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{
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{
"id": "mp-542912",
"created_at": "2022-09-04T14:45:12.127606Z",
"structure_string": "Fe2 H24 Pt2 Cl12 O12\n1.0\n-0.879537 7.101250 -0.785396\n-7.222741 0.004835 8.014116\n7.084167 -0.121978 6.393924\nFe H Pt Cl O\n2 24 2 12 12\ndirect\n0.500013 0.499740 0.000255 Fe\n0.500291 0.000229 0.499898 Fe\n0.211553 0.176595 0.479993 H\n0.216969 0.677120 0.979079 H\n0.698030 0.219161 0.562799 H\n0.699714 0.721829 0.066136 H\n0.343374 0.955724 0.740027 H\n0.345401 0.457509 0.240603 H\n0.302052 0.781058 0.437253 H\n0.300127 0.278045 0.933655 H\n0.656702 0.044364 0.259830 H\n0.654327 0.542308 0.759613 H\n0.788351 0.823390 0.519921 H\n0.783138 0.322796 0.020948 H\n0.328930 0.841719 0.289979 H\n0.326382 0.337845 0.786869 H\n0.671188 0.158456 0.710092 H\n0.673722 0.662298 0.213111 H\n0.873381 0.938505 0.612602 H\n0.872309 0.438988 0.111263 H\n0.551801 0.900760 0.771875 H\n0.553313 0.400983 0.270709 H\n0.126747 0.061447 0.387356 H\n0.127758 0.560964 0.888750 H\n0.448340 0.099326 0.228035 H\n0.446349 0.598807 0.729611 H\n0.999995 0.500039 0.499948 Pt\n0.999978 0.000008 0.999936 Pt\n0.075691 0.050831 0.777178 Cl\n0.073839 0.550412 0.276355 Cl\n0.173023 0.673015 0.599631 Cl\n0.170614 0.173365 0.100795 Cl\n0.826988 0.327042 0.400319 Cl\n0.829293 0.826640 0.899084 Cl\n0.726304 0.622939 0.452266 Cl\n0.726213 0.122955 0.949131 Cl\n0.924227 0.949153 0.222740 Cl\n0.926151 0.449646 0.723604 Cl\n0.273662 0.377115 0.547652 Cl\n0.273713 0.877077 0.050760 Cl\n0.554315 0.078415 0.304451 O\n0.553057 0.576739 0.805245 O\n0.445981 0.921975 0.695491 O\n0.446444 0.422630 0.195075 O\n0.778580 0.913789 0.530119 O\n0.772415 0.413064 0.032728 O\n0.617548 0.163426 0.607865 O\n0.617047 0.668376 0.111742 O\n0.382562 0.836721 0.392179 O\n0.382925 0.331581 0.888258 O\n0.221516 0.086233 0.469834 O\n0.227661 0.586847 0.967349 O\n",
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"formula_full": "Fe2 H24 Pt2 Cl12 O12",
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"spacegroup": 148
},
{
"id": "mp-1188389",
"created_at": "2022-09-04T14:45:12.130502Z",
"structure_string": "Ca2 Se4 O14\n1.0\n7.244968 0.000000 0.000000\n0.625028 7.241933 0.000000\n2.256422 0.967624 6.867205\nCa Se O\n2 4 14\ndirect\n0.729383 0.847608 0.381089 Ca\n0.270617 0.152392 0.618911 Ca\n0.655137 0.370432 0.259199 Se\n0.344863 0.629568 0.740801 Se\n0.846588 0.872235 0.863015 Se\n0.153412 0.127765 0.136985 Se\n0.990275 0.289562 0.087549 O\n0.009725 0.710438 0.912451 O\n0.616463 0.167228 0.413806 O\n0.383537 0.832772 0.586194 O\n0.734732 0.522319 0.367711 O\n0.265268 0.477681 0.632289 O\n0.946348 0.071353 0.740643 O\n0.053652 0.928647 0.259357 O\n0.680043 0.903980 0.071838 O\n0.319957 0.096020 0.928162 O\n0.738941 0.805712 0.707421 O\n0.261059 0.194288 0.292579 O\n0.416256 0.461602 0.290288 O\n0.583744 0.538398 0.709712 O\n",
"nsites": 20,
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"elements": [
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"formula_full": "Ca2 Se4 O14",
"formula_reduced": "CaSe2O7",
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"spacegroup": 2
},
{
"id": "mp-1101239",
"created_at": "2022-09-04T14:45:12.140395Z",
"structure_string": "V6 O7 F5\n1.0\n4.735367 0.000000 0.000000\n0.362643 5.629014 0.000000\n0.370789 0.608853 7.726082\nV O F\n6 7 5\ndirect\n0.495871 0.830882 0.665054 V\n0.537657 0.525467 0.012602 V\n0.498706 0.164690 0.332488 V\n0.003111 0.332649 0.670324 V\n0.989972 0.664333 0.325544 V\n0.993492 0.993423 0.999778 V\n0.796156 0.702946 0.098432 O\n0.697201 0.206907 0.097799 O\n0.694066 0.530923 0.770403 O\n0.698698 0.864604 0.433341 O\n0.297595 0.133563 0.566463 O\n0.304569 0.466652 0.229240 O\n0.302339 0.793993 0.900773 O\n0.802627 0.366143 0.436343 F\n0.803429 0.032538 0.766145 F\n0.193688 0.964699 0.231283 F\n0.198447 0.294903 0.901483 F\n0.192375 0.630686 0.562505 F\n",
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"formula_full": "V6 O7 F5",
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{
"id": "mp-1177499",
"created_at": "2022-09-04T14:45:12.142745Z",
"structure_string": "Li6 V6 P16 O58\n1.0\n9.785021 0.000000 0.000000\n4.866265 8.493351 0.000000\n0.092640 0.030946 14.591413\nLi V P O\n6 6 16 58\ndirect\n0.921405 0.298982 0.948592 Li\n0.783383 0.918129 0.949430 Li\n0.291753 0.784268 0.952136 Li\n0.323074 0.910615 0.435859 Li\n0.220478 0.682721 0.543530 Li\n0.912603 0.085269 0.479474 Li\n0.565990 0.000346 0.745478 V\n0.437164 0.000452 0.249644 V\n0.571260 0.433051 0.251257 V\n0.438647 0.560611 0.750572 V\n0.003873 0.434859 0.746064 V\n0.995061 0.565689 0.257099 V\n0.913944 0.316361 0.160435 P\n0.776532 0.308796 0.659924 P\n0.919640 0.775866 0.661620 P\n0.668175 0.667085 0.863405 P\n0.661018 0.668082 0.369143 P\n0.775643 0.906185 0.161540 P\n0.693912 0.083700 0.336737 P\n0.319782 0.771681 0.162278 P\n0.687251 0.224874 0.838338 P\n0.318542 0.908897 0.656000 P\n0.227347 0.085660 0.832508 P\n0.334694 0.334893 0.635149 P\n0.331446 0.338380 0.138125 P\n0.084244 0.217734 0.338034 P\n0.228044 0.683467 0.337364 P\n0.087919 0.683566 0.840467 P\n0.004927 0.190018 0.416639 O\n0.911314 0.347903 0.673880 O\n0.769730 0.234917 0.920404 O\n0.745189 0.340532 0.172049 O\n0.904982 0.475675 0.183567 O\n0.819806 0.521444 0.824216 O\n0.919723 0.616477 0.673974 O\n0.998742 0.766057 0.923848 O\n0.917748 0.738318 0.174970 O\n0.665424 0.519583 0.323511 O\n0.616156 0.464844 0.674541 O\n0.809834 0.669131 0.327042 O\n0.657043 0.669580 0.964794 O\n0.655431 0.666443 0.470777 O\n0.663421 0.818542 0.822380 O\n0.478257 0.619918 0.180378 O\n0.523205 0.660263 0.818506 O\n0.746949 0.912551 0.670125 O\n0.790540 0.007885 0.242420 O\n0.792951 0.006969 0.417741 O\n0.768593 0.977463 0.071004 O\n0.621884 0.899457 0.182822 O\n0.509350 0.816577 0.330099 O\n0.660372 0.081238 0.836829 O\n0.477136 0.906655 0.675509 O\n0.341830 0.740118 0.668536 O\n0.790813 0.202167 0.747489 O\n0.789833 0.223247 0.575098 O\n0.225893 0.770587 0.422892 O\n0.651147 0.259286 0.328772 O\n0.540432 0.074994 0.328689 O\n0.344451 0.916122 0.173577 O\n0.484099 0.186075 0.676083 O\n0.381674 0.092594 0.816304 O\n0.233850 0.990032 0.912848 O\n0.252072 0.973736 0.564540 O\n0.203823 0.011311 0.738074 O\n0.261374 0.085296 0.335635 O\n0.474299 0.347975 0.178434 O\n0.525626 0.378477 0.820301 O\n0.348512 0.180821 0.182695 O\n0.326580 0.336544 0.037028 O\n0.329075 0.345512 0.533945 O\n0.188806 0.329413 0.678921 O\n0.384853 0.528779 0.326222 O\n0.329024 0.485931 0.678336 O\n0.083764 0.255484 0.834351 O\n0.014943 0.197528 0.241509 O\n0.984957 0.252184 0.070016 O\n0.072552 0.381614 0.332830 O\n0.180546 0.472003 0.186366 O\n0.094552 0.524232 0.820352 O\n0.258794 0.657800 0.837532 O\n0.246150 0.771567 0.074269 O\n0.205777 0.789868 0.248132 O\n0.088140 0.651988 0.335498 O\n0.004601 0.783171 0.579043 O\n0.003886 0.792151 0.751769 O\n",
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],
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"formula_full": "Li6 V6 P16 O58",
"formula_reduced": "Li3V3P8O29",
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"energy": -657.0413908700001,
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{
"id": "mp-776043",
"created_at": "2022-09-04T14:45:12.083140Z",
"structure_string": "Na1 Li3 Ti2 Cr2 P6 O24\n1.0\n7.808131 -4.238135 0.000000\n7.808131 4.238135 0.000000\n5.507736 0.000000 6.970907\nNa Li Ti Cr P O\n1 3 2 2 6 24\ndirect\n0.005777 0.005777 0.005777 Na\n0.275045 0.906098 0.653012 Li\n0.653012 0.275045 0.906098 Li\n0.906098 0.653012 0.275045 Li\n0.358434 0.358434 0.358434 Ti\n0.144225 0.144225 0.144225 Ti\n0.854391 0.854391 0.854391 Cr\n0.649674 0.649674 0.649674 Cr\n0.246108 0.538396 0.968988 P\n0.033651 0.754378 0.460079 P\n0.460079 0.033651 0.754378 P\n0.538396 0.968988 0.246108 P\n0.968988 0.246108 0.538396 P\n0.754378 0.460079 0.033651 P\n0.464312 0.850364 0.765860 O\n0.765860 0.464312 0.850364 O\n0.190289 0.383820 0.000975 O\n0.114391 0.745874 0.883385 O\n0.850364 0.765860 0.464312 O\n0.259256 0.108082 0.897997 O\n0.004271 0.800757 0.616639 O\n0.454562 0.511560 0.827144 O\n0.186526 0.548901 0.470612 O\n0.616639 0.004271 0.800757 O\n0.108082 0.897997 0.259256 O\n0.470612 0.186526 0.548901 O\n0.511560 0.827144 0.454562 O\n0.883385 0.114391 0.745874 O\n0.383820 0.000975 0.190289 O\n0.827144 0.454562 0.511560 O\n0.548901 0.470612 0.186526 O\n0.000975 0.190289 0.383820 O\n0.745874 0.883385 0.114391 O\n0.168452 0.210217 0.523184 O\n0.897997 0.259256 0.108082 O\n0.800757 0.616639 0.004271 O\n0.210217 0.523184 0.168452 O\n0.523184 0.168452 0.210217 O\n",
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"formula_full": "Na1 Li3 Ti2 Cr2 P6 O24",
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{
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{
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"structure_string": "Cs1 Ge1 Br3\n1.0\n5.612793 0.000000 0.000000\n0.000000 5.612793 0.000000\n0.000000 0.000000 5.612793\nCs Ge Br\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Cs\n0.500000 0.500000 0.500000 Ge\n0.500000 0.500000 0.000000 Br\n0.500000 0.000000 0.500000 Br\n0.000000 0.500000 0.500000 Br\n",
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{
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"structure_string": "H12 Pd1 N10 O8\n1.0\n7.069020 0.000000 0.000000\n-2.551780 7.120759 0.000000\n-3.512244 -2.242411 6.315453\nH Pd N O\n12 1 10 8\ndirect\n0.221279 0.792992 0.962472 H\n0.828861 0.207714 0.770566 H\n0.781151 0.063012 0.184659 H\n0.975045 0.728548 0.727728 H\n0.822930 0.030058 0.615726 H\n0.218849 0.936988 0.815341 H\n0.024955 0.271452 0.272272 H\n0.171139 0.792286 0.229434 H\n0.921121 0.768117 0.209992 H\n0.177070 0.969942 0.384274 H\n0.078879 0.231883 0.790008 H\n0.778721 0.207008 0.037528 H\n0.000000 0.000000 0.000000 Pd\n0.117333 0.846839 0.860671 N\n0.317108 0.369933 0.622049 N\n0.922728 0.130980 0.766779 N\n0.370914 0.572336 0.681698 N\n0.503685 0.674402 0.258698 N\n0.682892 0.630067 0.377951 N\n0.629086 0.427664 0.318302 N\n0.882667 0.153161 0.139329 N\n0.077272 0.869020 0.233221 N\n0.496315 0.325598 0.741302 N\n0.745571 0.379785 0.470279 O\n0.429548 0.138942 0.701730 O\n0.290171 0.551135 0.132148 O\n0.709829 0.448865 0.867852 O\n0.496003 0.315630 0.131439 O\n0.570452 0.861058 0.298270 O\n0.254429 0.620215 0.529721 O\n0.503997 0.684370 0.868561 O\n",
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