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{
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{
"id": "mp-1182270",
"created_at": "2022-09-04T14:46:52.337708Z",
"structure_string": "Cs4 Hg2 C4 S2 I8 O2\n1.0\n8.162979 -0.029728 2.301201\n2.777586 11.489430 2.112289\n-0.325713 -0.023374 9.988115\nCs Hg C S I O\n4 2 4 2 8 2\ndirect\n0.173781 0.920104 0.697086 Cs\n0.826205 0.079901 0.302916 Cs\n0.706977 0.618234 0.260213 Cs\n0.292996 0.381768 0.739804 Cs\n0.627051 0.769013 0.821080 Hg\n0.372949 0.230990 0.178919 Hg\n0.709744 0.236668 0.918726 C\n0.290281 0.763321 0.081262 C\n0.572456 0.239541 0.998718 C\n0.427547 0.760459 0.001297 C\n0.913296 0.233590 0.856946 S\n0.086708 0.766407 0.143050 S\n0.961952 0.665197 0.851254 I\n0.038050 0.334810 0.148742 I\n0.071581 0.726165 0.413046 I\n0.928417 0.273832 0.586954 I\n0.618212 0.997539 0.688051 I\n0.381782 0.002466 0.311940 I\n0.542386 0.628583 0.646609 I\n0.457616 0.371413 0.353398 I\n0.012806 0.112829 0.884091 O\n0.987207 0.887171 0.115897 O\n",
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"formula_full": "Cs4 Hg2 C4 S2 I8 O2",
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"formula_anonymous": "ABCD2E2F4",
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{
"id": "mp-1233609",
"created_at": "2022-09-04T14:46:52.292144Z",
"structure_string": "Ca1 La2 Co2 Sb2 Pb2 O12\n1.0\n5.971415 0.197902 0.166087\n0.212176 6.326478 0.196112\n0.219051 0.260127 8.914418\nCa La Co Sb Pb O\n1 2 2 2 2 12\ndirect\n0.815271 0.765203 0.127340 Ca\n0.530236 0.417047 0.745471 La\n0.044499 0.131075 0.325923 La\n0.999570 0.589954 0.518366 Co\n0.380428 0.942864 0.948288 Co\n0.027944 0.425374 0.934332 Sb\n0.528095 0.981321 0.513976 Sb\n0.355333 0.599918 0.253644 Pb\n0.976906 0.945514 0.745942 Pb\n0.687848 0.957514 0.313678 O\n0.124064 0.493626 0.719393 O\n0.394117 0.032471 0.722304 O\n0.995169 0.508522 0.307113 O\n0.250691 0.817841 0.462302 O\n0.582150 0.692789 0.937814 O\n0.791080 0.157625 0.565836 O\n0.308753 0.259417 0.974827 O\n0.352063 0.245768 0.446572 O\n0.816600 0.211889 0.899124 O\n0.697630 0.706217 0.588411 O\n0.162981 0.888882 0.124343 O\n",
"nsites": 21,
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"elements": [
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"La",
"Co",
"Sb",
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"O"
],
"chemical_system": "Ca-Co-La-O-Pb-Sb",
"density": 6.356189605308783,
"density_atomic": 0.06252276307001352,
"volume": 335.8776702892037,
"volume_molar": 9.63191718391645,
"formula_full": "Ca1 La2 Co2 Sb2 Pb2 O12",
"formula_reduced": "CaLa2Co2Sb2(PbO6)2",
"formula_anonymous": "AB2C2D2E2F12",
"energy": -146.72802620000002,
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"updated_at": "2021-11-28T01:37:39.937000Z",
"spacegroup": 1
},
{
"id": "mp-766537",
"created_at": "2022-09-04T14:46:53.501975Z",
"structure_string": "Li12 V1 Cr3 P4 C4 O28\n1.0\n6.488313 0.000000 0.000000\n0.000000 8.600119 0.000000\n0.000000 0.793070 9.978988\nLi V Cr P C O\n12 1 3 4 4 28\ndirect\n0.000000 0.910215 0.620636 Li\n0.000000 0.908339 0.119834 Li\n0.224554 0.726144 0.876480 Li\n0.775446 0.726144 0.876480 Li\n0.225157 0.725145 0.376203 Li\n0.774843 0.725145 0.376203 Li\n0.721721 0.274000 0.623023 Li\n0.278279 0.274000 0.623023 Li\n0.723213 0.274690 0.124266 Li\n0.276787 0.274690 0.124266 Li\n0.500000 0.092390 0.879172 Li\n0.500000 0.094180 0.379337 Li\n0.000000 0.329787 0.396267 V\n0.500000 0.664841 0.607256 Cr\n0.500000 0.664111 0.108854 Cr\n0.000000 0.334733 0.892071 Cr\n0.000000 0.588763 0.640857 P\n0.000000 0.586799 0.142791 P\n0.500000 0.411076 0.858316 P\n0.500000 0.410032 0.359285 P\n0.500000 0.968707 0.647096 C\n0.500000 0.968854 0.147485 C\n0.000000 0.031620 0.851680 C\n0.000000 0.035212 0.350467 C\n0.500000 0.935834 0.523731 O\n0.000000 0.886450 0.822069 O\n0.500000 0.934968 0.023846 O\n0.500000 0.854590 0.741971 O\n0.000000 0.889923 0.322815 O\n0.500000 0.855473 0.242633 O\n0.187046 0.689069 0.586426 O\n0.812954 0.689069 0.586426 O\n0.186381 0.687927 0.088447 O\n0.813619 0.687927 0.088447 O\n0.500000 0.578211 0.905459 O\n0.000000 0.576813 0.796352 O\n0.500000 0.577888 0.405953 O\n0.000000 0.572411 0.299392 O\n0.500000 0.420657 0.702706 O\n0.000000 0.423037 0.591358 O\n0.500000 0.421350 0.203395 O\n0.000000 0.421386 0.094200 O\n0.312959 0.311815 0.913721 O\n0.687041 0.311815 0.913721 O\n0.684322 0.309743 0.415031 O\n0.315678 0.309743 0.415031 O\n0.000000 0.142351 0.755046 O\n0.500000 0.111724 0.679761 O\n0.000000 0.146267 0.254354 O\n0.000000 0.066978 0.974519 O\n0.500000 0.112163 0.179118 O\n0.000000 0.074801 0.472724 O\n",
"nsites": 52,
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"elements": [
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"V",
"Cr",
"P",
"C",
"O"
],
"chemical_system": "C-Cr-Li-O-P-V",
"density": 2.714162868938741,
"density_atomic": 0.09338574554113047,
"volume": 556.8301639472088,
"volume_molar": 6.4486723590460935,
"formula_full": "Li12 V1 Cr3 P4 C4 O28",
"formula_reduced": "Li12VCr3P4(CO7)4",
"formula_anonymous": "AB3C4D4E12F28",
"energy": -382.87121044,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:37:42.535000Z",
"spacegroup": 6
},
{
"id": "mp-555250",
"created_at": "2022-09-04T14:46:53.355768Z",
"structure_string": "Ag2 H18 C14 S4 O8 F8\n1.0\n6.896070 0.000000 0.000000\n0.921420 8.463895 0.000000\n1.100445 0.379111 11.088309\nAg H C S O F\n2 18 14 4 8 8\ndirect\n0.174701 0.981684 0.072274 Ag\n0.825299 0.018316 0.927726 Ag\n0.716215 0.693697 0.249784 H\n0.643003 0.629760 0.911443 H\n0.113281 0.385979 0.042473 H\n0.979498 0.359077 0.620945 H\n0.908537 0.777361 0.687537 H\n0.308091 0.467733 0.947681 H\n0.691909 0.532267 0.052319 H\n0.252989 0.709054 0.331252 H\n0.261402 0.098741 0.756419 H\n0.738598 0.901259 0.243581 H\n0.356997 0.370240 0.088557 H\n0.091463 0.222639 0.312463 H\n0.747011 0.290946 0.668748 H\n0.047676 0.849855 0.372289 H\n0.283785 0.306303 0.750216 H\n0.886719 0.614021 0.957527 H\n0.952324 0.150145 0.627711 H\n0.020502 0.640923 0.379055 H\n0.462975 0.788292 0.594815 C\n0.269524 0.371740 0.011539 C\n0.905845 0.263889 0.669386 C\n0.780362 0.240410 0.212642 C\n0.635438 0.842978 0.657450 C\n0.662875 0.324052 0.324013 C\n0.730476 0.628260 0.988461 C\n0.777676 0.790838 0.195743 C\n0.537025 0.211708 0.405185 C\n0.094155 0.736111 0.330614 C\n0.337125 0.675948 0.675987 C\n0.364562 0.157022 0.342550 C\n0.222324 0.209162 0.804257 C\n0.219638 0.759590 0.787358 C\n0.660478 0.816638 0.057806 S\n0.957506 0.255879 0.825763 S\n0.042494 0.744121 0.174237 S\n0.339522 0.183362 0.942194 S\n0.687882 0.233832 0.122989 O\n0.956330 0.184396 0.226493 O\n0.608548 0.961078 0.718482 O\n0.312118 0.766168 0.877011 O\n0.391452 0.038922 0.281518 O\n0.043670 0.815604 0.773507 O\n0.796771 0.747553 0.637096 O\n0.203229 0.252447 0.362904 O\n0.530553 0.714530 0.489551 F\n0.461976 0.549458 0.714532 F\n0.538024 0.450542 0.285468 F\n0.662186 0.080942 0.434504 F\n0.786769 0.385087 0.395267 F\n0.469447 0.285470 0.510449 F\n0.213231 0.614913 0.604733 F\n0.337814 0.919058 0.565496 F\n",
"nsites": 54,
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"elements": [
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"H",
"C",
"S",
"O",
"F"
],
"chemical_system": "Ag-C-F-H-O-S",
"density": 2.078942306379149,
"density_atomic": 0.08343658329794422,
"volume": 647.1981218019326,
"volume_molar": 7.217626276109006,
"formula_full": "Ag2 H18 C14 S4 O8 F8",
"formula_reduced": "AgH9C7S2(OF)4",
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"energy": -313.0973536,
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"updated_at": "2021-11-28T01:37:40.297000Z",
"spacegroup": 2
},
{
"id": "mp-534953",
"created_at": "2022-09-04T14:46:56.921435Z",
"structure_string": "Ca8 Ti6 Al2 Si8 O38 F2\n1.0\n5.476045 0.000000 0.000000\n-1.769868 -6.887262 0.000000\n-2.180971 0.292444 -19.869875\nCa Ti Al Si O F\n8 6 2 8 38 2\ndirect\n0.419564 0.334696 0.418234 Ca\n0.160815 0.081995 0.664771 Ca\n0.910920 0.830675 0.917248 Ca\n0.661883 0.581923 0.169351 Ca\n0.580436 0.665304 0.581766 Ca\n0.338117 0.418077 0.830649 Ca\n0.089080 0.169325 0.082752 Ca\n0.839185 0.918005 0.335229 Ca\n0.748291 0.249403 0.747387 Ti\n0.749883 0.750186 0.748395 Ti\n0.500000 0.000000 0.000000 Ti\n0.500000 0.500000 0.000000 Ti\n0.251709 0.750597 0.252613 Ti\n0.250117 0.249814 0.251605 Ti\n0.000000 0.500000 0.500000 Al\n0.000000 0.000000 0.500000 Al\n0.397322 0.831192 0.424656 Si\n0.144040 0.576524 0.666200 Si\n0.898602 0.329161 0.919189 Si\n0.602678 0.168808 0.575344 Si\n0.649528 0.080633 0.171476 Si\n0.350472 0.919367 0.828524 Si\n0.101398 0.670839 0.080811 Si\n0.855960 0.423476 0.333800 Si\n0.307705 0.038275 0.558110 O\n0.327689 0.638807 0.473778 O\n0.064288 0.775433 0.811234 O\n0.150056 0.499121 0.589386 O\n0.187761 0.964284 0.426618 O\n0.090988 0.392030 0.718380 O\n0.812239 0.035716 0.573382 O\n0.849944 0.500879 0.410614 O\n0.838285 0.014771 0.731114 O\n0.815118 0.527779 0.063052 O\n0.905998 0.246551 0.843024 O\n0.936763 0.709574 0.668523 O\n0.841860 0.144561 0.971296 O\n0.672311 0.361193 0.526222 O\n0.558623 0.786615 0.826986 O\n0.597345 0.247820 0.652664 O\n0.587929 0.767609 0.982764 O\n0.568744 0.281165 0.315261 O\n0.692295 0.961725 0.441890 O\n0.661749 0.480231 0.765052 O\n0.655918 0.997797 0.095255 O\n0.690108 0.461503 0.920883 O\n0.592917 0.896425 0.223544 O\n0.407083 0.103575 0.776456 O\n0.309892 0.538497 0.079117 O\n0.344082 0.002203 0.904745 O\n0.338251 0.519769 0.234948 O\n0.431256 0.718835 0.684739 O\n0.412071 0.232391 0.017236 O\n0.402655 0.752180 0.347336 O\n0.441377 0.213385 0.173014 O\n0.158140 0.855439 0.028704 O\n0.063237 0.290426 0.331477 O\n0.094002 0.753449 0.156976 O\n0.184882 0.472221 0.936948 O\n0.161715 0.985229 0.268886 O\n0.909012 0.607970 0.281620 O\n0.935712 0.224567 0.188766 O\n0.081164 0.266491 0.482091 F\n0.918836 0.733509 0.517909 F\n",
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"elements": [
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],
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"formula_full": "Ca8 Ti6 Al2 Si8 O38 F2",
"formula_reduced": "Ca4Ti3AlSi4O19F",
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"energy": -529.66221071,
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"updated_at": "2021-11-28T01:37:52.171000Z",
"spacegroup": 2
},
{
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"formula_full": "Rb16 Cd8 C16 N8 Cl8 O64",
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"updated_at": "2021-11-28T01:37:43.922000Z",
"spacegroup": 61
},
{
"id": "mp-1173822",
"created_at": "2022-09-04T14:46:55.605405Z",
"structure_string": "Na6 Mg8 Cr2 Si16 O44 F4\n1.0\n10.532215 0.957250 1.758937\n0.704736 8.582749 4.783235\n-0.570596 -0.020854 10.249143\nNa Mg Cr Si O F\n6 8 2 16 44 4\ndirect\n0.000067 0.499811 0.999487 Na\n0.252243 0.276138 0.450808 Na\n0.247757 0.723862 0.549192 Na\n0.499933 0.500189 0.000513 Na\n0.747846 0.273406 0.450547 Na\n0.752154 0.726594 0.549453 Na\n0.999971 0.999406 0.001124 Mg\n0.251987 0.089252 0.820740 Mg\n0.248013 0.910748 0.179260 Mg\n0.500029 0.000594 0.998876 Mg\n0.499934 0.180723 0.638995 Mg\n0.747826 0.090474 0.820638 Mg\n0.752174 0.909526 0.179362 Mg\n0.000066 0.819277 0.361005 Mg\n0.999949 0.178387 0.643639 Cr\n0.500051 0.821613 0.356361 Cr\n0.101562 0.117938 0.341774 Si\n0.102174 0.459525 0.657176 Si\n0.143831 0.634004 0.169345 Si\n0.143541 0.802682 0.828125 Si\n0.356459 0.197318 0.171875 Si\n0.356169 0.365996 0.830655 Si\n0.397826 0.540475 0.342824 Si\n0.398438 0.882062 0.658226 Si\n0.602409 0.115878 0.343777 Si\n0.601210 0.459964 0.658620 Si\n0.643866 0.631020 0.171061 Si\n0.643757 0.804127 0.829817 Si\n0.856243 0.195873 0.170183 Si\n0.856134 0.368980 0.828939 Si\n0.898790 0.540036 0.341380 Si\n0.897591 0.884122 0.656223 Si\n0.035719 0.524217 0.249105 O\n0.098016 0.116461 0.500215 O\n0.034613 0.775113 0.748498 O\n0.101215 0.608631 0.499010 O\n0.131991 0.283754 0.665952 O\n0.106823 0.804032 0.166561 O\n0.148512 0.655917 0.998630 O\n0.214995 0.221936 0.244097 O\n0.136748 0.952468 0.335516 O\n0.104119 0.974720 0.825834 O\n0.213940 0.460435 0.759578 O\n0.286060 0.539565 0.240422 O\n0.351488 0.344083 0.001370 O\n0.395881 0.025280 0.174166 O\n0.363252 0.047532 0.664484 O\n0.285005 0.778064 0.755903 O\n0.393177 0.195968 0.833439 O\n0.368009 0.716246 0.334048 O\n0.398785 0.391369 0.500990 O\n0.465387 0.224887 0.251502 O\n0.401984 0.883539 0.499785 O\n0.464281 0.475783 0.750895 O\n0.534584 0.524322 0.250037 O\n0.601797 0.107177 0.501870 O\n0.535542 0.774115 0.750038 O\n0.597422 0.616551 0.500245 O\n0.636648 0.288387 0.664631 O\n0.604466 0.800421 0.173909 O\n0.649035 0.655079 0.000378 O\n0.714057 0.219121 0.241359 O\n0.632078 0.949003 0.334663 O\n0.606704 0.971073 0.833280 O\n0.714984 0.466311 0.756003 O\n0.785016 0.533689 0.243997 O\n0.850965 0.344921 0.999622 O\n0.893296 0.028927 0.166720 O\n0.867922 0.050997 0.665337 O\n0.785943 0.780879 0.758641 O\n0.895534 0.199579 0.826091 O\n0.863352 0.711613 0.335369 O\n0.902578 0.383449 0.499755 O\n0.964458 0.225885 0.249962 O\n0.898203 0.892823 0.498130 O\n0.965416 0.475678 0.749963 O\n0.147153 0.102557 0.999191 F\n0.352847 0.897443 0.000809 F\n0.647130 0.101519 0.001493 F\n0.852870 0.898481 0.998507 F\n",
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"formula_full": "Na6 Mg8 Cr2 Si16 O44 F4",
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},
{
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"structure_string": "Ba8 Na2 B20 Cl2 O36 F4\n1.0\n11.577496 0.000000 0.000000\n0.000000 6.823594 0.000000\n0.000000 6.432648 11.578445\nBa Na B Cl O F\n8 2 20 2 36 4\ndirect\n0.295755 0.644331 0.031702 Ba\n0.204245 0.644331 0.531702 Ba\n0.704245 0.355669 0.968298 Ba\n0.795755 0.355669 0.468298 Ba\n0.030310 0.697714 0.803822 Ba\n0.469690 0.697714 0.303822 Ba\n0.969690 0.302286 0.196178 Ba\n0.530310 0.302286 0.696178 Ba\n0.000000 0.000000 0.000000 Na\n0.500000 0.000000 0.500000 Na\n0.218197 0.163715 0.802498 B\n0.281803 0.163715 0.302498 B\n0.781803 0.836285 0.197502 B\n0.718197 0.836285 0.697502 B\n0.772813 0.781618 0.024114 B\n0.727187 0.781618 0.524114 B\n0.227187 0.218382 0.975886 B\n0.272813 0.218382 0.475886 B\n0.298666 0.948281 0.697305 B\n0.201334 0.948281 0.197305 B\n0.701334 0.051719 0.302695 B\n0.798666 0.051719 0.802695 B\n0.990716 0.256455 0.742823 B\n0.509284 0.256455 0.242823 B\n0.009284 0.743545 0.257177 B\n0.490716 0.743545 0.757177 B\n0.191790 0.519543 0.289549 B\n0.308210 0.519543 0.789549 B\n0.808210 0.480457 0.710451 B\n0.691790 0.480457 0.210451 B\n0.500000 0.000000 0.000000 Cl\n0.000000 0.000000 0.500000 Cl\n0.241161 0.737788 0.201765 O\n0.258839 0.737788 0.701765 O\n0.758839 0.262212 0.798235 O\n0.741161 0.262212 0.298235 O\n0.803292 0.652877 0.746364 O\n0.696708 0.652877 0.246364 O\n0.196708 0.347123 0.253636 O\n0.303292 0.347123 0.753636 O\n0.799874 0.920036 0.069033 O\n0.700126 0.920036 0.569033 O\n0.200126 0.079964 0.930967 O\n0.299874 0.079964 0.430967 O\n0.243831 0.446022 0.900327 O\n0.256169 0.446022 0.400327 O\n0.756169 0.553978 0.099673 O\n0.743831 0.553978 0.599673 O\n0.931743 0.056362 0.800322 O\n0.568257 0.056362 0.300322 O\n0.068257 0.943638 0.199678 O\n0.431743 0.943638 0.699678 O\n0.250709 0.963463 0.795874 O\n0.249291 0.963463 0.295874 O\n0.749291 0.036537 0.204126 O\n0.750709 0.036537 0.704126 O\n0.391847 0.272452 0.238681 O\n0.108153 0.272452 0.738681 O\n0.608153 0.727548 0.761319 O\n0.891847 0.727548 0.261319 O\n0.932018 0.456801 0.687879 O\n0.567982 0.456801 0.187879 O\n0.067982 0.543199 0.312121 O\n0.432018 0.543199 0.812121 O\n0.230805 0.154353 0.090450 O\n0.269195 0.154353 0.590450 O\n0.769195 0.845647 0.909550 O\n0.730805 0.845647 0.409550 O\n0.939868 0.338155 0.978237 F\n0.560132 0.338155 0.478237 F\n0.060132 0.661845 0.021763 F\n0.439868 0.661845 0.521763 F\n",
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},
{
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