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{
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{
"id": "mp-559037",
"created_at": "2022-09-04T14:39:11.494604Z",
"structure_string": "Rb6 Nb12 S2 Br34\n1.0\n9.690396 8.912235 0.000000\n-9.690396 8.912235 0.000000\n0.000000 0.215757 9.593443\nRb Nb S Br\n6 12 2 34\ndirect\n0.167973 0.274562 0.832157 Rb\n0.544550 0.455450 0.750000 Rb\n0.274562 0.167973 0.332157 Rb\n0.725438 0.832027 0.667843 Rb\n0.455450 0.544550 0.250000 Rb\n0.832027 0.725438 0.167843 Rb\n0.301369 0.947413 0.738115 Nb\n0.382619 0.760086 0.856373 Nb\n0.803637 0.164250 0.019749 Nb\n0.617381 0.239914 0.143627 Nb\n0.835750 0.196363 0.480251 Nb\n0.164250 0.803637 0.519749 Nb\n0.760086 0.382619 0.356373 Nb\n0.239914 0.617381 0.643627 Nb\n0.947413 0.301369 0.238115 Nb\n0.052587 0.698631 0.761885 Nb\n0.196363 0.835750 0.980251 Nb\n0.698631 0.052587 0.261885 Nb\n0.777443 0.222557 0.250000 S\n0.222557 0.777443 0.750000 S\n0.640716 0.201224 0.880739 Br\n0.434872 0.309443 0.062190 Br\n0.881543 0.118457 0.750000 Br\n0.031127 0.255206 0.476693 Br\n0.489367 0.935008 0.816423 Br\n0.690557 0.565128 0.437810 Br\n0.438223 0.688966 0.604566 Br\n0.144362 0.362913 0.165613 Br\n0.349783 0.900911 0.474627 Br\n0.561777 0.311034 0.395434 Br\n0.362913 0.144362 0.665613 Br\n0.873052 0.009886 0.389506 Br\n0.900911 0.349783 0.974627 Br\n0.009886 0.873052 0.889506 Br\n0.118457 0.881543 0.250000 Br\n0.688966 0.438223 0.104566 Br\n0.064992 0.510633 0.683577 Br\n0.565128 0.690557 0.937810 Br\n0.255206 0.031127 0.976693 Br\n0.099089 0.650217 0.025373 Br\n0.990114 0.126948 0.110494 Br\n0.126948 0.990114 0.610494 Br\n0.650217 0.099089 0.525373 Br\n0.311034 0.561777 0.895434 Br\n0.201224 0.640716 0.380739 Br\n0.510633 0.064992 0.183577 Br\n0.309443 0.434872 0.562190 Br\n0.359284 0.798776 0.119261 Br\n0.968873 0.744794 0.523307 Br\n0.798776 0.359284 0.619261 Br\n0.855638 0.637087 0.834387 Br\n0.744794 0.968873 0.023307 Br\n0.935008 0.489367 0.316423 Br\n0.637087 0.855638 0.334387 Br\n",
"nsites": 54,
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"elements": [
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"S",
"Br"
],
"chemical_system": "Br-Nb-Rb-S",
"density": 4.417862098842893,
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"volume": 1657.0386932701674,
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"formula_full": "Rb6 Nb12 S2 Br34",
"formula_reduced": "Rb3Nb6SBr17",
"formula_anonymous": "AB3C6D17",
"energy": -272.41802418,
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"updated_at": "2021-11-28T01:34:36.241000Z",
"spacegroup": 15
},
{
"id": "mp-1184781",
"created_at": "2022-09-04T14:39:11.496521Z",
"structure_string": "In1 Ge3\n1.0\n-2.134008 2.134008 4.813732\n2.134008 -2.134008 4.813732\n2.134008 2.134008 -4.813732\nIn Ge\n1 3\ndirect\n0.000000 0.000000 0.000000 In\n0.750000 0.250000 0.500000 Ge\n0.250000 0.750000 0.500000 Ge\n0.500000 0.500000 0.000000 Ge\n",
"nsites": 4,
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"density": 6.301116567996549,
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"volume": 87.68675233666195,
"volume_molar": 13.20154913396593,
"formula_full": "In1 Ge3",
"formula_reduced": "InGe3",
"formula_anonymous": "AB3",
"energy": -15.50888602,
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"updated_at": "2021-11-28T01:34:43.598000Z",
"spacegroup": 139
},
{
"id": "mp-1201579",
"created_at": "2022-09-04T14:39:11.504845Z",
"structure_string": "Ba4 Fe4 Co4 Pb4 O20\n1.0\n4.030595 0.000000 0.000000\n0.000000 5.796612 0.000000\n0.000000 0.000000 21.285213\nBa Fe Co Pb O\n4 4 4 4 20\ndirect\n0.250000 0.509504 0.311831 Ba\n0.250000 0.009504 0.188169 Ba\n0.750000 0.490496 0.688169 Ba\n0.750000 0.990496 0.811831 Ba\n0.250000 0.499375 0.554531 Fe\n0.250000 0.999375 0.945469 Fe\n0.750000 0.500625 0.445469 Fe\n0.750000 0.000625 0.054531 Fe\n0.250000 0.989597 0.685565 Co\n0.250000 0.489597 0.814435 Co\n0.750000 0.010403 0.314435 Co\n0.750000 0.510403 0.185565 Co\n0.250000 0.011435 0.427901 Pb\n0.250000 0.511435 0.072099 Pb\n0.750000 0.988565 0.572099 Pb\n0.750000 0.488565 0.927901 Pb\n0.750000 0.989396 0.677956 O\n0.750000 0.489396 0.822044 O\n0.250000 0.010604 0.322044 O\n0.250000 0.510604 0.177956 O\n0.250000 0.730893 0.752837 O\n0.250000 0.230893 0.747163 O\n0.750000 0.269107 0.247163 O\n0.750000 0.769107 0.252837 O\n0.250000 0.233783 0.606573 O\n0.250000 0.733783 0.893427 O\n0.750000 0.766217 0.393427 O\n0.750000 0.266217 0.106573 O\n0.250000 0.756899 0.613365 O\n0.250000 0.256899 0.886635 O\n0.750000 0.243101 0.386635 O\n0.750000 0.743101 0.113365 O\n0.750000 0.521619 0.539925 O\n0.750000 0.021619 0.960075 O\n0.250000 0.478381 0.460075 O\n0.250000 0.978381 0.039925 O\n",
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"elements": [
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],
"chemical_system": "Ba-Co-Fe-O-Pb",
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"density_atomic": 0.07239042175761999,
"volume": 497.30336038842813,
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"formula_full": "Ba4 Fe4 Co4 Pb4 O20",
"formula_reduced": "BaFeCoPbO5",
"formula_anonymous": "ABCDE5",
"energy": -249.03345332000004,
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"updated_at": "2021-11-28T01:34:24.373000Z",
"spacegroup": 62
},
{
"id": "mp-675126",
"created_at": "2022-09-04T14:39:11.506232Z",
"structure_string": "Fe2 C2 O6\n1.0\n5.233219 -0.635991 3.152313\n1.698522 3.840270 2.925216\n-0.130810 -0.454235 5.095694\nFe C O\n2 2 6\ndirect\n0.875654 0.208824 0.956695 Fe\n0.375654 0.456695 0.708824 Fe\n0.306083 0.145747 0.147371 C\n0.806083 0.647371 0.645747 C\n0.752885 0.120768 0.676688 O\n0.248064 0.853213 0.833241 O\n0.820314 0.779702 0.377751 O\n0.252885 0.176688 0.620768 O\n0.748064 0.333241 0.353213 O\n0.320314 0.877751 0.279702 O\n",
"nsites": 10,
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"elements": [
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],
"chemical_system": "C-Fe-O",
"density": 3.367376832783398,
"density_atomic": 0.08751892377378978,
"volume": 114.26100286432916,
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"formula_full": "Fe2 C2 O6",
"formula_reduced": "FeCO3",
"formula_anonymous": "ABC3",
"energy": -67.80641645,
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"spacegroup": 9
},
{
"id": "mp-1179666",
"created_at": "2022-09-04T14:39:11.507720Z",
"structure_string": "Sn2 C4 S4 N4\n1.0\n5.791128 -1.363073 -5.446722\n-1.265978 4.997520 -2.408356\n-7.345026 1.730432 38.165641\nSn C S N\n2 4 4 4\ndirect\n0.027333 0.302991 0.817939 Sn\n0.972667 0.697009 0.182061 Sn\n0.169338 0.589753 0.902690 C\n0.830662 0.410247 0.097310 C\n0.834454 0.918627 0.890645 C\n0.165546 0.081373 0.109355 C\n0.995367 0.787736 0.885871 S\n0.925173 0.858947 0.800630 S\n0.074827 0.141053 0.199370 S\n0.004633 0.212264 0.114129 S\n0.118535 0.656637 0.324798 N\n0.024449 0.656618 0.282875 N\n0.975551 0.343382 0.717125 N\n0.881465 0.343363 0.675202 N\n",
"nsites": 14,
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"elements": [
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],
"chemical_system": "C-N-S-Sn",
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"density_atomic": 0.01645654709061921,
"volume": 850.7252416262021,
"volume_molar": 36.594193951128574,
"formula_full": "Sn2 C4 S4 N4",
"formula_reduced": "SnC2(SN)2",
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"energy": -79.49135941,
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"spacegroup": 2
},
{
"id": "mp-1028317",
"created_at": "2022-09-04T14:39:11.513100Z",
"structure_string": "La1 Mg14 Sn1\n1.0\n6.590790 0.051049 0.000000\n-3.251185 5.631217 0.000000\n0.000000 0.000000 10.412304\nLa Mg Sn\n1 14 1\ndirect\n0.164010 0.832004 0.125000 La\n0.163608 0.331804 0.625000 Mg\n0.165147 0.832573 0.625000 Mg\n0.662895 0.337711 0.125000 Mg\n0.667414 0.332190 0.625000 Mg\n0.662895 0.825184 0.125000 Mg\n0.667414 0.835223 0.625000 Mg\n0.337661 0.172967 0.385224 Mg\n0.337661 0.172967 0.864776 Mg\n0.337661 0.664695 0.385224 Mg\n0.337661 0.664695 0.864776 Mg\n0.832784 0.166393 0.371138 Mg\n0.832784 0.166393 0.878862 Mg\n0.827247 0.663624 0.385109 Mg\n0.827247 0.663624 0.864891 Mg\n0.175911 0.337955 0.125000 Sn\n",
"nsites": 16,
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],
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"volume": 388.1721345420461,
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"formula_full": "La1 Mg14 Sn1",
"formula_reduced": "LaMg14Sn",
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},
{
"id": "mp-1027173",
"created_at": "2022-09-04T14:39:11.513193Z",
"structure_string": "Te2 Mo2 W2 Se2 S4\n1.0\n1.652868 -2.862852 0.000000\n1.652868 2.862852 0.000000\n0.000000 0.000000 44.776068\nTe Mo W Se S\n2 2 2 2 4\ndirect\n0.666667 0.333333 0.429307 Te\n0.666667 0.333333 0.514714 Te\n0.333333 0.666667 0.093536 Mo\n0.333333 0.666667 0.472054 Mo\n0.666667 0.333333 0.277382 W\n0.666667 0.333333 0.659964 W\n0.333333 0.666667 0.315064 Se\n0.333333 0.666667 0.239685 Se\n0.333333 0.666667 0.694264 S\n0.666667 0.333333 0.059423 S\n0.666667 0.333333 0.127651 S\n0.333333 0.666667 0.625703 S\n",
"nsites": 12,
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"formula_full": "Te2 Mo2 W2 Se2 S4",
"formula_reduced": "TeMoWSeS2",
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},
{
"id": "mp-569571",
"created_at": "2022-09-04T14:39:11.524811Z",
"structure_string": "Nb6 Sb4 Te10\n1.0\n-4.960674 4.960674 4.960674\n4.960674 -4.960674 4.960674\n4.960674 4.960674 -4.960674\nNb Sb Te\n6 4 10\ndirect\n0.342709 0.000000 0.342709 Nb\n0.000000 0.342709 0.342709 Nb\n0.000000 0.657291 0.657291 Nb\n0.342709 0.342709 0.000000 Nb\n0.657291 0.657291 0.000000 Nb\n0.657291 0.000000 0.657291 Nb\n0.670258 0.000000 0.000000 Sb\n0.000000 0.670258 0.000000 Sb\n0.000000 0.000000 0.670258 Sb\n0.329742 0.329742 0.329742 Sb\n0.000000 0.000000 0.327908 Te\n0.250000 0.750000 0.500000 Te\n0.000000 0.327908 0.000000 Te\n0.750000 0.500000 0.250000 Te\n0.750000 0.250000 0.500000 Te\n0.250000 0.500000 0.750000 Te\n0.327908 0.000000 0.000000 Te\n0.672092 0.672092 0.672092 Te\n0.500000 0.250000 0.750000 Te\n0.500000 0.750000 0.250000 Te\n",
"nsites": 20,
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"elements": [
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],
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"density": 7.891227269512668,
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"volume": 488.29474878053225,
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"formula_full": "Nb6 Sb4 Te10",
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"updated_at": "2021-11-28T01:34:40.893000Z",
"spacegroup": 217
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{
"id": "mp-1218914",
"created_at": "2022-09-04T14:39:11.531170Z",
"structure_string": "Sr10 Mg5 Mo2 W3 O30\n1.0\n-5.650157 0.000000 0.000000\n-0.011334 -5.661409 0.000000\n2.820145 2.736888 20.126422\nSr Mg Mo W O\n10 5 2 3 30\ndirect\n0.249365 0.748885 0.500109 Sr\n0.649451 0.149142 0.300834 Sr\n0.049281 0.549008 0.100140 Sr\n0.449224 0.948925 0.899963 Sr\n0.849182 0.348741 0.699327 Sr\n0.750635 0.251115 0.499891 Sr\n0.150818 0.651259 0.300673 Sr\n0.550776 0.051075 0.100037 Sr\n0.950719 0.450992 0.899860 Sr\n0.350549 0.850858 0.699166 Sr\n0.199987 0.199976 0.400010 Mg\n0.599963 0.599955 0.200004 Mg\n0.000000 0.000000 0.000000 Mg\n0.400037 0.400045 0.799996 Mg\n0.800013 0.800024 0.599990 Mg\n0.299978 0.299931 0.599898 Mo\n0.700022 0.700069 0.400102 Mo\n0.099993 0.100057 0.200132 W\n0.500000 0.500000 0.000000 W\n0.900007 0.899943 0.799868 W\n0.572716 0.509225 0.599108 O\n0.972768 0.909342 0.399334 O\n0.373570 0.309362 0.199314 O\n0.773548 0.709363 0.999199 O\n0.173556 0.109252 0.799063 O\n0.427284 0.490775 0.400892 O\n0.826444 0.890748 0.200937 O\n0.226452 0.290637 0.000801 O\n0.626430 0.690638 0.800686 O\n0.027232 0.090658 0.600666 O\n0.236844 0.265102 0.503240 O\n0.636865 0.665199 0.303520 O\n0.036486 0.065187 0.103190 O\n0.436511 0.465157 0.903090 O\n0.836501 0.865095 0.702894 O\n0.763156 0.734898 0.496760 O\n0.163499 0.134905 0.297106 O\n0.563489 0.534843 0.096910 O\n0.963514 0.934813 0.896810 O\n0.363135 0.334801 0.696480 O\n0.507712 0.025025 0.594860 O\n0.907908 0.425244 0.395096 O\n0.307887 0.824357 0.195004 O\n0.707874 0.224279 0.994886 O\n0.107709 0.624132 0.794744 O\n0.492288 0.974975 0.405140 O\n0.892291 0.375868 0.205256 O\n0.292126 0.775721 0.005114 O\n0.692113 0.175643 0.804996 O\n0.092092 0.574756 0.604904 O\n",
"nsites": 50,
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"elements": [
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],
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"volume_molar": 7.754120026259174,
"formula_full": "Sr10 Mg5 Mo2 W3 O30",
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"energy": -380.84376928,
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"spacegroup": 2
},
{
"id": "mp-1233580",
"created_at": "2022-09-04T14:39:11.532694Z",
"structure_string": "Ca1 Mn9 Cd1 O10\n1.0\n-4.653368 2.333931 2.615548\n1.313875 -5.770539 6.998300\n4.700706 3.178594 1.856701\nCa Mn Cd O\n1 9 1 10\ndirect\n0.614660 0.298359 0.333989 Ca\n0.463723 0.618146 0.228758 Mn\n0.017099 0.040863 0.880549 Mn\n0.473085 0.839251 0.615916 Mn\n0.930228 0.670956 0.120112 Mn\n0.129955 0.142758 0.380851 Mn\n0.505730 0.166513 0.833114 Mn\n0.404279 0.509554 0.712898 Mn\n0.908888 0.397245 0.840426 Mn\n0.961525 0.707648 0.633091 Mn\n0.612648 0.931149 0.209064 Cd\n0.809178 0.129261 0.134968 O\n0.679635 0.491565 0.045588 O\n0.815423 0.203739 0.677535 O\n0.695575 0.538475 0.544152 O\n0.325157 0.132540 0.121149 O\n0.212803 0.676950 0.443805 O\n0.816120 0.831994 0.849716 O\n0.256238 0.992766 0.665194 O\n0.324159 0.311018 0.568084 O\n0.162939 0.572375 0.934850 O\n",
"nsites": 21,
"nelements": 4,
"elements": [
"Ca",
"Mn",
"Cd",
"O"
],
"chemical_system": "Ca-Cd-Mn-O",
"density": 4.374182608596722,
"density_atomic": 0.06855414487146426,
"volume": 306.3272109859148,
"volume_molar": 8.784502777025702,
"formula_full": "Ca1 Mn9 Cd1 O10",
"formula_reduced": "CaMn9CdO10",
"formula_anonymous": "ABC9D10",
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"energy_per_atom": -8.202616593809525,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -150.37294847,
"band_gap": 0.6557,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 45.0129708,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:31.641000Z",
"spacegroup": 1
},
{
"id": "mp-1208135",
"created_at": "2022-09-04T14:39:11.565650Z",
"structure_string": "Tm12 Fe2 Pb3\n1.0\n-4.793789 4.793789 4.928011\n4.793789 -4.793789 4.928011\n4.793789 4.793789 -4.928011\nTm Fe Pb\n12 2 3\ndirect\n0.460350 0.215210 0.245140 Tm\n0.539650 0.784790 0.754860 Tm\n0.970070 0.215210 0.754860 Tm\n0.215210 0.970070 0.754860 Tm\n0.029930 0.784790 0.245140 Tm\n0.784790 0.029930 0.245140 Tm\n0.215210 0.460350 0.245140 Tm\n0.784790 0.539650 0.754860 Tm\n0.304977 0.304977 0.609953 Tm\n0.695023 0.695023 0.390047 Tm\n0.304977 0.695023 0.000000 Tm\n0.695023 0.304977 0.000000 Tm\n0.388544 0.388544 0.000000 Fe\n0.611456 0.611456 0.000000 Fe\n0.500000 0.000000 0.500000 Pb\n0.000000 0.500000 0.500000 Pb\n0.000000 0.000000 0.000000 Pb\n",
"nsites": 17,
"nelements": 3,
"elements": [
"Tm",
"Fe",
"Pb"
],
"chemical_system": "Fe-Pb-Tm",
"density": 10.119229410827815,
"density_atomic": 0.03752834672780782,
"volume": 452.990911731353,
"volume_molar": 16.046911961452604,
"formula_full": "Tm12 Fe2 Pb3",
"formula_reduced": "Tm12Fe2Pb3",
"formula_anonymous": "A2B3C12",
"energy": -85.69087215,
"energy_per_atom": -5.040639538235294,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -85.69087215,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.6573678,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:37.489000Z",
"spacegroup": 139
},
{
"id": "mp-677611",
"created_at": "2022-09-04T14:39:05.822181Z",
"structure_string": "Tl2 Ag2 As4 Pb2 S10\n1.0\n8.099882 0.000000 0.000000\n3.404295 7.482222 0.000000\n2.315271 3.268421 8.372890\nTl Ag As Pb S\n2 2 4 2 10\ndirect\n0.695872 0.853830 0.864232 Tl\n0.304128 0.146170 0.135768 Tl\n0.890253 0.244012 0.912744 Ag\n0.109747 0.755988 0.087256 Ag\n0.889317 0.954551 0.372885 As\n0.550715 0.383363 0.191519 As\n0.449285 0.616637 0.808481 As\n0.110683 0.045449 0.627115 As\n0.751363 0.540540 0.407252 Pb\n0.248637 0.459460 0.592748 Pb\n0.816601 0.434703 0.091709 S\n0.869125 0.691581 0.589478 S\n0.787801 0.919720 0.183233 S\n0.631895 0.177874 0.450979 S\n0.378147 0.651115 0.247384 S\n0.621853 0.348885 0.752616 S\n0.368105 0.822126 0.549021 S\n0.212199 0.080280 0.816767 S\n0.130875 0.308419 0.410522 S\n0.183399 0.565297 0.908291 S\n",
"nsites": 20,
"nelements": 5,
"elements": [
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"Ag",
"As",
"Pb",
"S"
],
"chemical_system": "Ag-As-Pb-S-Tl",
"density": 5.429670583627168,
"density_atomic": 0.03941352953206628,
"volume": 507.4399638258301,
"volume_molar": 15.279374447042283,
"formula_full": "Tl2 Ag2 As4 Pb2 S10",
"formula_reduced": "TlAgAs2PbS5",
"formula_anonymous": "ABCD2E5",
"energy": -88.07146653000001,
"energy_per_atom": -4.4035733265,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -83.04146653000001,
"band_gap": 1.5879999999999996,
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"total_magnetization": 0.0046417,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:36.727000Z",
"spacegroup": 2
}
]
}