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{
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{
"id": "mp-1035887",
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"structure_string": "K1 Mg14 W1 O16\n1.0\n4.394113 0.000000 0.000000\n0.000000 8.642247 0.000000\n0.000000 0.000000 8.787907\nK Mg W O\n1 14 1 16\ndirect\n0.000000 0.000000 0.000000 K\n0.000000 0.500000 0.000000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.000000 0.238748 Mg\n0.500000 0.000000 0.761252 Mg\n0.500000 0.500000 0.247838 Mg\n0.500000 0.500000 0.752162 Mg\n0.500000 0.252360 0.000000 Mg\n0.500000 0.256927 0.500000 Mg\n0.500000 0.747640 0.000000 Mg\n0.500000 0.743073 0.500000 Mg\n0.000000 0.255302 0.243725 Mg\n0.000000 0.255302 0.756275 Mg\n0.000000 0.744698 0.243725 Mg\n0.000000 0.744698 0.756275 Mg\n0.000000 0.000000 0.500000 W\n0.000000 0.275909 0.000000 O\n0.000000 0.254364 0.500000 O\n0.000000 0.724091 0.000000 O\n0.000000 0.745636 0.500000 O\n0.500000 0.249375 0.252154 O\n0.500000 0.249375 0.747846 O\n0.500000 0.750625 0.252154 O\n0.500000 0.750625 0.747846 O\n0.500000 0.000000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.500000 0.500000 0.000000 O\n0.500000 0.500000 0.500000 O\n0.000000 0.000000 0.263876 O\n0.000000 0.000000 0.736124 O\n0.000000 0.500000 0.257805 O\n0.000000 0.500000 0.742195 O\n",
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"formula_full": "K1 Mg14 W1 O16",
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"spacegroup": 47
},
{
"id": "mp-1206100",
"created_at": "2022-09-04T14:44:59.636161Z",
"structure_string": "Sr2 As3 Ir3\n1.0\n5.924371 0.000000 0.000000\n0.000000 5.924371 0.000000\n0.000000 0.000000 20.625305\nSr As Ir\n2 3 3\ndirect\n0.500000 0.500000 0.750392 Sr\n0.500000 0.500000 0.249608 Sr\n0.500000 0.500000 0.390783 As\n0.500000 0.500000 0.609217 As\n0.500000 0.500000 0.000000 As\n0.500000 0.500000 0.107944 Ir\n0.500000 0.500000 0.892056 Ir\n0.500000 0.500000 0.500000 Ir\n",
"nsites": 8,
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"elements": [
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"As",
"Ir"
],
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"density": 2.240297822455622,
"density_atomic": 0.01105108992200657,
"volume": 723.910497196228,
"volume_molar": 54.493636396965876,
"formula_full": "Sr2 As3 Ir3",
"formula_reduced": "Sr2(AsIr)3",
"formula_anonymous": "A2B3C3",
"energy": -29.93402797,
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"updated_at": "2021-11-28T01:36:49.748000Z",
"spacegroup": 123
},
{
"id": "mp-1239198",
"created_at": "2022-09-04T14:44:59.458282Z",
"structure_string": "Ta4 Cr12 Ag8 S32\n1.0\n11.540578 0.000000 0.042909\n0.000000 7.407149 0.000000\n0.042403 0.000000 12.215965\nTa Cr Ag S\n4 12 8 32\ndirect\n0.887814 0.105087 0.191109 Ta\n0.387814 0.894913 0.191109 Ta\n0.862738 0.619123 0.822622 Ta\n0.362738 0.380877 0.822622 Ta\n0.109030 0.879672 0.692677 Cr\n0.609030 0.120328 0.692677 Cr\n0.126669 0.367219 0.325027 Cr\n0.626669 0.632781 0.325027 Cr\n0.163104 0.620769 0.936436 Cr\n0.842028 0.376852 0.443664 Cr\n0.342028 0.623148 0.443664 Cr\n0.663104 0.379231 0.936436 Cr\n0.136257 0.132788 0.000276 Cr\n0.855319 0.877111 0.507808 Cr\n0.355319 0.122889 0.507808 Cr\n0.636257 0.867212 0.000276 Cr\n0.091570 0.370524 0.663830 Ag\n0.901617 0.620838 0.179472 Ag\n0.401617 0.379162 0.179472 Ag\n0.591570 0.629476 0.663830 Ag\n0.112839 0.880662 0.339580 Ag\n0.886244 0.114075 0.827875 Ag\n0.386244 0.885925 0.827875 Ag\n0.612839 0.119338 0.339580 Ag\n0.028600 0.837455 0.873674 S\n0.980156 0.161403 0.378595 S\n0.480156 0.838597 0.378595 S\n0.528600 0.162545 0.873674 S\n0.041611 0.326565 0.144913 S\n0.957219 0.677260 0.641214 S\n0.457219 0.322740 0.641214 S\n0.541611 0.673435 0.144913 S\n0.013905 0.416461 0.885028 S\n0.987379 0.576819 0.380316 S\n0.487379 0.423181 0.380316 S\n0.513905 0.583539 0.885028 S\n0.026441 0.904295 0.125422 S\n0.975061 0.078287 0.630602 S\n0.475061 0.921713 0.630602 S\n0.526441 0.095705 0.125422 S\n0.228173 0.869990 0.528795 S\n0.774660 0.133318 0.028039 S\n0.274660 0.866682 0.028039 S\n0.728173 0.130010 0.528795 S\n0.225131 0.376686 0.497155 S\n0.775474 0.624997 0.006025 S\n0.275474 0.375003 0.006025 S\n0.725131 0.623314 0.497155 S\n0.219702 0.125258 0.806409 S\n0.788245 0.881433 0.306971 S\n0.288245 0.118567 0.306971 S\n0.719702 0.874742 0.806409 S\n0.245087 0.622168 0.758273 S\n0.757926 0.376546 0.272194 S\n0.257926 0.623454 0.272194 S\n0.745087 0.377832 0.758273 S\n",
"nsites": 56,
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"elements": [
"Ta",
"Cr",
"Ag",
"S"
],
"chemical_system": "Ag-Cr-S-Ta",
"density": 5.147071062589193,
"density_atomic": 0.05362745791846635,
"volume": 1044.2411811714214,
"volume_molar": 11.229584607862432,
"formula_full": "Ta4 Cr12 Ag8 S32",
"formula_reduced": "TaCr3(AgS4)2",
"formula_anonymous": "AB2C3D8",
"energy": -356.7883851,
"energy_per_atom": -6.3712211625,
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"updated_at": "2021-11-28T01:36:44.624000Z",
"spacegroup": 7
},
{
"id": "mp-1204648",
"created_at": "2022-09-04T14:44:59.460175Z",
"structure_string": "Na6 Ge2 Mo6 O38\n1.0\n8.733857 0.000000 0.000000\n1.311067 9.373011 0.000000\n2.484532 2.881910 10.026558\nNa Ge Mo O\n6 2 6 38\ndirect\n0.325363 0.844816 0.965584 Na\n0.674637 0.155184 0.034416 Na\n0.400630 0.319391 0.180444 Na\n0.599370 0.680609 0.819556 Na\n0.016362 0.130612 0.580295 Na\n0.983638 0.869388 0.419705 Na\n0.316590 0.442684 0.501587 Ge\n0.683410 0.557316 0.498413 Ge\n0.713700 0.233873 0.383031 Mo\n0.286300 0.766127 0.616969 Mo\n0.572534 0.178238 0.706438 Mo\n0.427466 0.821762 0.293562 Mo\n0.339935 0.426100 0.834573 Mo\n0.660065 0.573900 0.165427 Mo\n0.891469 0.126463 0.408103 O\n0.108531 0.873537 0.591897 O\n0.788949 0.420855 0.266644 O\n0.211051 0.579145 0.733356 O\n0.657648 0.176918 0.259950 O\n0.342352 0.823082 0.740050 O\n0.573209 0.132773 0.541980 O\n0.426791 0.867227 0.458020 O\n0.453066 0.392237 0.365209 O\n0.546934 0.607763 0.634791 O\n0.761261 0.098562 0.734042 O\n0.238739 0.901438 0.265958 O\n0.441098 0.047323 0.811562 O\n0.558902 0.952677 0.188438 O\n0.542300 0.303893 0.830091 O\n0.457700 0.696107 0.169909 O\n0.380890 0.352058 0.655414 O\n0.619110 0.647942 0.344586 O\n0.204016 0.307060 0.944064 O\n0.795984 0.692940 0.055936 O\n0.382277 0.533070 0.930181 O\n0.617723 0.466930 0.069819 O\n0.298226 0.638879 0.468657 O\n0.701774 0.361121 0.531343 O\n0.133059 0.363300 0.520191 O\n0.866941 0.636700 0.479809 O\n0.973638 0.292647 0.784642 O\n0.026362 0.707353 0.215358 O\n0.285603 0.210031 0.421996 O\n0.714397 0.789969 0.578004 O\n0.937050 0.988993 0.988869 O\n0.062950 0.011007 0.011131 O\n0.126070 0.679038 0.122880 O\n0.873930 0.320962 0.877120 O\n0.376727 0.122637 0.084710 O\n0.623273 0.877363 0.915290 O\n0.172962 0.398281 0.315470 O\n0.827038 0.601719 0.684530 O\n",
"nsites": 52,
"nelements": 4,
"elements": [
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"Mo",
"O"
],
"chemical_system": "Ge-Mo-Na-O",
"density": 2.967519141794965,
"density_atomic": 0.06335286644499419,
"volume": 820.7994826113944,
"volume_molar": 9.50571157696344,
"formula_full": "Na6 Ge2 Mo6 O38",
"formula_reduced": "Na3GeMo3O19",
"formula_anonymous": "AB3C3D19",
"energy": -321.76334397,
"energy_per_atom": -6.187756614807692,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:36:43.268000Z",
"spacegroup": 2
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{
"id": "mp-1201509",
"created_at": "2022-09-04T14:44:59.467380Z",
"structure_string": "Rb12 B4 Se12 O48\n1.0\n-3.854047 7.849352 11.973902\n3.854047 -7.849352 11.973902\n3.854047 7.849352 -11.973902\nRb B Se O\n12 4 12 48\ndirect\n0.794705 0.308805 0.749398 Rb\n0.705295 0.454693 0.514100 Rb\n0.440594 0.191195 0.985900 Rb\n0.059406 0.045307 0.750602 Rb\n0.205295 0.691195 0.250602 Rb\n0.294705 0.545307 0.485900 Rb\n0.559406 0.808805 0.014100 Rb\n0.940594 0.954693 0.249398 Rb\n0.058849 0.750000 0.808849 Rb\n0.441151 0.250000 0.691151 Rb\n0.941151 0.250000 0.191151 Rb\n0.558849 0.750000 0.308849 Rb\n0.170022 0.420022 0.750000 B\n0.329978 0.079978 0.250000 B\n0.829978 0.579978 0.250000 B\n0.670022 0.920022 0.750000 B\n0.968445 0.480336 0.761879 Se\n0.531555 0.293433 0.511891 Se\n0.281542 0.019664 0.988109 Se\n0.218458 0.206567 0.738121 Se\n0.031555 0.519664 0.238121 Se\n0.468445 0.706567 0.488109 Se\n0.718458 0.980336 0.011891 Se\n0.781542 0.793433 0.261879 Se\n0.313398 0.750000 0.063398 Se\n0.186602 0.250000 0.436602 Se\n0.686602 0.250000 0.936602 Se\n0.813398 0.750000 0.563398 Se\n0.218378 0.412831 0.852646 O\n0.281622 0.134268 0.194453 O\n0.439815 0.087169 0.305547 O\n0.060185 0.365732 0.647354 O\n0.781622 0.587169 0.147354 O\n0.718378 0.865732 0.805547 O\n0.560185 0.912831 0.694453 O\n0.939815 0.634268 0.352646 O\n0.876697 0.307744 0.595095 O\n0.623303 0.218398 0.431047 O\n0.287352 0.192256 0.068953 O\n0.212648 0.281602 0.904905 O\n0.123303 0.692256 0.404905 O\n0.376697 0.781602 0.568953 O\n0.712648 0.807744 0.931047 O\n0.787352 0.718398 0.095095 O\n0.661231 0.129318 0.728692 O\n0.838769 0.567461 0.468087 O\n0.599374 0.370682 0.031913 O\n0.900626 0.932539 0.771308 O\n0.338769 0.870682 0.271308 O\n0.161231 0.432539 0.531913 O\n0.400626 0.629318 0.968087 O\n0.099374 0.067461 0.228692 O\n0.192493 0.616966 0.899011 O\n0.307507 0.206518 0.424474 O\n0.282045 0.883034 0.075526 O\n0.217955 0.293482 0.600989 O\n0.807507 0.383034 0.100989 O\n0.692493 0.793482 0.575526 O\n0.717955 0.116966 0.924474 O\n0.782045 0.706518 0.399011 O\n0.933290 0.617861 0.787936 O\n0.566710 0.354646 0.684571 O\n0.170075 0.882139 0.815429 O\n0.329925 0.145354 0.712064 O\n0.066710 0.382139 0.212064 O\n0.433290 0.645354 0.315429 O\n0.829925 0.117861 0.184571 O\n0.670075 0.854646 0.287936 O\n0.021730 0.588869 0.968653 O\n0.478270 0.446922 0.567139 O\n0.379783 0.911131 0.932861 O\n0.120217 0.053078 0.531347 O\n0.978270 0.411131 0.031347 O\n0.521730 0.553078 0.432861 O\n0.620217 0.088869 0.067139 O\n0.879783 0.946922 0.468653 O\n",
"nsites": 76,
"nelements": 4,
"elements": [
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"B",
"Se",
"O"
],
"chemical_system": "B-O-Rb-Se",
"density": 3.1909958114591697,
"density_atomic": 0.05245260838132774,
"volume": 1448.9269903888087,
"volume_molar": 11.481108272479702,
"formula_full": "Rb12 B4 Se12 O48",
"formula_reduced": "Rb3B(SeO4)3",
"formula_anonymous": "AB3C3D12",
"energy": -449.00664281,
"energy_per_atom": -5.907982142236842,
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"updated_at": "2021-11-28T01:36:53.734000Z",
"spacegroup": 73
},
{
"id": "mp-1238790",
"created_at": "2022-09-04T14:44:59.472768Z",
"structure_string": "Gd2 Mn4 O8\n1.0\n3.113111 5.736285 0.000000\n-3.113111 5.736285 0.000000\n0.000000 3.373276 5.282217\nGd Mn O\n2 4 8\ndirect\n0.125021 0.125021 0.111611 Gd\n0.874979 0.874979 0.888389 Gd\n0.500000 0.500000 0.000000 Mn\n0.500000 0.500000 0.500000 Mn\n0.500000 0.000000 0.500000 Mn\n0.000000 0.500000 0.500000 Mn\n0.730781 0.730781 0.299262 O\n0.749842 0.749842 0.720343 O\n0.731887 0.290586 0.763299 O\n0.290586 0.731887 0.763299 O\n0.269219 0.269219 0.700738 O\n0.250158 0.250158 0.279657 O\n0.268113 0.709414 0.236701 O\n0.709414 0.268113 0.236701 O\n",
"nsites": 14,
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"elements": [
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],
"chemical_system": "Gd-Mn-O",
"density": 5.829050065046723,
"density_atomic": 0.07420898214999552,
"volume": 188.6564078146549,
"volume_molar": 8.11511030811297,
"formula_full": "Gd2 Mn4 O8",
"formula_reduced": "GdMn2O4",
"formula_anonymous": "AB2C4",
"energy": -140.66909938,
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"updated_at": "2021-11-28T01:36:49.438000Z",
"spacegroup": 12
},
{
"id": "mp-1175841",
"created_at": "2022-09-04T14:44:59.472507Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n5.916385 0.000000 0.000000\n-1.649812 -6.235637 0.000000\n-1.884729 0.329589 -7.651733\nLi Mn Co O\n9 2 5 16\ndirect\n0.120501 0.626561 0.867756 Li\n0.749805 0.245157 0.742359 Li\n0.001821 0.501756 0.499222 Li\n0.627886 0.119172 0.386540 Li\n0.876993 0.376665 0.128314 Li\n0.500606 0.002801 0.998747 Li\n0.377736 0.876144 0.616417 Li\n0.248488 0.749172 0.257312 Li\n0.871595 0.877365 0.621848 Li\n0.004659 0.001097 0.997918 Mn\n0.626314 0.623061 0.869344 Mn\n0.243736 0.248536 0.747263 Co\n0.498354 0.502262 0.500032 Co\n0.123074 0.125726 0.379565 Co\n0.749862 0.751487 0.257506 Co\n0.378556 0.372513 0.126346 Co\n0.932783 0.697292 0.045073 O\n0.546910 0.323594 0.924883 O\n0.777877 0.564613 0.694296 O\n0.425374 0.199328 0.552862 O\n0.677603 0.446946 0.299539 O\n0.304647 0.072492 0.176787 O\n0.172476 0.959380 0.826628 O\n0.051721 0.824351 0.421462 O\n0.321483 0.558456 0.701799 O\n0.958172 0.194110 0.573189 O\n0.202403 0.423357 0.320261 O\n0.836665 0.047575 0.186175 O\n0.070311 0.301551 0.955267 O\n0.695007 0.926671 0.830737 O\n0.559443 0.791351 0.433921 O\n0.467143 0.669452 0.060629 O\n",
"nsites": 32,
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"elements": [
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"Mn",
"Co",
"O"
],
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"density": 4.25295918417781,
"density_atomic": 0.11335819403908716,
"volume": 282.29101805349904,
"volume_molar": 5.3124882687558515,
"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
"formula_anonymous": "A2B5C9D16",
"energy": -208.89795319,
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"updated_at": "2021-11-28T01:36:43.901000Z",
"spacegroup": 1
},
{
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