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{
"id": "mp-754894",
"created_at": "2022-09-04T14:44:09.555079Z",
"structure_string": "Li3 Mn4 O8\n1.0\n5.448077 -2.938569 0.000000\n5.448077 2.938569 0.000000\n3.863080 0.000000 4.836667\nLi Mn O\n3 4 8\ndirect\n0.142139 0.142139 0.142139 Li\n0.000000 0.000000 0.000000 Li\n0.857861 0.857861 0.857861 Li\n0.500000 0.500000 0.500000 Mn\n0.500000 0.000000 0.500000 Mn\n0.000000 0.500000 0.500000 Mn\n0.500000 0.500000 0.000000 Mn\n0.718511 0.244992 0.244992 O\n0.244992 0.244992 0.718511 O\n0.244992 0.718511 0.244992 O\n0.265255 0.265255 0.265255 O\n0.755008 0.281489 0.755008 O\n0.734745 0.734745 0.734745 O\n0.755008 0.755008 0.281489 O\n0.281489 0.755008 0.755008 O\n",
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{
"id": "mp-1214842",
"created_at": "2022-09-04T14:43:58.893246Z",
"structure_string": "Al8 Cr4 Si3\n1.0\n4.902946 0.026614 0.560654\n0.825706 4.856779 1.487205\n0.088059 0.059504 8.898848\nAl Cr Si\n8 4 3\ndirect\n0.054673 0.147583 0.180626 Al\n0.945327 0.852417 0.819374 Al\n0.580088 0.041490 0.122950 Al\n0.419912 0.958510 0.877050 Al\n0.176606 0.645232 0.135600 Al\n0.823394 0.354768 0.864400 Al\n0.495242 0.225915 0.371288 Al\n0.504758 0.774085 0.628712 Al\n0.323554 0.739340 0.376356 Cr\n0.676446 0.260660 0.623644 Cr\n0.703210 0.549203 0.100545 Cr\n0.296790 0.450797 0.899455 Cr\n0.000000 0.000000 0.500000 Si\n0.161415 0.413942 0.625830 Si\n0.838585 0.586058 0.374170 Si\n",
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"formula_full": "Al8 Cr4 Si3",
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"spacegroup": 2
},
{
"id": "mp-1045574",
"created_at": "2022-09-04T14:44:07.451846Z",
"structure_string": "Li3 Ni4 O8\n1.0\n-0.002952 -0.001767 5.106725\n5.548330 0.076447 -1.714386\n-2.959656 4.831789 0.000037\nLi Ni O\n3 4 8\ndirect\n0.000004 0.000008 0.000004 Li\n0.000009 0.500025 0.000010 Li\n0.000008 0.500024 0.500015 Li\n0.508068 0.503157 0.251583 Ni\n0.491914 0.496826 0.748410 Ni\n0.500017 0.999997 0.748418 Ni\n0.500006 0.999995 0.251575 Ni\n0.293581 0.736733 0.368356 O\n0.706425 0.263271 0.631646 O\n0.278663 0.743502 0.871737 O\n0.721337 0.256499 0.128264 O\n0.284534 0.285732 0.901972 O\n0.284536 0.285738 0.383760 O\n0.715450 0.714243 0.616230 O\n0.715453 0.714250 0.098019 O\n",
"nsites": 15,
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"elements": [
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"density": 4.614884781848943,
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"volume": 138.02493445398946,
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"formula_full": "Li3 Ni4 O8",
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"energy": -88.70828694,
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"spacegroup": 12
},
{
"id": "mp-1003764",
"created_at": "2022-09-04T14:44:05.372086Z",
"structure_string": "K12 Mn16 O32\n1.0\n6.388401 0.000000 0.000000\n0.904605 10.316596 0.000000\n1.085342 4.079522 12.498322\nK Mn O\n12 16 32\ndirect\n0.745083 0.711693 0.752628 K\n0.751526 0.702354 0.251524 K\n0.473099 0.079121 0.748195 K\n0.030676 0.392877 0.247171 K\n0.479898 0.056731 0.251153 K\n0.249363 0.704931 0.252238 K\n0.234591 0.783108 0.749931 K\n0.003420 0.411465 0.750796 K\n0.966249 0.082425 0.745898 K\n0.979154 0.056963 0.247831 K\n0.496718 0.421480 0.750249 K\n0.532028 0.398450 0.252574 K\n0.246133 0.742702 0.001125 Mn\n0.235730 0.746094 0.497386 Mn\n0.737067 0.242778 0.999917 Mn\n0.743107 0.244106 0.502580 Mn\n0.748632 0.741570 0.002175 Mn\n0.742467 0.744420 0.501190 Mn\n0.232253 0.242617 0.995775 Mn\n0.235364 0.245533 0.496231 Mn\n0.995797 0.991479 0.000270 Mn\n0.987289 0.992915 0.503771 Mn\n0.486122 0.492947 0.999343 Mn\n0.490060 0.496440 0.495491 Mn\n0.504362 0.992015 0.006776 Mn\n0.489665 0.992738 0.505601 Mn\n0.981898 0.493483 0.995583 Mn\n0.991234 0.496852 0.495498 Mn\n0.761325 0.942646 0.926466 O\n0.754154 0.944441 0.427819 O\n0.220644 0.432771 0.913066 O\n0.222954 0.440365 0.406388 O\n0.221082 0.937670 0.910523 O\n0.217373 0.939287 0.415115 O\n0.717096 0.432835 0.911256 O\n0.757751 0.446003 0.419252 O\n0.976798 0.685159 0.915639 O\n0.970594 0.687885 0.413086 O\n0.505663 0.189057 0.925248 O\n0.472201 0.182852 0.417279 O\n0.479718 0.687159 0.915949 O\n0.476900 0.689676 0.414792 O\n0.968404 0.183060 0.912896 O\n0.966779 0.181845 0.416061 O\n0.009618 0.802444 0.586446 O\n0.016495 0.805331 0.086594 O\n0.505480 0.305208 0.583045 O\n0.505015 0.296214 0.086791 O\n0.504512 0.799812 0.585470 O\n0.513502 0.803434 0.085711 O\n0.011054 0.307254 0.582472 O\n0.969274 0.292791 0.073770 O\n0.224634 0.545139 0.571338 O\n0.264859 0.549527 0.090103 O\n0.754428 0.049927 0.591501 O\n0.763029 0.051361 0.087630 O\n0.762859 0.551020 0.585897 O\n0.765499 0.549442 0.089395 O\n0.221206 0.044077 0.580556 O\n0.230034 0.045273 0.074228 O\n",
"nsites": 60,
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"elements": [
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"Mn",
"O"
],
"chemical_system": "K-Mn-O",
"density": 3.7499132919207345,
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"volume": 823.7213113428534,
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"formula_full": "K12 Mn16 O32",
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"energy": -435.83970755,
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{
"id": "mp-1192828",
"created_at": "2022-09-04T14:44:31.441371Z",
"structure_string": "Ca6 Cd16 Pt8\n1.0\n0.000000 6.868658 6.868658\n6.868658 0.000000 6.868658\n6.868658 6.868658 0.000000\nCa Cd Pt\n6 16 8\ndirect\n0.788912 0.788912 0.211088 Ca\n0.211088 0.788912 0.211088 Ca\n0.788912 0.211088 0.211088 Ca\n0.211088 0.211088 0.788912 Ca\n0.788912 0.211088 0.788912 Ca\n0.211088 0.788912 0.788912 Ca\n0.619707 0.619707 0.140879 Cd\n0.619707 0.140879 0.619707 Cd\n0.140879 0.619707 0.619707 Cd\n0.619707 0.619707 0.619707 Cd\n0.380293 0.380293 0.859121 Cd\n0.380293 0.859121 0.380293 Cd\n0.859121 0.380293 0.380293 Cd\n0.380293 0.380293 0.380293 Cd\n0.835221 0.835221 0.494338 Cd\n0.835221 0.494338 0.835221 Cd\n0.494338 0.835221 0.835221 Cd\n0.835221 0.835221 0.835221 Cd\n0.164779 0.164779 0.505662 Cd\n0.164779 0.505662 0.164779 Cd\n0.505662 0.164779 0.164779 Cd\n0.164779 0.164779 0.164779 Cd\n0.000000 0.000000 0.500000 Pt\n0.500000 0.000000 0.500000 Pt\n0.000000 0.500000 0.500000 Pt\n0.500000 0.500000 0.000000 Pt\n0.000000 0.500000 0.000000 Pt\n0.500000 0.000000 0.000000 Pt\n0.500000 0.500000 0.500000 Pt\n0.000000 0.000000 0.000000 Pt\n",
"nsites": 30,
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"Cd",
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],
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"formula_full": "Ca6 Cd16 Pt8",
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{
"id": "mp-674310",
"created_at": "2022-09-04T14:44:42.860500Z",
"structure_string": "Cr4 Cu3 Se8\n1.0\n-3.723278 3.750595 5.317004\n3.723278 -3.750595 5.317004\n3.723278 3.750595 -5.317004\nCr Cu Se\n4 3 8\ndirect\n0.754252 0.013600 0.259349 Cr\n0.754252 0.494903 0.740651 Cr\n0.769102 0.009057 0.760045 Cr\n0.249012 0.009057 0.239955 Cr\n0.118603 0.618603 0.500000 Cu\n0.351387 0.851387 0.500000 Cu\n0.374687 0.374687 0.000000 Cu\n0.991903 0.226935 0.235032 Se\n0.971608 0.750767 0.220840 Se\n0.991903 0.756871 0.764968 Se\n0.529927 0.750767 0.779160 Se\n0.980957 0.244480 0.736477 Se\n0.508004 0.244480 0.263523 Se\n0.512202 0.250529 0.738326 Se\n0.512202 0.773876 0.261674 Se\n",
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{
"id": "mp-1209618",
"created_at": "2022-09-04T14:44:14.030084Z",
"structure_string": "Pr6 Co16 Sn8\n1.0\n0.000000 0.000000 -7.655757\n-4.519227 -7.827529 0.000000\n-4.519227 7.827529 0.000000\nPr Co Sn\n6 16 8\ndirect\n0.782848 0.474876 0.949751 Pr\n0.782848 0.474876 0.525124 Pr\n0.282848 0.525124 0.050249 Pr\n0.782848 0.050249 0.525124 Pr\n0.282848 0.525124 0.474876 Pr\n0.282848 0.949751 0.474876 Pr\n0.613540 0.666667 0.333333 Co\n0.113540 0.333333 0.666667 Co\n0.756787 0.094023 0.188045 Co\n0.756787 0.094023 0.905977 Co\n0.256787 0.905977 0.811955 Co\n0.756787 0.811955 0.905977 Co\n0.256787 0.905977 0.094023 Co\n0.256787 0.188045 0.094023 Co\n0.947943 0.845619 0.691239 Co\n0.947943 0.845619 0.154381 Co\n0.447943 0.154381 0.308761 Co\n0.947943 0.308761 0.154381 Co\n0.447943 0.154381 0.845619 Co\n0.447943 0.691239 0.845619 Co\n0.003541 0.000000 0.000000 Co\n0.503541 0.000000 0.000000 Co\n0.963009 0.666667 0.333333 Sn\n0.463009 0.333333 0.666667 Sn\n0.574092 0.830315 0.660630 Sn\n0.574092 0.830315 0.169685 Sn\n0.074092 0.169685 0.339370 Sn\n0.574092 0.339370 0.169685 Sn\n0.074092 0.169685 0.830315 Sn\n0.074092 0.660630 0.830315 Sn\n",
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{
"id": "mp-755947",
"created_at": "2022-09-04T14:44:13.752875Z",
"structure_string": "Li3 Cr4 S8\n1.0\n6.793219 -3.484774 0.000000\n6.793219 3.484774 0.000000\n5.005606 0.000000 5.765014\nLi Cr S\n3 4 8\ndirect\n0.137822 0.642442 0.642442 Li\n0.642442 0.137822 0.642442 Li\n0.642442 0.642442 0.137822 Li\n0.998615 0.998615 0.998615 Cr\n0.487795 0.004609 0.487795 Cr\n0.004609 0.487795 0.487795 Cr\n0.487795 0.487795 0.004609 Cr\n0.731473 0.731473 0.731473 S\n0.233817 0.233817 0.729427 S\n0.764614 0.263448 0.764614 S\n0.263448 0.764614 0.764614 S\n0.233817 0.729427 0.233817 S\n0.729427 0.233817 0.233817 S\n0.764614 0.764614 0.263448 S\n0.259094 0.259094 0.259094 S\n",
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"formula_full": "Li3 Cr4 S8",
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{
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"structure_string": "Nd4 Co3 Ge8\n1.0\n4.199414 0.000000 0.000000\n0.000000 4.255827 0.000000\n0.000000 0.000000 16.609688\nNd Co Ge\n4 3 8\ndirect\n0.000000 0.000000 0.104554 Nd\n0.000000 0.500000 0.606745 Nd\n0.500000 0.500000 0.390453 Nd\n0.500000 0.000000 0.892862 Nd\n0.000000 0.500000 0.817613 Co\n0.500000 0.500000 0.186706 Co\n0.500000 0.000000 0.683456 Co\n0.000000 0.500000 0.251749 Ge\n0.000000 0.000000 0.750252 Ge\n0.500000 0.000000 0.252371 Ge\n0.500000 0.500000 0.749655 Ge\n0.000000 0.000000 0.451205 Ge\n0.000000 0.500000 0.955126 Ge\n0.500000 0.500000 0.046664 Ge\n0.500000 0.000000 0.545088 Ge\n",
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{
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"structure_string": "Li3 Ti4 O8\n1.0\n5.802242 0.000000 0.000000\n0.000000 4.938679 0.000000\n0.000000 0.072849 4.985630\nLi Ti O\n3 4 8\ndirect\n0.070124 0.000000 0.500000 Li\n0.743369 0.500000 0.000000 Li\n0.236513 0.500000 0.000000 Li\n0.758821 0.500000 0.500000 Ti\n0.514558 0.000000 0.000000 Ti\n0.284741 0.500000 0.500000 Ti\n0.007161 0.000000 0.000000 Ti\n0.768138 0.813327 0.219896 O\n0.258803 0.816185 0.222745 O\n0.018509 0.317923 0.274373 O\n0.768138 0.186673 0.780104 O\n0.258803 0.183815 0.777255 O\n0.516407 0.325694 0.259327 O\n0.516407 0.674306 0.740673 O\n0.018509 0.682077 0.725627 O\n",
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"elements": [
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],
"chemical_system": "Li-O-Ti",
"density": 3.955184544192477,
"density_atomic": 0.10499402296567459,
"volume": 142.86527533956775,
"volume_molar": 5.735698652073558,
"formula_full": "Li3 Ti4 O8",
"formula_reduced": "Li3Ti4O8",
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"updated_at": "2021-11-28T01:36:59.180000Z",
"spacegroup": 3
},
{
"id": "mp-1325410",
"created_at": "2022-09-04T14:45:29.050435Z",
"structure_string": "Li12 Mn16 O32\n1.0\n5.765707 0.000000 0.000000\n-0.003732 9.955230 0.000000\n-0.003222 -0.296060 11.437528\nLi Mn O\n12 16 32\ndirect\n0.748610 0.655276 0.540734 Li\n0.499845 0.530926 0.317952 Li\n0.984863 0.534709 0.315030 Li\n0.740934 0.127681 0.092860 Li\n0.246307 0.066662 0.796041 Li\n0.744344 0.053264 0.813582 Li\n0.251390 0.344724 0.459266 Li\n0.015137 0.465291 0.684970 Li\n0.500155 0.469074 0.682048 Li\n0.238112 0.946761 0.186467 Li\n0.736019 0.933035 0.203955 Li\n0.259066 0.872319 0.907140 Li\n0.489368 0.804846 0.377538 Mn\n0.992039 0.806365 0.372249 Mn\n0.494643 0.658632 0.838754 Mn\n0.990760 0.655618 0.841239 Mn\n0.009240 0.344382 0.158761 Mn\n0.505357 0.341368 0.161246 Mn\n0.007961 0.193635 0.627751 Mn\n0.510632 0.195154 0.622462 Mn\n0.244232 0.325295 0.875674 Mn\n0.741393 0.326398 0.864221 Mn\n0.235728 0.140706 0.334988 Mn\n0.738646 0.157990 0.342844 Mn\n0.261354 0.842010 0.657156 Mn\n0.764272 0.859294 0.665012 Mn\n0.258607 0.673602 0.135779 Mn\n0.755768 0.674705 0.124326 Mn\n0.243736 0.066626 0.632682 O\n0.743100 0.066617 0.640694 O\n0.242229 0.303167 0.054389 O\n0.738274 0.303749 0.050111 O\n0.261726 0.696251 0.949889 O\n0.757771 0.696833 0.945611 O\n0.256900 0.933383 0.359306 O\n0.756264 0.933374 0.367318 O\n0.989021 0.550677 0.139362 O\n0.490343 0.539172 0.144321 O\n0.989111 0.801453 0.547866 O\n0.506248 0.803366 0.559642 O\n0.493752 0.196634 0.440358 O\n0.010889 0.198547 0.452134 O\n0.509657 0.460828 0.855679 O\n0.010979 0.449323 0.860638 O\n0.492958 0.191617 0.846337 O\n0.995438 0.194534 0.819336 O\n0.976609 0.114340 0.220318 O\n0.497449 0.132843 0.212440 O\n0.004562 0.805466 0.180664 O\n0.507042 0.808383 0.153663 O\n0.502551 0.867157 0.787560 O\n0.023391 0.885660 0.779682 O\n0.240755 0.670522 0.355856 O\n0.742625 0.666602 0.370574 O\n0.242201 0.632786 0.725348 O\n0.742859 0.633343 0.718677 O\n0.257375 0.333398 0.629426 O\n0.759245 0.329478 0.644144 O\n0.257141 0.366657 0.281323 O\n0.757799 0.367214 0.274652 O\n",
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"elements": [
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],
"chemical_system": "Li-Mn-O",
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"formula_full": "Li12 Mn16 O32",
"formula_reduced": "Li3Mn4O8",
"formula_anonymous": "A3B4C8",
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"updated_at": "2021-11-28T01:36:59.356000Z",
"spacegroup": 1
},
{
"id": "mp-1103513",
"created_at": "2022-09-04T14:45:29.391774Z",
"structure_string": "Li3 Mg8 Si4\n1.0\n6.575961 0.000000 0.000000\n0.000000 6.575961 0.000000\n0.000000 0.000000 6.575961\nLi Mg Si\n3 8 4\ndirect\n0.500000 0.000000 0.000000 Li\n0.000000 0.500000 0.000000 Li\n0.000000 0.000000 0.500000 Li\n0.254064 0.254064 0.254064 Mg\n0.745936 0.745936 0.254064 Mg\n0.745936 0.254064 0.745936 Mg\n0.254064 0.745936 0.745936 Mg\n0.254064 0.254064 0.745936 Mg\n0.745936 0.745936 0.745936 Mg\n0.745936 0.254064 0.254064 Mg\n0.254064 0.745936 0.254064 Mg\n0.000000 0.000000 0.000000 Si\n0.000000 0.500000 0.500000 Si\n0.500000 0.000000 0.500000 Si\n0.500000 0.500000 0.000000 Si\n",
"nsites": 15,
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"elements": [
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"Si"
],
"chemical_system": "Li-Mg-Si",
"density": 1.9130306680258498,
"density_atomic": 0.052748920033407996,
"volume": 284.3660114842143,
"volume_molar": 11.416614323451435,
"formula_full": "Li3 Mg8 Si4",
"formula_reduced": "Li3(Mg2Si)4",
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"updated_at": "2021-11-28T01:36:55.500000Z",
"spacegroup": 221
}
]
}