co5SnO12",
"formula_anonymous": "AB4C5D12",
"energy": -284.26612275,
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"updated_at": "2021-11-28T01:34:26.747000Z",
"spacegroup": 2
},
{
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