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{
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{
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"updated_at": "2021-11-28T01:35:07.760000Z",
"spacegroup": 166
},
{
"id": "mp-1045637",
"created_at": "2022-09-04T14:40:41.507484Z",
"structure_string": "Al1 Cu3 Bi4 O12\n1.0\n-4.103006 4.103006 4.103006\n4.103006 -4.103006 4.103006\n4.103006 4.103006 -4.103006\nAl Cu Bi O\n1 3 4 12\ndirect\n0.000000 0.000000 0.000000 Al\n0.000000 0.500000 0.500000 Cu\n0.500000 0.500000 0.000000 Cu\n0.500000 0.000000 0.500000 Cu\n0.500000 0.000000 0.000000 Bi\n0.500000 0.500000 0.500000 Bi\n0.000000 0.500000 0.000000 Bi\n0.000000 0.000000 0.500000 Bi\n0.325949 0.844078 0.170027 O\n0.674051 0.155922 0.829973 O\n0.674051 0.844078 0.518129 O\n0.829973 0.674051 0.155922 O\n0.844078 0.170027 0.325949 O\n0.155922 0.481871 0.325949 O\n0.481871 0.325949 0.155922 O\n0.155922 0.829973 0.674051 O\n0.325949 0.155922 0.481871 O\n0.170027 0.325949 0.844078 O\n0.844078 0.518129 0.674051 O\n0.518129 0.674051 0.844078 O\n",
"nsites": 20,
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"elements": [
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],
"chemical_system": "Al-Bi-Cu-O",
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"formula_full": "Al1 Cu3 Bi4 O12",
"formula_reduced": "AlCu3(BiO3)4",
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},
{
"id": "mp-22678",
"created_at": "2022-09-04T14:40:41.508707Z",
"structure_string": "Ce4 Sb2\n1.0\n-2.229035 2.229035 8.685072\n2.229035 -2.229035 8.685072\n2.229035 2.229035 -8.685072\nCe Sb\n4 2\ndirect\n0.174720 0.174720 0.000000 Ce\n0.825280 0.825280 0.000000 Ce\n0.500000 0.000000 0.500000 Ce\n0.000000 0.500000 0.500000 Ce\n0.638714 0.638714 0.000000 Sb\n0.361286 0.361286 0.000000 Sb\n",
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"formula_full": "Ce4 Sb2",
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{
"id": "mp-1224546",
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"structure_string": "Hf18 B4 Mo6\n1.0\n4.196844 -7.269148 0.000000\n4.196844 7.269148 0.000000\n0.000000 0.000000 8.459377\nHf B Mo\n18 4 6\ndirect\n0.200789 0.799211 0.945026 Hf\n0.200789 0.401578 0.945026 Hf\n0.598422 0.799211 0.945026 Hf\n0.799211 0.200789 0.054974 Hf\n0.799211 0.598422 0.054974 Hf\n0.401578 0.200789 0.054974 Hf\n0.799211 0.200789 0.445026 Hf\n0.799211 0.598422 0.445026 Hf\n0.401578 0.200789 0.445026 Hf\n0.200789 0.799211 0.554974 Hf\n0.200789 0.401578 0.554974 Hf\n0.598422 0.799211 0.554974 Hf\n0.540628 0.459372 0.750000 Hf\n0.540628 0.081255 0.750000 Hf\n0.918745 0.459372 0.750000 Hf\n0.459372 0.540628 0.250000 Hf\n0.459372 0.918745 0.250000 Hf\n0.081255 0.540628 0.250000 Hf\n0.000000 0.000000 0.000000 B\n0.000000 0.000000 0.500000 B\n0.333333 0.666667 0.750000 B\n0.666667 0.333333 0.250000 B\n0.891773 0.108227 0.750000 Mo\n0.891773 0.783546 0.750000 Mo\n0.216454 0.108227 0.750000 Mo\n0.108227 0.891773 0.250000 Mo\n0.108227 0.216454 0.250000 Mo\n0.783546 0.891773 0.250000 Mo\n",
"nsites": 28,
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"elements": [
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],
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"density": 12.327253766954316,
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"volume": 516.1485521377006,
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"formula_full": "Hf18 B4 Mo6",
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"updated_at": "2021-11-28T01:35:07.725000Z",
"spacegroup": 194
},
{
"id": "mp-1222768",
"created_at": "2022-09-04T14:40:41.518544Z",
"structure_string": "La1 Y1 Mn2 Si2\n1.0\n4.167272 0.000000 0.000000\n0.000000 4.167272 0.000000\n0.000000 0.000000 6.676994\nLa Y Mn Si\n1 1 2 2\ndirect\n0.500000 0.500000 0.320324 La\n0.000000 0.000000 0.697304 Y\n0.500000 0.000000 0.994620 Mn\n0.000000 0.500000 0.994620 Mn\n0.500000 0.500000 0.828748 Si\n0.000000 0.000000 0.164384 Si\n",
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],
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"updated_at": "2021-11-28T01:35:07.247000Z",
"spacegroup": 99
},
{
"id": "mp-1210288",
"created_at": "2022-09-04T14:40:41.535901Z",
"structure_string": "Na6 Mo2 O8\n1.0\n5.664210 0.000000 0.000000\n0.000000 6.216811 0.000000\n0.000000 0.000000 7.465880\nNa Mo O\n6 2 8\ndirect\n0.504166 0.828171 0.255804 Na\n0.004166 0.171829 0.244196 Na\n0.004166 0.171829 0.755804 Na\n0.504166 0.828171 0.744196 Na\n0.499743 0.340816 0.000000 Na\n0.999743 0.659184 0.500000 Na\n0.014503 0.675212 0.000000 Mo\n0.514503 0.324788 0.500000 Mo\n0.920168 0.804648 0.215358 O\n0.420168 0.195352 0.284642 O\n0.420168 0.195352 0.715358 O\n0.920168 0.804648 0.784642 O\n0.344427 0.692026 0.000000 O\n0.844427 0.307974 0.500000 O\n0.905560 0.390085 0.000000 O\n0.405560 0.609916 0.500000 O\n",
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],
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"density": 2.8916783001525386,
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"formula_full": "Na6 Mo2 O8",
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{
"id": "mp-6748",
"created_at": "2022-09-04T14:40:41.536928Z",
"structure_string": "Cs4 Ti2 Si12 O30\n1.0\n3.818985 6.594783 0.000000\n-3.818985 6.594783 0.000000\n0.000000 4.202017 14.877371\nCs Ti Si O\n4 2 12 30\ndirect\n0.855101 0.580744 0.306558 Cs\n0.580744 0.855101 0.806558 Cs\n0.112710 0.371249 0.981194 Cs\n0.371249 0.112710 0.481194 Cs\n0.702902 0.221273 0.900557 Ti\n0.221273 0.702902 0.400557 Ti\n0.588851 0.451834 0.539597 Si\n0.451834 0.588851 0.039597 Si\n0.018550 0.345068 0.740659 Si\n0.345068 0.018550 0.240659 Si\n0.866416 0.628985 0.553328 Si\n0.628985 0.866416 0.053328 Si\n0.361151 0.470211 0.743667 Si\n0.470211 0.361151 0.243667 Si\n0.980693 0.918450 0.062597 Si\n0.918450 0.980693 0.562597 Si\n0.065814 0.933561 0.749554 Si\n0.933561 0.065814 0.249554 Si\n0.567398 0.054848 0.973280 O\n0.054848 0.567398 0.473280 O\n0.516852 0.312448 0.812718 O\n0.312448 0.516852 0.312718 O\n0.902706 0.975672 0.839378 O\n0.975672 0.902706 0.339378 O\n0.510042 0.457008 0.960785 O\n0.457008 0.510042 0.460785 O\n0.788069 0.225925 0.530539 O\n0.225925 0.788069 0.030539 O\n0.843241 0.372804 0.825871 O\n0.372804 0.843241 0.325871 O\n0.154778 0.102955 0.722931 O\n0.102955 0.154778 0.222931 O\n0.673576 0.619259 0.527875 O\n0.619259 0.673576 0.027875 O\n0.923987 0.480770 0.648685 O\n0.480770 0.923987 0.148685 O\n0.882279 0.124989 0.994037 O\n0.124989 0.882279 0.494037 O\n0.709097 0.270866 0.258920 O\n0.270866 0.709097 0.758920 O\n0.443764 0.460001 0.139217 O\n0.460001 0.443764 0.639217 O\n0.947822 0.960192 0.165769 O\n0.960192 0.947822 0.665769 O\n0.774317 0.868714 0.570049 O\n0.868714 0.774317 0.070049 O\n0.420666 0.167432 0.262794 O\n0.167432 0.420666 0.762794 O\n",
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"volume": 749.3844053782549,
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"formula_full": "Cs4 Ti2 Si12 O30",
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{
"id": "mp-1076611",
"created_at": "2022-09-04T14:40:41.558876Z",
"structure_string": "La3 Sm1 Cr2 Fe2 O12\n1.0\n3.932030 0.000000 0.000000\n0.000000 7.864477 0.000000\n0.000000 0.000000 7.865437\nLa Sm Cr Fe O\n3 1 2 2 12\ndirect\n0.500000 0.000000 0.251221 La\n0.500000 0.000000 0.748832 La\n0.500000 0.500000 0.748810 La\n0.500000 0.500000 0.251305 Sm\n0.000000 0.749548 0.499601 Cr\n0.000000 0.250452 0.499601 Cr\n0.000000 0.749303 0.000719 Fe\n0.000000 0.250697 0.000719 Fe\n0.000000 0.000000 0.000256 O\n0.000000 0.000000 0.499828 O\n0.000000 0.500000 0.002713 O\n0.000000 0.500000 0.496830 O\n0.000000 0.747112 0.251140 O\n0.000000 0.749796 0.748830 O\n0.000000 0.252888 0.251140 O\n0.000000 0.250204 0.748830 O\n0.500000 0.748557 0.001513 O\n0.500000 0.748303 0.498299 O\n0.500000 0.251443 0.001513 O\n0.500000 0.251697 0.498299 O\n",
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"formula_full": "La3 Sm1 Cr2 Fe2 O12",
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{
"id": "mp-1516331",
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"structure_string": "Sr1 Dy1 Ni4 O12\n1.0\n3.770179 -3.835246 0.000000\n3.770179 3.835246 0.000000\n0.000000 0.000000 7.593852\nSr Dy Ni O\n1 1 4 12\ndirect\n-0.000000 -0.000000 0.000000 Sr\n0.500000 0.500000 0.500000 Dy\n-0.000000 0.500000 0.249748 Ni\n-0.000000 0.500000 0.750252 Ni\n0.500000 -0.000000 0.249748 Ni\n0.500000 -0.000000 0.750252 Ni\n0.253245 0.253245 0.265676 O\n0.253245 0.253245 0.734324 O\n0.746755 0.746755 0.265676 O\n0.746755 0.746755 0.734324 O\n0.723320 0.276680 0.270794 O\n0.723320 0.276680 0.729206 O\n0.276680 0.723320 0.729206 O\n0.276680 0.723320 0.270794 O\n-0.000000 0.500000 0.000000 O\n-0.000000 0.500000 0.500000 O\n0.500000 -0.000000 0.000000 O\n0.500000 -0.000000 0.500000 O\n",
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{
"id": "mp-686094",
"created_at": "2022-09-04T14:40:41.647765Z",
"structure_string": "Ti36 Cu12 S72\n1.0\n6.113977 -0.000172 3.530844\n2.037826 5.764340 3.530851\n0.039785 0.028205 63.486284\nTi Cu S\n36 12 72\ndirect\n0.002187 0.497090 0.055956 Ti\n0.497091 0.002186 0.055956 Ti\n0.495837 0.495835 0.001391 Ti\n0.007455 0.499601 0.165933 Ti\n0.497090 0.497089 0.055956 Ti\n0.499600 0.007454 0.165933 Ti\n0.500740 0.500738 0.110862 Ti\n0.009383 0.496911 0.277425 Ti\n0.499610 0.499612 0.165929 Ti\n0.496912 0.009381 0.277425 Ti\n0.497108 0.497112 0.223180 Ti\n0.006288 0.499690 0.388258 Ti\n0.496855 0.496855 0.277424 Ti\n0.499690 0.006287 0.388258 Ti\n0.496855 0.496853 0.334383 Ti\n0.999892 0.500112 0.499987 Ti\n0.499693 0.499694 0.388259 Ti\n0.500112 0.999892 0.499986 Ti\n0.500003 0.500002 0.444454 Ti\n0.000017 0.499978 0.611115 Ti\n0.500137 0.500137 0.499991 Ti\n0.499979 0.000016 0.611114 Ti\n0.499946 0.499946 0.555570 Ti\n-0.000089 0.500007 0.722230 Ti\n0.499971 0.499971 0.611113 Ti\n0.500006 -0.000088 0.722230 Ti\n0.500050 0.500049 0.666648 Ti\n0.002946 0.497351 0.833598 Ti\n0.500006 0.500007 0.722226 Ti\n0.497350 0.002947 0.833598 Ti\n0.500041 0.500040 0.777757 Ti\n0.009571 0.496789 0.944095 Ti\n0.497309 0.497308 0.833600 Ti\n0.496790 0.009571 0.944095 Ti\n0.496725 0.496725 0.889984 Ti\n0.496765 0.496765 0.944101 Ti\n0.125044 0.125046 0.458321 Cu\n0.875052 0.875051 0.208305 Cu\n0.124948 0.124948 0.569464 Cu\n0.875094 0.875087 0.319411 Cu\n0.124969 0.124973 0.680571 Cu\n0.875181 0.875178 0.430488 Cu\n0.124973 0.124973 0.791685 Cu\n0.875007 0.874999 0.541662 Cu\n0.875011 0.875010 0.652773 Cu\n0.875003 0.874997 0.763879 Cu\n0.874861 0.874861 0.875028 Cu\n0.874869 0.874870 0.986150 Cu\n0.255111 0.255112 0.028187 S\n0.254649 0.254648 0.081799 S\n0.255059 0.736119 0.028194 S\n0.736122 0.255056 0.028193 S\n0.254094 0.254087 0.139514 S\n0.264626 0.745571 0.082699 S\n0.254622 0.254614 0.192912 S\n0.745572 0.264627 0.082699 S\n0.254035 0.736185 0.139526 S\n0.745171 0.745169 0.029383 S\n0.745485 0.745486 0.082710 S\n0.736183 0.254029 0.139526 S\n0.254462 0.254474 0.250503 S\n0.265035 0.744567 0.193986 S\n0.254398 0.254401 0.304105 S\n0.744561 0.265038 0.193986 S\n0.254439 0.736527 0.250513 S\n0.744650 0.744658 0.140652 S\n0.744519 0.744524 0.193990 S\n0.736525 0.254443 0.250513 S\n0.254211 0.254210 0.361692 S\n0.265329 0.744824 0.305006 S\n0.254628 0.254627 0.415134 S\n0.744827 0.265325 0.305006 S\n0.254224 0.736356 0.361700 S\n0.744749 0.744746 0.251744 S\n0.744773 0.744769 0.305013 S\n0.736353 0.254221 0.361701 S\n0.264968 0.744615 0.416193 S\n0.254792 0.254793 0.472748 S\n0.744612 0.264970 0.416193 S\n0.254775 0.254772 0.526183 S\n0.744957 0.744963 0.362778 S\n0.254805 0.735700 0.472751 S\n0.744634 0.744638 0.416197 S\n0.735699 0.254804 0.472751 S\n0.254713 0.254713 0.583874 S\n0.264338 0.745215 0.527245 S\n0.254702 0.735689 0.583877 S\n0.745211 0.264337 0.527245 S\n0.254722 0.254725 0.637310 S\n0.745193 0.745192 0.473820 S\n0.745263 0.745266 0.527236 S\n0.735688 0.254702 0.583877 S\n0.264215 0.745281 0.638360 S\n0.254691 0.254693 0.694979 S\n0.745278 0.264218 0.638360 S\n0.254784 0.254785 0.748407 S\n0.254728 0.735794 0.694971 S\n0.745203 0.745205 0.584930 S\n0.745298 0.745297 0.638358 S\n0.735795 0.254727 0.694971 S\n0.264202 0.745263 0.749472 S\n0.254982 0.254980 0.806009 S\n0.254730 0.254728 0.859543 S\n0.745261 0.264205 0.749472 S\n0.255015 0.735948 0.806007 S\n0.745269 0.745270 0.696029 S\n0.745267 0.745264 0.749472 S\n0.735948 0.255014 0.806007 S\n0.264998 0.745479 0.860450 S\n0.254577 0.254577 0.917141 S\n0.745483 0.264994 0.860450 S\n0.254565 0.254566 0.970717 S\n0.745027 0.745028 0.807212 S\n0.254563 0.736580 0.917146 S\n0.745454 0.745452 0.860454 S\n0.736581 0.254562 0.917146 S\n0.265732 0.745081 0.971570 S\n0.745080 0.265733 0.971570 S\n0.744867 0.744867 0.918369 S\n0.744992 0.744992 0.971585 S\n",
"nsites": 120,
"nelements": 3,
"elements": [
"Ti",
"Cu",
"S"
],
"chemical_system": "Cu-S-Ti",
"density": 3.5601292395239934,
"density_atomic": 0.0536611112653254,
"volume": 2236.256334809475,
"volume_molar": 11.22254201972029,
"formula_full": "Ti36 Cu12 S72",
"formula_reduced": "Ti3CuS6",
"formula_anonymous": "AB3C6",
"energy": -809.70369223,
"energy_per_atom": -6.747530768583333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -773.48769223,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 3.1906221,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:06.898000Z",
"spacegroup": 156
},
{
"id": "mp-1246673",
"created_at": "2022-09-04T14:40:41.534636Z",
"structure_string": "Ba6 Ir4 N8\n1.0\n7.740026 -0.108779 -0.145038\n-5.984889 7.647966 0.000000\n-0.212796 -0.166523 5.824014\nBa Ir N\n6 4 8\ndirect\n0.241282 0.968390 0.059626 Ba\n0.758718 0.727108 0.440374 Ba\n0.758718 0.031610 0.940374 Ba\n0.241282 0.272892 0.559626 Ba\n0.000000 0.587405 0.750000 Ba\n0.000000 0.412595 0.250000 Ba\n0.527326 0.145838 0.581381 Ir\n0.472674 0.618514 0.918619 Ir\n0.472674 0.854162 0.418619 Ir\n0.527326 0.381486 0.081381 Ir\n0.235028 0.927579 0.553177 N\n0.764972 0.692551 0.946823 N\n0.764972 0.072421 0.446823 N\n0.235028 0.307449 0.053177 N\n0.638015 0.267077 0.908681 N\n0.361985 0.629061 0.591319 N\n0.361985 0.732923 0.091319 N\n0.638015 0.370939 0.408681 N\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Ba",
"Ir",
"N"
],
"chemical_system": "Ba-Ir-N",
"density": 8.312294314922845,
"density_atomic": 0.05285055915639148,
"volume": 340.582962362531,
"volume_molar": 11.394658554471912,
"formula_full": "Ba6 Ir4 N8",
"formula_reduced": "Ba3(IrN2)2",
"formula_anonymous": "A2B3C4",
"energy": -117.12212764,
"energy_per_atom": -6.506784868888889,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -114.23412764,
"band_gap": 0.0,
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"is_magnetic": false,
"total_magnetization": 0.0012432,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:03.401000Z",
"spacegroup": 15
}
]
}