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{
"id": "mp-1106045",
"created_at": "2022-09-04T14:41:46.931611Z",
"structure_string": "Li4 H8 N4\n1.0\n3.650383 0.000000 0.000000\n0.000000 5.455225 0.000000\n0.000000 0.000000 6.235586\nLi H N\n4 8 4\ndirect\n0.012846 0.708661 0.626247 Li\n0.512846 0.791339 0.373753 Li\n0.487154 0.291339 0.126247 Li\n0.987154 0.208661 0.873753 Li\n0.479546 0.492757 0.766880 H\n0.979546 0.007243 0.233120 H\n0.020454 0.507243 0.266880 H\n0.520454 0.992757 0.733120 H\n0.564639 0.352356 0.544340 H\n0.064639 0.147644 0.455660 H\n0.935361 0.647644 0.044340 H\n0.435361 0.852356 0.955660 H\n0.019282 0.975955 0.394418 N\n0.519282 0.524045 0.605582 N\n0.480718 0.024045 0.894418 N\n0.980718 0.475955 0.105582 N\n",
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{
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"structure_string": "Mn10 Cd1 N8\n1.0\n8.162342 -0.321142 1.383184\n1.038820 3.676656 0.000000\n2.646517 -0.747760 7.684253\nMn Cd N\n10 1 8\ndirect\n0.396188 0.801906 0.811832 Mn\n0.603812 0.198094 0.188168 Mn\n0.078471 0.960764 0.750377 Mn\n0.921529 0.039236 0.249623 Mn\n0.627170 0.686414 0.389764 Mn\n0.372830 0.313586 0.610236 Mn\n0.834034 0.582983 0.001277 Mn\n0.165966 0.417017 0.998723 Mn\n0.412188 0.793906 0.108466 Mn\n0.587812 0.206094 0.891534 Mn\n0.000000 0.500000 0.500000 Cd\n0.195948 0.902026 0.058500 N\n0.804052 0.097974 0.941500 N\n0.361622 0.819189 0.597393 N\n0.638378 0.180811 0.402607 N\n0.607731 0.696134 0.840959 N\n0.392269 0.303866 0.159041 N\n0.904100 0.547951 0.199150 N\n0.095900 0.452049 0.800850 N\n",
"nsites": 19,
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"formula_full": "Mn10 Cd1 N8",
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"updated_at": "2021-11-28T01:35:21.515000Z",
"spacegroup": 12
},
{
"id": "mp-1120822",
"created_at": "2022-09-04T14:41:46.637762Z",
"structure_string": "Ti4 Zn4 Sn4 O16\n1.0\n3.115084 0.000000 0.000000\n0.000000 10.082016 0.000000\n0.000000 0.000000 11.707430\nTi Zn Sn O\n4 4 4 16\ndirect\n0.750000 0.184437 0.780237 Ti\n0.750000 0.315563 0.280237 Ti\n0.250000 0.815563 0.219763 Ti\n0.250000 0.684437 0.719763 Ti\n0.750000 0.481220 0.918911 Zn\n0.750000 0.018780 0.418911 Zn\n0.250000 0.518780 0.081089 Zn\n0.250000 0.981220 0.581089 Zn\n0.250000 0.350652 0.534217 Sn\n0.250000 0.149348 0.034217 Sn\n0.750000 0.649348 0.465783 Sn\n0.750000 0.850652 0.965783 Sn\n0.750000 0.309312 0.654666 O\n0.750000 0.190688 0.154666 O\n0.250000 0.690688 0.345334 O\n0.250000 0.809312 0.845334 O\n0.250000 0.087787 0.718864 O\n0.250000 0.412213 0.218864 O\n0.750000 0.912213 0.281136 O\n0.750000 0.587787 0.781136 O\n0.250000 0.275771 0.869466 O\n0.250000 0.224229 0.369466 O\n0.750000 0.724229 0.130534 O\n0.750000 0.775771 0.630534 O\n0.750000 0.063966 0.925361 O\n0.750000 0.436034 0.425361 O\n0.250000 0.936034 0.074639 O\n0.250000 0.563966 0.574639 O\n",
"nsites": 28,
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"formula_full": "Ti4 Zn4 Sn4 O16",
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"spacegroup": 62
},
{
"id": "mp-849381",
"created_at": "2022-09-04T14:41:46.984627Z",
"structure_string": "Fe10 O9 F11\n1.0\n4.735079 -0.114436 -0.012129\n-0.114642 4.736468 -0.004514\n-0.042994 -0.015280 15.653841\nFe O F\n10 9 11\ndirect\n0.008821 0.991139 0.992602 Fe\n0.005434 0.006411 0.200171 Fe\n0.979224 0.959883 0.407643 Fe\n0.053472 0.000216 0.601470 Fe\n0.023309 0.971869 0.798181 Fe\n0.504034 0.497628 0.102078 Fe\n0.474529 0.520080 0.496832 Fe\n0.514807 0.509351 0.291301 Fe\n0.480710 0.504428 0.695951 Fe\n0.474956 0.523916 0.914158 Fe\n0.189116 0.804997 0.497586 O\n0.196263 0.815491 0.701919 O\n0.190143 0.807058 0.898627 O\n0.298642 0.301547 0.005222 O\n0.303827 0.300362 0.202169 O\n0.313590 0.309801 0.589397 O\n0.699049 0.702208 0.005200 O\n0.709172 0.705354 0.199735 O\n0.678204 0.680672 0.395408 O\n0.196588 0.809115 0.102900 F\n0.188955 0.803429 0.300793 F\n0.285599 0.289485 0.393824 F\n0.298524 0.306363 0.808347 F\n0.710405 0.716152 0.592108 F\n0.691178 0.694531 0.806621 F\n0.811683 0.193962 0.102122 F\n0.800359 0.196643 0.497008 F\n0.806486 0.187572 0.301629 F\n0.799966 0.196367 0.896817 F\n0.812953 0.193968 0.702178 F\n",
"nsites": 30,
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"elements": [
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"chemical_system": "F-Fe-O",
"density": 4.313461069785511,
"density_atomic": 0.08550197239312275,
"volume": 350.86909880938623,
"volume_molar": 7.043277004548241,
"formula_full": "Fe10 O9 F11",
"formula_reduced": "Fe10O9F11",
"formula_anonymous": "A9B10C11",
"energy": -212.43607708,
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"updated_at": "2021-11-28T01:35:26.413000Z",
"spacegroup": 1
},
{
"id": "mp-777312",
"created_at": "2022-09-04T14:41:46.986626Z",
"structure_string": "Li4 Sn2 P4 H3 O16\n1.0\n4.945180 0.000000 0.000000\n-1.518707 8.003048 0.000000\n-0.223345 -0.152250 8.908622\nLi Sn P H O\n4 2 4 3 16\ndirect\n0.107076 0.684478 0.652404 Li\n0.404259 0.841784 0.125680 Li\n0.614343 0.154413 0.866212 Li\n0.877403 0.311270 0.345612 Li\n0.999010 0.505946 0.995649 Sn\n0.494695 0.994570 0.501322 Sn\n0.126947 0.274060 0.666227 P\n0.363779 0.230213 0.141657 P\n0.620043 0.774644 0.854632 P\n0.873951 0.722609 0.329981 P\n0.461214 0.491879 0.639872 H\n0.534302 0.514602 0.380434 H\n0.041219 0.022085 0.019656 H\n0.056296 0.795502 0.464788 O\n0.966146 0.305947 0.807514 O\n0.131784 0.331315 0.173202 O\n0.267340 0.461261 0.607041 O\n0.409885 0.672598 0.964283 O\n0.476682 0.797365 0.702382 O\n0.228017 0.047872 0.074156 O\n0.358459 0.178575 0.700440 O\n0.639912 0.815745 0.295497 O\n0.740665 0.943680 0.931747 O\n0.512177 0.196713 0.286872 O\n0.559385 0.316773 0.022264 O\n0.735580 0.532818 0.382706 O\n0.847901 0.666577 0.821786 O\n0.043340 0.694751 0.191557 O\n0.937076 0.201856 0.534527 O\n",
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"elements": [
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],
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"density": 3.052379654173232,
"density_atomic": 0.08225265783281788,
"volume": 352.57219358119426,
"volume_molar": 7.32151509588938,
"formula_full": "Li4 Sn2 P4 H3 O16",
"formula_reduced": "Li4Sn2P4H3O16",
"formula_anonymous": "A2B3C4D4E16",
"energy": -193.93016249,
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"spacegroup": 1
},
{
"id": "mp-1032412",
"created_at": "2022-09-04T14:41:46.740199Z",
"structure_string": "Rb1 Mg6 Fe1 O8\n1.0\n8.936914 -0.000000 -0.000000\n-0.000000 4.473128 0.000000\n0.000000 0.000000 4.473128\nRb Mg Fe O\n1 6 1 8\ndirect\n0.000000 0.500000 0.500000 Rb\n0.500000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.264591 0.000000 0.500000 Mg\n0.735409 -0.000000 0.500000 Mg\n0.264591 0.500000 0.000000 Mg\n0.735409 0.500000 -0.000000 Mg\n0.000000 0.000000 0.000000 Fe\n0.249483 -0.000000 -0.000000 O\n0.750517 0.000000 0.000000 O\n0.281414 0.500000 0.500000 O\n0.718586 0.500000 0.500000 O\n0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.000000 O\n0.500000 0.500000 0.000000 O\n",
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"volume_molar": 6.730404249538576,
"formula_full": "Rb1 Mg6 Fe1 O8",
"formula_reduced": "RbMg6FeO8",
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"energy": -95.71528791,
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"spacegroup": 123
},
{
"id": "mp-1245662",
"created_at": "2022-09-04T14:41:46.741781Z",
"structure_string": "Ti2 Co8 N8\n1.0\n4.872174 -0.038562 -0.066350\n1.783021 4.671291 -0.035889\n1.221395 1.987323 7.275899\nTi Co N\n2 8 8\ndirect\n0.713998 0.868260 0.780227 Ti\n0.286002 0.131740 0.219773 Ti\n0.762874 0.597877 0.216864 Co\n0.237126 0.402123 0.783136 Co\n0.748313 0.272583 0.955190 Co\n0.251687 0.727417 0.044810 Co\n0.746356 0.454954 0.598492 Co\n0.253644 0.545046 0.401508 Co\n0.253852 0.953325 0.598884 Co\n0.746148 0.046675 0.401116 Co\n0.989124 0.715823 0.582921 N\n0.010876 0.284177 0.417079 N\n0.846729 0.860041 0.013603 N\n0.153271 0.139959 0.986397 N\n0.454633 0.629912 0.813128 N\n0.545367 0.370088 0.186872 N\n0.515027 0.787472 0.405626 N\n0.484972 0.212528 0.594374 N\n",
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"formula_full": "Ti2 Co8 N8",
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{
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"structure_string": "K1 Na2 Ti1 F6\n1.0\n0.000000 4.450453 4.450453\n4.450453 0.000000 4.450453\n4.450453 4.450453 0.000000\nK Na Ti F\n1 2 1 6\ndirect\n0.500000 0.500000 0.500000 K\n0.750000 0.750000 0.750000 Na\n0.250000 0.250000 0.250000 Na\n0.000000 0.000000 0.000000 Ti\n0.778840 0.221160 0.221160 F\n0.221160 0.221160 0.778840 F\n0.221160 0.778840 0.778840 F\n0.221160 0.778840 0.221160 F\n0.778840 0.221160 0.778840 F\n0.778840 0.778840 0.221160 F\n",
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],
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"volume": 176.29607867426625,
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"formula_full": "K1 Na2 Ti1 F6",
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"energy": -54.07040466,
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{
"id": "mp-1211340",
"created_at": "2022-09-04T14:41:46.973429Z",
"structure_string": "Li24 Tm4 B12 O36\n1.0\n16.466858 0.000000 0.000000\n0.000000 6.651732 0.000000\n0.000000 1.928857 6.948557\nLi Tm B O\n24 4 12 36\ndirect\n0.966954 0.945686 0.193425 Li\n0.033046 0.054314 0.806575 Li\n0.466954 0.554314 0.806575 Li\n0.533046 0.445686 0.193425 Li\n0.555552 0.902564 0.634577 Li\n0.444448 0.097436 0.365423 Li\n0.055552 0.597436 0.365423 Li\n0.944448 0.402564 0.634577 Li\n0.473599 0.827593 0.043726 Li\n0.526401 0.172407 0.956274 Li\n0.973599 0.672407 0.956274 Li\n0.026401 0.327593 0.043726 Li\n0.707429 0.864130 0.787304 Li\n0.292571 0.135870 0.212696 Li\n0.207429 0.635870 0.212696 Li\n0.792571 0.364130 0.787304 Li\n0.796313 0.958534 0.071141 Li\n0.203687 0.041466 0.928859 Li\n0.296313 0.541466 0.928859 Li\n0.703687 0.458534 0.071141 Li\n0.994279 0.821497 0.574052 Li\n0.005721 0.178503 0.425948 Li\n0.494279 0.678503 0.425948 Li\n0.505721 0.321497 0.574052 Li\n0.690428 0.653703 0.422994 Tm\n0.309572 0.346297 0.577006 Tm\n0.190428 0.846297 0.577006 Tm\n0.809572 0.153703 0.422994 Tm\n0.879000 0.001835 0.786246 B\n0.121000 0.998165 0.213754 B\n0.379000 0.498165 0.213754 B\n0.621000 0.501835 0.786246 B\n0.617640 0.812478 0.062685 B\n0.382360 0.187522 0.937315 B\n0.117640 0.687522 0.937315 B\n0.882360 0.312478 0.062685 B\n0.864143 0.661925 0.416970 B\n0.135857 0.338075 0.583030 B\n0.364143 0.838075 0.583030 B\n0.635857 0.161925 0.416970 B\n0.946627 0.675836 0.409599 O\n0.053373 0.324164 0.590401 O\n0.446627 0.824164 0.590401 O\n0.553373 0.175836 0.409599 O\n0.700846 0.771654 0.084480 O\n0.299154 0.228346 0.915520 O\n0.200846 0.728346 0.915520 O\n0.799154 0.271654 0.084480 O\n0.813542 0.836066 0.363205 O\n0.186458 0.163934 0.636795 O\n0.313542 0.663934 0.636795 O\n0.686458 0.336066 0.363205 O\n0.570781 0.728091 0.226185 O\n0.429219 0.271909 0.773815 O\n0.070781 0.771909 0.773815 O\n0.929219 0.228091 0.226185 O\n0.412958 0.584968 0.037074 O\n0.587042 0.415032 0.962926 O\n0.912958 0.915032 0.962926 O\n0.087042 0.084968 0.037074 O\n0.581434 0.924341 0.894552 O\n0.418566 0.075659 0.105448 O\n0.081434 0.575659 0.105448 O\n0.918566 0.424341 0.894552 O\n0.425380 0.453169 0.381729 O\n0.574620 0.546831 0.618271 O\n0.925380 0.046831 0.618271 O\n0.074620 0.953169 0.381729 O\n0.674741 0.969310 0.489241 O\n0.325259 0.030690 0.510759 O\n0.174741 0.530690 0.510759 O\n0.825259 0.469310 0.489241 O\n0.202582 0.941595 0.239767 O\n0.797418 0.058405 0.760233 O\n0.702582 0.558405 0.760233 O\n0.297418 0.441595 0.239767 O\n",
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