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{
"id": "mp-1179436",
"created_at": "2022-09-04T14:47:32.376729Z",
"structure_string": "Sr4 Sb16 S28 O24\n1.0\n7.259197 0.000000 0.000000\n0.000000 8.803989 0.000000\n0.000000 6.071220 26.591192\nSr Sb S O\n4 16 28 24\ndirect\n0.650703 0.596225 0.234838 Sr\n0.849297 0.596225 0.734838 Sr\n0.349297 0.403775 0.765162 Sr\n0.150703 0.403775 0.265162 Sr\n0.944147 0.423395 0.131334 Sb\n0.555853 0.423395 0.631334 Sb\n0.055853 0.576605 0.868666 Sb\n0.444147 0.576605 0.368666 Sb\n0.462679 0.327743 0.097064 Sb\n0.037321 0.327743 0.597064 Sb\n0.537321 0.672257 0.902936 Sb\n0.962679 0.672257 0.402936 Sb\n0.317120 0.729162 0.042338 Sb\n0.182880 0.729162 0.542338 Sb\n0.682880 0.270838 0.957662 Sb\n0.817120 0.270838 0.457662 Sb\n0.804470 0.859433 0.010224 Sb\n0.695530 0.859433 0.510224 Sb\n0.195530 0.140567 0.989776 Sb\n0.304470 0.140567 0.489776 Sb\n0.550121 0.591468 0.108850 S\n0.949879 0.591468 0.608850 S\n0.449879 0.408532 0.891150 S\n0.050121 0.408532 0.391150 S\n0.044458 0.705971 0.096833 S\n0.455542 0.705971 0.596833 S\n0.955542 0.294029 0.903167 S\n0.544458 0.294029 0.403167 S\n0.091676 0.889517 0.959090 S\n0.408324 0.889517 0.459090 S\n0.908324 0.110483 0.040910 S\n0.591676 0.110483 0.540910 S\n0.390855 0.985158 0.063377 S\n0.109145 0.985158 0.563377 S\n0.609145 0.014842 0.936623 S\n0.890855 0.014842 0.436623 S\n0.229916 0.267940 0.163864 S\n0.270084 0.267940 0.663864 S\n0.770084 0.732060 0.836136 S\n0.729916 0.732060 0.336136 S\n0.263866 0.416605 0.023313 S\n0.236134 0.416605 0.523313 S\n0.736134 0.583395 0.976687 S\n0.763866 0.583395 0.476687 S\n0.655912 0.015418 0.196054 S\n0.844088 0.015418 0.696054 S\n0.344088 0.984582 0.803946 S\n0.155912 0.984582 0.303946 S\n0.793983 0.349641 0.298070 O\n0.706017 0.349641 0.798070 O\n0.206017 0.650359 0.701930 O\n0.293983 0.650359 0.201930 O\n0.741119 0.897861 0.173220 O\n0.758881 0.897861 0.673220 O\n0.258881 0.102139 0.826780 O\n0.241119 0.102139 0.326780 O\n0.523452 0.955538 0.235628 O\n0.976548 0.955538 0.735628 O\n0.476548 0.044462 0.764372 O\n0.023452 0.044462 0.264372 O\n0.320517 0.757284 0.714922 O\n0.179483 0.757284 0.214922 O\n0.679483 0.242716 0.285078 O\n0.820517 0.242716 0.785078 O\n0.397705 0.540377 0.302926 O\n0.102295 0.540377 0.802926 O\n0.602295 0.459623 0.697074 O\n0.897705 0.459623 0.197074 O\n0.546068 0.306001 0.252058 O\n0.953932 0.306001 0.752058 O\n0.453932 0.693999 0.747942 O\n0.046068 0.693999 0.247942 O\n",
"nsites": 72,
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"elements": [
"Sr",
"Sb",
"S",
"O"
],
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"density": 3.4984872664051117,
"density_atomic": 0.042366893093699814,
"volume": 1699.4401699639095,
"volume_molar": 14.214260995445814,
"formula_full": "Sr4 Sb16 S28 O24",
"formula_reduced": "SrSb4S7O6",
"formula_anonymous": "AB4C6D7",
"energy": -348.96147112000006,
"energy_per_atom": -4.846687098888889,
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"updated_at": "2021-11-28T01:38:11.824000Z",
"spacegroup": 14
},
{
"id": "mp-1223212",
"created_at": "2022-09-04T14:47:32.573060Z",
"structure_string": "La6 Cu1 Sb15\n1.0\n9.809191 8.053243 0.000000\n-9.809191 8.053243 0.000000\n0.000000 1.157505 4.197407\nLa Cu Sb\n6 1 15\ndirect\n0.324473 0.676713 0.929945 La\n0.676713 0.324473 0.929945 La\n0.268217 0.004602 0.795216 La\n0.727911 0.994881 0.073821 La\n0.994881 0.727911 0.073821 La\n0.004602 0.268217 0.795216 La\n0.259812 0.259812 0.681130 Cu\n0.404549 0.404549 0.021483 Sb\n0.596971 0.596971 0.833723 Sb\n0.466119 0.245899 0.574572 Sb\n0.541641 0.752447 0.279822 Sb\n0.752447 0.541641 0.279822 Sb\n0.245899 0.466119 0.574572 Sb\n0.513286 0.915791 0.716656 Sb\n0.485430 0.081196 0.144008 Sb\n0.081196 0.485430 0.144008 Sb\n0.915791 0.513286 0.716656 Sb\n0.156876 0.156876 0.274931 Sb\n0.852176 0.852176 0.586012 Sb\n0.198745 0.799650 0.432390 Sb\n0.799650 0.198745 0.432390 Sb\n0.993215 0.993215 0.977162 Sb\n",
"nsites": 22,
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"elements": [
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"Cu",
"Sb"
],
"chemical_system": "Cu-La-Sb",
"density": 6.819335855292732,
"density_atomic": 0.033174746116978085,
"volume": 663.1550373415186,
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"formula_full": "La6 Cu1 Sb15",
"formula_reduced": "La6CuSb15",
"formula_anonymous": "AB6C15",
"energy": -114.48666268,
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"updated_at": "2021-11-28T01:38:13.944000Z",
"spacegroup": 8
},
{
"id": "mp-1204262",
"created_at": "2022-09-04T14:47:32.810075Z",
"structure_string": "Na6 Ir2 S4 N4 Cl8 O20\n1.0\n9.676996 0.000000 0.000000\n0.000000 7.327371 0.000000\n0.000000 3.974329 12.359282\nNa Ir S N Cl O\n6 2 4 4 8 20\ndirect\n0.202087 0.045829 0.237916 Na\n0.702087 0.954171 0.262084 Na\n0.797913 0.954171 0.762084 Na\n0.297913 0.045829 0.737916 Na\n0.000000 0.500000 0.500000 Na\n0.500000 0.500000 0.000000 Na\n0.000000 0.000000 0.500000 Ir\n0.500000 0.000000 0.000000 Ir\n0.234265 0.831767 0.520971 S\n0.734265 0.168233 0.979029 S\n0.765735 0.168233 0.479029 S\n0.265735 0.831767 0.020971 S\n0.042279 0.519767 0.876248 N\n0.542279 0.480233 0.623752 N\n0.957721 0.480233 0.123752 N\n0.457721 0.519767 0.376248 N\n0.897325 0.732329 0.620300 Cl\n0.397325 0.267671 0.879700 Cl\n0.102675 0.267671 0.379700 Cl\n0.602675 0.732329 0.120300 Cl\n0.034770 0.130249 0.644017 Cl\n0.534770 0.869751 0.855983 Cl\n0.965230 0.869751 0.355983 Cl\n0.465230 0.130249 0.144017 Cl\n0.298911 0.908765 0.414190 O\n0.798911 0.091235 0.085810 O\n0.701089 0.091235 0.585810 O\n0.201089 0.908765 0.914190 O\n0.301738 0.886741 0.608162 O\n0.801738 0.113259 0.891838 O\n0.698262 0.113259 0.391838 O\n0.198262 0.886741 0.108162 O\n0.199211 0.626681 0.549772 O\n0.699211 0.373319 0.950228 O\n0.800789 0.373319 0.450228 O\n0.300789 0.626681 0.049772 O\n0.450365 0.370436 0.617973 O\n0.950365 0.629564 0.882027 O\n0.549635 0.629564 0.382027 O\n0.049635 0.370436 0.117973 O\n0.552426 0.652890 0.591132 O\n0.052426 0.347110 0.908868 O\n0.447574 0.347110 0.408868 O\n0.947574 0.652890 0.091132 O\n",
"nsites": 44,
"nelements": 6,
"elements": [
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"S",
"N",
"Cl",
"O"
],
"chemical_system": "Cl-Ir-N-Na-O-S",
"density": 2.4827236413630698,
"density_atomic": 0.05020774220969539,
"volume": 876.3588654560801,
"volume_molar": 11.994446463750947,
"formula_full": "Na6 Ir2 S4 N4 Cl8 O20",
"formula_reduced": "Na3IrS2N2(Cl2O5)2",
"formula_anonymous": "AB2C2D3E4F10",
"energy": -247.73431474,
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"updated_at": "2021-11-28T01:38:12.844000Z",
"spacegroup": 14
},
{
"id": "mp-1041213",
"created_at": "2022-09-04T14:47:32.414799Z",
"structure_string": "P8 W6 O28\n1.0\n8.140366 0.000000 0.000000\n0.000000 7.638567 0.000000\n0.000000 3.158172 9.227768\nP W O\n8 6 28\ndirect\n0.698926 0.874398 0.303448 P\n0.064405 0.587018 0.794675 P\n0.435595 0.587018 0.294675 P\n0.564405 0.412982 0.705325 P\n0.935595 0.412982 0.205325 P\n0.301074 0.125602 0.696552 P\n0.801074 0.874398 0.803448 P\n0.198926 0.125602 0.196552 P\n0.630461 0.195481 0.471120 W\n0.869539 0.195481 0.971120 W\n0.130461 0.804519 0.028880 W\n0.500000 0.000000 0.000000 W\n0.369539 0.804519 0.528880 W\n0.000000 0.000000 0.500000 W\n0.647758 0.316359 0.850692 O\n0.710132 0.001427 0.141792 O\n0.073096 0.041796 0.111569 O\n0.362726 0.154438 0.121642 O\n0.789868 0.001427 0.641792 O\n0.426904 0.041796 0.611569 O\n0.289868 0.998573 0.858208 O\n0.926904 0.958204 0.888431 O\n0.637274 0.845562 0.878358 O\n0.210132 0.998573 0.358208 O\n0.573096 0.958204 0.388431 O\n0.883066 0.689639 0.793811 O\n0.161072 0.610499 0.921293 O\n0.862726 0.845562 0.378358 O\n0.147758 0.683641 0.649308 O\n0.518519 0.612255 0.686026 O\n0.616934 0.689639 0.293811 O\n0.838928 0.389501 0.078707 O\n0.352242 0.683641 0.149308 O\n0.018519 0.387745 0.813974 O\n0.981481 0.612255 0.186026 O\n0.116934 0.310361 0.206189 O\n0.661072 0.389501 0.578707 O\n0.383066 0.310361 0.706189 O\n0.481481 0.387745 0.313974 O\n0.852242 0.316359 0.350692 O\n0.137274 0.154438 0.621642 O\n0.338928 0.610499 0.421293 O\n",
"nsites": 42,
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"elements": [
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"W",
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],
"chemical_system": "O-P-W",
"density": 5.205742658422008,
"density_atomic": 0.07319759284945182,
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"formula_full": "P8 W6 O28",
"formula_reduced": "P4W3O14",
"formula_anonymous": "A3B4C14",
"energy": -351.84468936,
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"updated_at": "2021-11-28T01:38:08.717000Z",
"spacegroup": 14
},
{
"id": "mp-1214889",
"created_at": "2022-09-04T14:47:32.779142Z",
"structure_string": "Al11 Re4\n1.0\n5.178275 0.000000 0.000000\n-0.878963 5.115871 0.000000\n-0.014341 -2.397612 8.677877\nAl Re\n11 4\ndirect\n0.811661 0.275700 0.631390 Al\n0.188339 0.724300 0.368610 Al\n0.145164 0.459548 0.872053 Al\n0.854836 0.540452 0.127947 Al\n0.000000 0.000000 0.000000 Al\n0.501596 0.096911 0.871047 Al\n0.498404 0.903089 0.128953 Al\n0.569710 0.322460 0.376881 Al\n0.430290 0.677540 0.623119 Al\n0.937107 0.817053 0.672533 Al\n0.062893 0.182947 0.327467 Al\n0.283861 0.153651 0.603387 Re\n0.716139 0.846349 0.396613 Re\n0.662786 0.611926 0.868074 Re\n0.337214 0.388074 0.131926 Re\n",
"nsites": 15,
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"elements": [
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"Re"
],
"chemical_system": "Al-Re",
"density": 7.523887188449388,
"density_atomic": 0.06524888180492709,
"volume": 229.88899709952295,
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"formula_full": "Al11 Re4",
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"energy": -96.10343189,
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"updated_at": "2021-11-28T01:38:09.310000Z",
"spacegroup": 2
},
{
"id": "mp-757767",
"created_at": "2022-09-04T14:47:32.808778Z",
"structure_string": "Li32 Mn8 P16 O72\n1.0\n6.753744 0.000000 0.000000\n0.000000 14.209890 0.000000\n0.000000 0.000000 14.603739\nLi Mn P O\n32 8 16 72\ndirect\n0.222144 0.997119 0.004477 Li\n0.722144 0.502881 0.004477 Li\n0.754500 0.752799 0.026937 Li\n0.254500 0.747201 0.026937 Li\n0.999707 0.367620 0.127782 Li\n0.499707 0.132380 0.127782 Li\n0.817183 0.971850 0.226115 Li\n0.317183 0.528150 0.226115 Li\n0.817183 0.471850 0.273885 Li\n0.317183 0.028150 0.273885 Li\n0.999707 0.867620 0.372218 Li\n0.499707 0.632380 0.372218 Li\n0.754500 0.252799 0.473063 Li\n0.254500 0.247201 0.473063 Li\n0.222144 0.497119 0.495523 Li\n0.722144 0.002881 0.495523 Li\n0.277856 0.997119 0.504477 Li\n0.777856 0.502881 0.504477 Li\n0.745500 0.752799 0.526937 Li\n0.245500 0.747201 0.526937 Li\n0.500293 0.367620 0.627782 Li\n0.000293 0.132380 0.627782 Li\n0.682817 0.971850 0.726115 Li\n0.182817 0.528150 0.726115 Li\n0.682817 0.471850 0.773885 Li\n0.182817 0.028150 0.773885 Li\n0.500293 0.867620 0.872218 Li\n0.000293 0.632380 0.872218 Li\n0.745500 0.252799 0.973063 Li\n0.245500 0.247201 0.973063 Li\n0.277856 0.497119 0.995523 Li\n0.777856 0.002881 0.995523 Li\n0.248347 0.751533 0.234578 Mn\n0.748347 0.748467 0.234578 Mn\n0.248347 0.251533 0.265422 Mn\n0.748347 0.248467 0.265422 Mn\n0.251653 0.751533 0.734578 Mn\n0.751653 0.748467 0.734578 Mn\n0.251653 0.251533 0.765422 Mn\n0.751653 0.248467 0.765422 Mn\n0.499402 0.895969 0.114167 P\n0.999402 0.604031 0.114167 P\n0.497200 0.359677 0.117379 P\n0.997200 0.140323 0.117379 P\n0.497200 0.859677 0.382621 P\n0.997200 0.640323 0.382621 P\n0.499402 0.395969 0.385833 P\n0.999402 0.104031 0.385833 P\n0.000598 0.895969 0.614167 P\n0.500598 0.604031 0.614167 P\n0.002800 0.359677 0.617379 P\n0.502800 0.140323 0.617379 P\n0.002800 0.859677 0.882621 P\n0.502800 0.640323 0.882621 P\n0.000598 0.395969 0.885833 P\n0.500598 0.104031 0.885833 P\n0.502303 0.910825 0.010302 O\n0.002303 0.589175 0.010302 O\n0.994822 0.215779 0.042378 O\n0.494822 0.284221 0.042378 O\n0.492292 0.461794 0.083127 O\n0.992292 0.038206 0.083127 O\n0.310930 0.835022 0.133173 O\n0.810930 0.664978 0.133173 O\n0.693422 0.839444 0.136979 O\n0.193422 0.660556 0.136979 O\n0.501320 0.987548 0.170935 O\n0.001320 0.512452 0.170935 O\n0.691550 0.349630 0.176330 O\n0.191550 0.150370 0.176330 O\n0.307242 0.351162 0.179136 O\n0.807242 0.148838 0.179136 O\n0.997004 0.800442 0.244280 O\n0.497004 0.699558 0.244280 O\n0.997004 0.300442 0.255720 O\n0.497004 0.199558 0.255720 O\n0.307242 0.851162 0.320864 O\n0.807242 0.648838 0.320864 O\n0.691550 0.849630 0.323670 O\n0.191550 0.650370 0.323670 O\n0.501320 0.487548 0.329065 O\n0.001320 0.012452 0.329065 O\n0.693422 0.339444 0.363021 O\n0.193422 0.160556 0.363021 O\n0.310930 0.335022 0.366827 O\n0.810930 0.164978 0.366827 O\n0.492292 0.961794 0.416873 O\n0.992292 0.538206 0.416873 O\n0.494822 0.784221 0.457622 O\n0.994822 0.715779 0.457622 O\n0.502303 0.410825 0.489698 O\n0.002303 0.089175 0.489698 O\n0.997697 0.910825 0.510302 O\n0.497697 0.589175 0.510302 O\n0.005178 0.284221 0.542378 O\n0.505178 0.215779 0.542378 O\n0.007708 0.461794 0.583127 O\n0.507708 0.038206 0.583127 O\n0.189070 0.835022 0.633173 O\n0.689070 0.664978 0.633173 O\n0.806578 0.839444 0.636979 O\n0.306578 0.660556 0.636979 O\n0.998680 0.987548 0.670935 O\n0.498680 0.512452 0.670935 O\n0.808450 0.349630 0.676330 O\n0.308450 0.150370 0.676330 O\n0.192758 0.351162 0.679136 O\n0.692758 0.148838 0.679136 O\n0.502996 0.800442 0.744280 O\n0.002996 0.699558 0.744280 O\n0.502996 0.300442 0.755720 O\n0.002996 0.199558 0.755720 O\n0.192758 0.851162 0.820864 O\n0.692758 0.648838 0.820864 O\n0.808450 0.849630 0.823670 O\n0.308450 0.650370 0.823670 O\n0.998680 0.487548 0.829065 O\n0.498680 0.012452 0.829065 O\n0.806578 0.339444 0.863021 O\n0.306578 0.160556 0.863021 O\n0.189070 0.335022 0.866827 O\n0.689070 0.164978 0.866827 O\n0.007708 0.961794 0.916873 O\n0.507708 0.538206 0.916873 O\n0.005178 0.784221 0.957622 O\n0.505178 0.715779 0.957622 O\n0.997697 0.410825 0.989698 O\n0.497697 0.089175 0.989698 O\n",
"nsites": 128,
"nelements": 4,
"elements": [
"Li",
"Mn",
"P",
"O"
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