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{
"id": "mp-1778",
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{
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{
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"structure_string": "Al2 H2 O4\n1.0\n3.821487 0.000000 0.000000\n0.000000 3.898958 0.000000\n0.000000 0.000000 3.908316\nAl H O\n2 2 4\ndirect\n0.000000 0.776179 0.238651 Al\n0.000000 0.276179 0.761349 Al\n0.500000 0.556659 0.450416 H\n0.500000 0.056659 0.549584 H\n0.000000 0.769196 0.753962 O\n0.500000 0.255966 0.717681 O\n0.500000 0.755966 0.282319 O\n0.000000 0.269196 0.246038 O\n",
"nsites": 8,
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"density": 3.4211717627246645,
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"formula_full": "Al2 H2 O4",
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"spacegroup": 26
},
{
"id": "mp-1023953",
"created_at": "2022-09-04T14:47:23.065088Z",
"structure_string": "Mo2 Se2 S2\n1.0\n1.628045 -2.819857 0.000000\n1.628045 2.819857 0.000000\n0.000000 0.000000 22.986058\nMo Se S\n2 2 2\ndirect\n0.000000 0.000000 0.150436 Mo\n0.333333 0.666667 0.451442 Mo\n0.000000 0.000000 0.525313 Se\n0.000000 0.000000 0.377546 Se\n0.333333 0.666667 0.083283 S\n0.333333 0.666667 0.217585 S\n",
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"spacegroup": 156
},
{
"id": "mp-1233666",
"created_at": "2022-09-04T14:47:24.252108Z",
"structure_string": "Ba6 Mg1 Sc2 C2 O6 F14\n1.0\n6.385310 0.115635 -0.135080\n0.203521 9.039473 -1.181227\n-0.203521 0.226674 9.113507\nBa Mg Sc C O F\n6 1 2 2 6 14\ndirect\n0.275153 0.873124 0.619972 Ba\n0.781887 0.610178 0.844503 Ba\n0.275153 0.380028 0.126876 Ba\n0.793890 0.106662 0.893338 Ba\n0.323271 0.931527 0.068473 Ba\n0.781887 0.155497 0.389822 Ba\n0.958292 0.750785 0.249215 Mg\n0.268460 0.285965 0.714035 Sc\n0.512942 0.686070 0.313930 Sc\n0.232986 0.481087 0.518913 C\n0.686127 0.508650 0.491350 C\n0.230943 0.576841 0.423159 O\n0.642658 0.648802 0.535260 O\n0.235625 0.521420 0.660715 O\n0.235625 0.339285 0.478580 O\n0.767761 0.420836 0.579164 O\n0.642658 0.464740 0.351198 O\n0.556862 0.163543 0.138305 F\n0.286366 0.126512 0.873488 F\n0.818822 0.885467 0.114533 F\n0.556862 0.861695 0.836457 F\n0.503140 0.136316 0.631120 F\n0.494534 0.638904 0.091125 F\n0.038436 0.360081 0.864281 F\n0.503140 0.368880 0.863684 F\n0.038436 0.135719 0.639919 F\n0.986549 0.904668 0.415038 F\n0.040017 0.850970 0.839518 F\n0.040017 0.160482 0.149030 F\n0.986549 0.584962 0.095332 F\n0.494534 0.908875 0.361096 F\n",
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"elements": [
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"C",
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"density": 4.170016568096642,
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"formula_full": "Ba6 Mg1 Sc2 C2 O6 F14",
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"spacegroup": 8
},
{
"id": "mp-1234729",
"created_at": "2022-09-04T14:47:20.928474Z",
"structure_string": "Mg1 Al4 H12 O12\n1.0\n-4.675817 2.983021 4.480347\n5.499057 -2.577809 5.529528\n4.181162 2.079988 -5.942737\nMg Al H O\n1 4 12 12\ndirect\n0.698587 0.785357 0.668734 Mg\n0.423152 0.905086 0.261867 Al\n0.498756 0.149713 0.665906 Al\n0.995558 0.599442 0.620613 Al\n0.049914 0.310581 0.363975 Al\n0.921573 0.937590 0.511674 H\n0.900110 0.951468 0.165319 H\n0.639514 0.504915 0.919572 H\n0.446474 0.516487 0.127354 H\n0.177854 0.671053 0.457612 H\n0.881358 0.288828 0.568138 H\n0.338372 0.191642 0.248449 H\n0.709006 0.784119 0.913857 H\n0.447626 0.945281 0.950384 H\n0.451059 0.207680 0.965977 H\n0.136791 0.364295 0.106131 H\n0.885927 0.581385 0.881567 H\n0.826383 0.938947 0.559091 O\n0.063415 0.085383 0.370157 O\n0.516560 0.407043 0.717057 O\n0.571635 0.538924 0.329753 O\n0.033603 0.557818 0.400596 O\n0.045132 0.386980 0.628101 O\n0.487799 0.151233 0.386284 O\n0.416183 0.900209 0.496678 O\n0.342293 0.848475 0.946888 O\n0.576772 0.163564 0.976395 O\n0.978054 0.271090 0.053741 O\n0.024224 0.666451 0.903881 O\n",
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"formula_full": "Mg1 Al4 H12 O12",
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"spacegroup": 1
},
{
"id": "mp-768199",
"created_at": "2022-09-04T14:47:23.600369Z",
"structure_string": "Li12 Sb4 S12\n1.0\n8.295702 0.000000 0.000000\n0.000000 8.295702 0.000000\n0.000000 0.000000 8.295702\nLi Sb S\n12 4 12\ndirect\n0.019086 0.019086 0.019086 Li\n0.209627 0.290373 0.709627 Li\n0.215025 0.715025 0.784975 Li\n0.284975 0.284975 0.284975 Li\n0.290373 0.709627 0.209627 Li\n0.480914 0.980914 0.519086 Li\n0.519086 0.480914 0.980914 Li\n0.709627 0.209627 0.290373 Li\n0.715025 0.784975 0.215025 Li\n0.784975 0.215025 0.715025 Li\n0.790373 0.790373 0.790373 Li\n0.980914 0.519086 0.480914 Li\n0.039192 0.960808 0.460808 Sb\n0.460808 0.039192 0.960808 Sb\n0.539192 0.539192 0.539192 Sb\n0.960808 0.460808 0.039192 Sb\n0.998492 0.245420 0.383319 S\n0.116681 0.001508 0.745420 S\n0.245420 0.383319 0.998492 S\n0.254580 0.616681 0.498492 S\n0.383319 0.998492 0.245420 S\n0.501508 0.754580 0.883319 S\n0.498492 0.254580 0.616681 S\n0.616681 0.498492 0.254580 S\n0.745420 0.116681 0.001508 S\n0.754580 0.883319 0.501508 S\n0.883319 0.501508 0.754580 S\n0.001508 0.745420 0.116681 S\n",
"nsites": 28,
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"elements": [
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{
"id": "mp-686526",
"created_at": "2022-09-04T14:47:28.729315Z",
"structure_string": "Na4 Ca4 Al4 Si8 O28\n1.0\n7.642438 0.000000 0.000000\n0.000000 7.642438 0.000000\n0.000000 0.000000 9.715669\nNa Ca Al Si O\n4 4 4 8 28\ndirect\n0.359856 0.140144 0.480871 Na\n0.640144 0.859856 0.480871 Na\n0.140144 0.640144 0.519129 Na\n0.859856 0.359856 0.519129 Na\n0.861905 0.361905 0.027844 Ca\n0.138095 0.638095 0.027844 Ca\n0.361905 0.138095 0.972156 Ca\n0.638095 0.861905 0.972156 Ca\n0.000000 0.000000 0.000000 Al\n0.500000 0.500000 0.000000 Al\n0.000000 0.000000 0.500000 Al\n0.500000 0.500000 0.500000 Al\n0.648933 0.148933 0.685487 Si\n0.351067 0.851067 0.685487 Si\n0.149113 0.350887 0.801513 Si\n0.850887 0.649113 0.801513 Si\n0.649113 0.149113 0.198487 Si\n0.350887 0.850887 0.198487 Si\n0.148933 0.351067 0.314513 Si\n0.851067 0.648933 0.314513 Si\n0.500000 0.000000 0.147260 O\n0.177680 0.921433 0.103992 O\n0.421433 0.677680 0.103992 O\n0.822320 0.078567 0.103992 O\n0.578567 0.322320 0.103992 O\n0.148295 0.351705 0.146732 O\n0.851705 0.648295 0.146732 O\n0.662802 0.162802 0.357234 O\n0.337198 0.837198 0.357234 O\n0.916990 0.832422 0.386882 O\n0.667578 0.583010 0.386882 O\n0.332422 0.416990 0.386882 O\n0.083010 0.167578 0.386882 O\n0.000000 0.500000 0.357989 O\n0.500000 0.000000 0.642011 O\n0.167578 0.916990 0.613118 O\n0.416990 0.667578 0.613118 O\n0.832422 0.083010 0.613118 O\n0.583010 0.332422 0.613118 O\n0.162802 0.337198 0.642766 O\n0.837198 0.662802 0.642766 O\n0.648295 0.148295 0.853268 O\n0.351705 0.851705 0.853268 O\n0.921433 0.822320 0.896008 O\n0.677680 0.578567 0.896008 O\n0.322320 0.421433 0.896008 O\n0.078567 0.177680 0.896008 O\n0.000000 0.500000 0.852740 O\n",
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"formula_full": "Na4 Ca4 Al4 Si8 O28",
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{
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"created_at": "2022-09-04T14:47:23.953637Z",
"structure_string": "Si8 O16\n1.0\n5.007623 0.000000 0.000000\n0.000000 8.734118 0.000000\n0.000000 5.622378 8.283020\nSi O\n8 16\ndirect\n0.887104 0.875023 0.294372 Si\n0.763651 0.625390 0.669554 Si\n0.736349 0.625390 0.169554 Si\n0.612896 0.875023 0.794372 Si\n0.112896 0.124977 0.705628 Si\n0.263651 0.374610 0.830446 Si\n0.236349 0.374610 0.330446 Si\n0.387104 0.124977 0.205628 Si\n0.350954 0.287294 0.015787 O\n0.149046 0.287294 0.515787 O\n0.516227 0.484195 0.712193 O\n0.171912 0.209624 0.811324 O\n0.806546 0.050783 0.738222 O\n0.983773 0.484195 0.212193 O\n0.306546 0.949217 0.761778 O\n0.193454 0.949217 0.261778 O\n0.671912 0.790376 0.688676 O\n0.649046 0.712706 0.984213 O\n0.016227 0.515805 0.787807 O\n0.850954 0.712706 0.484213 O\n0.828088 0.790376 0.188676 O\n0.483773 0.515805 0.287807 O\n0.328088 0.209624 0.311324 O\n0.693454 0.050783 0.238222 O\n",
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{
"id": "mp-1026463",
"created_at": "2022-09-04T14:47:22.180096Z",
"structure_string": "Hf1 Mg14 B1\n1.0\n6.353455 0.225894 0.000000\n-2.981098 5.163413 0.000000\n0.000000 0.000000 10.101420\nHf Mg B\n1 14 1\ndirect\n0.126405 0.813202 0.125000 Hf\n0.155927 0.327963 0.625000 Mg\n0.164835 0.832417 0.625000 Mg\n0.611557 0.320060 0.125000 Mg\n0.662229 0.326406 0.625000 Mg\n0.611557 0.791496 0.125000 Mg\n0.662229 0.835822 0.625000 Mg\n0.338387 0.167098 0.369823 Mg\n0.338387 0.167098 0.880177 Mg\n0.338387 0.671290 0.369823 Mg\n0.338387 0.671290 0.880177 Mg\n0.884458 0.192229 0.326076 Mg\n0.884458 0.192229 0.923924 Mg\n0.835697 0.667849 0.377728 Mg\n0.835697 0.667849 0.872272 Mg\n0.211404 0.355701 0.125000 B\n",
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}