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{
"id": "mp-16623",
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{
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"structure_string": "Sr4 Ga8 Si8 O32\n1.0\n9.617659 0.000000 0.000000\n0.000000 8.504310 0.000000\n0.000000 0.109001 9.134958\nSr Ga Si O\n4 8 8 32\ndirect\n0.085435 0.748536 0.389006 Sr\n0.585435 0.251464 0.110994 Sr\n0.914565 0.251464 0.610994 Sr\n0.414565 0.748536 0.889006 Sr\n0.309500 0.426931 0.554421 Ga\n0.809500 0.573069 0.945579 Ga\n0.690500 0.573069 0.445579 Ga\n0.190500 0.426931 0.054421 Ga\n0.075959 0.930077 0.774070 Ga\n0.575959 0.069923 0.725930 Ga\n0.924041 0.069923 0.225930 Ga\n0.424041 0.930077 0.274070 Ga\n0.582624 0.440261 0.741901 Si\n0.082624 0.559739 0.758099 Si\n0.417376 0.559739 0.258099 Si\n0.917376 0.440261 0.241901 Si\n0.798640 0.945787 0.937033 Si\n0.298640 0.054213 0.562967 Si\n0.201360 0.054213 0.062967 Si\n0.701360 0.945787 0.437033 Si\n0.575781 0.263683 0.818288 O\n0.075781 0.736317 0.681712 O\n0.424219 0.736317 0.181712 O\n0.924219 0.263683 0.318288 O\n0.353832 0.225592 0.507146 O\n0.853832 0.774408 0.992854 O\n0.646168 0.774408 0.492854 O\n0.146168 0.225592 0.007146 O\n0.305849 0.563503 0.393792 O\n0.805849 0.436497 0.106208 O\n0.694151 0.436497 0.606208 O\n0.194151 0.563503 0.893792 O\n0.301012 0.926953 0.428191 O\n0.801012 0.073047 0.071809 O\n0.698988 0.073047 0.571809 O\n0.198988 0.926953 0.928191 O\n0.128362 0.440916 0.624956 O\n0.628362 0.559084 0.875044 O\n0.871638 0.559084 0.375044 O\n0.371638 0.440916 0.124956 O\n0.097327 0.984347 0.193038 O\n0.597327 0.015653 0.306962 O\n0.902673 0.015653 0.806962 O\n0.402673 0.984347 0.693038 O\n0.068086 0.511428 0.190017 O\n0.568086 0.488572 0.309983 O\n0.931914 0.488572 0.809983 O\n0.431914 0.511428 0.690017 O\n0.363636 0.061617 0.121667 O\n0.863636 0.938383 0.378333 O\n0.636364 0.938383 0.878333 O\n0.136364 0.061617 0.621667 O\n",
"nsites": 52,
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],
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"volume": 747.1624069847475,
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"formula_full": "Sr4 Ga8 Si8 O32",
"formula_reduced": "SrGa2(SiO4)2",
"formula_anonymous": "AB2C2D8",
"energy": -388.08400052,
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"updated_at": "2021-11-28T01:35:44.475000Z",
"spacegroup": 14
},
{
"id": "mp-11265",
"created_at": "2022-09-04T14:42:14.571435Z",
"structure_string": "Ba4 Ca4 Sn4\n1.0\n5.325224 0.000000 0.000000\n0.000000 8.910542 0.000000\n0.000000 0.000000 9.775419\nBa Ca Sn\n4 4 4\ndirect\n0.250000 0.021431 0.181390 Ba\n0.750000 0.978569 0.818610 Ba\n0.250000 0.521431 0.318610 Ba\n0.750000 0.478569 0.681390 Ba\n0.750000 0.855837 0.428657 Ca\n0.250000 0.644163 0.928657 Ca\n0.750000 0.355837 0.071343 Ca\n0.250000 0.144163 0.571343 Ca\n0.250000 0.274894 0.891571 Sn\n0.750000 0.225106 0.391571 Sn\n0.250000 0.774894 0.608429 Sn\n0.750000 0.725106 0.108429 Sn\n",
"nsites": 12,
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],
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"density": 4.240256344700143,
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"formula_full": "Ba4 Ca4 Sn4",
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},
{
"id": "mp-560480",
"created_at": "2022-09-04T14:42:26.009963Z",
"structure_string": "Na10 Zr4 Mn2 F30\n1.0\n3.902471 -10.753003 0.000000\n3.902471 10.753003 0.000000\n0.000000 0.000000 7.604098\nNa Zr Mn F\n10 4 2 30\ndirect\n0.241517 0.758483 0.000000 Na\n0.241517 0.758483 0.500000 Na\n0.758483 0.241517 0.000000 Na\n0.758483 0.241517 0.500000 Na\n0.631386 0.877610 0.250000 Na\n0.122390 0.368614 0.750000 Na\n0.368614 0.122390 0.750000 Na\n0.877610 0.631386 0.250000 Na\n0.500000 0.500000 0.000000 Na\n0.500000 0.500000 0.500000 Na\n0.413764 0.143257 0.250000 Zr\n0.856743 0.586236 0.750000 Zr\n0.586236 0.856743 0.750000 Zr\n0.143257 0.413764 0.250000 Zr\n0.000000 0.000000 0.000000 Mn\n0.000000 0.000000 0.500000 Mn\n0.317813 0.706641 0.750000 F\n0.293359 0.682187 0.250000 F\n0.682187 0.293359 0.250000 F\n0.706641 0.317813 0.750000 F\n0.443533 0.077302 0.485738 F\n0.922698 0.556467 0.514262 F\n0.443533 0.077302 0.014262 F\n0.922698 0.556467 0.985738 F\n0.556467 0.922698 0.514262 F\n0.077302 0.443533 0.485738 F\n0.556467 0.922698 0.985738 F\n0.077302 0.443533 0.014262 F\n0.582268 0.436453 0.750000 F\n0.563547 0.417732 0.250000 F\n0.417732 0.563547 0.250000 F\n0.436453 0.582268 0.750000 F\n0.813879 0.139309 0.750000 F\n0.860691 0.186121 0.250000 F\n0.186121 0.860691 0.250000 F\n0.139309 0.813879 0.750000 F\n0.110481 0.110481 0.750000 F\n0.889519 0.889519 0.250000 F\n0.733425 0.865745 0.935112 F\n0.134255 0.266575 0.064888 F\n0.733425 0.865745 0.564888 F\n0.134255 0.266575 0.435112 F\n0.266575 0.134255 0.064888 F\n0.865745 0.733425 0.935112 F\n0.266575 0.134255 0.435112 F\n0.865745 0.733425 0.564888 F\n",
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"formula_full": "Na10 Zr4 Mn2 F30",
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"energy": -283.65896239,
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"updated_at": "2021-11-28T01:35:50.753000Z",
"spacegroup": 63
},
{
"id": "mp-1190343",
"created_at": "2022-09-04T14:42:14.800995Z",
"structure_string": "Er10 Pb6\n1.0\n8.997797 0.000000 0.000000\n-4.498899 7.792321 0.000000\n0.000000 0.000000 6.582844\nEr Pb\n10 6\ndirect\n0.666667 0.333333 0.000000 Er\n0.333333 0.666667 0.000000 Er\n0.333333 0.666667 0.500000 Er\n0.666667 0.333333 0.500000 Er\n0.759753 0.759753 0.750000 Er\n0.240247 0.000000 0.750000 Er\n0.000000 0.240247 0.750000 Er\n0.240247 0.240247 0.250000 Er\n0.759753 0.000000 0.250000 Er\n0.000000 0.759753 0.250000 Er\n0.392101 0.392101 0.750000 Pb\n0.607899 0.000000 0.750000 Pb\n0.000000 0.607899 0.750000 Pb\n0.607899 0.607899 0.250000 Pb\n0.392101 0.000000 0.250000 Pb\n0.000000 0.392101 0.250000 Pb\n",
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"elements": [
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"volume": 461.54769758762535,
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"formula_full": "Er10 Pb6",
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"updated_at": "2021-11-28T01:35:37.979000Z",
"spacegroup": 193
},
{
"id": "mp-24488",
"created_at": "2022-09-04T14:42:14.573697Z",
"structure_string": "Na2 Zn4 H6 S4 O16\n1.0\n6.382644 0.000000 0.000000\n-3.007712 7.340604 0.000000\n-3.015493 -2.889994 7.971513\nNa Zn H S O\n2 4 6 4 16\ndirect\n0.435579 0.825918 0.089942 Na\n0.564421 0.174082 0.910058 Na\n0.186582 0.172523 0.194335 Zn\n0.813418 0.827477 0.805665 Zn\n0.500000 0.000000 0.500000 Zn\n0.000000 0.000000 0.500000 Zn\n0.549912 0.557941 0.269657 H\n0.450088 0.442059 0.730343 H\n0.297039 0.552610 0.271248 H\n0.702961 0.447390 0.728752 H\n0.388550 0.280137 0.507174 H\n0.611450 0.719863 0.492826 H\n0.240761 0.745756 0.702989 S\n0.934511 0.700291 0.152928 S\n0.759239 0.254244 0.297011 S\n0.065489 0.299709 0.847072 S\n0.409355 0.492072 0.298575 O\n0.590645 0.507928 0.701425 O\n0.289253 0.143984 0.431319 O\n0.710747 0.856016 0.568681 O\n0.818393 0.742752 0.271284 O\n0.181607 0.257248 0.728716 O\n0.792649 0.255098 0.734491 O\n0.207351 0.744902 0.265509 O\n0.970678 0.863387 0.074083 O\n0.029322 0.136613 0.925917 O\n0.728398 0.079276 0.365319 O\n0.271602 0.920724 0.634681 O\n0.509773 0.825371 0.845116 O\n0.490227 0.174629 0.154884 O\n0.096406 0.756488 0.806992 O\n0.903594 0.243512 0.193008 O\n",
"nsites": 32,
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],
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"volume": 373.48501052862116,
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"formula_full": "Na2 Zn4 H6 S4 O16",
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"updated_at": "2021-11-28T01:35:36.667000Z",
"spacegroup": 2
},
{
"id": "mp-738663",
"created_at": "2022-09-04T14:42:24.892915Z",
"structure_string": "Sn8 H40 C16 N8 O36 F8\n1.0\n9.870514 0.000000 0.000000\n0.000000 10.224494 0.000000\n0.000000 0.975289 12.634709\nSn H C N O F\n8 40 16 8 36 8\ndirect\n0.644843 0.510925 0.609672 Sn\n0.144843 0.489075 0.890328 Sn\n0.355157 0.489075 0.390328 Sn\n0.855157 0.510925 0.109672 Sn\n0.814911 0.128443 0.994385 Sn\n0.314911 0.871557 0.505615 Sn\n0.185089 0.871557 0.005615 Sn\n0.685089 0.128443 0.494385 Sn\n0.960712 0.874712 0.713958 H\n0.460712 0.125288 0.786042 H\n0.039288 0.125288 0.286042 H\n0.539288 0.874712 0.213958 H\n0.897440 0.026928 0.728098 H\n0.397440 0.973072 0.771902 H\n0.102560 0.973072 0.271902 H\n0.602560 0.026928 0.228098 H\n0.913154 0.644965 0.705167 H\n0.413154 0.355035 0.794833 H\n0.086846 0.355035 0.294833 H\n0.586846 0.644965 0.205167 H\n0.066331 0.002738 0.736078 H\n0.566331 0.997262 0.763922 H\n0.933669 0.997262 0.263922 H\n0.433669 0.002738 0.236078 H\n0.890181 0.695781 0.819271 H\n0.390181 0.304219 0.680729 H\n0.109819 0.304219 0.180729 H\n0.609819 0.695781 0.319271 H\n0.964530 0.404167 0.607749 H\n0.464530 0.595833 0.892251 H\n0.035470 0.595833 0.392251 H\n0.535470 0.404167 0.107749 H\n0.101253 0.370303 0.535366 H\n0.601253 0.629697 0.964634 H\n0.898747 0.629697 0.464634 H\n0.398747 0.370303 0.035366 H\n0.976666 0.256278 0.557074 H\n0.476666 0.743722 0.942926 H\n0.023334 0.743722 0.442926 H\n0.523334 0.256278 0.057074 H\n0.081632 0.295670 0.657251 H\n0.581632 0.704330 0.842749 H\n0.918368 0.704330 0.342749 H\n0.418368 0.295670 0.157251 H\n0.983231 0.999931 0.617794 H\n0.483231 0.000069 0.882206 H\n0.016769 0.000069 0.382206 H\n0.516769 0.999931 0.117794 H\n0.682453 0.813194 0.496120 C\n0.182453 0.186806 0.003880 C\n0.317547 0.186806 0.503880 C\n0.817547 0.813194 0.996120 C\n0.754398 0.264827 0.765067 C\n0.254398 0.735173 0.734933 C\n0.245602 0.735173 0.234933 C\n0.745602 0.264827 0.265067 C\n0.660395 0.826555 0.617207 C\n0.160395 0.173445 0.882793 C\n0.339605 0.173445 0.382793 C\n0.839605 0.826555 0.117207 C\n0.723801 0.379479 0.835387 C\n0.223801 0.620521 0.664613 C\n0.276199 0.620521 0.164613 C\n0.776199 0.379479 0.335387 C\n0.031286 0.330488 0.589560 N\n0.531286 0.669512 0.910440 N\n0.968714 0.669512 0.410440 N\n0.468714 0.330488 0.089560 N\n0.977755 0.976164 0.698431 N\n0.477755 0.023836 0.801569 N\n0.022245 0.023836 0.301569 N\n0.522245 0.976164 0.198431 N\n0.780843 0.152221 0.811501 O\n0.280843 0.847779 0.688499 O\n0.219157 0.847779 0.188499 O\n0.719157 0.152221 0.311501 O\n0.707274 0.916726 0.437275 O\n0.207274 0.083274 0.062725 O\n0.292726 0.083274 0.562725 O\n0.792726 0.916726 0.937275 O\n0.626547 0.723731 0.674977 O\n0.126547 0.276269 0.825023 O\n0.373453 0.276269 0.325023 O\n0.873453 0.723731 0.174977 O\n0.691027 0.489840 0.788562 O\n0.191027 0.510160 0.711438 O\n0.308973 0.510160 0.211438 O\n0.808973 0.489840 0.288562 O\n0.753935 0.289995 0.666003 O\n0.253935 0.710005 0.833997 O\n0.246065 0.710005 0.333997 O\n0.746065 0.289995 0.166003 O\n0.735221 0.357141 0.934395 O\n0.235221 0.642859 0.565605 O\n0.264779 0.642859 0.065605 O\n0.764779 0.357141 0.434395 O\n0.673066 0.699428 0.463126 O\n0.173066 0.300572 0.036874 O\n0.326934 0.300572 0.536874 O\n0.826934 0.699428 0.963126 O\n0.674693 0.939399 0.649753 O\n0.174693 0.060601 0.850247 O\n0.325307 0.060601 0.350247 O\n0.825307 0.939399 0.149753 O\n0.947523 0.706268 0.755246 O\n0.447523 0.293732 0.744754 O\n0.052477 0.293732 0.244754 O\n0.552477 0.706268 0.255246 O\n0.857350 0.551834 0.602369 F\n0.357350 0.448166 0.897631 F\n0.142650 0.448166 0.397631 F\n0.642650 0.551834 0.102369 F\n0.604409 0.112750 0.009455 F\n0.104409 0.887250 0.490545 F\n0.395591 0.887250 0.990545 F\n0.895591 0.112750 0.509455 F\n",
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