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{
"id": "mp-1027173",
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"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",
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"spacegroup": 156
},
{
"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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"density": 7.891227269512668,
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"formula_full": "Nb6 Sb4 Te10",
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"updated_at": "2021-11-28T01:34:40.893000Z",
"spacegroup": 217
},
{
"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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],
"chemical_system": "Mg-Mo-O-Sr-W",
"density": 5.728843483749795,
"density_atomic": 0.07766375474723296,
"volume": 643.8009617579226,
"volume_molar": 7.754120026259174,
"formula_full": "Sr10 Mg5 Mo2 W3 O30",
"formula_reduced": "Sr10Mg5Mo2(WO10)3",
"formula_anonymous": "A2B3C5D10E30",
"energy": -380.84376928,
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"updated_at": "2021-11-28T01:34:39.183000Z",
"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,
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"elements": [
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"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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},
{
"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",
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"elements": [
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"density": 10.119229410827815,
"density_atomic": 0.03752834672780782,
"volume": 452.990911731353,
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"formula_full": "Tm12 Fe2 Pb3",
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"formula_anonymous": "A2B3C12",
"energy": -85.69087215,
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{
"id": "mp-1219397",
"created_at": "2022-09-04T14:39:11.568728Z",
"structure_string": "Sm8 Ga48 Cu3\n1.0\n6.105012 0.000000 0.000000\n0.000000 6.105012 0.000000\n0.000000 0.000000 30.726652\nSm Ga Cu\n8 48 3\ndirect\n0.750000 0.250000 0.124057 Sm\n0.750000 0.250000 0.622844 Sm\n0.250000 0.750000 0.123492 Sm\n0.250000 0.750000 0.622795 Sm\n0.250000 0.750000 0.377205 Sm\n0.250000 0.750000 0.876508 Sm\n0.750000 0.250000 0.377156 Sm\n0.750000 0.250000 0.875943 Sm\n0.500818 0.000818 0.457102 Ga\n0.509490 0.009490 0.958557 Ga\n0.000723 0.999277 0.457107 Ga\n0.992987 0.007013 0.958406 Ga\n0.499277 0.500723 0.457107 Ga\n0.507013 0.492987 0.958406 Ga\n0.999182 0.499182 0.457102 Ga\n0.990510 0.490510 0.958557 Ga\n0.507013 0.007013 0.041594 Ga\n0.499277 0.999277 0.542893 Ga\n0.990510 0.009490 0.041443 Ga\n0.999182 0.000818 0.542898 Ga\n0.509490 0.490510 0.041443 Ga\n0.500818 0.499182 0.542898 Ga\n0.992987 0.492987 0.041594 Ga\n0.000723 0.500723 0.542893 Ga\n0.571792 0.071792 0.213223 Ga\n0.572472 0.072472 0.713194 Ga\n0.072550 0.927450 0.213242 Ga\n0.072724 0.927276 0.713192 Ga\n0.427450 0.572550 0.213242 Ga\n0.427276 0.572724 0.713192 Ga\n0.928208 0.428208 0.213223 Ga\n0.927528 0.427528 0.713194 Ga\n0.427276 0.927276 0.286808 Ga\n0.427450 0.927450 0.786758 Ga\n0.927528 0.072472 0.286806 Ga\n0.928208 0.071792 0.786777 Ga\n0.572472 0.427528 0.286806 Ga\n0.571792 0.428208 0.786777 Ga\n0.072724 0.572724 0.286808 Ga\n0.072550 0.572550 0.786758 Ga\n0.250000 0.250000 0.089158 Ga\n0.250000 0.250000 0.589760 Ga\n0.750000 0.750000 0.089158 Ga\n0.750000 0.750000 0.589760 Ga\n0.750000 0.750000 0.410240 Ga\n0.750000 0.750000 0.910842 Ga\n0.250000 0.250000 0.410240 Ga\n0.250000 0.250000 0.910842 Ga\n0.250000 0.250000 0.168610 Ga\n0.250000 0.250000 0.668795 Ga\n0.750000 0.750000 0.168610 Ga\n0.750000 0.750000 0.668795 Ga\n0.750000 0.750000 0.331205 Ga\n0.750000 0.750000 0.831390 Ga\n0.250000 0.250000 0.331205 Ga\n0.250000 0.250000 0.831390 Ga\n0.750000 0.250000 0.500000 Cu\n0.250000 0.750000 0.000000 Cu\n0.250000 0.750000 0.500000 Cu\n",
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"formula_full": "Sm8 Ga48 Cu3",
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"spacegroup": 111
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{
"id": "mp-865359",
"created_at": "2022-09-04T14:39:11.797866Z",
"structure_string": "Tm2 Mg1 In1\n1.0\n0.000000 3.713162 3.713162\n3.713162 0.000000 3.713162\n3.713162 3.713162 0.000000\nTm Mg In\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Tm\n0.750000 0.750000 0.750000 Tm\n0.000000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 In\n",
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"spacegroup": 225
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{
"id": "mp-1218348",
"created_at": "2022-09-04T14:39:11.513021Z",
"structure_string": "Sr4 Cu2 Mo1 W1 O12\n1.0\n5.508300 0.000000 0.000000\n0.000000 5.508300 0.000000\n0.000000 0.000000 8.515967\nSr Cu Mo W O\n4 2 1 1 12\ndirect\n0.500000 0.000000 0.251052 Sr\n0.000000 0.500000 0.748948 Sr\n0.000000 0.500000 0.251052 Sr\n0.500000 0.000000 0.748948 Sr\n0.500000 0.500000 0.000000 Cu\n0.000000 0.000000 0.500000 Cu\n0.500000 0.500000 0.500000 Mo\n0.000000 0.000000 0.000000 W\n0.000000 0.000000 0.229358 O\n0.500000 0.500000 0.728920 O\n0.500000 0.500000 0.271080 O\n0.000000 0.000000 0.770642 O\n0.703472 0.789952 0.500000 O\n0.202906 0.290301 0.000000 O\n0.797094 0.709699 0.000000 O\n0.296528 0.210048 0.500000 O\n0.709699 0.202906 0.000000 O\n0.210048 0.703472 0.500000 O\n0.789952 0.296528 0.500000 O\n0.290301 0.797094 0.000000 O\n",
"nsites": 20,
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"formula_full": "Sr4 Cu2 Mo1 W1 O12",
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{
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"created_at": "2022-09-04T14:39:11.531449Z",
"structure_string": "Ca2 Si2\n1.0\n2.280016 -5.352669 0.000000\n2.280016 5.352669 0.000000\n0.000000 0.000000 3.901522\nCa Si\n2 2\ndirect\n0.138633 0.861367 0.250000 Ca\n0.861367 0.138633 0.750000 Ca\n0.430956 0.569044 0.250000 Si\n0.569044 0.430956 0.750000 Si\n",
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{
"id": "mp-1096395",
"created_at": "2022-09-04T14:39:11.549028Z",
"structure_string": "Li1 Mg1 Pb2\n1.0\n-5.603100 6.099543 8.680429\n5.603100 -6.099543 8.680429\n5.603100 6.099543 -8.680429\nLi Mg Pb\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Li\n0.000000 0.500000 0.500000 Mg\n0.000000 0.247882 0.247882 Pb\n0.000000 0.752118 0.752118 Pb\n",
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"volume": 1186.6614972037178,
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},
{
"id": "mp-28075",
"created_at": "2022-09-04T14:39:11.558409Z",
"structure_string": "K2 Ti2 O5\n1.0\n1.903486 5.762372 0.000000\n-1.903486 5.762372 0.000000\n0.000000 1.111730 6.638340\nK Ti O\n2 2 5\ndirect\n0.401296 0.401296 0.351894 K\n0.598704 0.598704 0.648106 K\n0.147379 0.147379 0.091827 Ti\n0.852621 0.852621 0.908173 Ti\n0.322097 0.322097 0.989161 O\n0.677903 0.677903 0.010839 O\n0.125662 0.125662 0.352613 O\n0.874338 0.874338 0.647387 O\n0.000000 0.000000 0.000000 O\n",
"nsites": 9,
"nelements": 3,
"elements": [
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"Ti",
"O"
],
"chemical_system": "K-O-Ti",
"density": 2.8954664635652017,
"density_atomic": 0.06180193076265594,
"volume": 145.62651828085419,
"volume_molar": 9.74425990528908,
"formula_full": "K2 Ti2 O5",
"formula_reduced": "K2Ti2O5",
"formula_anonymous": "A2B2C5",
"energy": -70.31260608000001,
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"updated_at": "2021-11-28T01:34:42.719000Z",
"spacegroup": 12
},
{
"id": "mp-776202",
"created_at": "2022-09-04T14:39:07.325210Z",
"structure_string": "Cr2 Fe3 Sb1 P6 O24\n1.0\n7.405792 -4.333160 0.000000\n7.405792 4.333160 0.000000\n4.870443 0.000000 7.064051\nCr Fe Sb P O\n2 3 1 6 24\ndirect\n0.995822 0.995822 0.995822 Cr\n0.501762 0.501762 0.501762 Cr\n0.853579 0.853579 0.853579 Fe\n0.643724 0.643724 0.643724 Fe\n0.355500 0.355500 0.355500 Fe\n0.143876 0.143876 0.143876 Sb\n0.253508 0.546745 0.950888 P\n0.745636 0.459970 0.049242 P\n0.459970 0.049242 0.745636 P\n0.049242 0.745636 0.459970 P\n0.950888 0.253508 0.546745 P\n0.546745 0.950888 0.253508 P\n0.899533 0.685104 0.485368 O\n0.685104 0.485368 0.899533 O\n0.940662 0.089749 0.739191 O\n0.485368 0.899533 0.685104 O\n0.990375 0.182794 0.388964 O\n0.753229 0.407019 0.556007 O\n0.739191 0.940662 0.089749 O\n0.556007 0.753229 0.407019 O\n0.818783 0.609910 0.008695 O\n0.407019 0.556007 0.753229 O\n0.911429 0.254347 0.068622 O\n0.609910 0.008695 0.818783 O\n0.388964 0.990375 0.182794 O\n0.089749 0.739191 0.940662 O\n0.592975 0.438064 0.252830 O\n0.182794 0.388964 0.990375 O\n0.438064 0.252830 0.592975 O\n0.254347 0.068622 0.911429 O\n0.252830 0.592975 0.438064 O\n0.008695 0.818783 0.609910 O\n0.497034 0.109064 0.319995 O\n0.068622 0.911429 0.254347 O\n0.319995 0.497034 0.109064 O\n0.109064 0.319995 0.497034 O\n",
"nsites": 36,
"nelements": 5,
"elements": [
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"Fe",
"Sb",
"P",
"O"
],
"chemical_system": "Cr-Fe-O-P-Sb",
"density": 3.527502698279455,
"density_atomic": 0.07940401145998474,
"volume": 453.3775981600378,
"volume_molar": 7.584176982084624,
"formula_full": "Cr2 Fe3 Sb1 P6 O24",
"formula_reduced": "Cr2Fe3Sb(PO4)6",
"formula_anonymous": "AB2C3D6E24",
"energy": -284.18524031000004,
"energy_per_atom": -7.894034453055557,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -256.93124031,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:34:32.452000Z",
"spacegroup": 146
}
]
}