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{
"id": "mp-775890",
"created_at": "2022-09-04T14:45:21.776190Z",
"structure_string": "Li14 V12 O24 F24\n1.0\n-0.006495 4.947680 -0.018966\n-1.648662 -0.025176 7.364670\n21.038653 -0.055016 7.023809\nLi V O F\n14 12 24 24\ndirect\n0.744010 0.521950 0.122803 Li\n0.760311 0.029011 0.123815 Li\n0.253895 0.640509 0.212033 Li\n0.259509 0.128202 0.202007 Li\n0.236219 0.232072 0.306407 Li\n0.755563 0.679562 0.458617 Li\n0.742483 0.206821 0.455958 Li\n0.265935 0.789805 0.536581 Li\n0.257688 0.312136 0.544460 Li\n0.234506 0.895381 0.640326 Li\n0.746304 0.870551 0.783319 Li\n0.759929 0.357955 0.789447 Li\n0.252786 0.981270 0.872763 Li\n0.224271 0.541355 0.952436 Li\n0.230215 0.784134 0.055735 V\n0.270971 0.279382 0.052830 V\n0.762655 0.883887 0.279641 V\n0.730764 0.390152 0.278819 V\n0.260854 0.938013 0.387431 V\n0.222964 0.460470 0.388800 V\n0.767598 0.550485 0.613964 V\n0.731899 0.057907 0.611995 V\n0.265330 0.603783 0.723017 V\n0.222654 0.127009 0.722028 V\n0.728882 0.729397 0.947241 V\n0.761624 0.212525 0.945319 V\n0.951134 0.688557 0.013918 O\n0.114668 0.987657 0.061532 O\n0.560960 0.190297 0.013500 O\n0.384794 0.485086 0.059029 O\n0.881926 0.680615 0.272089 O\n0.061126 0.983913 0.319125 O\n0.594773 0.185288 0.270489 O\n0.431724 0.477921 0.323752 O\n0.558424 0.851927 0.343948 O\n0.949448 0.356089 0.351244 O\n0.108657 0.666598 0.395197 O\n0.387158 0.141315 0.392634 O\n0.594913 0.853358 0.604457 O\n0.882103 0.346038 0.605830 O\n0.063122 0.647892 0.653364 O\n0.432985 0.146372 0.657907 O\n0.559021 0.519515 0.677670 O\n0.387263 0.809358 0.726927 O\n0.949204 0.020941 0.685147 O\n0.105738 0.332175 0.729193 O\n0.620313 0.522821 0.942293 O\n0.442206 0.810711 0.988880 O\n0.887320 0.011083 0.942734 O\n0.060837 0.314489 0.987591 O\n0.549234 0.792383 0.103719 F\n0.962727 0.286082 0.105230 F\n0.077394 0.669715 0.130201 F\n0.437302 0.168085 0.127571 F\n0.579808 0.503763 0.201448 F\n0.451265 0.875574 0.227855 F\n0.924929 0.995522 0.203440 F\n0.072209 0.354633 0.234750 F\n0.958574 0.958947 0.437388 F\n0.544075 0.459569 0.439041 F\n0.439556 0.833181 0.460627 F\n0.080153 0.339629 0.464817 F\n0.927414 0.662561 0.537310 F\n0.579442 0.170657 0.534890 F\n0.454737 0.544881 0.561408 F\n0.072364 0.019567 0.568663 F\n0.953439 0.628731 0.770498 F\n0.071282 0.005331 0.798462 F\n0.538799 0.121521 0.774598 F\n0.438930 0.500277 0.793030 F\n0.581487 0.833810 0.872439 F\n0.903364 0.325358 0.873926 F\n0.051813 0.719368 0.900779 F\n0.447260 0.188334 0.900838 F\n",
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"F"
],
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"density_atomic": 0.08981809836415511,
"volume": 823.8874051861708,
"volume_molar": 6.704818816786857,
"formula_full": "Li14 V12 O24 F24",
"formula_reduced": "Li7V6(OF)12",
"formula_anonymous": "A6B7C12D12",
"energy": -500.8751427,
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"updated_at": "2021-11-28T01:37:09.391000Z",
"spacegroup": 1
},
{
"id": "mp-1044157",
"created_at": "2022-09-04T14:43:54.144773Z",
"structure_string": "Y4 Si2 Sn13 Sb2 O28\n1.0\n13.785738 3.145336 0.000000\n-13.785738 3.145336 0.000000\n0.000000 2.427880 9.500541\nY Si Sn Sb O\n4 2 13 2 28\ndirect\n0.057387 0.476497 0.643440 Y\n0.523503 0.942613 0.356560 Y\n0.942613 0.523503 0.356560 Y\n0.476497 0.057387 0.643440 Y\n0.169326 0.169326 0.285940 Si\n0.830674 0.830674 0.714060 Si\n0.883148 0.625632 0.659201 Sn\n0.657576 0.802099 0.335467 Sn\n0.374368 0.116852 0.340799 Sn\n0.116852 0.374368 0.340799 Sn\n0.342424 0.197901 0.664533 Sn\n0.299574 0.700426 0.000000 Sn\n0.197901 0.342424 0.664533 Sn\n0.000000 0.000000 0.000000 Sn\n0.430312 0.569688 0.000000 Sn\n0.802099 0.657576 0.335467 Sn\n0.625632 0.883148 0.659201 Sn\n0.569688 0.430312 0.000000 Sn\n0.700426 0.299574 0.000000 Sn\n0.856718 0.143282 0.000000 Sb\n0.143282 0.856718 0.000000 Sb\n0.761600 0.037693 0.385714 O\n0.161530 0.606913 0.388751 O\n0.913196 0.913196 0.264557 O\n0.332634 0.332634 0.122936 O\n0.838470 0.393087 0.611249 O\n0.238400 0.962307 0.614286 O\n0.995734 0.612932 0.124823 O\n0.004266 0.387068 0.875177 O\n0.667366 0.667366 0.877064 O\n0.084549 0.256247 0.887052 O\n0.146451 0.248172 0.363301 O\n0.962307 0.238400 0.614286 O\n0.387068 0.004266 0.875177 O\n0.743753 0.915451 0.112948 O\n0.751828 0.853549 0.636699 O\n0.086804 0.086804 0.735443 O\n0.256247 0.084549 0.887052 O\n0.915451 0.743753 0.112948 O\n0.612932 0.995734 0.124823 O\n0.097695 0.386635 0.110889 O\n0.902305 0.613365 0.889111 O\n0.248172 0.146451 0.363301 O\n0.386635 0.097695 0.110889 O\n0.606913 0.161530 0.388751 O\n0.853549 0.751828 0.636699 O\n0.613365 0.902305 0.889111 O\n0.037693 0.761600 0.385714 O\n0.393087 0.838470 0.611249 O\n",
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"density_atomic": 0.05947311442266024,
"volume": 823.9016987032074,
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"formula_full": "Y4 Si2 Sn13 Sb2 O28",
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"spacegroup": 12
},
{
"id": "mp-1176955",
"created_at": "2022-09-04T14:46:39.478722Z",
"structure_string": "Li12 Mn2 V6 P12 O48\n1.0\n5.858659 8.317602 0.000000\n-5.858659 8.317602 0.000000\n0.000000 8.241005 8.454093\nLi Mn V P O\n12 2 6 12 48\ndirect\n0.250815 0.249990 0.373422 Li\n0.624274 0.375726 0.750000 Li\n0.876829 0.374398 0.873399 Li\n0.124600 0.875400 0.750000 Li\n0.625602 0.123171 0.626601 Li\n0.249990 0.250815 0.873422 Li\n0.750010 0.749185 0.126578 Li\n0.374398 0.876829 0.373399 Li\n0.875400 0.124600 0.250000 Li\n0.123171 0.625602 0.126601 Li\n0.375726 0.624274 0.250000 Li\n0.749185 0.750010 0.626578 Li\n0.000000 0.000000 0.000000 Mn\n0.000000 0.000000 0.500000 Mn\n0.000000 0.500000 0.500000 V\n0.500000 0.500000 0.000000 V\n0.500000 0.500000 0.500000 V\n0.000000 0.500000 0.000000 V\n0.500000 0.000000 0.000000 V\n0.500000 0.000000 0.500000 V\n0.876694 0.373279 0.375699 P\n0.625409 0.374591 0.250000 P\n0.874523 0.125477 0.750000 P\n0.251709 0.252764 0.622737 P\n0.252764 0.251709 0.122737 P\n0.626721 0.123306 0.124301 P\n0.373279 0.876694 0.875699 P\n0.748291 0.747236 0.377263 P\n0.747236 0.748291 0.877263 P\n0.125477 0.874523 0.250000 P\n0.374591 0.625409 0.750000 P\n0.123306 0.626721 0.624301 P\n0.293602 0.394961 0.112566 O\n0.704475 0.381618 0.505553 O\n0.408921 0.493415 0.707834 O\n0.008567 0.406841 0.384544 O\n0.493415 0.408921 0.207834 O\n0.210297 0.390360 0.490328 O\n0.883525 0.298337 0.707645 O\n0.005386 0.087372 0.612447 O\n0.701663 0.116475 0.792355 O\n0.390360 0.210296 0.990328 O\n0.619073 0.201076 0.387625 O\n0.090728 0.497784 0.795082 O\n0.618382 0.295525 0.994447 O\n0.394961 0.293602 0.612566 O\n0.293923 0.111582 0.588709 O\n0.115611 0.215955 0.791601 O\n0.886261 0.197362 0.409937 O\n0.798924 0.380927 0.112375 O\n0.912628 0.994614 0.887553 O\n0.215955 0.115611 0.291601 O\n0.593159 0.991433 0.115456 O\n0.802638 0.113739 0.090063 O\n0.502216 0.909272 0.704918 O\n0.111582 0.293923 0.088709 O\n0.888418 0.706077 0.911291 O\n0.497784 0.090728 0.295082 O\n0.197362 0.886261 0.909937 O\n0.406841 0.008567 0.884544 O\n0.784045 0.884389 0.708399 O\n0.087372 0.005386 0.112447 O\n0.201076 0.619073 0.887625 O\n0.113739 0.802638 0.590063 O\n0.884389 0.784045 0.208399 O\n0.706077 0.888418 0.411291 O\n0.605039 0.706398 0.387434 O\n0.381618 0.704475 0.005553 O\n0.909272 0.502216 0.204918 O\n0.380927 0.798924 0.612375 O\n0.609640 0.789703 0.009672 O\n0.298337 0.883525 0.207645 O\n0.994614 0.912628 0.387553 O\n0.116475 0.701663 0.292355 O\n0.789703 0.609640 0.509672 O\n0.506585 0.591079 0.792166 O\n0.991433 0.593159 0.615456 O\n0.591079 0.506585 0.292166 O\n0.295525 0.618382 0.494447 O\n0.706398 0.605039 0.887434 O\n",
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"volume": 823.9357992150098,
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"formula_full": "Li12 Mn2 V6 P12 O48",
"formula_reduced": "Li6MnV3(PO4)6",
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"updated_at": "2021-11-28T01:37:47.496000Z",
"spacegroup": 15
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{
"id": "mp-530557",
"created_at": "2022-09-04T14:45:14.204486Z",
"structure_string": "Ti10 Mn20 O40\n1.0\n5.381712 0.081784 3.061564\n1.872650 5.030005 3.059116\n0.004468 -0.012280 30.608501\nTi Mn O\n10 20 40\ndirect\n0.008607 0.000095 0.999534 Ti\n0.131531 0.620428 0.125415 Ti\n0.620469 0.130481 0.125636 Ti\n0.125601 0.625669 0.324859 Ti\n0.625662 0.125488 0.324885 Ti\n0.125525 0.624983 0.524904 Ti\n0.625503 0.125246 0.524919 Ti\n0.126177 0.625076 0.724361 Ti\n0.626436 0.125332 0.724818 Ti\n0.143362 0.624865 0.920893 Ti\n0.242307 0.246442 0.051104 Mn\n0.240291 0.241314 0.252579 Mn\n0.631509 0.625380 0.024466 Mn\n0.008516 0.008141 0.197706 Mn\n0.626418 0.627908 0.124476 Mn\n0.626642 0.626149 0.224658 Mn\n0.241193 0.241953 0.451637 Mn\n0.009065 0.008137 0.398268 Mn\n0.625343 0.625358 0.324984 Mn\n0.241482 0.241154 0.651554 Mn\n0.009436 0.008021 0.598177 Mn\n0.625421 0.625316 0.424900 Mn\n0.625069 0.624987 0.525016 Mn\n0.238707 0.253524 0.849577 Mn\n0.007719 0.001165 0.800800 Mn\n0.626035 0.625065 0.624790 Mn\n0.626431 0.624677 0.724887 Mn\n0.626493 0.128072 0.925364 Mn\n0.629791 0.624818 0.824302 Mn\n0.625285 0.622021 0.925473 Mn\n0.376725 0.374427 0.080869 O\n0.371627 0.372335 0.170401 O\n0.361636 0.835492 0.080941 O\n0.833270 0.360974 0.081673 O\n0.373502 0.373085 0.281210 O\n0.418595 0.887158 0.168586 O\n0.371770 0.372004 0.369723 O\n0.888291 0.418792 0.168292 O\n0.883560 0.882371 0.075454 O\n0.364377 0.833774 0.280550 O\n0.833410 0.364853 0.280511 O\n0.877482 0.876626 0.168347 O\n0.372199 0.371269 0.481531 O\n0.417216 0.884744 0.369688 O\n0.372209 0.372155 0.569620 O\n0.885311 0.416849 0.369639 O\n0.879116 0.878911 0.279859 O\n0.364912 0.833175 0.480201 O\n0.833001 0.365221 0.480165 O\n0.877497 0.877820 0.368589 O\n0.373077 0.369485 0.681355 O\n0.417575 0.883332 0.570125 O\n0.376325 0.373621 0.768171 O\n0.884810 0.416582 0.569896 O\n0.366349 0.832519 0.679593 O\n0.878090 0.877667 0.480278 O\n0.833784 0.365980 0.679328 O\n0.878013 0.877962 0.568502 O\n0.419762 0.880603 0.770933 O\n0.354808 0.395946 0.878703 O\n0.886452 0.413247 0.770387 O\n0.354567 0.395316 0.970508 O\n0.878563 0.875834 0.680188 O\n0.355678 0.844844 0.878328 O\n0.839288 0.393032 0.874739 O\n0.880866 0.880285 0.767640 O\n0.375793 0.870503 0.975933 O\n0.886966 0.374735 0.974590 O\n0.876831 0.852042 0.883989 O\n0.884674 0.867163 0.976022 O\n",
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{
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"created_at": "2022-09-04T14:44:11.334131Z",
"structure_string": "Cs4 Cr4 I12\n1.0\n7.044584 0.000000 0.000000\n0.000000 8.287951 0.000000\n0.000000 0.000000 14.112466\nCs Cr I\n4 4 12\ndirect\n0.750000 0.000000 0.666195 Cs\n0.250000 0.000000 0.333805 Cs\n0.750000 0.500000 0.166195 Cs\n0.250000 0.500000 0.833805 Cs\n0.500000 0.000000 0.000000 Cr\n0.000000 0.000000 0.000000 Cr\n0.000000 0.500000 0.500000 Cr\n0.500000 0.500000 0.500000 Cr\n0.284836 0.755722 0.082788 I\n0.715164 0.255722 0.417212 I\n0.215164 0.244278 0.082788 I\n0.784836 0.755722 0.917212 I\n0.284836 0.744278 0.582788 I\n0.715164 0.244278 0.917212 I\n0.750000 0.000000 0.156074 I\n0.215164 0.255722 0.582788 I\n0.250000 0.500000 0.343926 I\n0.750000 0.500000 0.656074 I\n0.250000 0.000000 0.843926 I\n0.784836 0.744278 0.417212 I\n",
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{
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"updated_at": "2021-11-28T01:36:37.440000Z",
"spacegroup": 58
},
{
"id": "mp-1203992",
"created_at": "2022-09-04T14:48:20.318646Z",
"structure_string": "Tb4 H8 C8 S4 N4 O36\n1.0\n8.726311 0.000000 0.000000\n0.000000 6.642055 0.000000\n0.000000 6.125172 14.219066\nTb H C S N O\n4 8 8 4 4 36\ndirect\n0.734597 0.331214 0.416748 Tb\n0.765403 0.331214 0.916748 Tb\n0.265403 0.668786 0.583252 Tb\n0.234597 0.668786 0.083252 Tb\n0.894771 0.195667 0.596504 H\n0.605229 0.195667 0.096504 H\n0.105229 0.804333 0.403496 H\n0.394771 0.804333 0.903496 H\n0.037334 0.248889 0.531123 H\n0.462666 0.248889 0.031123 H\n0.962666 0.751111 0.468877 H\n0.537334 0.751111 0.968877 H\n0.025138 0.613790 0.272973 C\n0.474862 0.613790 0.772973 C\n0.974862 0.386210 0.727027 C\n0.525138 0.386210 0.227027 C\n0.020049 0.338724 0.263974 C\n0.479951 0.338724 0.763974 C\n0.979951 0.661276 0.736026 C\n0.520049 0.661276 0.236026 C\n0.334073 0.267691 0.472928 S\n0.165927 0.267691 0.972928 S\n0.665927 0.732309 0.527072 S\n0.834073 0.732309 0.027072 S\n0.829851 0.051553 0.181183 N\n0.670149 0.051553 0.681183 N\n0.170149 0.948447 0.818817 N\n0.329851 0.948447 0.318817 N\n0.504380 0.276731 0.483316 O\n0.995620 0.276731 0.983316 O\n0.495620 0.723269 0.516684 O\n0.004380 0.723269 0.016684 O\n0.259404 0.414895 0.513257 O\n0.240596 0.414895 0.013257 O\n0.740596 0.585105 0.486743 O\n0.759404 0.585105 0.986743 O\n0.291398 0.335518 0.374159 O\n0.208602 0.335518 0.874159 O\n0.708602 0.664482 0.625841 O\n0.791398 0.664482 0.125841 O\n0.280058 0.041156 0.530888 O\n0.219942 0.041156 0.030888 O\n0.719942 0.958844 0.469112 O\n0.780058 0.958844 0.969112 O\n0.939302 0.610852 0.336446 O\n0.560698 0.610852 0.836446 O\n0.060698 0.389148 0.663554 O\n0.439302 0.389148 0.163554 O\n0.932960 0.218799 0.324159 O\n0.567040 0.218799 0.824159 O\n0.067040 0.781201 0.675841 O\n0.432960 0.781201 0.175841 O\n0.104700 0.343474 0.200103 O\n0.395300 0.343474 0.700103 O\n0.895300 0.656526 0.799897 O\n0.604700 0.656526 0.299897 O\n0.114090 0.735382 0.214765 O\n0.385910 0.735382 0.714765 O\n0.885910 0.264618 0.785235 O\n0.614090 0.264618 0.285235 O\n0.928182 0.210686 0.534178 O\n0.571818 0.210686 0.034178 O\n0.071818 0.789314 0.465822 O\n0.428182 0.789314 0.965822 O\n",
"nsites": 64,
"nelements": 6,
"elements": [
"Tb",
"H",
"C",
"S",
"N",
"O"
],
"chemical_system": "C-H-N-O-S-Tb",
"density": 3.022523144952071,
"density_atomic": 0.07765613105335419,
"volume": 824.1461315659462,
"volume_molar": 7.754881267343137,
"formula_full": "Tb4 H8 C8 S4 N4 O36",
"formula_reduced": "TbH2C2SNO9",
"formula_anonymous": "ABCD2E2F9",
"energy": -445.39352874,
"energy_per_atom": -6.9592738865625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -419.21752874,
"band_gap": 0.4855,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.9992062,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:43.216000Z",
"spacegroup": 14
}
]
}