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{
"id": "oqmd-1339215",
"created_at": "2022-09-04T15:46:00.850675Z",
"updated_at": "2022-09-04T15:46:00.850707Z",
"structure_string": "Tl40 Cd8\n1.0\n11.414675 0.000000 0.000000\n0.000000 11.414675 0.000000\n0.000000 0.000000 11.414675\nCd Tl\n8 40\ndirect\n0.790518 0.209482 0.209482 Cd\n0.209482 0.790518 0.209482 Cd\n0.340861 0.340861 0.340861 Cd\n0.659139 0.659139 0.340861 Cd\n0.659139 0.340861 0.659139 Cd\n0.340861 0.659139 0.659139 Cd\n0.209482 0.209482 0.790518 Cd\n0.790518 0.790518 0.790518 Cd\n0.222729 0.000000 0.000000 Tl\n0.777271 0.000000 0.000000 Tl\n0.000000 0.222729 0.000000 Tl\n0.000000 0.777271 0.000000 Tl\n0.292762 0.292762 0.054755 Tl\n0.707239 0.707239 0.054755 Tl\n0.500000 0.500000 0.139827 Tl\n0.527292 0.152834 0.152834 Tl\n0.847166 0.472708 0.152834 Tl\n0.152834 0.527292 0.152834 Tl\n0.472708 0.847166 0.152834 Tl\n0.000000 0.000000 0.222729 Tl\n0.292762 0.054755 0.292762 Tl\n0.054755 0.292762 0.292762 Tl\n0.945245 0.707239 0.292762 Tl\n0.707239 0.945245 0.292762 Tl\n0.626578 0.373422 0.373422 Tl\n0.373422 0.626578 0.373422 Tl\n0.847166 0.152834 0.472708 Tl\n0.152834 0.847166 0.472708 Tl\n0.500000 0.139827 0.500000 Tl\n0.139827 0.500000 0.500000 Tl\n0.860173 0.500000 0.500000 Tl\n0.500000 0.860173 0.500000 Tl\n0.152834 0.152834 0.527292 Tl\n0.847166 0.847166 0.527292 Tl\n0.373422 0.373422 0.626578 Tl\n0.626578 0.626578 0.626578 Tl\n0.707239 0.054755 0.707239 Tl\n0.945245 0.292762 0.707239 Tl\n0.054755 0.707239 0.707239 Tl\n0.292762 0.945245 0.707239 Tl\n0.000000 0.000000 0.777271 Tl\n0.472708 0.152834 0.847166 Tl\n0.152834 0.472708 0.847166 Tl\n0.847166 0.527292 0.847166 Tl\n0.527292 0.847166 0.847166 Tl\n0.500000 0.500000 0.860173 Tl\n0.707239 0.292762 0.945245 Tl\n0.292762 0.707239 0.945245 Tl\n",
"nsites": 48,
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"elements": [
"Cd",
"Tl"
],
"chemical_system": "Cd-Tl",
"density": 10.131806648899236,
"density_atomic": 0.03227383580872048,
"volume": 1487.2728573227191,
"volume_molar": 18.659513531926688,
"formula_full": "Tl40 Cd8",
"formula_reduced": "Tl5Cd",
"formula_anonymous": "AB5",
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"spacegroup": 215
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{
"id": "oqmd-652994",
"created_at": "2022-09-04T15:33:41.233729Z",
"updated_at": "2022-09-04T15:33:41.233758Z",
"structure_string": "Cu14 P24 S18 Cl14\n1.0\n16.671738 0.000004 -0.000002\n-8.335865 14.438151 -0.000002\n-0.000001 -0.000001 6.177551\nCl Cu P S\n14 14 24 18\ndirect\n0.333334 0.666667 0.100223 Cl\n0.851834 0.925915 0.141396 Cl\n0.074081 0.148166 0.141398 Cl\n0.074083 0.925920 0.141398 Cl\n0.468689 0.531337 0.413138 Cl\n0.062648 0.531312 0.413140 Cl\n0.468662 0.937353 0.413140 Cl\n0.666667 0.333334 0.600224 Cl\n0.148167 0.074082 0.641397 Cl\n0.925916 0.851834 0.641397 Cl\n0.925920 0.074083 0.641399 Cl\n0.531337 0.468689 0.913137 Cl\n0.531312 0.062648 0.913139 Cl\n0.937353 0.468662 0.913139 Cl\n0.920835 0.841666 0.018272 Cu\n0.158335 0.079168 0.018273 Cu\n0.920832 0.079165 0.018275 Cu\n0.455807 0.544199 0.045849 Cu\n0.088391 0.544194 0.045850 Cu\n0.455802 0.911610 0.045850 Cu\n0.333334 0.666666 0.469146 Cu\n0.841666 0.920835 0.518272 Cu\n0.079168 0.158335 0.518273 Cu\n0.079165 0.920832 0.518275 Cu\n0.544200 0.455807 0.545848 Cu\n0.544193 0.088391 0.545849 Cu\n0.911609 0.455802 0.545849 Cu\n0.666666 0.333334 0.969147 Cu\n0.739203 0.260782 0.115760 P\n0.521579 0.260798 0.115761 P\n0.739219 0.478421 0.115761 P\n0.298352 0.149180 0.142359 P\n0.850821 0.149172 0.142359 P\n0.850829 0.701649 0.142359 P\n0.832149 0.308136 0.410417 P\n0.475987 0.167851 0.410419 P\n0.691864 0.524014 0.410419 P\n0.475982 0.308136 0.410435 P\n0.691865 0.167848 0.410436 P\n0.832154 0.524019 0.410437 P\n0.260798 0.521579 0.615760 P\n0.260781 0.739202 0.615761 P\n0.478421 0.739219 0.615762 P\n0.149172 0.850820 0.642358 P\n0.149180 0.298352 0.642360 P\n0.701649 0.850828 0.642360 P\n0.167851 0.475987 0.910418 P\n0.308136 0.832149 0.910418 P\n0.524015 0.691865 0.910418 P\n0.308135 0.475982 0.910435 P\n0.167848 0.691865 0.910436 P\n0.524019 0.832154 0.910437 P\n0.929354 0.267817 0.336812 S\n0.338463 0.070646 0.336813 S\n0.732183 0.661538 0.336814 S\n0.338467 0.267833 0.336815 S\n0.732168 0.070636 0.336815 S\n0.929365 0.661534 0.336815 S\n0.203363 0.406715 0.410922 S\n0.203353 0.796637 0.410922 S\n0.593285 0.796648 0.410924 S\n0.070646 0.338463 0.836812 S\n0.267817 0.929354 0.836813 S\n0.661538 0.732183 0.836813 S\n0.267833 0.338467 0.836814 S\n0.070635 0.732168 0.836814 S\n0.661534 0.929365 0.836816 S\n0.406715 0.203363 0.910923 S\n0.796638 0.203353 0.910923 S\n0.796648 0.593285 0.910923 S\n",
"nsites": 70,
"nelements": 4,
"elements": [
"Cl",
"Cu",
"P",
"S"
],
"chemical_system": "Cl-Cu-P-S",
"density": 3.022403832768146,
"density_atomic": 0.047074875943522665,
"volume": 1486.9927662471462,
"volume_molar": 12.792685353488704,
"formula_full": "Cu14 P24 S18 Cl14",
"formula_reduced": "Cu7P12S9Cl7",
"formula_anonymous": "A7B7C9D12",
"formation_energy": -0.560859748799238,
"spacegroup": 186
},
{
"id": "oqmd-1206410",
"created_at": "2022-09-04T15:38:36.953052Z",
"updated_at": "2022-09-04T15:38:36.953080Z",
"structure_string": "Bi20 Te20 Pd2\n1.0\n8.814669 0.000000 0.000000\n0.000000 12.418342 0.000000\n0.000000 0.000000 13.582025\nBi Pd Te\n20 2 20\ndirect\n0.247382 0.000000 0.000000 Bi\n0.752618 0.000000 0.000000 Bi\n0.000000 0.295164 0.051737 Bi\n0.281789 0.632452 0.087186 Bi\n0.718211 0.632452 0.087186 Bi\n0.499999 0.344890 0.160435 Bi\n0.499999 0.844891 0.339565 Bi\n0.281789 0.132452 0.412814 Bi\n0.718211 0.132452 0.412814 Bi\n0.000000 0.795165 0.448263 Bi\n0.247382 0.499999 0.499999 Bi\n0.752618 0.499999 0.499999 Bi\n0.000000 0.204834 0.551737 Bi\n0.281789 0.867548 0.587186 Bi\n0.718211 0.867548 0.587186 Bi\n0.499999 0.155109 0.660435 Bi\n0.499999 0.655109 0.839564 Bi\n0.281789 0.367548 0.912814 Bi\n0.718211 0.367548 0.912814 Bi\n0.000000 0.704835 0.948263 Bi\n0.499999 0.499999 0.000000 Pd\n0.499999 0.000000 0.499999 Pd\n0.499999 0.849480 0.107788 Te\n0.000000 0.879549 0.115027 Te\n0.000000 0.510665 0.167413 Te\n0.257297 0.175226 0.175929 Te\n0.742702 0.175226 0.175929 Te\n0.257297 0.675226 0.324072 Te\n0.742702 0.675226 0.324072 Te\n0.000000 0.010664 0.332587 Te\n0.000000 0.379549 0.384972 Te\n0.499999 0.349479 0.392211 Te\n0.499999 0.650521 0.607789 Te\n0.000000 0.620451 0.615028 Te\n0.000000 0.989335 0.667413 Te\n0.257297 0.324773 0.675928 Te\n0.742702 0.324773 0.675928 Te\n0.257297 0.824774 0.824071 Te\n0.742702 0.824774 0.824071 Te\n0.000000 0.489334 0.832587 Te\n0.000000 0.120450 0.884971 Te\n0.499999 0.150521 0.892211 Te\n",
"nsites": 42,
"nelements": 3,
"elements": [
"Bi",
"Pd",
"Te"
],
"chemical_system": "Bi-Pd-Te",
"density": 7.756265689979402,
"density_atomic": 0.02824978455411519,
"volume": 1486.737002172351,
"volume_molar": 21.317475000434104,
"formula_full": "Bi20 Te20 Pd2",
"formula_reduced": "Bi10Te10Pd",
"formula_anonymous": "AB10C10",
"formation_energy": -0.0796844120634899,
"spacegroup": 55
},
{
"id": "oqmd-671132",
"created_at": "2022-09-04T15:33:35.432294Z",
"updated_at": "2022-09-04T15:33:35.432318Z",
"structure_string": "S56\n1.0\n15.511947 0.000000 0.020831\n0.000000 6.187417 0.000000\n-14.909437 0.000000 15.469554\nS\n56\ndirect\n0.791737 0.209045 0.014334 S\n0.942017 0.642837 0.053960 S\n0.959782 0.300618 0.071451 S\n0.752956 0.637693 0.081855 S\n0.773563 0.294546 0.096999 S\n0.534173 0.842427 0.105847 S\n0.554387 0.499603 0.111793 S\n0.472314 0.380186 0.144894 S\n0.028771 0.771044 0.168669 S\n0.249302 0.026686 0.170345 S\n0.275185 0.369245 0.181888 S\n0.904938 0.763603 0.188174 S\n0.398202 0.896932 0.211706 S\n0.702582 0.940989 0.214460 S\n0.297417 0.440987 0.285539 S\n0.601798 0.396930 0.288294 S\n0.095062 0.263603 0.311826 S\n0.724814 0.869243 0.318112 S\n0.750698 0.526685 0.329655 S\n0.971229 0.271044 0.331331 S\n0.527686 0.880186 0.355106 S\n0.445614 0.999603 0.388208 S\n0.465826 0.342427 0.394153 S\n0.226437 0.794545 0.403001 S\n0.247044 0.137694 0.418145 S\n0.040218 0.800617 0.428549 S\n0.057983 0.142837 0.446040 S\n0.208263 0.709044 0.485666 S\n0.791737 0.290955 0.514334 S\n0.942017 0.857162 0.553960 S\n0.959781 0.199382 0.571451 S\n0.752956 0.862307 0.581855 S\n0.773564 0.205454 0.597000 S\n0.534173 0.657573 0.605846 S\n0.554386 0.000396 0.611793 S\n0.472314 0.119813 0.644894 S\n0.028771 0.728957 0.668670 S\n0.249302 0.473314 0.670344 S\n0.275186 0.130757 0.681888 S\n0.904938 0.736396 0.688174 S\n0.398201 0.603069 0.711705 S\n0.702583 0.559012 0.714460 S\n0.297417 0.059012 0.785539 S\n0.601798 0.103070 0.788294 S\n0.095062 0.236398 0.811826 S\n0.724814 0.630758 0.818112 S\n0.750697 0.973316 0.829655 S\n0.971229 0.228955 0.831331 S\n0.527686 0.619813 0.855106 S\n0.445614 0.500396 0.888208 S\n0.465827 0.157573 0.894153 S\n0.226436 0.705456 0.903000 S\n0.247044 0.362308 0.918145 S\n0.040218 0.699381 0.928549 S\n0.057982 0.357162 0.946040 S\n0.208263 0.790955 0.985666 S\n",
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},
{
"id": "oqmd-107122",
"created_at": "2022-09-04T15:18:12.118427Z",
"updated_at": "2022-09-04T15:18:12.118454Z",
"structure_string": "Cs16 Ga22\n1.0\n-10.028206 0.000000 0.000000\n5.014103 -8.684681 0.000000\n5.014103 2.894893 17.068740\nCs Ga\n16 22\ndirect\n0.972740 0.655935 0.069451 Cs\n0.413516 0.316805 0.069451 Cs\n0.752646 0.096711 0.069451 Cs\n0.156261 0.078131 0.234392 Cs\n0.843738 0.421869 0.265608 Cs\n0.247354 0.844065 0.430549 Cs\n0.586484 0.403289 0.430549 Cs\n0.027260 0.183195 0.430549 Cs\n0.972740 0.816805 0.569451 Cs\n0.413516 0.596710 0.569451 Cs\n0.752646 0.155935 0.569451 Cs\n0.156261 0.578130 0.734392 Cs\n0.843739 0.921870 0.765608 Cs\n0.247354 0.903289 0.930549 Cs\n0.586484 0.683195 0.930549 Cs\n0.027259 0.344064 0.930549 Cs\n0.411869 0.705935 0.117804 Ga\n0.441384 0.975976 0.168686 Ga\n0.703278 0.727301 0.168686 Ga\n0.192710 0.465409 0.168686 Ga\n0.687872 0.937873 0.250000 Ga\n0.312128 0.750000 0.250000 Ga\n0.500000 0.562128 0.250000 Ga\n0.807290 0.772698 0.331314 Ga\n0.296722 0.524024 0.331314 Ga\n0.558615 0.034592 0.331314 Ga\n0.588131 0.794066 0.382196 Ga\n0.411869 0.205935 0.617804 Ga\n0.441385 0.965408 0.668686 Ga\n0.703278 0.475977 0.668686 Ga\n0.192710 0.227301 0.668686 Ga\n0.500000 0.437872 0.750000 Ga\n0.687872 0.250000 0.750000 Ga\n0.312128 0.062128 0.750000 Ga\n0.807290 0.534591 0.831314 Ga\n0.296723 0.272699 0.831314 Ga\n0.558616 0.024024 0.831314 Ga\n0.588131 0.294065 0.882196 Ga\n",
"nsites": 38,
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"elements": [
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],
"chemical_system": "Cs-Ga",
"density": 4.088822524263446,
"density_atomic": 0.025562599513508505,
"volume": 1486.5467801863804,
"volume_molar": 23.558405148966216,
"formula_full": "Cs16 Ga22",
"formula_reduced": "Cs8Ga11",
"formula_anonymous": "A8B11",
"formation_energy": -0.15607170631579,
"spacegroup": 167
},
{
"id": "oqmd-1340291",
"created_at": "2022-09-04T15:46:25.793423Z",
"updated_at": "2022-09-04T15:46:25.793449Z",
"structure_string": "Cd54 Ag17\n1.0\n-7.113984 7.117540 7.339250\n7.113984 -7.117540 7.339250\n7.113984 7.117540 -7.339250\nAg Cd\n17 54\ndirect\n0.335130 0.335130 0.000000 Ag\n0.664870 0.664870 0.000000 Ag\n0.328815 0.710550 0.039366 Ag\n0.212101 0.380175 0.168073 Ag\n0.787899 0.955972 0.168073 Ag\n0.196421 0.000000 0.196421 Ag\n0.463677 0.163857 0.299819 Ag\n0.135962 0.836143 0.299819 Ag\n0.671185 0.710550 0.381735 Ag\n0.000000 0.500000 0.500000 Ag\n0.328815 0.289450 0.618265 Ag\n0.864038 0.163857 0.700181 Ag\n0.536323 0.836143 0.700181 Ag\n0.803579 0.000000 0.803579 Ag\n0.212101 0.044028 0.831927 Ag\n0.787899 0.619825 0.831927 Ag\n0.671185 0.289450 0.960634 Ag\n0.705242 0.081116 0.002001 Cd\n0.920885 0.296759 0.002001 Cd\n0.516110 0.210663 0.081755 Cd\n0.871091 0.565645 0.081755 Cd\n0.266125 0.164477 0.101647 Cd\n0.937170 0.835523 0.101647 Cd\n0.615888 0.500000 0.115888 Cd\n0.000000 0.117060 0.117060 Cd\n0.590846 0.032230 0.189409 Cd\n0.157179 0.598563 0.189409 Cd\n0.402687 0.597610 0.194923 Cd\n0.597313 0.792236 0.194923 Cd\n0.827165 0.393398 0.220563 Cd\n0.387711 0.895232 0.282943 Cd\n0.516110 0.434355 0.305447 Cd\n0.871091 0.789337 0.305447 Cd\n0.897259 0.219275 0.322016 Cd\n0.102741 0.424758 0.322016 Cd\n0.079115 0.081116 0.375875 Cd\n0.294758 0.296759 0.375875 Cd\n0.719972 0.330811 0.389161 Cd\n0.058350 0.669189 0.389161 Cd\n0.827165 0.606602 0.433767 Cd\n0.842821 0.032230 0.441384 Cd\n0.409154 0.598563 0.441384 Cd\n0.387711 0.104768 0.492480 Cd\n0.649447 0.149447 0.500000 Cd\n0.350553 0.850553 0.500000 Cd\n0.612289 0.895232 0.507520 Cd\n0.590846 0.401437 0.558616 Cd\n0.157179 0.967770 0.558616 Cd\n0.172835 0.393398 0.566233 Cd\n0.941650 0.330811 0.610839 Cd\n0.280028 0.669189 0.610839 Cd\n0.705242 0.703241 0.624125 Cd\n0.920885 0.918884 0.624125 Cd\n0.897259 0.575242 0.677984 Cd\n0.102741 0.780725 0.677984 Cd\n0.128909 0.210663 0.694553 Cd\n0.483890 0.565645 0.694553 Cd\n0.612289 0.104768 0.717057 Cd\n0.172835 0.606602 0.779437 Cd\n0.402687 0.207764 0.805077 Cd\n0.597313 0.402390 0.805077 Cd\n0.842821 0.401437 0.810591 Cd\n0.409154 0.967770 0.810591 Cd\n0.000000 0.882940 0.882940 Cd\n0.384112 0.500000 0.884112 Cd\n0.062830 0.164477 0.898353 Cd\n0.733875 0.835523 0.898353 Cd\n0.128909 0.434355 0.918245 Cd\n0.483890 0.789337 0.918245 Cd\n0.079115 0.703241 0.997999 Cd\n0.294758 0.918884 0.997999 Cd\n",
"nsites": 71,
"nelements": 2,
"elements": [
"Ag",
"Cd"
],
"chemical_system": "Ag-Cd",
"density": 8.829558638021469,
"density_atomic": 0.047764350355990644,
"volume": 1486.4642661489715,
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"formula_full": "Cd54 Ag17",
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"formula_anonymous": "A17B54",
"formation_energy": -0.0261175286971831,
"spacegroup": 71
},
{
"id": "oqmd-645033",
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