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{
"id": "mp-774444",
"created_at": "2022-09-04T14:40:19.239547Z",
"structure_string": "Li8 Mn12 Si16 O48\n1.0\n7.672628 0.000000 0.000000\n0.000000 10.388620 0.000000\n0.000000 0.000000 14.092742\nLi Mn Si O\n8 12 16 48\ndirect\n0.032276 0.750000 0.140377 Li\n0.236383 0.750000 0.495150 Li\n0.263617 0.250000 0.995150 Li\n0.467724 0.250000 0.640377 Li\n0.532276 0.750000 0.359623 Li\n0.736383 0.750000 0.004850 Li\n0.763617 0.250000 0.504850 Li\n0.967724 0.250000 0.859623 Li\n0.000000 0.000000 0.000000 Mn\n0.000000 0.500000 0.000000 Mn\n0.229774 0.750000 0.715317 Mn\n0.292106 0.750000 0.939455 Mn\n0.207894 0.250000 0.439455 Mn\n0.270226 0.250000 0.215317 Mn\n0.500000 0.000000 0.500000 Mn\n0.500000 0.500000 0.500000 Mn\n0.729774 0.750000 0.784683 Mn\n0.707894 0.250000 0.060545 Mn\n0.792106 0.750000 0.560545 Mn\n0.770226 0.250000 0.284683 Mn\n0.180220 0.037302 0.622924 Si\n0.180220 0.462698 0.622924 Si\n0.220449 0.538701 0.333539 Si\n0.220449 0.961299 0.333539 Si\n0.279551 0.038701 0.833539 Si\n0.279551 0.461299 0.833539 Si\n0.319780 0.537302 0.122924 Si\n0.319780 0.962698 0.122924 Si\n0.680220 0.037302 0.877076 Si\n0.680220 0.462698 0.877076 Si\n0.720449 0.538701 0.166461 Si\n0.720449 0.961299 0.166461 Si\n0.779551 0.038701 0.666461 Si\n0.779551 0.461299 0.666461 Si\n0.819780 0.537302 0.377076 Si\n0.819780 0.962698 0.377076 Si\n0.027199 0.578493 0.376519 O\n0.027199 0.921507 0.376519 O\n0.136854 0.390068 0.900484 O\n0.136854 0.109932 0.900484 O\n0.211165 0.883737 0.608125 O\n0.211165 0.616263 0.608125 O\n0.220135 0.614094 0.038036 O\n0.220135 0.885906 0.038036 O\n0.242260 0.118292 0.328209 O\n0.242260 0.381708 0.328209 O\n0.229873 0.592420 0.222700 O\n0.229873 0.907580 0.222700 O\n0.270127 0.407580 0.722700 O\n0.270127 0.092420 0.722700 O\n0.257740 0.618292 0.828209 O\n0.257740 0.881708 0.828209 O\n0.279865 0.114094 0.538036 O\n0.279865 0.385906 0.538036 O\n0.288835 0.116263 0.108125 O\n0.288835 0.383737 0.108125 O\n0.363146 0.609932 0.400484 O\n0.363146 0.890068 0.400484 O\n0.472801 0.078493 0.876519 O\n0.472801 0.421507 0.876519 O\n0.527199 0.921507 0.123481 O\n0.527199 0.578493 0.123481 O\n0.636854 0.109932 0.599516 O\n0.636854 0.390068 0.599516 O\n0.711165 0.616263 0.891875 O\n0.711165 0.883737 0.891875 O\n0.720135 0.614094 0.461964 O\n0.720135 0.885906 0.461964 O\n0.742260 0.118292 0.171791 O\n0.742260 0.381708 0.171791 O\n0.729873 0.592420 0.277300 O\n0.729873 0.907580 0.277300 O\n0.770127 0.092420 0.777300 O\n0.770127 0.407580 0.777300 O\n0.757740 0.618292 0.671791 O\n0.757740 0.881708 0.671791 O\n0.779865 0.114094 0.961964 O\n0.779865 0.385906 0.961964 O\n0.788835 0.116263 0.391875 O\n0.788835 0.383737 0.391875 O\n0.863146 0.609932 0.099516 O\n0.863146 0.890068 0.099516 O\n0.972801 0.078493 0.623481 O\n0.972801 0.421507 0.623481 O\n",
"nsites": 84,
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"elements": [
"Li",
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"O"
],
"chemical_system": "Li-Mn-O-Si",
"density": 2.856186287956713,
"density_atomic": 0.07477936651093106,
"volume": 1123.3045145912154,
"volume_molar": 8.053211789537825,
"formula_full": "Li8 Mn12 Si16 O48",
"formula_reduced": "Li2Mn3(SiO3)4",
"formula_anonymous": "A2B3C4D12",
"energy": -680.0941175099999,
"energy_per_atom": -8.096358541785714,
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"band_gap": 0.9432,
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"total_magnetization": 60.0000481,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:53.221000Z",
"spacegroup": 62
},
{
"id": "mp-1102776",
"created_at": "2022-09-04T14:40:19.238806Z",
"structure_string": "Yb8 Pt4\n1.0\n4.407397 0.000000 0.000000\n0.000000 7.568008 0.000000\n0.000000 0.000000 8.915341\nYb Pt\n8 4\ndirect\n0.250000 0.855961 0.930034 Yb\n0.250000 0.355961 0.569966 Yb\n0.750000 0.144039 0.069966 Yb\n0.750000 0.644039 0.430034 Yb\n0.250000 0.975211 0.333939 Yb\n0.250000 0.475211 0.166061 Yb\n0.750000 0.024789 0.666061 Yb\n0.750000 0.524789 0.833939 Yb\n0.250000 0.244099 0.881274 Pt\n0.250000 0.744099 0.618726 Pt\n0.750000 0.755901 0.118726 Pt\n0.750000 0.255901 0.381274 Pt\n",
"nsites": 12,
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"elements": [
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"Pt"
],
"chemical_system": "Pt-Yb",
"density": 12.087494062988055,
"density_atomic": 0.04035334429570367,
"volume": 297.37312258596654,
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"formula_full": "Yb8 Pt4",
"formula_reduced": "Yb2Pt",
"formula_anonymous": "AB2",
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"updated_at": "2021-11-28T01:34:57.688000Z",
"spacegroup": 62
},
{
"id": "mp-765617",
"created_at": "2022-09-04T14:40:19.233983Z",
"structure_string": "Li4 Fe2 Cu3 Te3 O16\n1.0\n6.278072 0.112309 0.115999\n-3.042872 5.302105 0.032399\n0.187187 0.168387 9.696762\nLi Fe Cu Te O\n4 2 3 3 16\ndirect\n0.347458 0.683887 0.904196 Li\n0.005534 0.993494 0.010186 Li\n0.050934 0.024142 0.480108 Li\n0.691313 0.347120 0.382131 Li\n0.298774 0.632257 0.473868 Fe\n0.620416 0.316371 0.006883 Fe\n0.162169 0.828783 0.211975 Cu\n0.161692 0.334205 0.209499 Cu\n0.338877 0.182760 0.711565 Cu\n0.647425 0.825319 0.218115 Te\n0.839838 0.663963 0.716526 Te\n0.823692 0.161841 0.719047 Te\n0.147646 0.822392 0.602661 O\n0.050840 0.521549 0.337947 O\n0.341858 0.675439 0.115391 O\n0.975619 0.986972 0.295376 O\n0.978602 0.961764 0.825364 O\n0.194508 0.331983 0.587316 O\n0.516104 0.967338 0.355709 O\n0.516434 0.541394 0.347783 O\n0.310247 0.159340 0.096636 O\n0.704783 0.830476 0.601509 O\n0.536213 0.499719 0.831995 O\n0.511974 0.046898 0.837130 O\n0.706943 0.376179 0.596021 O\n0.777442 0.657142 0.094865 O\n0.963656 0.504391 0.846472 O\n0.779009 0.123182 0.091565 O\n",
"nsites": 28,
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"elements": [
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"Fe",
"Cu",
"Te",
"O"
],
"chemical_system": "Cu-Fe-Li-O-Te",
"density": 4.936965944731428,
"density_atomic": 0.0859207379543335,
"volume": 325.88174481091954,
"volume_molar": 7.00894906559199,
"formula_full": "Li4 Fe2 Cu3 Te3 O16",
"formula_reduced": "Li4Fe2Cu3Te3O16",
"formula_anonymous": "A2B3C3D4E16",
"energy": -167.89760575,
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"updated_at": "2021-11-28T01:34:55.103000Z",
"spacegroup": 1
},
{
"id": "mp-1190675",
"created_at": "2022-09-04T14:40:19.233533Z",
"structure_string": "Ba8 Si8 C8\n1.0\n6.177444 0.000000 0.000000\n0.000000 8.309968 0.000000\n0.000000 0.000000 11.087848\nBa Si C\n8 8 8\ndirect\n0.250000 0.020219 0.299604 Ba\n0.250000 0.520219 0.200396 Ba\n0.750000 0.979781 0.700396 Ba\n0.750000 0.479781 0.799604 Ba\n0.250000 0.840300 0.889593 Ba\n0.250000 0.340300 0.610407 Ba\n0.750000 0.159700 0.110407 Ba\n0.750000 0.659700 0.389593 Ba\n0.250000 0.421266 0.901792 Si\n0.250000 0.921266 0.598208 Si\n0.750000 0.578734 0.098208 Si\n0.750000 0.078734 0.401792 Si\n0.250000 0.187971 0.014320 Si\n0.250000 0.687971 0.485680 Si\n0.750000 0.812029 0.985680 Si\n0.750000 0.312029 0.514320 Si\n0.128361 0.208439 0.847948 C\n0.371639 0.708439 0.652052 C\n0.628361 0.791561 0.152052 C\n0.871639 0.291561 0.347948 C\n0.871639 0.791561 0.152052 C\n0.628361 0.291561 0.347948 C\n0.371639 0.208439 0.847948 C\n0.128361 0.708439 0.652052 C\n",
"nsites": 24,
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"elements": [
"Ba",
"Si",
"C"
],
"chemical_system": "Ba-C-Si",
"density": 4.140893491995463,
"density_atomic": 0.04216535969858901,
"volume": 569.1876026093314,
"volume_molar": 14.282199424001403,
"formula_full": "Ba8 Si8 C8",
"formula_reduced": "BaSiC",
"formula_anonymous": "ABC",
"energy": -127.49598069,
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"spacegroup": 62
},
{
"id": "mp-1176194",
"created_at": "2022-09-04T14:40:19.227740Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n3.015207 0.000000 0.000000\n-0.139272 5.060153 0.000000\n-1.117162 -0.837091 19.072864\nLi Mn Co O\n9 2 5 16\ndirect\n0.004263 0.622414 0.874157 Li\n0.507230 0.746056 0.749344 Li\n0.000095 0.874271 0.624630 Li\n0.491724 0.003139 0.499757 Li\n0.998107 0.125952 0.375928 Li\n0.501374 0.252791 0.250658 Li\n0.998934 0.376264 0.125219 Li\n0.499823 0.499753 0.000388 Li\n0.498402 0.375544 0.624059 Li\n0.989990 0.998129 0.000888 Mn\n0.502388 0.128606 0.872476 Mn\n0.010353 0.253188 0.742547 Co\n0.991734 0.498018 0.504189 Co\n0.500595 0.620685 0.375470 Co\n0.007489 0.752115 0.252194 Co\n0.504034 0.873133 0.128461 Co\n0.528342 0.828584 0.935179 O\n0.026145 0.968559 0.808739 O\n0.529298 0.073017 0.690828 O\n0.000596 0.217963 0.553741 O\n0.523803 0.336292 0.437160 O\n0.025994 0.461386 0.313512 O\n0.540454 0.583005 0.189802 O\n0.978156 0.708023 0.064960 O\n0.475807 0.421106 0.810693 O\n0.997665 0.532896 0.693342 O\n0.465757 0.677471 0.556613 O\n0.971741 0.777097 0.437550 O\n0.475504 0.912994 0.314001 O\n0.023759 0.037507 0.189654 O\n0.459630 0.166914 0.065762 O\n0.970820 0.297133 0.938095 O\n",
"nsites": 32,
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],
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"density": 4.125642398364998,
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"volume": 291.0024820176664,
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"formula_full": "Li9 Mn2 Co5 O16",
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"formula_anonymous": "A2B5C9D16",
"energy": -207.54612342,
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"spacegroup": 1
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{
"id": "mp-13583",
"created_at": "2022-09-04T14:40:19.223756Z",
"structure_string": "Sc4 Si4 Ru2\n1.0\n2.048041 5.053717 0.000000\n-2.048041 5.053717 0.000000\n0.000000 4.462367 8.388852\nSc Si Ru\n4 4 2\ndirect\n0.181718 0.181718 0.892419 Sc\n0.995270 0.995270 0.676865 Sc\n0.818282 0.818282 0.107581 Sc\n0.004730 0.004730 0.323135 Sc\n0.511820 0.511820 0.121868 Si\n0.639094 0.639094 0.435372 Si\n0.488180 0.488180 0.878132 Si\n0.360906 0.360906 0.564628 Si\n0.269622 0.269622 0.370402 Ru\n0.730378 0.730378 0.629598 Ru\n",
"nsites": 10,
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"elements": [
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"Si",
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],
"chemical_system": "Ru-Sc-Si",
"density": 4.726749392876627,
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"volume": 173.65292109245783,
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"formula_full": "Sc4 Si4 Ru2",
"formula_reduced": "Sc2Si2Ru",
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"energy": -74.18300375,
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{
"id": "mp-1177220",
"created_at": "2022-09-04T14:40:19.221158Z",
"structure_string": "Li4 V3 Cu3 W2 O16\n1.0\n-5.915830 0.000000 0.000000\n2.945923 5.184105 0.000000\n-0.009526 -0.446404 -9.937575\nLi V Cu W O\n4 3 3 2 16\ndirect\n0.666297 0.333508 0.089059 Li\n0.995881 0.989572 0.010820 Li\n0.997236 0.994725 0.521215 Li\n0.342116 0.687434 0.590130 Li\n0.825984 0.651083 0.772505 V\n0.658083 0.821260 0.284036 V\n0.163454 0.815680 0.280128 V\n0.819955 0.163201 0.792655 Cu\n0.342390 0.162372 0.792999 Cu\n0.169427 0.338466 0.291976 Cu\n0.664853 0.330424 0.511126 W\n0.330014 0.656107 0.010311 W\n0.819412 0.155401 0.415146 O\n0.531176 0.061513 0.641633 O\n0.680659 0.362953 0.880974 O\n0.995153 0.990005 0.713935 O\n0.010346 0.994061 0.201741 O\n0.338336 0.158413 0.415790 O\n0.974761 0.522297 0.636582 O\n0.548254 0.524151 0.635400 O\n0.161951 0.326541 0.928715 O\n0.830925 0.648793 0.397724 O\n0.498307 0.536405 0.149029 O\n0.034887 0.533243 0.151024 O\n0.330375 0.685578 0.388447 O\n0.643505 0.800348 0.915216 O\n0.471281 0.959121 0.157487 O\n0.155281 0.797344 0.916359 O\n",
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"formula_full": "Li4 V3 Cu3 W2 O16",
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{
"id": "mp-1192947",
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"structure_string": "Sc6 Al16 Ru7\n1.0\n0.000000 6.187036 6.187036\n6.187036 0.000000 6.187036\n6.187036 6.187036 0.000000\nSc Al Ru\n6 16 7\ndirect\n0.710052 0.710052 0.289948 Sc\n0.289948 0.710052 0.289948 Sc\n0.710052 0.289948 0.289948 Sc\n0.289948 0.289948 0.710052 Sc\n0.710052 0.289948 0.710052 Sc\n0.289948 0.710052 0.710052 Sc\n0.879542 0.879542 0.361374 Al\n0.879542 0.361374 0.879542 Al\n0.361374 0.879542 0.879542 Al\n0.879542 0.879542 0.879542 Al\n0.120458 0.120458 0.638626 Al\n0.120458 0.638626 0.120458 Al\n0.638626 0.120458 0.120458 Al\n0.120458 0.120458 0.120458 Al\n0.663730 0.663730 0.008810 Al\n0.663730 0.008810 0.663730 Al\n0.008810 0.663730 0.663730 Al\n0.663730 0.663730 0.663730 Al\n0.336270 0.336270 0.991190 Al\n0.336270 0.991190 0.336270 Al\n0.991190 0.336270 0.336270 Al\n0.336270 0.336270 0.336270 Al\n0.000000 0.000000 0.000000 Ru\n0.000000 0.000000 0.500000 Ru\n0.500000 0.000000 0.500000 Ru\n0.000000 0.500000 0.500000 Ru\n0.500000 0.500000 0.000000 Ru\n0.000000 0.500000 0.000000 Ru\n0.500000 0.000000 0.000000 Ru\n",
"nsites": 29,
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"elements": [
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"volume": 473.6722307114142,
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"formula_full": "Sc6 Al16 Ru7",
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},
{
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