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{
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{
"id": "mp-567630",
"created_at": "2022-09-04T14:45:30.011347Z",
"structure_string": "Pr6\n1.0\n1.855444 -3.213723 0.000000\n1.855444 3.213723 0.000000\n0.000000 0.000000 18.376027\nPr\n6\ndirect\n0.992180 0.680239 0.916475 Pr\n0.319761 0.311940 0.249809 Pr\n0.688060 0.007820 0.583142 Pr\n0.007820 0.688060 0.416858 Pr\n0.680239 0.992180 0.083525 Pr\n0.311940 0.319761 0.750191 Pr\n",
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{
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"structure_string": "Al4 Ga4 Cl16\n1.0\n10.237499 0.000000 0.000000\n0.000000 7.277469 0.000000\n0.000000 6.713977 9.588664\nAl Ga Cl\n4 4 16\ndirect\n0.544970 0.425446 0.317533 Al\n0.044970 0.574554 0.182467 Al\n0.455030 0.574554 0.682467 Al\n0.955030 0.425446 0.817533 Al\n0.287010 0.935251 0.211408 Ga\n0.787010 0.064749 0.288592 Ga\n0.712990 0.064749 0.788592 Ga\n0.212990 0.935251 0.711408 Ga\n0.930461 0.783964 0.680480 Cl\n0.430461 0.216036 0.819520 Cl\n0.069539 0.216036 0.319520 Cl\n0.569539 0.783964 0.180480 Cl\n0.716656 0.262263 0.446266 Cl\n0.216656 0.737737 0.053734 Cl\n0.283344 0.737737 0.553734 Cl\n0.783344 0.262263 0.946266 Cl\n0.028954 0.716950 0.302037 Cl\n0.528954 0.283050 0.197963 Cl\n0.971046 0.283050 0.697963 Cl\n0.471046 0.716950 0.802037 Cl\n0.627779 0.635951 0.560728 Cl\n0.127779 0.364049 0.939272 Cl\n0.372221 0.364049 0.439272 Cl\n0.872221 0.635951 0.060728 Cl\n",
"nsites": 24,
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"elements": [
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],
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"volume": 714.3850165231663,
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"formula_full": "Al4 Ga4 Cl16",
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"updated_at": "2021-11-28T01:37:06.496000Z",
"spacegroup": 14
},
{
"id": "mp-571240",
"created_at": "2022-09-04T14:45:30.015099Z",
"structure_string": "K4 La20 C8 Cl40\n1.0\n15.275580 0.000000 0.000000\n0.000000 8.619711 0.000000\n0.000000 8.524140 14.991512\nK La C Cl\n4 20 8 40\ndirect\n0.452482 0.485017 0.762631 K\n0.047518 0.485017 0.262631 K\n0.547518 0.514983 0.237369 K\n0.952482 0.514983 0.737369 K\n0.244677 0.119987 0.230688 La\n0.463650 0.165995 0.584749 La\n0.963650 0.834005 0.915251 La\n0.264658 0.463536 0.459003 La\n0.536350 0.834005 0.415251 La\n0.744677 0.880013 0.269312 La\n0.559621 0.827079 0.921733 La\n0.940379 0.827079 0.421733 La\n0.259654 0.916194 0.559762 La\n0.735342 0.536464 0.540997 La\n0.740346 0.083806 0.440238 La\n0.764658 0.536464 0.040997 La\n0.240346 0.916194 0.059762 La\n0.235342 0.463536 0.959003 La\n0.440379 0.172921 0.078267 La\n0.759654 0.083806 0.940238 La\n0.255323 0.119987 0.730688 La\n0.036350 0.165995 0.084749 La\n0.059621 0.172921 0.578267 La\n0.755323 0.880013 0.769312 La\n0.287429 0.168404 0.082357 C\n0.787429 0.831596 0.417643 C\n0.190684 0.165761 0.082295 C\n0.809316 0.834239 0.917705 C\n0.690684 0.834239 0.417705 C\n0.309316 0.165761 0.582295 C\n0.212571 0.168404 0.582357 C\n0.712571 0.831596 0.917643 C\n0.442607 0.112721 0.765866 Cl\n0.080478 0.533434 0.432033 Cl\n0.726763 0.757515 0.127086 Cl\n0.738677 0.257051 0.244149 Cl\n0.050956 0.505255 0.913537 Cl\n0.238677 0.742949 0.255851 Cl\n0.557393 0.887279 0.234134 Cl\n0.428290 0.839647 0.066146 Cl\n0.445172 0.840663 0.581314 Cl\n0.427876 0.195297 0.237917 Cl\n0.072124 0.195297 0.737917 Cl\n0.813596 0.157750 0.087656 Cl\n0.261323 0.742949 0.755851 Cl\n0.273237 0.242485 0.872914 Cl\n0.230346 0.511282 0.122787 Cl\n0.554828 0.159337 0.418686 Cl\n0.773237 0.757515 0.627086 Cl\n0.928290 0.160353 0.433854 Cl\n0.313596 0.842250 0.412344 Cl\n0.580478 0.466566 0.067967 Cl\n0.550956 0.494745 0.586463 Cl\n0.571710 0.160353 0.933854 Cl\n0.927876 0.804703 0.262083 Cl\n0.269654 0.511282 0.622787 Cl\n0.186404 0.842250 0.912344 Cl\n0.449044 0.505255 0.413537 Cl\n0.919522 0.466566 0.567967 Cl\n0.945172 0.159337 0.918686 Cl\n0.057393 0.112721 0.265866 Cl\n0.949044 0.494745 0.086463 Cl\n0.572124 0.804703 0.762083 Cl\n0.761323 0.257051 0.744149 Cl\n0.942607 0.887279 0.734134 Cl\n0.226763 0.242485 0.372914 Cl\n0.419522 0.533434 0.932033 Cl\n0.769654 0.488718 0.877213 Cl\n0.686404 0.157750 0.587656 Cl\n0.054828 0.840663 0.081314 Cl\n0.730346 0.488718 0.377213 Cl\n0.071710 0.839647 0.566146 Cl\n",
"nsites": 72,
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"elements": [
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"C",
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"chemical_system": "C-Cl-K-La",
"density": 3.742373825827128,
"density_atomic": 0.0364751129635576,
"volume": 1973.948650191582,
"volume_molar": 16.510273089535705,
"formula_full": "K4 La20 C8 Cl40",
"formula_reduced": "KLa5(CCl5)2",
"formula_anonymous": "AB2C5D10",
"energy": -418.38460775,
"energy_per_atom": -5.810897329861111,
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"updated_at": "2021-11-28T01:37:02.277000Z",
"spacegroup": 14
},
{
"id": "mp-625445",
"created_at": "2022-09-04T14:45:30.065584Z",
"structure_string": "H4 S2 O8\n1.0\n2.408652 4.091159 0.000000\n-2.408652 4.091159 0.000000\n0.000000 3.203869 8.499948\nH S O\n4 2 8\ndirect\n0.466338 0.698962 0.390288 H\n0.698962 0.466338 0.890288 H\n0.272411 0.246624 0.168268 H\n0.246624 0.272411 0.668268 H\n0.092716 0.871769 0.255268 S\n0.871769 0.092716 0.755268 S\n0.317198 0.682523 0.136554 O\n0.236517 0.727916 0.411783 O\n0.727916 0.236517 0.911783 O\n0.682523 0.317198 0.636554 O\n0.060283 0.232023 0.204674 O\n0.760287 0.911168 0.302928 O\n0.911168 0.760287 0.802928 O\n0.232023 0.060283 0.704674 O\n",
"nsites": 14,
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"elements": [
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"S",
"O"
],
"chemical_system": "H-O-S",
"density": 1.9444023569093933,
"density_atomic": 0.08357210760200878,
"volume": 167.520006395812,
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"formula_full": "H4 S2 O8",
"formula_reduced": "H2SO4",
"formula_anonymous": "AB2C4",
"energy": -82.49364061,
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"updated_at": "2021-11-28T01:37:07.504000Z",
"spacegroup": 9
},
{
"id": "mp-1177896",
"created_at": "2022-09-04T14:45:30.017211Z",
"structure_string": "Li6 Mn3 V3 P12 O42\n1.0\n4.850039 0.000000 0.000000\n2.261971 6.679660 0.000000\n0.119121 0.215383 24.987721\nLi Mn V P O\n6 3 3 12 42\ndirect\n0.172536 0.325257 0.620278 Li\n0.173869 0.326797 0.953992 Li\n0.176906 0.325786 0.287173 Li\n0.823137 0.676174 0.120237 Li\n0.825393 0.673265 0.453635 Li\n0.823342 0.675579 0.786793 Li\n0.213070 0.268802 0.499589 Mn\n0.785204 0.728617 0.666498 Mn\n0.785071 0.731094 0.999871 Mn\n0.216071 0.273091 0.166477 V\n0.214740 0.272669 0.833110 V\n0.785709 0.729224 0.333069 V\n0.402255 0.477967 0.059139 P\n0.398726 0.481686 0.393371 P\n0.401072 0.478225 0.725677 P\n0.213523 0.914664 0.261193 P\n0.212923 0.909205 0.595799 P\n0.213395 0.911413 0.928433 P\n0.789935 0.086330 0.095502 P\n0.787287 0.088198 0.428656 P\n0.788791 0.086695 0.762012 P\n0.599993 0.523498 0.226902 P\n0.599103 0.516597 0.559318 P\n0.601491 0.518444 0.893616 P\n0.051361 0.153172 0.108366 O\n0.049790 0.153765 0.775022 O\n0.057825 0.146141 0.442365 O\n0.131218 0.111272 0.898658 O\n0.133002 0.115468 0.232067 O\n0.126232 0.111074 0.567471 O\n0.188881 0.517958 0.011973 O\n0.186899 0.518168 0.678518 O\n0.189667 0.517566 0.345559 O\n0.250133 0.495135 0.780243 O\n0.250721 0.494767 0.113672 O\n0.243493 0.503612 0.446996 O\n0.395728 0.396344 0.225960 O\n0.391638 0.389754 0.557137 O\n0.391729 0.394908 0.891796 O\n0.601709 0.085105 0.145175 O\n0.601240 0.084785 0.478421 O\n0.599913 0.086173 0.811719 O\n0.597918 0.247251 0.051345 O\n0.596215 0.250092 0.385636 O\n0.596903 0.247626 0.717809 O\n0.404698 0.754502 0.218030 O\n0.404552 0.750911 0.885676 O\n0.402364 0.749755 0.552145 O\n0.397949 0.916175 0.310956 O\n0.400835 0.909977 0.645157 O\n0.397405 0.914360 0.978118 O\n0.604590 0.608246 0.057951 O\n0.608438 0.605377 0.391697 O\n0.603968 0.607864 0.724359 O\n0.753091 0.506877 0.281068 O\n0.749920 0.493096 0.613209 O\n0.755458 0.495591 0.947190 O\n0.812533 0.485050 0.179483 O\n0.809685 0.482286 0.511404 O\n0.811059 0.484030 0.845595 O\n0.873487 0.885660 0.067599 O\n0.872474 0.885933 0.734348 O\n0.868327 0.889818 0.399038 O\n0.948597 0.851704 0.274581 O\n0.943072 0.849547 0.609456 O\n0.941741 0.853823 0.942272 O\n",
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"formula_full": "Li6 Mn3 V3 P12 O42",
"formula_reduced": "Li2MnV(P2O7)2",
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"energy": -514.23410559,
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"spacegroup": 1
},
{
"id": "mp-861570",
"created_at": "2022-09-04T14:45:30.017692Z",
"structure_string": "Li4 Fe2 Co6 O16\n1.0\n2.876976 -4.982001 0.000918\n-2.949044 -5.023595 -0.042455\n2.854238 1.649275 -9.345455\nLi Fe Co O\n4 2 6 16\ndirect\n0.684674 0.630725 0.434813 Li\n0.183901 0.632163 0.935424 Li\n0.815319 0.369288 0.065183 Li\n0.316096 0.367842 0.564577 Li\n0.750020 0.499955 0.749823 Fe\n0.249996 0.500016 0.250139 Fe\n0.000128 0.999787 0.499888 Co\n0.249971 0.000011 0.250007 Co\n0.750019 0.000007 0.250010 Co\n0.499891 0.000175 0.000071 Co\n0.749996 0.999993 0.750031 Co\n0.250013 0.999993 0.750029 Co\n0.604163 0.791612 0.131730 O\n0.104289 0.791494 0.632567 O\n0.895833 0.208397 0.368276 O\n0.395715 0.208497 0.867441 O\n0.380606 0.780410 0.870114 O\n0.882928 0.778026 0.368645 O\n0.607105 0.785842 0.644633 O\n0.105966 0.787963 0.144902 O\n0.838656 0.780810 0.870222 O\n0.339058 0.778144 0.368687 O\n0.661267 0.219139 0.629733 O\n0.160992 0.221906 0.131354 O\n0.892871 0.214204 0.855309 O\n0.394029 0.212040 0.355159 O\n0.119520 0.219540 0.629841 O\n0.616976 0.222022 0.131394 O\n",
"nsites": 28,
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"elements": [
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"density": 4.552997260950831,
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"formula_full": "Li4 Fe2 Co6 O16",
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"energy": -190.29067105,
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"spacegroup": 166
},
{
"id": "mp-767490",
"created_at": "2022-09-04T14:45:30.019870Z",
"structure_string": "Li9 Ti12 Nb1 O30\n1.0\n5.136776 -0.000952 -0.001250\n-2.574467 1.482086 23.634605\n2.569212 -4.448247 -0.000443\nLi Ti Nb O\n9 12 1 30\ndirect\n0.025689 0.076953 0.025635 Li\n0.244696 0.737011 0.246297 Li\n0.608547 0.825442 0.608035 Li\n0.389969 0.170131 0.390176 Li\n0.473557 0.420782 0.473606 Li\n0.526553 0.580093 0.527077 Li\n0.973819 0.921795 0.973942 Li\n0.891094 0.670428 0.889748 Li\n0.745528 0.236546 0.745503 Li\n0.104098 0.312727 0.104726 Ti\n0.161977 0.486144 0.162006 Ti\n0.204317 0.612325 0.204354 Ti\n0.065677 0.196507 0.065388 Ti\n0.295882 0.887730 0.295534 Ti\n0.662004 0.986103 0.661925 Ti\n0.338128 0.014220 0.338068 Ti\n0.432298 0.297626 0.432492 Ti\n0.566454 0.699484 0.566281 Ti\n0.703817 0.111496 0.703974 Ti\n0.796361 0.390367 0.796920 Ti\n0.838178 0.514550 0.838368 Ti\n0.931761 0.796472 0.932103 Nb\n0.005464 0.952855 0.350747 O\n0.010567 0.152456 0.383664 O\n0.596898 0.952921 0.005224 O\n0.149614 0.548176 0.494697 O\n0.350641 0.952903 0.596363 O\n0.253411 0.749439 0.626041 O\n0.125728 0.351264 0.459087 O\n0.095768 0.451367 0.849554 O\n0.244377 0.851163 0.984671 O\n0.367078 0.254547 0.124294 O\n0.508760 0.650719 0.262554 O\n0.621162 0.851201 0.244501 O\n0.506282 0.451387 0.095734 O\n0.263487 0.650625 0.879987 O\n0.124251 0.254613 0.763281 O\n0.869299 0.749808 0.255413 O\n0.766653 0.351189 0.125698 O\n0.495123 0.548057 0.903274 O\n0.383558 0.152418 0.758345 O\n0.458928 0.351152 0.766547 O\n0.623927 0.749708 0.870900 O\n0.758066 0.152414 0.010804 O\n0.904010 0.548113 0.149937 O\n0.881685 0.651077 0.506553 O\n0.763301 0.254630 0.367065 O\n0.649757 0.049660 0.404022 O\n0.849587 0.451357 0.506142 O\n0.403941 0.049593 0.995756 O\n0.985817 0.850968 0.620684 O\n0.995831 0.049630 0.649686 O\n",
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"volume": 539.9716808046514,
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"formula_full": "Li9 Ti12 Nb1 O30",
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"energy": -435.87855389,
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{
"id": "mp-1222665",
"created_at": "2022-09-04T14:45:30.024703Z",
"structure_string": "Li2 Mg1 Cd1 P2\n1.0\n-2.945588 -2.945588 0.000000\n0.000000 0.000000 -5.832014\n2.945588 -2.945588 0.000000\nLi Mg Cd P\n2 1 1 2\ndirect\n0.500000 0.746265 0.000000 Li\n0.000000 0.253735 0.500000 Li\n0.500000 0.000000 0.500000 Mg\n0.000000 0.500000 0.000000 Cd\n0.000000 0.000000 0.000000 P\n0.500000 0.500000 0.500000 P\n",
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"elements": [
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],
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