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{
"id": "mp-1200236",
"created_at": "2022-09-04T14:39:37.362639Z",
"structure_string": "Sn4 H32 C8 I12 N4\n1.0\n8.561714 0.000000 0.000000\n0.000000 9.165129 0.000000\n0.000000 0.000000 15.031456\nSn H C I N\n4 32 8 12 4\ndirect\n0.003688 0.504317 0.000624 Sn\n0.503688 0.495683 0.999376 Sn\n0.503688 0.004317 0.499376 Sn\n0.003688 0.995683 0.500624 Sn\n0.584448 0.898765 0.103295 H\n0.084448 0.101235 0.896705 H\n0.084448 0.398765 0.396705 H\n0.584448 0.601235 0.603295 H\n0.611874 0.081392 0.143235 H\n0.111874 0.918608 0.856765 H\n0.111874 0.581392 0.356765 H\n0.611874 0.418608 0.643235 H\n0.563042 0.938583 0.219084 H\n0.063042 0.061417 0.780916 H\n0.063042 0.438583 0.280916 H\n0.563042 0.561417 0.719084 H\n0.522447 0.969028 0.838974 H\n0.022447 0.030972 0.161026 H\n0.022447 0.469028 0.661026 H\n0.522447 0.530972 0.338974 H\n0.373157 0.855615 0.789494 H\n0.873157 0.144385 0.210506 H\n0.873157 0.355615 0.710506 H\n0.373157 0.644385 0.289494 H\n0.370773 0.888124 0.906604 H\n0.870773 0.111876 0.093396 H\n0.870773 0.388124 0.593396 H\n0.370773 0.611876 0.406604 H\n0.315048 0.105752 0.763547 H\n0.815048 0.894248 0.236453 H\n0.815048 0.605752 0.736453 H\n0.315048 0.394248 0.263547 H\n0.334161 0.148801 0.869310 H\n0.834161 0.851199 0.130690 H\n0.834161 0.648801 0.630690 H\n0.334161 0.351199 0.369310 H\n0.627324 0.965422 0.158514 C\n0.127324 0.034578 0.841486 C\n0.127324 0.465422 0.341486 C\n0.627324 0.534578 0.658514 C\n0.399764 0.935020 0.841760 C\n0.899764 0.064980 0.158240 C\n0.899764 0.435020 0.658240 C\n0.399764 0.564980 0.341760 C\n0.193555 0.735962 0.087414 I\n0.693555 0.264038 0.912586 I\n0.693555 0.235962 0.412586 I\n0.193555 0.764038 0.587414 I\n0.243838 0.486939 0.840550 I\n0.743838 0.513061 0.159450 I\n0.743838 0.986939 0.659450 I\n0.243838 0.013061 0.340550 I\n0.796658 0.725495 0.905695 I\n0.296658 0.274505 0.094305 I\n0.296658 0.225495 0.594305 I\n0.796658 0.774505 0.405695 I\n0.298424 0.065597 0.827695 N\n0.798424 0.934403 0.172305 N\n0.798424 0.565597 0.672305 N\n0.298424 0.434403 0.327695 N\n",
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"formula_full": "Sn4 H32 C8 I12 N4",
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"energy": -274.50318929,
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"updated_at": "2021-11-28T01:34:28.562000Z",
"spacegroup": 33
},
{
"id": "mp-644325",
"created_at": "2022-09-04T14:46:02.293097Z",
"structure_string": "Cs4 Fe4 Si4 O16\n1.0\n5.640985 0.000000 0.000000\n0.000000 9.194228 0.000000\n0.000000 0.000000 9.839031\nCs Fe Si O\n4 4 4 16\ndirect\n0.496172 0.000583 0.301787 Cs\n0.996172 0.999417 0.698213 Cs\n0.996172 0.499417 0.801787 Cs\n0.496172 0.500583 0.198213 Cs\n0.980364 0.818709 0.085832 Fe\n0.480364 0.181291 0.914168 Fe\n0.480364 0.681291 0.585832 Fe\n0.980364 0.318709 0.414168 Fe\n0.980550 0.698446 0.419133 Si\n0.480550 0.301554 0.580867 Si\n0.480550 0.801554 0.919133 Si\n0.980550 0.198446 0.080867 Si\n0.981374 0.520988 0.415539 O\n0.481374 0.479012 0.584461 O\n0.481374 0.979012 0.915539 O\n0.981374 0.020988 0.084461 O\n0.769866 0.759033 0.521069 O\n0.269866 0.240967 0.478931 O\n0.269866 0.740967 0.021069 O\n0.769866 0.259033 0.978931 O\n0.236426 0.761285 0.474965 O\n0.736426 0.238715 0.525035 O\n0.736426 0.738715 0.974965 O\n0.236426 0.261285 0.025035 O\n0.927247 0.760124 0.266026 O\n0.427247 0.239876 0.733974 O\n0.427247 0.739876 0.766026 O\n0.927247 0.260124 0.233974 O\n",
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"elements": [
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],
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"volume": 510.2964452856019,
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"formula_full": "Cs4 Fe4 Si4 O16",
"formula_reduced": "CsFeSiO4",
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},
{
"id": "mp-1033816",
"created_at": "2022-09-04T14:41:46.243386Z",
"structure_string": "Mg14 Nb1 Bi1 O16\n1.0\n8.779059 0.000000 0.000000\n0.000000 8.831295 0.000000\n0.000000 0.000000 4.452763\nMg Nb Bi O\n14 1 1 16\ndirect\n0.500000 0.000000 -0.000000 Mg\n0.500000 0.500000 -0.000000 Mg\n0.000000 0.240329 0.500000 Mg\n0.000000 0.759671 0.500000 Mg\n0.500000 0.248277 0.500000 Mg\n0.500000 0.751723 0.500000 Mg\n0.256195 0.000000 0.500000 Mg\n0.263997 0.500000 0.500000 Mg\n0.743805 0.000000 0.500000 Mg\n0.736003 0.500000 0.500000 Mg\n0.260172 0.244936 0.000000 Mg\n0.260172 0.755064 -0.000000 Mg\n0.739828 0.244936 0.000000 Mg\n0.739828 0.755064 -0.000000 Mg\n0.000000 0.000000 -0.000000 Nb\n0.000000 0.500000 -0.000000 Bi\n0.263106 0.000000 -0.000000 O\n0.274457 0.500000 0.000000 O\n0.736894 0.000000 -0.000000 O\n0.725543 0.500000 -0.000000 O\n0.248844 0.250119 0.500000 O\n0.248844 0.749881 0.500000 O\n0.751156 0.250119 0.500000 O\n0.751156 0.749881 0.500000 O\n0.000000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.500000 0.500000 0.500000 O\n-0.000000 0.242555 -0.000000 O\n0.000000 0.757445 -0.000000 O\n0.500000 0.246487 0.000000 O\n0.500000 0.753513 -0.000000 O\n",
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"elements": [
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"Nb",
"Bi",
"O"
],
"chemical_system": "Bi-Mg-Nb-O",
"density": 4.320108635861536,
"density_atomic": 0.09269323475518722,
"volume": 345.22476299932174,
"volume_molar": 6.496850364436111,
"formula_full": "Mg14 Nb1 Bi1 O16",
"formula_reduced": "Mg14NbBiO16",
"formula_anonymous": "ABC14D16",
"energy": -199.7580152,
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"spacegroup": 47
},
{
"id": "mp-780474",
"created_at": "2022-09-04T14:47:20.529900Z",
"structure_string": "Li6 Mn2 Fe4 B6 O18\n1.0\n6.284343 0.000000 0.000000\n0.000000 8.260382 0.000000\n0.000000 4.123525 7.158031\nLi Mn Fe B O\n6 2 4 6 18\ndirect\n0.748811 0.698764 0.016209 Li\n0.251189 0.698764 0.016209 Li\n0.749932 0.285190 0.698545 Li\n0.250068 0.285190 0.698545 Li\n0.250477 0.015100 0.286278 Li\n0.749523 0.015100 0.286278 Li\n0.000000 0.988047 0.640081 Mn\n0.000000 0.371511 0.987976 Mn\n0.500000 0.993751 0.639442 Fe\n0.500000 0.367395 0.993140 Fe\n0.000000 0.641207 0.366134 Fe\n0.500000 0.639802 0.367472 Fe\n0.000000 0.999115 0.003036 B\n0.500000 0.999762 0.999667 B\n0.746494 0.334784 0.332882 B\n0.253506 0.334784 0.332882 B\n0.746538 0.665911 0.665905 B\n0.253462 0.665911 0.665905 B\n0.500000 0.806552 0.085694 O\n0.000000 0.805173 0.084044 O\n0.749838 0.441914 0.419694 O\n0.250162 0.441914 0.419694 O\n0.000000 0.111183 0.809894 O\n0.500000 0.107355 0.805692 O\n0.745870 0.420950 0.139964 O\n0.254130 0.420950 0.139964 O\n0.746538 0.141547 0.439791 O\n0.253462 0.141547 0.439791 O\n0.745919 0.779495 0.745701 O\n0.254081 0.779495 0.745701 O\n0.000000 0.078810 0.116295 O\n0.500000 0.086495 0.106940 O\n0.748954 0.745130 0.472714 O\n0.251046 0.745130 0.472714 O\n0.253435 0.473136 0.779564 O\n0.746565 0.473136 0.779564 O\n",
"nsites": 36,
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"elements": [
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],
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"density": 3.2522361625454366,
"density_atomic": 0.09688329781562888,
"volume": 371.58107549671587,
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"formula_full": "Li6 Mn2 Fe4 B6 O18",
"formula_reduced": "Li3MnFe2(BO3)3",
"formula_anonymous": "AB2C3D3E9",
"energy": -278.71447836,
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"updated_at": "2021-11-28T01:38:06.866000Z",
"spacegroup": 6
},
{
"id": "mp-1110729",
"created_at": "2022-09-04T14:42:15.027699Z",
"structure_string": "Rb3 Sb1 Br6\n1.0\n0.000000 6.071860 6.071860\n6.071860 0.000000 6.071860\n6.071860 6.071860 0.000000\nRb Sb Br\n3 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500000 Rb\n0.000000 0.000000 0.000000 Sb\n0.768396 0.231604 0.231604 Br\n0.231604 0.231604 0.768396 Br\n0.231604 0.768396 0.768396 Br\n0.231604 0.768396 0.231604 Br\n0.768396 0.231604 0.768396 Br\n0.768396 0.768396 0.231604 Br\n",
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"elements": [
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],
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"density": 3.180769843137591,
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"volume": 447.7084010955017,
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"formula_full": "Rb3 Sb1 Br6",
"formula_reduced": "Rb3SbBr6",
"formula_anonymous": "AB3C6",
"energy": -32.8677617,
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{
"id": "mp-534850",
"created_at": "2022-09-04T14:46:52.691481Z",
"structure_string": "Na1 Ca9 Ti9 Nb1 Si10 O50\n1.0\n-5.510761 0.000000 0.000000\n2.261356 7.181033 0.000000\n-0.837918 -3.351884 -24.221954\nNa Ca Ti Nb Si O\n1 9 9 1 10 50\ndirect\n0.218328 0.394812 0.814784 Na\n0.811736 0.983964 0.614152 Ca\n0.409626 0.581157 0.415246 Ca\n0.389423 0.216328 0.984871 Ca\n0.009901 0.181207 0.215715 Ca\n0.980213 0.804296 0.787280 Ca\n0.609497 0.781390 0.016248 Ca\n0.591000 0.419379 0.583267 Ca\n0.190764 0.018751 0.383722 Ca\n0.791013 0.618685 0.184293 Ca\n0.295922 0.792614 0.900456 Ti\n0.908851 0.408614 0.697048 Ti\n0.501573 0.003129 0.497695 Ti\n0.206886 0.706301 0.597744 Ti\n0.100549 0.602058 0.298758 Ti\n0.805138 0.303752 0.398832 Ti\n0.699249 0.200694 0.099829 Ti\n0.403733 0.902443 0.199693 Ti\n0.001224 0.498510 0.000604 Ti\n0.605669 0.108455 0.800761 Nb\n0.894149 0.072760 0.916344 Si\n0.498293 0.677570 0.712269 Si\n0.702074 0.527039 0.888340 Si\n0.097843 0.278092 0.513205 Si\n0.304556 0.122275 0.684535 Si\n0.696970 0.877277 0.313927 Si\n0.902873 0.722620 0.485155 Si\n0.296311 0.476627 0.114729 Si\n0.502162 0.321813 0.286096 Si\n0.101410 0.920963 0.086769 Si\n0.523999 0.649292 0.870664 O\n0.243561 0.673410 0.964794 O\n0.123366 0.245961 0.668384 O\n0.036750 0.289544 0.945283 O\n0.878697 0.062865 0.848335 O\n0.986953 0.611177 0.862554 O\n0.850139 0.281415 0.763421 O\n0.720998 0.844209 0.467624 O\n0.650911 0.890214 0.743323 O\n0.605327 0.992258 0.941391 O\n0.493480 0.680768 0.644804 O\n0.709637 0.523960 0.955702 O\n0.592942 0.205289 0.659656 O\n0.562852 0.308708 0.859758 O\n0.448046 0.876498 0.562388 O\n0.319941 0.443406 0.268734 O\n0.344391 0.919747 0.837497 O\n0.244563 0.493437 0.542277 O\n0.206695 0.603315 0.735898 O\n0.089054 0.276226 0.445559 O\n0.313409 0.114465 0.751808 O\n0.190716 0.806114 0.459764 O\n0.156761 0.908611 0.654038 O\n0.045610 0.476835 0.363712 O\n0.919539 0.043324 0.069634 O\n0.078889 0.954545 0.934109 O\n0.954743 0.521553 0.634529 O\n0.842777 0.092794 0.343122 O\n0.809235 0.194671 0.538347 O\n0.688522 0.875726 0.246289 O\n0.913012 0.724596 0.552759 O\n0.790039 0.405359 0.260741 O\n0.756137 0.506609 0.456328 O\n0.644785 0.076470 0.164568 O\n0.676076 0.552599 0.729381 O\n0.552882 0.122770 0.435873 O\n0.442223 0.692355 0.143842 O\n0.408720 0.793752 0.339159 O\n0.287047 0.474695 0.047099 O\n0.511711 0.323817 0.353736 O\n0.389679 0.004970 0.061642 O\n0.355287 0.105896 0.257171 O\n0.278563 0.155652 0.530986 O\n0.152727 0.721951 0.236715 O\n0.008157 0.393251 0.140045 O\n0.110974 0.922871 0.154464 O\n0.955270 0.705546 0.057709 O\n0.878626 0.755551 0.331602 O\n0.750834 0.322303 0.037839 O\n0.477821 0.355082 0.132579 O\n",
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"formula_full": "Na1 Ca9 Ti9 Nb1 Si10 O50",
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{
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"created_at": "2022-09-04T14:43:51.318476Z",
"structure_string": "Ba2 Ni4 As4 O16\n1.0\n-2.170958 -4.281739 1.483998\n4.816052 0.009454 7.072736\n-7.430364 4.281732 1.484000\nBa Ni As O\n2 4 4 16\ndirect\n0.500000 0.000000 0.500000 Ba\n0.000000 0.000000 0.000000 Ba\n0.500000 0.493528 0.331176 Ni\n0.000000 0.506472 0.168824 Ni\n0.000000 0.493528 0.831176 Ni\n0.500000 0.506472 0.668824 Ni\n0.500000 0.716896 0.072299 As\n0.000000 0.716896 0.572299 As\n0.500000 0.283104 0.927701 As\n0.000000 0.283104 0.427701 As\n0.500000 0.072660 0.857553 O\n0.000000 0.072660 0.357553 O\n0.500000 0.927340 0.142447 O\n0.000000 0.927340 0.642447 O\n0.672158 0.651424 0.887451 O\n0.172158 0.651424 0.387451 O\n0.658456 0.651424 0.218066 O\n0.158456 0.651424 0.718066 O\n0.169385 0.651424 0.045907 O\n0.669385 0.651424 0.545907 O\n0.327842 0.348576 0.112549 O\n0.827842 0.348576 0.612549 O\n0.341544 0.348576 0.781934 O\n0.841544 0.348576 0.281934 O\n0.830615 0.348576 0.954093 O\n0.330615 0.348576 0.454093 O\n",
"nsites": 26,
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"elements": [
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"formula_full": "Ba2 Ni4 As4 O16",
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},
{
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{
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{
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{
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"structure_string": "Li8 Mn8 P8 O32\n1.0\n11.011679 0.000000 0.000000\n0.000000 5.884529 0.000000\n0.000000 0.222279 10.004426\nLi Mn P O\n8 8 8 32\ndirect\n0.156162 0.887845 0.862227 Li\n0.343838 0.887845 0.362227 Li\n0.652830 0.616249 0.605064 Li\n0.847170 0.616249 0.105064 Li\n0.152830 0.383751 0.894936 Li\n0.347170 0.383751 0.394936 Li\n0.656162 0.112155 0.637773 Li\n0.843838 0.112155 0.137773 Li\n0.873943 0.849274 0.511244 Mn\n0.626057 0.849274 0.011244 Mn\n0.404370 0.622002 0.763809 Mn\n0.095630 0.622002 0.263809 Mn\n0.904370 0.377998 0.736191 Mn\n0.595630 0.377998 0.236191 Mn\n0.373943 0.150726 0.988756 Mn\n0.126057 0.150726 0.488756 Mn\n0.892103 0.870955 0.842620 P\n0.607897 0.870955 0.342620 P\n0.144388 0.627270 0.595268 P\n0.355612 0.627270 0.095268 P\n0.644388 0.372730 0.904732 P\n0.855612 0.372730 0.404732 P\n0.392103 0.129045 0.657380 P\n0.107897 0.129045 0.157380 P\n0.813613 0.892670 0.972593 O\n0.478724 0.920939 0.670784 O\n0.686387 0.892670 0.472593 O\n0.021276 0.920939 0.170784 O\n0.807715 0.855971 0.716387 O\n0.061284 0.837802 0.571378 O\n0.692285 0.855971 0.216387 O\n0.438716 0.837802 0.071378 O\n0.222719 0.671201 0.718926 O\n0.969543 0.649180 0.857031 O\n0.277281 0.671201 0.218926 O\n0.530457 0.649180 0.357031 O\n0.566795 0.591026 0.875711 O\n0.281749 0.584271 0.966356 O\n0.933205 0.591026 0.375711 O\n0.218251 0.584271 0.466356 O\n0.781749 0.415729 0.533644 O\n0.066795 0.408974 0.624289 O\n0.718251 0.415729 0.033644 O\n0.433205 0.408974 0.124289 O\n0.469543 0.350820 0.642969 O\n0.722719 0.328799 0.781074 O\n0.030457 0.350820 0.142969 O\n0.777281 0.328799 0.281074 O\n0.561284 0.162198 0.928622 O\n0.307715 0.144029 0.783613 O\n0.938716 0.162198 0.428622 O\n0.192285 0.144029 0.283613 O\n0.978724 0.079061 0.829216 O\n0.313613 0.107330 0.527407 O\n0.521276 0.079061 0.329216 O\n0.186387 0.107330 0.027407 O\n",
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]
}