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{
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{
"id": "mp-1102433",
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"structure_string": "Mg4 F8\n1.0\n3.397602 0.000000 0.000000\n0.000000 5.271534 0.000000\n0.000000 0.000000 6.744474\nMg F\n4 8\ndirect\n0.250000 0.263012 0.084578 Mg\n0.250000 0.763012 0.415422 Mg\n0.750000 0.736988 0.915422 Mg\n0.750000 0.236988 0.584578 Mg\n0.250000 0.875578 0.099947 F\n0.250000 0.375578 0.400053 F\n0.750000 0.124422 0.900053 F\n0.750000 0.624422 0.599947 F\n0.250000 0.514243 0.858618 F\n0.250000 0.014243 0.641382 F\n0.750000 0.485757 0.141382 F\n0.750000 0.985757 0.358618 F\n",
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{
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"updated_at": "2021-11-28T01:38:13.996000Z",
"spacegroup": 8
},
{
"id": "mp-1225893",
"created_at": "2022-09-04T14:41:18.738038Z",
"structure_string": "Cs1 H1 F2\n1.0\n3.965816 0.000000 0.000000\n0.000000 3.965816 0.000000\n0.000000 0.000000 5.249397\nCs H F\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Cs\n0.000000 0.000000 0.000000 H\n0.000000 0.000000 0.219874 F\n0.000000 0.000000 0.780126 F\n",
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"elements": [
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"formula_full": "Cs1 H1 F2",
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"spacegroup": 123
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{
"id": "mp-1209032",
"created_at": "2022-09-04T14:40:58.875357Z",
"structure_string": "Si2 H28 O12 F12\n1.0\n-5.447004 0.000000 1.905441\n0.062881 0.000000 -6.213619\n0.000000 -14.022425 0.000000\nSi H O F\n2 28 12 12\ndirect\n0.000000 0.000000 0.000000 Si\n0.000000 0.500000 0.500000 Si\n0.881527 0.997254 0.288911 H\n0.118473 0.002746 0.711089 H\n0.118473 0.502746 0.788911 H\n0.881527 0.497254 0.211089 H\n0.438377 0.572645 0.849064 H\n0.561623 0.427355 0.150936 H\n0.561623 0.927355 0.349064 H\n0.438377 0.072645 0.650936 H\n0.720962 0.995789 0.558417 H\n0.279038 0.004211 0.441583 H\n0.279038 0.504211 0.058417 H\n0.720962 0.495789 0.941583 H\n0.806485 0.879311 0.687001 H\n0.193515 0.120689 0.312999 H\n0.193515 0.620689 0.187001 H\n0.806485 0.379311 0.812999 H\n0.318657 0.768411 0.862379 H\n0.681343 0.231589 0.137621 H\n0.681343 0.731589 0.362379 H\n0.318657 0.268411 0.637621 H\n0.506375 0.762044 0.588862 H\n0.493625 0.237956 0.411138 H\n0.493625 0.737956 0.088862 H\n0.506375 0.262044 0.911138 H\n0.897174 0.921025 0.799503 H\n0.102826 0.078975 0.200497 H\n0.102826 0.578975 0.299503 H\n0.897174 0.421025 0.700497 H\n0.941901 0.877829 0.734524 O\n0.058099 0.122171 0.265476 O\n0.058099 0.622171 0.234524 O\n0.941901 0.377829 0.765476 O\n0.617079 0.912638 0.611937 O\n0.382921 0.087362 0.388063 O\n0.382921 0.587362 0.111937 O\n0.617079 0.412638 0.888063 O\n0.338810 0.655295 0.816863 O\n0.661190 0.344705 0.183137 O\n0.661190 0.844705 0.316863 O\n0.338810 0.155295 0.683137 O\n0.243394 0.993786 0.928369 F\n0.756606 0.006214 0.071631 F\n0.756606 0.506214 0.428369 F\n0.243394 0.493786 0.571631 F\n0.811967 0.956998 0.901529 F\n0.188033 0.043002 0.098471 F\n0.188033 0.543002 0.401529 F\n0.811967 0.456998 0.598471 F\n0.913484 0.210306 0.483645 F\n0.086516 0.789694 0.516355 F\n0.086516 0.289694 0.983645 F\n0.913484 0.710306 0.016355 F\n",
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"elements": [
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"density": 1.770966917538656,
"density_atomic": 0.1141848493003823,
"volume": 472.9173820420255,
"volume_molar": 5.274027856495877,
"formula_full": "Si2 H28 O12 F12",
"formula_reduced": "SiH14(OF)6",
"formula_anonymous": "AB6C6D14",
"energy": -285.02333526,
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"updated_at": "2021-11-28T01:35:10.086000Z",
"spacegroup": 14
},
{
"id": "mp-1210466",
"created_at": "2022-09-04T14:43:07.602353Z",
"structure_string": "Na4 Mg2 Sc2 F14\n1.0\n-3.695121 3.808353 5.297696\n3.695121 -3.808353 5.297696\n3.695121 3.808353 -5.297696\nNa Mg Sc F\n4 2 2 14\ndirect\n0.500000 0.500000 0.000000 Na\n0.000000 0.000000 0.000000 Na\n0.000000 0.500000 0.000000 Na\n0.000000 0.000000 0.500000 Na\n0.500000 0.500000 0.500000 Mg\n0.500000 0.000000 0.000000 Mg\n0.000000 0.500000 0.500000 Sc\n0.500000 0.000000 0.500000 Sc\n0.861456 0.596528 0.264928 F\n0.168401 0.903472 0.264928 F\n0.183005 0.823252 0.771319 F\n0.448068 0.676748 0.359753 F\n0.448068 0.088315 0.771319 F\n0.183005 0.411685 0.359753 F\n0.816995 0.588315 0.640247 F\n0.551932 0.911685 0.228681 F\n0.551932 0.323252 0.640247 F\n0.816995 0.176748 0.228681 F\n0.420506 0.250000 0.170506 F\n0.138544 0.403472 0.735072 F\n0.831599 0.096528 0.735072 F\n0.579494 0.750000 0.829494 F\n",
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"elements": [
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{
"id": "mp-709432",
"created_at": "2022-09-04T14:44:16.976434Z",
"structure_string": "Na4 H12 C16 S16 O48 F48\n1.0\n-8.274232 8.274232 8.274232\n8.274232 -8.274232 8.274232\n8.274232 8.274232 -8.274232\nNa H C S O F\n4 12 16 16 48 48\ndirect\n0.500000 0.000000 0.725827 Na\n0.000000 0.725827 0.500000 Na\n0.725827 0.500000 0.000000 Na\n0.774173 0.774173 0.774173 Na\n0.350542 0.285640 0.898397 H\n0.935098 0.149458 0.047855 H\n0.214360 0.564902 0.612757 H\n0.149458 0.047855 0.935098 H\n0.564902 0.612757 0.214360 H\n0.285640 0.898397 0.350542 H\n0.612757 0.214360 0.564902 H\n0.898397 0.350542 0.285640 H\n0.047855 0.935098 0.149458 H\n0.887243 0.452145 0.601603 H\n0.601603 0.887243 0.452145 H\n0.452145 0.601603 0.887243 H\n0.492715 0.221228 0.059971 C\n0.728514 0.007285 0.067257 C\n0.278772 0.771486 0.838743 C\n0.007285 0.067257 0.728514 C\n0.771486 0.838743 0.278772 C\n0.221228 0.059971 0.492715 C\n0.838743 0.278772 0.771486 C\n0.059971 0.492715 0.221228 C\n0.067257 0.728514 0.007285 C\n0.661257 0.432743 0.440029 C\n0.440029 0.661257 0.432743 C\n0.432743 0.440029 0.661257 C\n0.244805 0.500000 0.000000 C\n0.255195 0.255195 0.255195 C\n0.000000 0.244805 0.500000 C\n0.500000 0.000000 0.244805 C\n0.478185 0.230791 0.929060 S\n0.752607 0.021815 0.950875 S\n0.269209 0.747393 0.698269 S\n0.021815 0.950875 0.752607 S\n0.747393 0.698268 0.269209 S\n0.230791 0.929060 0.478185 S\n0.698268 0.269209 0.747393 S\n0.929060 0.478185 0.230791 S\n0.950875 0.752607 0.021815 S\n0.801731 0.549125 0.570940 S\n0.570940 0.801732 0.549125 S\n0.549125 0.570940 0.801732 S\n0.376094 0.500000 0.000000 S\n0.123906 0.123906 0.123906 S\n0.000000 0.376094 0.500000 S\n0.500000 0.000000 0.376094 S\n0.562933 0.345025 0.968192 O\n0.782092 0.937067 0.905259 O\n0.154975 0.717908 0.623167 O\n0.937067 0.905259 0.782092 O\n0.717908 0.623167 0.154975 O\n0.345025 0.968192 0.562933 O\n0.623167 0.154975 0.717908 O\n0.968192 0.562933 0.345025 O\n0.905259 0.782092 0.937067 O\n0.876833 0.594741 0.531808 O\n0.531808 0.876833 0.594741 O\n0.594741 0.531808 0.876833 O\n0.355450 0.211191 0.876966 O\n0.855742 0.144550 0.021516 O\n0.288809 0.644258 0.665775 O\n0.144550 0.021516 0.855742 O\n0.644258 0.665775 0.288809 O\n0.211191 0.876966 0.355450 O\n0.665775 0.288809 0.644258 O\n0.876966 0.355450 0.211192 O\n0.021516 0.855742 0.144550 O\n0.834225 0.478484 0.623034 O\n0.623034 0.834225 0.478484 O\n0.478484 0.623034 0.834225 O\n0.478774 0.134221 0.856351 O\n0.655447 0.021226 0.877577 O\n0.365779 0.844553 0.722130 O\n0.021226 0.877577 0.655447 O\n0.844553 0.722130 0.365779 O\n0.134221 0.856351 0.478774 O\n0.722130 0.365779 0.844553 O\n0.856351 0.478774 0.134221 O\n0.877577 0.655447 0.021226 O\n0.777870 0.622423 0.643649 O\n0.643649 0.777870 0.622423 O\n0.622423 0.643649 0.777870 O\n0.446950 0.523933 0.115054 O\n0.076984 0.053050 0.168104 O\n0.976067 0.423016 0.591120 O\n0.053050 0.168104 0.076984 O\n0.423016 0.591120 0.976067 O\n0.523933 0.115054 0.446950 O\n0.591120 0.976067 0.423016 O\n0.115054 0.446950 0.523933 O\n0.168104 0.076984 0.053050 O\n0.908880 0.331896 0.384946 O\n0.384946 0.908880 0.331896 O\n0.331896 0.384946 0.908880 O\n0.413650 0.117009 0.029526 F\n0.703359 0.086350 0.115876 F\n0.382991 0.796641 0.912517 F\n0.086350 0.115876 0.703359 F\n0.796641 0.912517 0.382991 F\n0.117009 0.029526 0.413650 F\n0.912517 0.382991 0.796641 F\n0.029526 0.413650 0.117009 F\n0.115876 0.703359 0.086350 F\n0.587483 0.384124 0.470474 F\n0.470474 0.587483 0.384124 F\n0.384124 0.470474 0.587483 F\n0.476854 0.301518 0.123986 F\n0.824663 0.023146 0.147132 F\n0.198482 0.675337 0.822468 F\n0.023146 0.147132 0.824663 F\n0.675337 0.822468 0.198482 F\n0.301518 0.123986 0.476854 F\n0.822468 0.198482 0.675337 F\n0.123986 0.476854 0.301518 F\n0.147132 0.824663 0.023146 F\n0.677532 0.352868 0.376014 F\n0.376014 0.677532 0.352868 F\n0.352868 0.376014 0.677532 F\n0.597789 0.239290 0.121598 F\n0.641501 0.902211 0.023808 F\n0.260710 0.858499 0.882307 F\n0.902211 0.023808 0.641501 F\n0.858499 0.882307 0.260710 F\n0.239290 0.121598 0.597789 F\n0.882307 0.260710 0.858499 F\n0.121598 0.597789 0.239290 F\n0.023808 0.641501 0.902211 F\n0.617693 0.476192 0.378402 F\n0.378402 0.617693 0.476192 F\n0.476192 0.378402 0.617693 F\n0.273892 0.602442 0.082057 F\n0.328550 0.226108 0.308165 F\n0.897558 0.171450 0.479615 F\n0.226108 0.308165 0.328550 F\n0.171450 0.479615 0.897558 F\n0.602442 0.082057 0.273892 F\n0.479615 0.897558 0.171450 F\n0.082057 0.273892 0.602442 F\n0.308165 0.328550 0.226108 F\n0.020385 0.191835 0.417943 F\n0.417943 0.020385 0.191835 F\n0.191835 0.417943 0.020385 F\n",
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"formula_full": "Na4 H12 C16 S16 O48 F48",
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{
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{
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{
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{
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"structure_string": "K1 Na1 Mg2 F6\n1.0\n0.000000 4.007551 4.007551\n4.007551 0.000000 4.007551\n4.007551 4.007551 0.000000\nK Na Mg F\n1 1 2 6\ndirect\n0.000000 0.000000 0.000000 K\n0.500000 0.500000 0.500000 Na\n0.250000 0.250000 0.250000 Mg\n0.750000 0.750000 0.750000 Mg\n0.500000 0.500000 0.000000 F\n0.000000 0.000000 0.500000 F\n0.500000 0.000000 0.500000 F\n0.000000 0.500000 0.000000 F\n0.000000 0.500000 0.500000 F\n0.500000 0.000000 0.000000 F\n",
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}