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{
"id": "mp-1198552",
"created_at": "2022-09-04T14:42:01.104083Z",
"structure_string": "Ta8 H144 C48 N24 Cl8 O4\n1.0\n11.709729 0.000000 0.000000\n0.000000 13.344710 0.000000\n-6.385871 0.000000 16.140141\nTa H C N Cl O\n8 144 48 24 8 4\ndirect\n0.081439 0.296562 0.686994 Ta\n0.081439 0.203438 0.186994 Ta\n0.918561 0.703438 0.313006 Ta\n0.918561 0.796562 0.813006 Ta\n0.365013 0.241051 0.687352 Ta\n0.365013 0.258949 0.187352 Ta\n0.634987 0.758949 0.312648 Ta\n0.634987 0.741051 0.812648 Ta\n0.256321 0.038245 0.525514 H\n0.256321 0.461755 0.025514 H\n0.743679 0.961755 0.474486 H\n0.743679 0.538245 0.974486 H\n0.235044 0.044739 0.622597 H\n0.235044 0.455261 0.122597 H\n0.764956 0.955261 0.377403 H\n0.764956 0.544739 0.877403 H\n0.359570 0.974142 0.613875 H\n0.359570 0.525858 0.113875 H\n0.640430 0.025858 0.386125 H\n0.640430 0.474142 0.886125 H\n0.539605 0.063853 0.602563 H\n0.539605 0.436147 0.102563 H\n0.460395 0.936147 0.397437 H\n0.460395 0.563853 0.897437 H\n0.519391 0.194333 0.576339 H\n0.519391 0.305667 0.076339 H\n0.480609 0.805667 0.423661 H\n0.480609 0.694333 0.923661 H\n0.423250 0.102211 0.508036 H\n0.423250 0.397789 0.008036 H\n0.576750 0.897789 0.491964 H\n0.576750 0.602211 0.991964 H\n0.701073 0.216490 0.825760 H\n0.701073 0.283510 0.325760 H\n0.298927 0.783510 0.174240 H\n0.298927 0.716490 0.674240 H\n0.616323 0.152795 0.731543 H\n0.616323 0.347205 0.231543 H\n0.383677 0.847205 0.268457 H\n0.383677 0.652795 0.768457 H\n0.635660 0.096738 0.828390 H\n0.635660 0.403262 0.328390 H\n0.364340 0.903262 0.171610 H\n0.364340 0.596738 0.671610 H\n0.522312 0.153622 0.909131 H\n0.522312 0.346378 0.409131 H\n0.477688 0.846378 0.090869 H\n0.477688 0.653622 0.590869 H\n0.442277 0.270744 0.885114 H\n0.442277 0.229256 0.385114 H\n0.557723 0.729256 0.114886 H\n0.557723 0.770744 0.614886 H\n0.606008 0.267212 0.917064 H\n0.606008 0.232788 0.417064 H\n0.393992 0.732788 0.082936 H\n0.393992 0.767212 0.582936 H\n0.366323 0.464723 0.563013 H\n0.366323 0.035277 0.063013 H\n0.633677 0.535277 0.436987 H\n0.633677 0.964723 0.936987 H\n0.295135 0.346303 0.527530 H\n0.295135 0.153697 0.027530 H\n0.704865 0.653697 0.472470 H\n0.704865 0.846303 0.972470 H\n0.440891 0.374929 0.521725 H\n0.440891 0.125071 0.021725 H\n0.559109 0.625071 0.478275 H\n0.559109 0.874929 0.978275 H\n0.609050 0.407332 0.638744 H\n0.609050 0.092668 0.138744 H\n0.390950 0.592668 0.361256 H\n0.390950 0.907332 0.861256 H\n0.623193 0.356332 0.737195 H\n0.623193 0.143668 0.237195 H\n0.376807 0.643668 0.262805 H\n0.376807 0.856332 0.762805 H\n0.544575 0.471773 0.702404 H\n0.544575 0.028227 0.202404 H\n0.455425 0.528227 0.297596 H\n0.455425 0.971773 0.797596 H\n0.825910 0.501150 0.589778 H\n0.825910 0.998850 0.089778 H\n0.174090 0.498850 0.410222 H\n0.174090 0.001150 0.910222 H\n0.805436 0.370860 0.602022 H\n0.805436 0.129140 0.102022 H\n0.194564 0.629140 0.397978 H\n0.194564 0.870860 0.897978 H\n0.836697 0.414500 0.514712 H\n0.836697 0.085500 0.014712 H\n0.163303 0.585500 0.485288 H\n0.163303 0.914500 0.985288 H\n0.028955 0.538304 0.563018 H\n0.028955 0.961696 0.063018 H\n0.971045 0.461696 0.436982 H\n0.971045 0.038304 0.936982 H\n0.147668 0.511110 0.660791 H\n0.147668 0.988890 0.160791 H\n0.852332 0.488890 0.339209 H\n0.852332 0.011110 0.839209 H\n0.009523 0.572117 0.656630 H\n0.009523 0.927883 0.156630 H\n0.990477 0.427883 0.343370 H\n0.990477 0.072117 0.843370 H\n0.898253 0.312674 0.832653 H\n0.898253 0.187326 0.332653 H\n0.101747 0.687326 0.167347 H\n0.101747 0.812674 0.667347 H\n0.867920 0.362212 0.731887 H\n0.867920 0.137788 0.231887 H\n0.132080 0.637788 0.268113 H\n0.132080 0.862212 0.768113 H\n0.960222 0.431099 0.820497 H\n0.960222 0.068901 0.320497 H\n0.039778 0.568901 0.179503 H\n0.039778 0.931099 0.679503 H\n0.149819 0.354955 0.914613 H\n0.149819 0.145045 0.414613 H\n0.850181 0.645045 0.085387 H\n0.850181 0.854955 0.585387 H\n0.213281 0.248154 0.882575 H\n0.213281 0.251846 0.382575 H\n0.786719 0.751846 0.117425 H\n0.786719 0.748154 0.617425 H\n0.080402 0.235380 0.909502 H\n0.080402 0.264620 0.409502 H\n0.919598 0.764620 0.090498 H\n0.919598 0.735380 0.590498 H\n0.788883 0.115629 0.597822 H\n0.788883 0.384371 0.097822 H\n0.211117 0.884371 0.402178 H\n0.211117 0.615629 0.902178 H\n0.818058 0.197322 0.683809 H\n0.818058 0.302678 0.183809 H\n0.181942 0.802678 0.316191 H\n0.181942 0.697322 0.816191 H\n0.906062 0.085765 0.694285 H\n0.906062 0.414235 0.194285 H\n0.093938 0.914235 0.305715 H\n0.093938 0.585765 0.805715 H\n0.947427 0.083587 0.542929 H\n0.947427 0.416413 0.042929 H\n0.052573 0.916413 0.457071 H\n0.052573 0.583587 0.957071 H\n0.008718 0.199126 0.522863 H\n0.008718 0.300874 0.022863 H\n0.991282 0.800874 0.477137 H\n0.991282 0.699126 0.977137 H\n0.846617 0.185182 0.497279 H\n0.846617 0.314818 0.997279 H\n0.153383 0.814818 0.502721 H\n0.153383 0.685182 0.002721 H\n0.303552 0.042833 0.593503 C\n0.303552 0.457167 0.093503 C\n0.696448 0.957167 0.406497 C\n0.696448 0.542833 0.906497 C\n0.471230 0.123078 0.573656 C\n0.471230 0.376922 0.073656 C\n0.528770 0.876922 0.426344 C\n0.528770 0.623078 0.926344 C\n0.619933 0.168638 0.794178 C\n0.619933 0.331362 0.294178 C\n0.380067 0.831362 0.205822 C\n0.380067 0.668638 0.705822 C\n0.519208 0.228418 0.880581 C\n0.519208 0.271582 0.380581 C\n0.480792 0.771582 0.119419 C\n0.480792 0.728418 0.619419 C\n0.383294 0.383637 0.559330 C\n0.383294 0.116363 0.059330 C\n0.616706 0.616363 0.440670 C\n0.616706 0.883637 0.940670 C\n0.561879 0.396484 0.682674 C\n0.561879 0.103516 0.182674 C\n0.438121 0.603516 0.317326 C\n0.438121 0.896484 0.817326 C\n0.858242 0.425696 0.581655 C\n0.858242 0.074304 0.081655 C\n0.141758 0.574304 0.418345 C\n0.141758 0.925696 0.918345 C\n0.048135 0.514374 0.627522 C\n0.048135 0.985626 0.127522 C\n0.951865 0.485626 0.372478 C\n0.951865 0.014374 0.872478 C\n0.938541 0.354893 0.793950 C\n0.938541 0.145107 0.293950 C\n0.061459 0.645107 0.206050 C\n0.061459 0.854893 0.706050 C\n0.127698 0.283981 0.878977 C\n0.127698 0.216019 0.378977 C\n0.872302 0.716019 0.121023 C\n0.872302 0.783981 0.621023 C\n0.861817 0.147911 0.652182 C\n0.861817 0.352089 0.152182 C\n0.138183 0.852089 0.347818 C\n0.138183 0.647911 0.847818 C\n0.938382 0.166032 0.542757 C\n0.938382 0.333968 0.042757 C\n0.061618 0.833968 0.457243 C\n0.061618 0.666032 0.957243 C\n0.989961 0.417842 0.629036 N\n0.989961 0.082158 0.129036 N\n0.010039 0.582158 0.370964 N\n0.010039 0.917842 0.870964 N\n0.048518 0.303365 0.793568 N\n0.048518 0.196635 0.293568 N\n0.951482 0.696635 0.206432 N\n0.951482 0.803365 0.706432 N\n0.949829 0.201225 0.625137 N\n0.949829 0.298775 0.125137 N\n0.050171 0.798775 0.374863 N\n0.050171 0.701225 0.874863 N\n0.447010 0.342547 0.642242 N\n0.447010 0.157453 0.142242 N\n0.552990 0.657453 0.357758 N\n0.552990 0.842547 0.857758 N\n0.508713 0.217642 0.794959 N\n0.508713 0.282358 0.294959 N\n0.491287 0.782358 0.205041 N\n0.491287 0.717642 0.705041 N\n0.382675 0.131325 0.614445 N\n0.382675 0.368675 0.114445 N\n0.617325 0.868675 0.385555 N\n0.617325 0.631325 0.885555 N\n0.293790 0.390338 0.776873 Cl\n0.293790 0.109662 0.276873 Cl\n0.706210 0.609662 0.223127 Cl\n0.706210 0.890338 0.723127 Cl\n0.236958 0.137531 0.762602 Cl\n0.236958 0.362469 0.262602 Cl\n0.763042 0.862469 0.237398 Cl\n0.763042 0.637531 0.737398 Cl\n0.192619 0.275570 0.627137 O\n0.192619 0.224430 0.127137 O\n0.807381 0.724430 0.372863 O\n0.807381 0.775570 0.872863 O\n",
"nsites": 236,
"nelements": 6,
"elements": [
"Ta",
"H",
"C",
"N",
"Cl",
"O"
],
"chemical_system": "C-Cl-H-N-O-Ta",
"density": 1.8784125012756132,
"density_atomic": 0.09357259936327778,
"volume": 2522.105847287356,
"volume_molar": 6.435795094908272,
"formula_full": "Ta8 H144 C48 N24 Cl8 O4",
"formula_reduced": "Ta2H36C12N6Cl2O",
"formula_anonymous": "AB2C2D6E12F36",
"energy": -1344.25488905,
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"energy_above_hull": null,
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"energy_uncorrected": -1327.93088905,
"band_gap": 2.6784,
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"total_magnetization": 0.1919423,
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"updated_at": "2021-11-28T01:35:34.145000Z",
"spacegroup": 14
},
{
"id": "mp-753729",
"created_at": "2022-09-04T14:42:01.683770Z",
"structure_string": "Li1 Mn1 V1 P2 H2 O10\n1.0\n5.338519 0.034382 -0.131756\n-1.849747 7.145131 -0.033326\n-0.840867 -2.094574 4.771573\nLi Mn V P H O\n1 1 1 2 2 10\ndirect\n0.582747 0.144965 0.211404 Li\n0.992305 0.996233 0.999498 Mn\n0.002602 0.504559 0.001383 V\n0.350171 0.231879 0.678370 P\n0.649584 0.772666 0.330002 P\n0.050134 0.342866 0.350720 H\n0.989345 0.667842 0.655940 H\n0.034069 0.721125 0.864700 O\n0.171903 0.373674 0.707261 O\n0.350215 0.634701 0.264767 O\n0.257595 0.077094 0.362504 O\n0.336293 0.130605 0.883305 O\n0.661639 0.889656 0.143091 O\n0.744776 0.924368 0.642753 O\n0.650716 0.355947 0.723293 O\n0.827368 0.630334 0.286092 O\n0.946704 0.276958 0.145966 O\n",
"nsites": 17,
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"elements": [
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],
"chemical_system": "H-Li-Mn-O-P-V",
"density": 3.0958667960037323,
"density_atomic": 0.09411057837554218,
"volume": 180.63856681618296,
"volume_molar": 6.3990051532454055,
"formula_full": "Li1 Mn1 V1 P2 H2 O10",
"formula_reduced": "LiMnVP2(HO5)2",
"formula_anonymous": "ABCD2E2F10",
"energy": -126.905131,
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"updated_at": "2021-11-28T01:35:31.261000Z",
"spacegroup": 1
},
{
"id": "mp-753528",
"created_at": "2022-09-04T14:39:37.232254Z",
"structure_string": "Li6 Fe1 Ni1 P2 C2 O14\n1.0\n8.470854 0.079319 -0.000521\n0.438434 4.956966 0.000336\n-0.000504 0.001040 6.495489\nLi Fe Ni P C O\n6 1 1 2 2 14\ndirect\n0.104343 0.784091 0.249969 Li\n0.272578 0.261673 0.016743 Li\n0.272647 0.261613 0.483147 Li\n0.725711 0.739956 0.519288 Li\n0.725731 0.739541 0.980832 Li\n0.894603 0.212873 0.749991 Li\n0.663351 0.216107 0.249986 Fe\n0.332815 0.792685 0.750047 Ni\n0.410629 0.726783 0.250040 P\n0.585836 0.271180 0.750019 P\n0.042247 0.687860 0.749967 C\n0.963366 0.312825 0.249952 C\n0.072553 0.938133 0.749943 O\n0.107177 0.380818 0.249955 O\n0.163709 0.503961 0.750032 O\n0.308007 0.834253 0.062920 O\n0.308023 0.834247 0.437078 O\n0.420748 0.165037 0.749969 O\n0.428334 0.411118 0.250127 O\n0.562550 0.587294 0.750086 O\n0.578196 0.824307 0.250064 O\n0.691183 0.165976 0.934979 O\n0.691173 0.166257 0.565047 O\n0.843206 0.499397 0.249816 O\n0.898349 0.618733 0.749932 O\n0.932932 0.063284 0.250071 O\n",
"nsites": 26,
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"elements": [
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],
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"density_atomic": 0.09540655211879881,
"volume": 272.51797096309684,
"volume_molar": 6.312083002959085,
"formula_full": "Li6 Fe1 Ni1 P2 C2 O14",
"formula_reduced": "Li6FeNiP2(CO7)2",
"formula_anonymous": "ABC2D2E6F14",
"energy": -184.46270048,
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"updated_at": "2021-11-28T01:34:28.246000Z",
"spacegroup": 6
},
{
"id": "mp-1236003",
"created_at": "2022-09-04T14:42:05.082091Z",
"structure_string": "Li1 Bi3 Pb1 W1 Cl1 O8\n1.0\n4.126545 0.000000 0.000000\n0.000000 4.084258 0.000000\n0.000000 0.000000 14.988879\nLi Bi Pb W Cl O\n1 3 1 1 1 8\ndirect\n0.500000 0.000000 0.443238 Li\n0.500000 0.500000 0.145100 Bi\n0.000000 0.000000 0.296536 Bi\n0.000000 0.000000 0.672643 Bi\n0.500000 0.500000 0.830910 Pb\n0.000000 0.000000 0.011661 W\n0.500000 0.500000 0.504349 Cl\n0.000000 0.000000 0.144297 O\n0.500000 0.000000 0.029341 O\n0.000000 0.500000 0.028092 O\n0.000000 0.000000 0.888247 O\n0.500000 0.000000 0.732340 O\n0.000000 0.500000 0.734315 O\n0.500000 0.000000 0.251471 O\n0.000000 0.500000 0.246406 O\n",
"nsites": 15,
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"elements": [
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"W",
"Cl",
"O"
],
"chemical_system": "Bi-Cl-Li-O-Pb-W",
"density": 7.811456448082162,
"density_atomic": 0.05937756059123109,
"volume": 252.62068449162948,
"volume_molar": 10.142115472640945,
"formula_full": "Li1 Bi3 Pb1 W1 Cl1 O8",
"formula_reduced": "LiBi3PbWClO8",
"formula_anonymous": "ABCDE3F8",
"energy": -96.29056668,
"energy_per_atom": -6.419371111999999,
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"updated_at": "2021-11-28T01:35:29.608000Z",
"spacegroup": 25
},
{
"id": "mp-1235403",
"created_at": "2022-09-04T14:42:06.555813Z",
"structure_string": "Sr4 Li1 Mn2 Cu3 S4 O4\n1.0\n-4.007662 4.242807 -0.054111\n-4.323633 -4.563239 0.195871\n-2.155912 1.849791 8.522908\nSr Li Mn Cu S O\n4 1 2 3 4 4\ndirect\n0.356045 0.098875 0.214286 Sr\n0.924800 0.541105 0.205542 Sr\n0.112552 0.497069 0.786510 Sr\n0.621447 0.922461 0.804330 Sr\n0.465329 0.682791 0.129734 Li\n0.560934 0.414512 0.925043 Mn\n0.013004 0.017847 0.000368 Mn\n0.512451 0.236870 0.515514 Cu\n0.463137 0.806939 0.476172 Cu\n0.971892 0.244243 0.516822 Cu\n0.177706 0.007251 0.665778 S\n0.684509 0.488454 0.643555 S\n0.327903 0.504525 0.383114 S\n0.803764 0.031538 0.351725 S\n0.206584 0.320281 0.019992 O\n0.767148 0.659230 0.984839 O\n0.718880 0.162338 0.982224 O\n0.254622 0.822002 0.048023 O\n",
"nsites": 18,
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"elements": [
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"Mn",
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"S",
"O"
],
"chemical_system": "Cu-Li-Mn-O-S-Sr",
"density": 4.51279620966509,
"density_atomic": 0.05753760269256232,
"volume": 312.8388941780989,
"volume_molar": 10.466443644129198,
"formula_full": "Sr4 Li1 Mn2 Cu3 S4 O4",
"formula_reduced": "Sr4LiMn2Cu3(SO)4",
"formula_anonymous": "AB2C3D4E4F4",
"energy": -107.3992413,
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"updated_at": "2021-11-28T01:35:32.044000Z",
"spacegroup": 1
},
{
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{
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"structure_string": "Mo6 C14 Br6 N2 Cl6 O14\n1.0\n7.247982 0.000000 0.000000\n-3.520622 12.495649 0.000000\n-0.665620 -2.401166 14.255308\nMo C Br N Cl O\n6 14 6 2 6 14\ndirect\n0.248257 0.809554 0.728724 Mo\n0.751743 0.190446 0.271276 Mo\n0.347943 0.558277 0.706420 Mo\n0.652057 0.441723 0.293580 Mo\n0.397175 0.718981 0.929320 Mo\n0.602825 0.281019 0.070680 Mo\n0.945334 0.603814 0.620819 C\n0.054666 0.396186 0.379181 C\n0.178600 0.471947 0.903746 C\n0.821400 0.528053 0.096254 C\n0.063927 0.832988 0.943428 C\n0.936072 0.167012 0.056572 C\n0.956407 0.194458 0.635961 C\n0.043593 0.805542 0.364039 C\n0.755408 0.071060 0.631726 C\n0.244592 0.928940 0.368274 C\n0.913242 0.122397 0.707347 C\n0.086758 0.877603 0.292653 C\n0.757357 0.169690 0.590422 C\n0.242643 0.830310 0.409578 C\n0.429096 0.724086 0.604278 Br\n0.570904 0.275914 0.395722 Br\n0.516689 0.905355 0.867976 Br\n0.483311 0.094645 0.132024 Br\n0.632117 0.612959 0.860375 Br\n0.367883 0.387041 0.139625 Br\n0.764476 0.189729 0.698548 N\n0.235524 0.810271 0.301452 N\n0.207595 0.964900 0.672618 Cl\n0.792405 0.035100 0.327382 Cl\n0.429620 0.411530 0.609147 Cl\n0.570380 0.588470 0.390853 Cl\n0.561942 0.764470 0.084089 Cl\n0.438058 0.235530 0.915911 Cl\n0.955121 0.697361 0.640761 O\n0.044879 0.302639 0.359239 O\n0.939681 0.512355 0.602634 O\n0.060319 0.487645 0.397366 O\n0.138869 0.399037 0.841875 O\n0.861131 0.600963 0.158125 O\n0.217234 0.546772 0.966493 O\n0.782766 0.453228 0.033507 O\n0.134391 0.786852 0.993610 O\n0.865609 0.213148 0.006390 O\n0.998833 0.878591 0.892403 O\n0.001167 0.121409 0.107597 O\n0.232051 0.673651 0.798085 O\n0.767949 0.326349 0.201915 O\n",
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"elements": [
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],
"chemical_system": "Br-C-Cl-Mo-N-O",
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"density_atomic": 0.037178229902463854,
"volume": 1291.0781423948044,
"volume_molar": 16.198029803460077,
"formula_full": "Mo6 C14 Br6 N2 Cl6 O14",
"formula_reduced": "Mo3C7Br3NCl3O7",
"formula_anonymous": "AB3C3D3E7F7",
"energy": -324.13024627,
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"updated_at": "2021-11-28T01:35:44.812000Z",
"spacegroup": 2
},
{
"id": "mp-697127",
"created_at": "2022-09-04T14:42:10.751977Z",
"structure_string": "K6 H2 Pd2 S4 Cl4 O12\n1.0\n5.311818 -7.658107 0.000000\n5.311818 7.658107 0.000000\n0.000000 0.000000 7.144028\nK H Pd S Cl O\n6 2 2 4 4 12\ndirect\n0.418500 0.863617 0.095273 K\n0.863617 0.418500 0.095273 K\n0.581500 0.136383 0.595273 K\n0.136383 0.581500 0.595273 K\n0.878882 0.878882 0.273176 K\n0.121118 0.121118 0.773176 K\n0.511247 0.511247 0.521772 H\n0.488753 0.488753 0.021772 H\n0.751983 0.751983 0.749972 Pd\n0.248017 0.248017 0.249972 Pd\n0.539035 0.757242 0.591946 S\n0.757242 0.539035 0.591946 S\n0.460965 0.242758 0.091946 S\n0.242758 0.460965 0.091946 S\n0.768962 0.991016 0.899175 Cl\n0.991016 0.768962 0.899175 Cl\n0.231038 0.008984 0.399175 Cl\n0.008984 0.231038 0.399175 Cl\n0.437268 0.816701 0.702509 O\n0.816701 0.437268 0.702509 O\n0.562732 0.183299 0.202509 O\n0.183299 0.562732 0.202509 O\n0.597400 0.854220 0.422749 O\n0.854220 0.597400 0.422749 O\n0.402600 0.145780 0.922749 O\n0.145780 0.402600 0.922749 O\n0.437664 0.594673 0.528038 O\n0.594673 0.437664 0.528038 O\n0.562336 0.405327 0.028038 O\n0.405327 0.562336 0.028038 O\n",
"nsites": 30,
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"elements": [
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"O"
],
"chemical_system": "Cl-H-K-O-Pd-S",
"density": 2.604192019512031,
"density_atomic": 0.05161589885282424,
"volume": 581.2162660489735,
"volume_molar": 11.667220553828425,
"formula_full": "K6 H2 Pd2 S4 Cl4 O12",
"formula_reduced": "K3HPdS2(ClO3)2",
"formula_anonymous": "ABC2D2E3F6",
"energy": -161.97415693,
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"updated_at": "2021-11-28T01:35:35.821000Z",
"spacegroup": 36
},
{
"id": "mp-778614",
"created_at": "2022-09-04T14:39:38.174937Z",
"structure_string": "Li4 Cr2 Ni3 Sn1 P6 O24\n1.0\n8.419752 0.000000 0.000000\n4.005777 7.714192 0.000000\n3.997775 2.560049 7.294408\nLi Cr Ni Sn P O\n4 2 3 1 6 24\ndirect\n0.254019 0.649113 0.850239 Li\n0.707443 0.359754 0.155252 Li\n0.365894 0.150326 0.706415 Li\n0.144509 0.702740 0.363430 Li\n0.989711 0.997336 0.998644 Cr\n0.507789 0.499984 0.500574 Cr\n0.854849 0.855247 0.852075 Ni\n0.646496 0.647578 0.644249 Ni\n0.353525 0.348279 0.351708 Ni\n0.148973 0.148010 0.153372 Sn\n0.749852 0.044798 0.457918 P\n0.445129 0.750723 0.041621 P\n0.056790 0.460816 0.752777 P\n0.942942 0.553709 0.254172 P\n0.561974 0.252680 0.949623 P\n0.253982 0.946074 0.558175 P\n0.895228 0.501957 0.693397 O\n0.695598 0.889553 0.482325 O\n0.945059 0.731951 0.087048 O\n0.453405 0.697000 0.893866 O\n0.978365 0.392480 0.193676 O\n0.748796 0.568705 0.403223 O\n0.751739 0.098558 0.926746 O\n0.552194 0.416607 0.769348 O\n0.817204 0.013805 0.606333 O\n0.403613 0.752979 0.576590 O\n0.903321 0.079271 0.254170 O\n0.601948 0.818589 0.994535 O\n0.401109 0.181212 0.988383 O\n0.099928 0.921839 0.747388 O\n0.592916 0.239928 0.431961 O\n0.191822 0.978271 0.397520 O\n0.428640 0.595325 0.235307 O\n0.239496 0.907819 0.075995 O\n0.254505 0.433040 0.596021 O\n0.041553 0.603414 0.817242 O\n0.527087 0.309594 0.107711 O\n0.078070 0.259577 0.906658 O\n0.314372 0.103837 0.523444 O\n0.100155 0.514522 0.323869 O\n",
"nsites": 40,
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"elements": [
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],
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"formula_full": "Li4 Cr2 Ni3 Sn1 P6 O24",
"formula_reduced": "Li4Cr2Ni3Sn(PO4)6",
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"energy": -293.58264076,
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"spacegroup": 1
},
{
"id": "mp-1235701",
"created_at": "2022-09-04T14:42:12.368915Z",
"structure_string": "Li1 Al2 H4 Pb2 O4 F6\n1.0\n5.883192 -0.390699 -1.622576\n-2.177308 6.947672 0.053972\n0.427735 0.225210 5.730587\nLi Al H Pb O F\n1 2 4 2 4 6\ndirect\n0.099455 0.642324 0.592353 Li\n0.189031 0.671047 0.116001 Al\n0.805338 0.325516 0.831884 Al\n0.255693 0.400443 0.888591 H\n0.761940 0.502117 0.185901 H\n0.254421 0.971451 0.872553 H\n0.755014 0.104281 0.169990 H\n0.734551 0.832105 0.802914 Pb\n0.253167 0.193510 0.369733 Pb\n0.147307 0.473726 0.876115 O\n0.845170 0.535719 0.053377 O\n0.134563 0.838850 0.869725 O\n0.863736 0.138409 0.058335 O\n0.165650 0.831860 0.343985 F\n0.786449 0.148832 0.602291 F\n0.228091 0.522166 0.373307 F\n0.769079 0.495994 0.591479 F\n0.506735 0.778756 0.142727 F\n0.486276 0.222527 0.821239 F\n",
"nsites": 19,
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"elements": [
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],
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"formula_full": "Li1 Al2 H4 Pb2 O4 F6",
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}
]
}