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{
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"results": [
{
"id": "mp-1196931",
"created_at": "2022-09-04T14:39:13.377455Z",
"structure_string": "Rb8 Bi4 P4 W4 O32\n1.0\n-3.591726 6.341181 10.424149\n3.591726 -6.341181 10.424149\n3.591726 6.341181 -10.424149\nRb Bi P W O\n8 4 4 4 32\ndirect\n0.239342 0.623738 0.547964 Rb\n0.260658 0.808622 0.384396 Rb\n0.924226 0.876262 0.115604 Rb\n0.575774 0.691378 0.952036 Rb\n0.760658 0.376262 0.452036 Rb\n0.739342 0.191378 0.615604 Rb\n0.075774 0.123738 0.884396 Rb\n0.424226 0.308622 0.047964 Rb\n0.165918 0.750000 0.915918 Bi\n0.334082 0.250000 0.584082 Bi\n0.834082 0.250000 0.084082 Bi\n0.665918 0.750000 0.415918 Bi\n0.926737 0.750000 0.676737 P\n0.573263 0.250000 0.823263 P\n0.073263 0.250000 0.323263 P\n0.426737 0.750000 0.176737 P\n0.087190 0.337190 0.750000 W\n0.412810 0.162810 0.250000 W\n0.912810 0.662810 0.250000 W\n0.587190 0.837190 0.750000 W\n0.942112 0.715820 0.775421 O\n0.557888 0.333309 0.773708 O\n0.059601 0.784180 0.726292 O\n0.440399 0.166691 0.724579 O\n0.057888 0.284180 0.224579 O\n0.442112 0.666691 0.226292 O\n0.940399 0.215820 0.273708 O\n0.559601 0.833309 0.275421 O\n0.100763 0.588751 0.916955 O\n0.399237 0.316192 0.487988 O\n0.328204 0.911249 0.012012 O\n0.171796 0.183808 0.583045 O\n0.899237 0.411249 0.083045 O\n0.600763 0.683808 0.512012 O\n0.671796 0.088751 0.987988 O\n0.828204 0.816192 0.416955 O\n0.359981 0.591604 0.932002 O\n0.140019 0.072022 0.231624 O\n0.340398 0.908396 0.268376 O\n0.159602 0.427978 0.567998 O\n0.640019 0.408396 0.067998 O\n0.859981 0.927978 0.768376 O\n0.659602 0.091604 0.731624 O\n0.840398 0.572022 0.432002 O\n0.926628 0.222903 0.574206 O\n0.573372 0.147577 0.296274 O\n0.351303 0.277097 0.203726 O\n0.148697 0.352423 0.925794 O\n0.073372 0.777097 0.425794 O\n0.426628 0.852423 0.703726 O\n0.648697 0.722903 0.796274 O\n0.851303 0.647577 0.074206 O\n",
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"elements": [
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"Bi",
"P",
"W",
"O"
],
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"density": 5.054849082392915,
"density_atomic": 0.05475570735416324,
"volume": 949.6726919015189,
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"formula_full": "Rb8 Bi4 P4 W4 O32",
"formula_reduced": "Rb2BiPWO8",
"formula_anonymous": "ABCD2E8",
"energy": -377.59943281,
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"band_gap": 4.0107,
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"total_magnetization": 7.39e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:37.958000Z",
"spacegroup": 73
},
{
"id": "mp-1992",
"created_at": "2022-09-04T14:39:08.958739Z",
"structure_string": "Pu10 Ru6\n1.0\n-5.411437 5.411437 2.834548\n5.411437 -5.411437 2.834548\n5.411437 5.411437 -2.834548\nPu Ru\n10 6\ndirect\n0.718086 0.587956 0.306041 Pu\n0.281914 0.412044 0.693959 Pu\n0.587956 0.281914 0.869870 Pu\n0.412044 0.718086 0.130130 Pu\n0.087956 0.218086 0.306041 Pu\n0.781914 0.087956 0.869870 Pu\n0.218086 0.912044 0.130130 Pu\n0.912044 0.781914 0.693959 Pu\n0.750000 0.250000 0.500000 Pu\n0.250000 0.750000 0.500000 Pu\n0.147222 0.647222 0.794443 Ru\n0.352779 0.147222 0.500000 Ru\n0.647222 0.852779 0.500000 Ru\n0.852779 0.352779 0.205557 Ru\n0.750000 0.750000 0.000000 Ru\n0.250000 0.250000 0.000000 Ru\n",
"nsites": 16,
"nelements": 2,
"elements": [
"Pu",
"Ru"
],
"chemical_system": "Pu-Ru",
"density": 15.235961088337492,
"density_atomic": 0.04818933821052072,
"volume": 332.0236507524163,
"volume_molar": 12.496832253000818,
"formula_full": "Pu10 Ru6",
"formula_reduced": "Pu5Ru3",
"formula_anonymous": "A3B5",
"energy": -198.24715026,
"energy_per_atom": -12.39044689125,
"energy_above_hull": null,
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"band_gap": 0.0,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:34:26.975000Z",
"spacegroup": 140
},
{
"id": "mp-24172",
"created_at": "2022-09-04T14:39:13.534105Z",
"structure_string": "H8 S4 O16\n1.0\n4.651632 0.000000 0.000000\n0.000000 8.067354 0.000000\n0.000000 2.864733 8.749416\nH S O\n8 4 16\ndirect\n0.291553 0.433192 0.399781 H\n0.791553 0.566808 0.100219 H\n0.708447 0.566808 0.600219 H\n0.208447 0.433192 0.899781 H\n0.846937 0.853277 0.686323 H\n0.346937 0.146723 0.813677 H\n0.153063 0.146723 0.313677 H\n0.653063 0.853277 0.186323 H\n0.564999 0.269872 0.313343 S\n0.064999 0.730128 0.186657 S\n0.435001 0.730128 0.686657 S\n0.935001 0.269872 0.813343 S\n0.363175 0.120516 0.302448 O\n0.564355 0.665210 0.557921 O\n0.935645 0.665210 0.057921 O\n0.064355 0.334790 0.942079 O\n0.939776 0.410988 0.669514 O\n0.439776 0.589012 0.830486 O\n0.060224 0.589012 0.330486 O\n0.560224 0.410988 0.169514 O\n0.663785 0.189046 0.868114 O\n0.163785 0.810954 0.631886 O\n0.336215 0.810954 0.131886 O\n0.836215 0.189046 0.368114 O\n0.636825 0.879484 0.697552 O\n0.136825 0.120516 0.802448 O\n0.435645 0.334790 0.442079 O\n0.863175 0.879484 0.197552 O\n",
"nsites": 28,
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"elements": [
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],
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"density": 1.98411703328712,
"density_atomic": 0.08527907899906774,
"volume": 328.3337522946993,
"volume_molar": 7.061685973491615,
"formula_full": "H8 S4 O16",
"formula_reduced": "H2SO4",
"formula_anonymous": "AB2C4",
"energy": -165.7353388,
"energy_per_atom": -5.919119242857143,
"energy_above_hull": null,
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"energy_uncorrected": -154.7433388,
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"updated_at": "2021-11-28T01:34:42.082000Z",
"spacegroup": 14
},
{
"id": "mp-1104311",
"created_at": "2022-09-04T14:39:13.381576Z",
"structure_string": "Sm6 Pd8\n1.0\n4.374637 -6.792997 0.000000\n4.374637 6.792997 0.000000\n-6.173623 0.000000 5.212356\nSm Pd\n6 8\ndirect\n0.973234 0.595705 0.721663 Sm\n0.721663 0.973234 0.595705 Sm\n0.595705 0.721663 0.973234 Sm\n0.026766 0.404295 0.278337 Sm\n0.278337 0.026766 0.404295 Sm\n0.404295 0.278337 0.026766 Sm\n0.000000 0.000000 0.000000 Pd\n0.500000 0.500000 0.500000 Pd\n0.940172 0.776202 0.447376 Pd\n0.447376 0.940172 0.776202 Pd\n0.776202 0.447376 0.940172 Pd\n0.059828 0.223798 0.552624 Pd\n0.552624 0.059828 0.223798 Pd\n0.223798 0.552624 0.059828 Pd\n",
"nsites": 14,
"nelements": 2,
"elements": [
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],
"chemical_system": "Pd-Sm",
"density": 9.399230732154578,
"density_atomic": 0.0451918921563707,
"volume": 309.7900825120999,
"volume_molar": 13.325710592427713,
"formula_full": "Sm6 Pd8",
"formula_reduced": "Sm3Pd4",
"formula_anonymous": "A3B4",
"energy": -81.82164483,
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"updated_at": "2021-11-28T01:34:38.976000Z",
"spacegroup": 148
},
{
"id": "mp-1183000",
"created_at": "2022-09-04T14:39:08.777775Z",
"structure_string": "Ag1 C8 S4 N4 Cl1\n1.0\n-6.806679 6.806679 2.779571\n6.806679 -6.806679 2.779571\n6.806679 6.806679 -2.779571\nAg C S N Cl\n1 8 4 4 1\ndirect\n0.000000 0.000000 0.000000 Ag\n0.856045 0.526135 0.810143 C\n0.715991 0.045901 0.189857 C\n0.954099 0.143955 0.670090 C\n0.473865 0.284009 0.329910 C\n0.840375 0.506302 0.938787 C\n0.567516 0.901588 0.061213 C\n0.098412 0.159625 0.665928 C\n0.493698 0.432484 0.334072 C\n0.826864 0.504086 0.091796 S\n0.412291 0.735067 0.908204 S\n0.264933 0.173136 0.677224 S\n0.495914 0.587709 0.322776 S\n0.878551 0.564949 0.696872 N\n0.868077 0.181679 0.303128 N\n0.818321 0.121449 0.686399 N\n0.435051 0.131923 0.313601 N\n0.750000 0.250000 0.500000 Cl\n",
"nsites": 18,
"nelements": 5,
"elements": [
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"C",
"S",
"N",
"Cl"
],
"chemical_system": "Ag-C-Cl-N-S",
"density": 1.3658175794819418,
"density_atomic": 0.03494332294407402,
"volume": 515.1198707921563,
"volume_molar": 17.234024278796547,
"formula_full": "Ag1 C8 S4 N4 Cl1",
"formula_reduced": "AgC8S4N4Cl",
"formula_anonymous": "ABC4D4E8",
"energy": -114.55933147,
"energy_per_atom": -6.364407303888889,
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"band_gap": 0.0003999999999999,
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"updated_at": "2021-11-28T01:34:39.955000Z",
"spacegroup": 82
},
{
"id": "mp-29157",
"created_at": "2022-09-04T14:39:06.504664Z",
"structure_string": "Si6 P4 Pt2\n1.0\n4.889133 0.000000 0.000000\n-1.702559 5.255020 0.000000\n-0.501187 -0.370800 8.125632\nSi P Pt\n6 4 2\ndirect\n0.666957 0.607750 0.073527 Si\n0.177958 0.754998 0.804105 Si\n0.666578 0.962441 0.754824 Si\n0.561063 0.331290 0.669915 Si\n0.353303 0.024546 0.233275 Si\n0.056650 0.452610 0.396385 Si\n0.192389 0.118234 0.479556 P\n0.295026 0.397084 0.885567 P\n0.495010 0.691977 0.318096 P\n0.795153 0.269834 0.163523 P\n0.852280 0.716216 0.558080 Pt\n0.999834 0.998729 0.000816 Pt\n",
"nsites": 12,
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"elements": [
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"P",
"Pt"
],
"chemical_system": "P-Pt-Si",
"density": 5.429211588304949,
"density_atomic": 0.057480147170756446,
"volume": 208.7677326982404,
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"formula_full": "Si6 P4 Pt2",
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"formula_anonymous": "AB2C3",
"energy": -70.81021113999999,
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"spacegroup": 1
},
{
"id": "mp-1204740",
"created_at": "2022-09-04T14:39:13.686447Z",
"structure_string": "Te2 As2 Xe2 O4 F22\n1.0\n5.427636 0.000000 0.000000\n-0.750296 -7.400298 0.000000\n-1.457367 0.021688 -14.137193\nTe As Xe O F\n2 2 2 4 22\ndirect\n0.731088 0.733720 0.632162 Te\n0.268912 0.266280 0.367838 Te\n0.606927 0.764081 0.126056 As\n0.393073 0.235919 0.873944 As\n0.865981 0.736785 0.880108 Xe\n0.134019 0.263215 0.119892 Xe\n0.932962 0.657591 0.746042 O\n0.067038 0.342409 0.253958 O\n0.811827 0.524594 0.556683 O\n0.188173 0.475406 0.443317 O\n0.917196 0.390692 0.617455 F\n0.082804 0.609308 0.382545 F\n0.635232 0.935101 0.692004 F\n0.364768 0.064899 0.307996 F\n0.561140 0.795502 0.516975 F\n0.438860 0.204498 0.483025 F\n0.436955 0.602515 0.665663 F\n0.563045 0.397485 0.334337 F\n0.014316 0.875903 0.596691 F\n0.985684 0.124097 0.403309 F\n0.401410 0.677837 0.028625 F\n0.598590 0.322163 0.971375 F\n0.389136 0.707991 0.205774 F\n0.610864 0.292009 0.794226 F\n0.840816 0.859930 0.210154 F\n0.159184 0.140070 0.789846 F\n0.729896 0.553573 0.137654 F\n0.270104 0.446427 0.862346 F\n0.509822 0.980905 0.103387 F\n0.490178 0.019095 0.896613 F\n0.847738 0.824269 0.035488 F\n0.152262 0.175731 0.964512 F\n",
"nsites": 32,
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"elements": [
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],
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"density": 3.361782374886001,
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"volume": 567.8362447247596,
"volume_molar": 10.686218107382217,
"formula_full": "Te2 As2 Xe2 O4 F22",
"formula_reduced": "TeAsXeO2F11",
"formula_anonymous": "ABCD2E11",
"energy": -135.17229598,
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"spacegroup": 2
},
{
"id": "mp-1199199",
"created_at": "2022-09-04T14:39:08.793770Z",
"structure_string": "Rb12 Fe4 Mo16 O60\n1.0\n14.047119 0.000000 0.000000\n0.000000 10.018508 0.000000\n0.000000 0.633567 11.856454\nRb Fe Mo O\n12 4 16 60\ndirect\n0.051943 0.181602 0.739584 Rb\n0.551943 0.318398 0.260416 Rb\n0.948057 0.818398 0.260416 Rb\n0.448057 0.681602 0.739584 Rb\n0.814993 0.106296 0.500900 Rb\n0.314993 0.393704 0.499100 Rb\n0.185007 0.893704 0.499100 Rb\n0.685007 0.606296 0.500900 Rb\n0.685903 0.618491 0.007905 Rb\n0.185903 0.881509 0.992095 Rb\n0.314097 0.381509 0.992095 Rb\n0.814097 0.118491 0.007905 Rb\n0.500000 0.000000 0.500000 Fe\n0.000000 0.500000 0.500000 Fe\n0.500000 0.000000 0.000000 Fe\n0.000000 0.500000 0.000000 Fe\n0.559503 0.277330 0.601161 Mo\n0.059503 0.222670 0.398839 Mo\n0.440497 0.722670 0.398839 Mo\n0.940497 0.777330 0.601161 Mo\n0.568976 0.301434 0.901971 Mo\n0.068976 0.198566 0.098029 Mo\n0.431024 0.698566 0.098029 Mo\n0.931024 0.801434 0.901971 Mo\n0.633820 0.942634 0.264178 Mo\n0.133820 0.557366 0.735822 Mo\n0.366180 0.057366 0.735822 Mo\n0.866180 0.442634 0.264178 Mo\n0.647591 0.991262 0.768059 Mo\n0.147591 0.508738 0.231941 Mo\n0.352409 0.008738 0.231941 Mo\n0.852409 0.491262 0.768059 Mo\n0.513352 0.438309 0.612106 O\n0.013352 0.061691 0.387894 O\n0.486648 0.561691 0.387894 O\n0.986648 0.938309 0.612106 O\n0.666176 0.307050 0.526719 O\n0.166176 0.192950 0.473281 O\n0.333824 0.692950 0.473281 O\n0.833824 0.807050 0.526719 O\n0.482730 0.201789 0.493388 O\n0.982730 0.298211 0.506612 O\n0.517270 0.798211 0.506612 O\n0.017270 0.701789 0.493388 O\n0.610341 0.247410 0.759231 O\n0.110341 0.252590 0.240769 O\n0.389659 0.752590 0.240769 O\n0.889659 0.747410 0.759231 O\n0.576898 0.050305 0.636118 O\n0.076898 0.449695 0.363882 O\n0.423102 0.949695 0.363882 O\n0.923102 0.550305 0.636118 O\n0.407168 0.225420 0.717218 O\n0.907168 0.274580 0.282782 O\n0.592832 0.774580 0.282782 O\n0.092832 0.725420 0.717218 O\n0.517781 0.459679 0.880937 O\n0.017781 0.040321 0.119063 O\n0.482219 0.540321 0.119063 O\n0.982219 0.959679 0.880937 O\n0.666123 0.323206 0.992683 O\n0.166123 0.176794 0.007317 O\n0.333877 0.676794 0.007317 O\n0.833877 0.823206 0.992683 O\n0.477720 0.199843 0.976341 O\n0.977720 0.300157 0.023659 O\n0.522280 0.800157 0.023659 O\n0.022280 0.699844 0.976341 O\n0.755754 0.945106 0.229361 O\n0.255754 0.554894 0.770639 O\n0.244246 0.054894 0.770639 O\n0.744246 0.445106 0.229361 O\n0.564752 0.031648 0.152601 O\n0.064752 0.468352 0.847399 O\n0.435248 0.968352 0.847399 O\n0.935248 0.531648 0.152601 O\n0.618490 0.025250 0.396837 O\n0.118490 0.474750 0.603163 O\n0.381510 0.974750 0.603163 O\n0.881510 0.525250 0.396837 O\n0.636035 0.817979 0.770751 O\n0.136035 0.682021 0.229249 O\n0.363965 0.182021 0.229249 O\n0.863965 0.317979 0.770751 O\n0.768024 0.024793 0.744387 O\n0.268024 0.475207 0.255613 O\n0.231976 0.975207 0.255613 O\n0.731976 0.524793 0.744387 O\n0.621670 0.036924 0.915366 O\n0.121670 0.463076 0.084634 O\n0.378330 0.963076 0.084634 O\n0.878330 0.536924 0.915366 O\n",
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"elements": [
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],
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}