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{
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{
"id": "mp-1093683",
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"structure_string": "Zn1 In1 Pd2\n1.0\n-5.004546 5.626837 7.949807\n5.004546 -5.626837 7.949807\n5.004546 5.626837 -7.949807\nZn In Pd\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Zn\n0.000000 0.500000 0.500000 In\n0.000000 0.245870 0.245870 Pd\n0.000000 0.754130 0.754130 Pd\n",
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{
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{
"id": "mp-1096163",
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{
"id": "mp-1097552",
"created_at": "2022-09-04T14:39:15.345317Z",
"structure_string": "La1 Sc1 Tl2\n1.0\n-5.953282 6.278715 9.014727\n5.953282 -6.278715 9.014727\n5.953282 6.278715 -9.014727\nLa Sc Tl\n1 1 2\ndirect\n0.000000 0.500000 0.500000 La\n0.000000 0.000000 0.000000 Sc\n0.000000 0.243005 0.243005 Tl\n0.000000 0.756995 0.756995 Tl\n",
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"spacegroup": 71
},
{
"id": "mp-1096068",
"created_at": "2022-09-04T14:41:17.774100Z",
"structure_string": "Sc1 Zn1 Hg2\n1.0\n-5.591471 6.034579 8.616294\n5.591471 -6.034579 8.616294\n5.591471 6.034579 -8.616294\nSc Zn Hg\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Sc\n0.000000 0.500000 0.500000 Zn\n0.000000 0.256556 0.256556 Hg\n0.000000 0.743444 0.743444 Hg\n",
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"formula_full": "Sc1 Zn1 Hg2",
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{
"id": "mp-1096709",
"created_at": "2022-09-04T14:42:06.021669Z",
"structure_string": "Cd2 Ag1 Pd1\n1.0\n-5.312973 5.763021 8.148505\n5.312973 -5.763021 8.148505\n5.312973 5.763021 -8.148505\nCd Ag Pd\n2 1 1\ndirect\n0.000000 0.245455 0.245455 Cd\n0.000000 0.754545 0.754545 Cd\n0.000000 0.500000 0.500000 Ag\n0.000000 0.000000 0.000000 Pd\n",
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"volume": 997.9889637943868,
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"formula_full": "Cd2 Ag1 Pd1",
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"updated_at": "2021-11-28T01:35:47.213000Z",
"spacegroup": 71
},
{
"id": "mp-1199209",
"created_at": "2022-09-04T14:41:50.513944Z",
"structure_string": "B12 H80 C12 N12\n1.0\n6.188589 0.000000 0.000000\n0.000000 18.332847 0.000000\n-2.388209 0.000000 10.466608\nB H C N\n12 80 12 12\ndirect\n0.681110 0.951107 0.695418 B\n0.318890 0.451107 0.804582 B\n0.318890 0.048893 0.304582 B\n0.681110 0.548893 0.195418 B\n0.812211 0.853643 0.535899 B\n0.187789 0.353643 0.964101 B\n0.187789 0.146357 0.464101 B\n0.812211 0.646357 0.035899 B\n0.600971 0.847079 0.294428 B\n0.399029 0.347079 0.205572 B\n0.399029 0.152921 0.705572 B\n0.600971 0.652921 0.794428 B\n0.492284 0.952660 0.627519 H\n0.507716 0.452660 0.872481 H\n0.507716 0.047340 0.372481 H\n0.492284 0.547340 0.127519 H\n0.796795 0.999268 0.664831 H\n0.203205 0.499268 0.835169 H\n0.203205 0.000732 0.335169 H\n0.796795 0.500732 0.164831 H\n0.674952 0.956117 0.808910 H\n0.325048 0.456117 0.691090 H\n0.325048 0.043883 0.191090 H\n0.674952 0.543883 0.308910 H\n0.693236 0.835298 0.705040 H\n0.306764 0.335298 0.794960 H\n0.306764 0.164702 0.294960 H\n0.693236 0.664702 0.205040 H\n0.880614 0.791151 0.537573 H\n0.119386 0.291151 0.962427 H\n0.119386 0.208849 0.462427 H\n0.880614 0.708849 0.037573 H\n0.938647 0.897530 0.504317 H\n0.061353 0.397530 0.995683 H\n0.061353 0.102470 0.495683 H\n0.938647 0.602470 0.004317 H\n0.511545 0.907855 0.446870 H\n0.488455 0.407855 0.053130 H\n0.488455 0.092145 0.553130 H\n0.511545 0.592145 0.946870 H\n0.708868 0.792538 0.285514 H\n0.291132 0.292538 0.214486 H\n0.291132 0.207462 0.714486 H\n0.708868 0.707462 0.785514 H\n0.417663 0.846710 0.223745 H\n0.582337 0.346710 0.276255 H\n0.582337 0.153290 0.776255 H\n0.417663 0.653290 0.723745 H\n0.879670 0.921837 0.319953 H\n0.120330 0.421837 0.180047 H\n0.120330 0.078163 0.680047 H\n0.879670 0.578163 0.819953 H\n0.640987 0.962463 0.264433 H\n0.359013 0.462463 0.235567 H\n0.359013 0.037537 0.735567 H\n0.640987 0.537537 0.764433 H\n0.123397 0.907267 0.735381 H\n0.876603 0.407267 0.764619 H\n0.876603 0.092733 0.264619 H\n0.123397 0.592733 0.235381 H\n0.001881 0.875640 0.862019 H\n0.998119 0.375640 0.637981 H\n0.998119 0.124360 0.137981 H\n0.001881 0.624360 0.362019 H\n0.079272 0.811934 0.752116 H\n0.920728 0.311934 0.747884 H\n0.920728 0.188066 0.247884 H\n0.079272 0.688066 0.252115 H\n0.387363 0.809524 0.559134 H\n0.612637 0.309524 0.940866 H\n0.612637 0.190476 0.440866 H\n0.387363 0.690476 0.059134 H\n0.488506 0.748060 0.455650 H\n0.511494 0.248060 0.044350 H\n0.511494 0.251940 0.544350 H\n0.488506 0.751940 0.955650 H\n0.261991 0.808009 0.392881 H\n0.738009 0.308009 0.107119 H\n0.738009 0.191991 0.607119 H\n0.261991 0.691991 0.892881 H\n0.863528 0.957765 0.103600 H\n0.136472 0.457765 0.396400 H\n0.136472 0.042235 0.896400 H\n0.863528 0.542235 0.603600 H\n0.605936 0.909573 0.056049 H\n0.394064 0.409573 0.443951 H\n0.394064 0.090427 0.943951 H\n0.605936 0.590427 0.556049 H\n0.855280 0.860173 0.113834 H\n0.144720 0.360173 0.386166 H\n0.144720 0.139827 0.886166 H\n0.855280 0.639827 0.613834 H\n0.012424 0.866521 0.762555 C\n0.987576 0.366521 0.737445 C\n0.987576 0.133479 0.237445 C\n0.012424 0.633479 0.262555 C\n0.419067 0.802501 0.463454 C\n0.580933 0.302501 0.036546 C\n0.580933 0.197499 0.536546 C\n0.419067 0.697499 0.963454 C\n0.766824 0.910963 0.123710 C\n0.233176 0.410963 0.376290 C\n0.233176 0.089037 0.876290 C\n0.766824 0.589037 0.623710 C\n0.790499 0.874322 0.676230 N\n0.209501 0.374322 0.823770 N\n0.209501 0.125678 0.323770 N\n0.790499 0.625678 0.176230 N\n0.580001 0.857360 0.437492 N\n0.419999 0.357360 0.062508 N\n0.419999 0.142640 0.562508 N\n0.580001 0.642640 0.937492 N\n0.730422 0.915711 0.255810 N\n0.269578 0.415711 0.244190 N\n0.269578 0.084289 0.744190 N\n0.730422 0.584289 0.755810 N\n",
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{
"id": "mp-1097494",
"created_at": "2022-09-04T14:45:20.502802Z",
"structure_string": "Mg1 Pd2 Pb1\n1.0\n-5.162783 5.879103 8.314215\n5.162783 -5.879103 8.314215\n5.162783 5.879103 -8.314215\nMg Pd Pb\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Mg\n0.000000 0.252112 0.252112 Pd\n0.000000 0.747888 0.747888 Pd\n0.000000 0.500000 0.500000 Pb\n",
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{
"id": "mp-1179586",
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"structure_string": "U2 Zn17\n1.0\n16.135115 9.261185 0.000000\n-16.135115 9.261185 0.000000\n0.000000 3.917777 12.065003\nU Zn\n2 17\ndirect\n0.655108 0.655108 0.353322 U\n0.344892 0.344892 0.646678 U\n0.198082 0.198082 0.094300 Zn\n0.801918 0.801918 0.905700 Zn\n0.500000 0.000000 0.500000 Zn\n0.000000 0.500000 0.500000 Zn\n0.500000 0.500000 0.500000 Zn\n0.296868 0.703132 0.000000 Zn\n0.703132 0.296868 0.000000 Zn\n0.998747 0.298418 0.413068 Zn\n0.001253 0.701582 0.586932 Zn\n0.701582 0.001253 0.586932 Zn\n0.298418 0.998747 0.413068 Zn\n0.794598 0.794598 0.134238 Zn\n0.286544 0.804504 0.160552 Zn\n0.804504 0.286544 0.160552 Zn\n0.205402 0.205402 0.865762 Zn\n0.713456 0.195496 0.839448 Zn\n0.195496 0.713456 0.839448 Zn\n",
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{
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"structure_string": "Mg4 B24 H112 C16 O8\n1.0\n7.348791 0.000000 0.000000\n0.000000 14.626160 0.000000\n0.000000 0.000000 16.674819\nMg B H C O\n4 24 112 16 8\ndirect\n0.711165 0.538391 0.611196 Mg\n0.288835 0.461609 0.111196 Mg\n0.711165 0.961609 0.111196 Mg\n0.288835 0.038391 0.611196 Mg\n0.677770 0.688331 0.532141 B\n0.322230 0.311669 0.032141 B\n0.677770 0.811669 0.032141 B\n0.322230 0.188331 0.532141 B\n0.472422 0.623944 0.526298 B\n0.527578 0.376056 0.026298 B\n0.472422 0.876056 0.026298 B\n0.527578 0.123944 0.526298 B\n0.586535 0.658367 0.436044 B\n0.413465 0.341633 0.936044 B\n0.586535 0.841633 0.936044 B\n0.413465 0.158367 0.436044 B\n0.937697 0.562042 0.726907 B\n0.062303 0.437958 0.226907 B\n0.937697 0.937958 0.226907 B\n0.062303 0.062042 0.726907 B\n0.719427 0.604837 0.753407 B\n0.280573 0.395163 0.253407 B\n0.719427 0.895163 0.253407 B\n0.280573 0.104837 0.753407 B\n0.914208 0.678394 0.760171 B\n0.085792 0.321606 0.260171 B\n0.914208 0.821606 0.260171 B\n0.085792 0.178394 0.760171 B\n0.812498 0.647995 0.557691 H\n0.187502 0.352005 0.057691 H\n0.812498 0.852005 0.057691 H\n0.187502 0.147995 0.557691 H\n0.655230 0.761541 0.563493 H\n0.344770 0.238459 0.063493 H\n0.655230 0.738459 0.063493 H\n0.344770 0.261541 0.563493 H\n0.743289 0.707880 0.463951 H\n0.256711 0.292120 0.963951 H\n0.743289 0.792120 0.963951 H\n0.256711 0.207880 0.463951 H\n0.480612 0.543827 0.548417 H\n0.519388 0.456173 0.048417 H\n0.480612 0.956173 0.048417 H\n0.519388 0.043827 0.548417 H\n0.344704 0.664079 0.554583 H\n0.655296 0.335921 0.054583 H\n0.344704 0.835921 0.054583 H\n0.655296 0.164079 0.554583 H\n0.423518 0.607451 0.454925 H\n0.576482 0.392549 0.954925 H\n0.423518 0.892549 0.954925 H\n0.576482 0.107451 0.454925 H\n0.664682 0.600373 0.397947 H\n0.335318 0.399627 0.897947 H\n0.664682 0.899627 0.897947 H\n0.335318 0.100373 0.397947 H\n0.515733 0.719356 0.398885 H\n0.484267 0.280644 0.898885 H\n0.515733 0.780644 0.898885 H\n0.484267 0.219356 0.398885 H\n0.962564 0.546769 0.655062 H\n0.037436 0.453231 0.155062 H\n0.962564 0.953231 0.155062 H\n0.037436 0.046769 0.655062 H\n0.985310 0.499756 0.769175 H\n0.014690 0.500244 0.269175 H\n0.985310 0.000244 0.269175 H\n0.014690 0.999756 0.769175 H\n0.063156 0.620478 0.734542 H\n0.936844 0.379522 0.234542 H\n0.063156 0.879522 0.234542 H\n0.936844 0.120478 0.734542 H\n0.611256 0.616134 0.697994 H\n0.388744 0.383866 0.197994 H\n0.611256 0.883866 0.197994 H\n0.388744 0.116134 0.697994 H\n0.654425 0.563270 0.808686 H\n0.345575 0.436730 0.308686 H\n0.654425 0.936730 0.308686 H\n0.345575 0.063270 0.808686 H\n0.723313 0.686884 0.777975 H\n0.276687 0.313116 0.277975 H\n0.723313 0.813116 0.277975 H\n0.276687 0.186884 0.777975 H\n0.928838 0.737554 0.710250 H\n0.071162 0.262446 0.210250 H\n0.928838 0.762446 0.210250 H\n0.071162 0.237554 0.710250 H\n0.972027 0.695655 0.826115 H\n0.027973 0.304345 0.326115 H\n0.972027 0.804345 0.326115 H\n0.027973 0.195655 0.826115 H\n0.090463 0.410445 0.489353 H\n0.909537 0.589555 0.989353 H\n0.090463 0.089555 0.989353 H\n0.909537 0.910445 0.489353 H\n0.084193 0.525795 0.526919 H\n0.915807 0.474205 0.026919 H\n0.084193 0.974205 0.026919 H\n0.915807 0.025795 0.526919 H\n0.997795 0.500692 0.428333 H\n0.002205 0.499308 0.928333 H\n0.997795 0.999308 0.928333 H\n0.002205 0.000692 0.428333 H\n0.720265 0.417719 0.415663 H\n0.279735 0.582281 0.915663 H\n0.720265 0.082281 0.915663 H\n0.279735 0.917719 0.415663 H\n0.609323 0.376841 0.505105 H\n0.390677 0.623159 0.005105 H\n0.609323 0.123159 0.005105 H\n0.390677 0.876841 0.505105 H\n0.821738 0.327711 0.474491 H\n0.178262 0.672289 0.974491 H\n0.821738 0.172289 0.974491 H\n0.178262 0.827711 0.474491 H\n0.707029 0.360745 0.756980 H\n0.292971 0.639255 0.256980 H\n0.707029 0.139255 0.256980 H\n0.292971 0.860745 0.756980 H\n0.814156 0.343541 0.661314 H\n0.185844 0.656459 0.161314 H\n0.814156 0.156459 0.161314 H\n0.185844 0.843541 0.661314 H\n0.604637 0.285904 0.683293 H\n0.395363 0.714096 0.183293 H\n0.604637 0.214096 0.183293 H\n0.395363 0.785904 0.683293 H\n0.335735 0.362695 0.682777 H\n0.664265 0.637305 0.182777 H\n0.335735 0.137305 0.182777 H\n0.664265 0.862695 0.682777 H\n0.327460 0.483450 0.663190 H\n0.672540 0.516550 0.163190 H\n0.327460 0.016550 0.163190 H\n0.672540 0.983450 0.663190 H\n0.412380 0.442804 0.757883 H\n0.587620 0.557196 0.257883 H\n0.412380 0.057196 0.257883 H\n0.587620 0.942804 0.757883 H\n0.013749 0.475060 0.490025 C\n0.986251 0.524940 0.990025 C\n0.013749 0.024940 0.990025 C\n0.986251 0.975060 0.490025 C\n0.740209 0.390789 0.476674 C\n0.259791 0.609211 0.976674 C\n0.740209 0.109211 0.976674 C\n0.259791 0.890789 0.476674 C\n0.684094 0.348813 0.692595 C\n0.315906 0.651187 0.192595 C\n0.684094 0.151187 0.192595 C\n0.315906 0.848813 0.692595 C\n0.402796 0.428776 0.693111 C\n0.597204 0.571224 0.193111 C\n0.402796 0.071224 0.193111 C\n0.597204 0.928776 0.693111 C\n0.836213 0.458056 0.524331 O\n0.163787 0.541944 0.024331 O\n0.836213 0.041944 0.024331 O\n0.163787 0.958056 0.524331 O\n0.583475 0.424624 0.658817 O\n0.416525 0.575376 0.158817 O\n0.583475 0.075376 0.158817 O\n0.416525 0.924624 0.658817 O\n",
"nsites": 164,
"nelements": 5,
"elements": [
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"B",
"H",
"C",
"O"
],
"chemical_system": "B-C-H-Mg-O",
"density": 0.7316876289231118,
"density_atomic": 0.09150324659142502,
"volume": 1792.2861331061101,
"volume_molar": 6.581341082781153,
"formula_full": "Mg4 B24 H112 C16 O8",
"formula_reduced": "MgB6H28(C2O)2",
"formula_anonymous": "AB2C4D6E28",
"energy": -775.1049750899999,
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"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -769.60897509,
"band_gap": 6.0823,
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"total_magnetization": 0.2749103,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:27.684000Z",
"spacegroup": 29
},
{
"id": "mp-1093789",
"created_at": "2022-09-04T14:42:39.511616Z",
"structure_string": "Al2 Cu1 Ir1\n1.0\n-4.749967 5.112400 7.228323\n4.749967 -5.112400 7.228323\n4.749967 5.112400 -7.228323\nAl Cu Ir\n2 1 1\ndirect\n0.000000 0.252771 0.252771 Al\n0.000000 0.747229 0.747229 Al\n0.000000 0.000000 0.000000 Cu\n0.000000 0.500000 0.500000 Ir\n",
"nsites": 4,
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"elements": [
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"Cu",
"Ir"
],
"chemical_system": "Al-Cu-Ir",
"density": 0.7325105916387715,
"density_atomic": 0.005697010639133883,
"volume": 702.1226136604373,
"volume_molar": 105.70703025605631,
"formula_full": "Al2 Cu1 Ir1",
"formula_reduced": "Al2CuIr",
"formula_anonymous": "ABC2",
"energy": -12.52063055,
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"updated_at": "2021-11-28T01:35:53.171000Z",
"spacegroup": 71
},
{
"id": "mp-1093950",
"created_at": "2022-09-04T14:48:29.165825Z",
"structure_string": "Y2 Co1 Ir1\n1.0\n-4.828884 5.973797 8.422753\n4.828884 -5.973797 8.422753\n4.828884 5.973797 -8.422753\nY Co Ir\n2 1 1\ndirect\n0.000000 0.243012 0.243012 Y\n0.000000 0.756988 0.756988 Y\n0.000000 0.000000 0.000000 Co\n0.000000 0.500000 0.500000 Ir\n",
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"elements": [
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],
"chemical_system": "Co-Ir-Y",
"density": 0.7329199157306338,
"density_atomic": 0.0041157472971929225,
"volume": 971.8769669673679,
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"formula_full": "Y2 Co1 Ir1",
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"total_magnetization": 2.98e-05,
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"updated_at": "2021-11-28T01:39:53.099000Z",
"spacegroup": 71
}
]
}