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{
"id": "mp-777378",
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"structure_string": "Mn6 O5 F7\n1.0\n3.432215 4.601577 0.000000\n-3.432215 4.601577 0.000000\n0.000000 2.722745 6.840636\nMn O F\n6 5 7\ndirect\n0.307550 0.307550 0.168788 Mn\n0.661725 0.661725 0.331179 Mn\n0.348961 0.348961 0.683269 Mn\n0.669919 0.669919 0.835106 Mn\n0.017808 0.017808 0.486625 Mn\n0.992453 0.992453 0.000281 Mn\n0.978125 0.352851 0.329305 O\n0.767930 0.767930 0.032582 O\n0.222773 0.222773 0.967120 O\n0.573133 0.573133 0.632664 O\n0.352851 0.978125 0.329305 O\n0.666057 0.037456 0.651575 F\n0.114301 0.114301 0.705895 F\n0.420469 0.420469 0.375386 F\n0.898846 0.898846 0.294132 F\n0.037456 0.666057 0.651575 F\n0.669865 0.299781 0.012605 F\n0.299781 0.669865 0.012605 F\n",
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{
"id": "mp-779530",
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"structure_string": "Cu4 P12 O36\n1.0\n9.641249 0.000000 0.000000\n-2.536777 9.340035 0.000000\n-3.808652 -4.124999 7.957809\nCu P O\n4 12 36\ndirect\n0.766822 0.717027 0.265351 Cu\n0.709507 0.791664 0.888196 Cu\n0.290493 0.208336 0.111804 Cu\n0.233178 0.282973 0.734649 Cu\n0.085032 0.923100 0.181802 P\n0.148316 0.902364 0.506536 P\n0.396088 0.644297 0.013140 P\n0.211590 0.839564 0.955549 P\n0.338412 0.704356 0.568962 P\n0.433556 0.589888 0.307666 P\n0.566444 0.410112 0.692334 P\n0.661588 0.295644 0.431038 P\n0.788410 0.160436 0.044451 P\n0.603912 0.355703 0.986860 P\n0.851684 0.097636 0.493464 P\n0.914968 0.076900 0.818198 P\n0.724864 0.988914 0.024604 O\n0.176044 0.925635 0.361656 O\n0.177840 0.835007 0.104193 O\n0.373725 0.800495 0.009060 O\n0.818393 0.941573 0.362895 O\n0.299746 0.861569 0.595065 O\n0.899447 0.808031 0.091255 O\n0.576202 0.679826 0.061191 O\n0.360006 0.638074 0.157653 O\n0.389961 0.702788 0.429597 O\n0.072680 0.718919 0.784529 O\n0.865890 0.912089 0.803754 O\n0.488528 0.751916 0.736245 O\n0.984288 0.758834 0.432236 O\n0.616682 0.646940 0.380195 O\n0.192778 0.557119 0.513384 O\n0.738560 0.501278 0.152807 O\n0.318723 0.416727 0.248711 O\n0.681277 0.583273 0.751289 O\n0.261440 0.498722 0.847193 O\n0.807222 0.442881 0.486616 O\n0.383318 0.353060 0.619805 O\n0.015712 0.241166 0.567764 O\n0.511472 0.248084 0.263755 O\n0.134110 0.087911 0.196246 O\n0.927320 0.281081 0.215471 O\n0.610039 0.297212 0.570403 O\n0.639994 0.361926 0.842347 O\n0.423798 0.320174 0.938809 O\n0.100553 0.191969 0.908745 O\n0.700254 0.138431 0.404935 O\n0.181607 0.058427 0.637105 O\n0.626275 0.199505 0.990940 O\n0.822160 0.164993 0.895807 O\n0.823956 0.074365 0.638344 O\n0.275136 0.011086 0.975396 O\n",
"nsites": 52,
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"elements": [
"Cu",
"P",
"O"
],
"chemical_system": "Cu-O-P",
"density": 2.784986944372133,
"density_atomic": 0.07256513865934172,
"volume": 716.5975420251712,
"volume_molar": 8.298944742972301,
"formula_full": "Cu4 P12 O36",
"formula_reduced": "Cu(PO3)3",
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"energy": -371.4685584,
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"updated_at": "2021-11-28T01:35:34.624000Z",
"spacegroup": 2
},
{
"id": "mp-996984",
"created_at": "2022-09-04T14:41:52.881649Z",
"structure_string": "Ag1 Cl1 O2\n1.0\n4.275880 0.000000 0.000000\n-2.124498 3.854806 0.000000\n-0.053721 -1.141606 6.573875\nAg Cl O\n1 1 2\ndirect\n0.859940 0.460940 0.053510 Ag\n0.532810 0.809750 0.047220 Cl\n0.162860 0.094050 0.572980 O\n0.299400 0.350580 0.485140 O\n",
"nsites": 4,
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"elements": [
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],
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"density": 2.6867736649012284,
"density_atomic": 0.03691564956853246,
"volume": 108.35512978240182,
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"formula_full": "Ag1 Cl1 O2",
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"updated_at": "2021-11-28T01:35:30.698000Z",
"spacegroup": 1
},
{
"id": "mp-1218464",
"created_at": "2022-09-04T14:41:52.890783Z",
"structure_string": "Sr4 Tl1 Fe2 O9\n1.0\n0.000000 2.735382 15.295661\n2.711193 0.000000 15.295661\n2.711193 2.735382 0.000000\nSr Tl Fe O\n4 1 2 9\ndirect\n0.582485 0.582012 0.417988 Sr\n0.417988 0.417515 0.582485 Sr\n0.705247 0.705313 0.294687 Sr\n0.294687 0.294753 0.705247 Sr\n0.026837 0.973163 0.026837 Tl\n0.148492 0.148743 0.851257 Fe\n0.851257 0.851508 0.148492 Fe\n0.062601 0.074873 0.925127 O\n0.925127 0.937399 0.062601 O\n0.642809 0.643221 0.857406 O\n0.143436 0.142594 0.356779 O\n0.356779 0.357191 0.143436 O\n0.857406 0.856564 0.642809 O\n0.212880 0.213139 0.786861 O\n0.786861 0.787120 0.212880 O\n0.455507 0.544493 0.455507 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
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"Tl",
"Fe",
"O"
],
"chemical_system": "Fe-O-Sr-Tl",
"density": 5.932682649930535,
"density_atomic": 0.0705250362420543,
"volume": 226.86978770326598,
"volume_molar": 8.539011223377406,
"formula_full": "Sr4 Tl1 Fe2 O9",
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"formula_anonymous": "AB2C4D9",
"energy": -108.20884088,
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"spacegroup": 42
},
{
"id": "mp-1019360",
"created_at": "2022-09-04T14:41:52.896089Z",
"structure_string": "Th2 P2 Se2\n1.0\n4.078376 0.000000 0.000000\n0.000000 4.078376 0.000000\n0.000000 0.000000 8.443440\nTh P Se\n2 2 2\ndirect\n0.000000 0.500000 0.749795 Th\n0.500000 0.000000 0.250205 Th\n0.000000 0.000000 0.000000 P\n0.500000 0.500000 0.000000 P\n0.000000 0.500000 0.368085 Se\n0.500000 0.000000 0.631915 Se\n",
"nsites": 6,
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"elements": [
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"P",
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],
"chemical_system": "P-Se-Th",
"density": 8.086777031860528,
"density_atomic": 0.042722563495973094,
"volume": 140.44101076859639,
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"formula_full": "Th2 P2 Se2",
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"updated_at": "2021-11-28T01:35:37.722000Z",
"spacegroup": 129
},
{
"id": "mp-1076189",
"created_at": "2022-09-04T14:41:52.937980Z",
"structure_string": "Ba24 Sr8 Cu32 O80\n1.0\n0.003626 -0.003902 11.293911\n11.224549 -0.000058 0.003668\n-5.613628 16.798646 -5.653568\nBa Sr Cu O\n24 8 32 80\ndirect\n0.307167 0.056807 0.112918 Ba\n0.307103 0.059575 0.616521 Ba\n0.307070 0.554776 0.112148 Ba\n0.807214 0.057608 0.115220 Ba\n0.806070 0.555581 0.113146 Ba\n0.808429 0.555724 0.613657 Ba\n0.192487 0.442976 0.387690 Ba\n0.193384 0.946886 0.389163 Ba\n0.193293 0.942428 0.883669 Ba\n0.696078 0.442932 0.388150 Ba\n0.692205 0.441697 0.884023 Ba\n0.695767 0.945986 0.388353 Ba\n0.691683 0.943070 0.885591 Ba\n0.057210 0.307016 0.112512 Ba\n0.058011 0.805484 0.112903 Ba\n0.555718 0.307754 0.112897 Ba\n0.555760 0.805712 0.112756 Ba\n0.557545 0.807164 0.614338 Ba\n0.444287 0.193855 0.388237 Ba\n0.444175 0.693545 0.387869 Ba\n0.442172 0.692145 0.884468 Ba\n0.943055 0.192821 0.883907 Ba\n0.943871 0.694111 0.388072 Ba\n0.944109 0.692906 0.885241 Ba\n0.305759 0.555110 0.608114 Sr\n0.809026 0.058320 0.608468 Sr\n0.199157 0.441335 0.889518 Sr\n0.057283 0.302675 0.609231 Sr\n0.057094 0.799617 0.607688 Sr\n0.556233 0.300688 0.607508 Sr\n0.448381 0.199251 0.891624 Sr\n0.950541 0.199661 0.395441 Sr\n0.000939 0.999897 0.999229 Cu\n0.004139 0.003835 0.506000 Cu\n0.000581 0.498151 0.996699 Cu\n0.005392 0.502003 0.505980 Cu\n0.499582 0.999205 0.997027 Cu\n0.504777 0.003141 0.505329 Cu\n0.498727 0.497451 0.995419 Cu\n0.503996 0.502195 0.506307 Cu\n0.249672 0.247742 0.995161 Cu\n0.254440 0.253805 0.506369 Cu\n0.249834 0.747418 0.996562 Cu\n0.253257 0.752008 0.504836 Cu\n0.749438 0.248338 0.996718 Cu\n0.755689 0.252034 0.505410 Cu\n0.750961 0.749506 0.999158 Cu\n0.755653 0.753987 0.506451 Cu\n0.113162 0.099149 0.252688 Cu\n0.112036 0.097564 0.745855 Cu\n0.115272 0.597983 0.250769 Cu\n0.115646 0.590431 0.748489 Cu\n0.618035 0.098865 0.251180 Cu\n0.612909 0.099374 0.750679 Cu\n0.616391 0.598666 0.250671 Cu\n0.608047 0.587984 0.745390 Cu\n0.365826 0.401585 0.250465 Cu\n0.358060 0.403008 0.747457 Cu\n0.364973 0.903149 0.250527 Cu\n0.359641 0.904865 0.749008 Cu\n0.866017 0.398779 0.251269 Cu\n0.863903 0.399124 0.746960 Cu\n0.866639 0.907079 0.252823 Cu\n0.865191 0.906214 0.746697 Cu\n0.120604 0.130068 0.499472 O\n0.123977 0.124459 0.996173 O\n0.127205 0.625447 0.503380 O\n0.125262 0.619062 0.993411 O\n0.628685 0.127384 0.503985 O\n0.619629 0.125700 0.994662 O\n0.624866 0.625354 0.499480 O\n0.622610 0.623337 0.996514 O\n0.127018 0.375165 0.996951 O\n0.128580 0.377555 0.508128 O\n0.125704 0.874693 0.001002 O\n0.125830 0.875928 0.507197 O\n0.621437 0.372037 0.998172 O\n0.626440 0.373876 0.506282 O\n0.625684 0.875439 0.001412 O\n0.632727 0.881978 0.507241 O\n0.378417 0.128530 0.502315 O\n0.374627 0.124714 0.992746 O\n0.372385 0.622399 0.501158 O\n0.369235 0.617356 0.992829 O\n0.878327 0.127088 0.500322 O\n0.873287 0.123187 0.997479 O\n0.879371 0.626410 0.501430 O\n0.873779 0.622883 0.996979 O\n0.372962 0.373136 0.995499 O\n0.379093 0.380327 0.509654 O\n0.375000 0.876075 0.000733 O\n0.376854 0.878725 0.504388 O\n0.875278 0.376247 0.000312 O\n0.883822 0.373334 0.505066 O\n0.875604 0.876859 0.001845 O\n0.881248 0.882351 0.510292 O\n0.071252 0.082779 0.146129 O\n0.067441 0.092776 0.640740 O\n0.072983 0.582379 0.144517 O\n0.082536 0.587446 0.644578 O\n0.572097 0.084147 0.144849 O\n0.578721 0.091173 0.645695 O\n0.571984 0.581619 0.144178 O\n0.566570 0.580123 0.640072 O\n0.429006 0.416149 0.356665 O\n0.422939 0.410733 0.853317 O\n0.429309 0.918354 0.356637 O\n0.424814 0.918853 0.855073 O\n0.929219 0.406933 0.356495 O\n0.933004 0.418444 0.853656 O\n0.929195 0.918622 0.358591 O\n0.928373 0.918739 0.852495 O\n0.322246 0.311698 0.143942 O\n0.322001 0.311052 0.641095 O\n0.322118 0.810926 0.144422 O\n0.320300 0.804190 0.644114 O\n0.821615 0.311686 0.144294 O\n0.827307 0.302014 0.641555 O\n0.825731 0.814324 0.146691 O\n0.829264 0.809848 0.641838 O\n0.177107 0.191172 0.359313 O\n0.184476 0.190428 0.851589 O\n0.178225 0.690200 0.356809 O\n0.178825 0.684630 0.854356 O\n0.688552 0.188307 0.357430 O\n0.675405 0.189351 0.857765 O\n0.679813 0.690556 0.356671 O\n0.675165 0.681614 0.850991 O\n0.466559 0.038587 0.251324 O\n0.461290 0.047891 0.756879 O\n0.465834 0.536654 0.250492 O\n0.449502 0.541292 0.742486 O\n0.962084 0.052898 0.260131 O\n0.954931 0.046093 0.742007 O\n0.965614 0.535265 0.251533 O\n0.961352 0.537444 0.747796 O\n0.215348 0.463279 0.250917 O\n0.200064 0.441656 0.749180 O\n0.213743 0.964427 0.251059 O\n0.199926 0.951261 0.738767 O\n0.716414 0.463602 0.251228 O\n0.704623 0.447741 0.739870 O\n0.712163 0.959478 0.249022 O\n0.713251 0.964310 0.749619 O\n",
"nsites": 144,
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"elements": [
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"Cu",
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],
"chemical_system": "Ba-Cu-O-Sr",
"density": 5.700907549128461,
"density_atomic": 0.06762795152704593,
"volume": 2129.297084244984,
"volume_molar": 8.90481025082005,
"formula_full": "Ba24 Sr8 Cu32 O80",
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"spacegroup": 1
},
{
"id": "mp-1323588",
"created_at": "2022-09-04T14:41:52.952338Z",
"structure_string": "Zn1 Cu4 Sn2 Se8\n1.0\n2.853931 6.353540 0.000000\n-2.853931 6.353540 0.000000\n0.000000 5.100135 10.198605\nZn Cu Sn Se\n1 4 2 8\ndirect\n0.001008 0.998992 0.500000 Zn\n0.764445 0.741966 0.370407 Cu\n0.738080 0.754454 0.880896 Cu\n0.245546 0.261920 0.119104 Cu\n0.258034 0.235555 0.629593 Cu\n0.502975 0.496655 0.241972 Sn\n0.503345 0.497025 0.758028 Sn\n0.378797 0.890659 0.310793 Se\n0.365840 0.897870 0.817015 Se\n0.627252 0.103251 0.445388 Se\n0.636567 0.101933 0.949163 Se\n0.102130 0.634160 0.182985 Se\n0.109341 0.621203 0.689207 Se\n0.898067 0.363433 0.050837 Se\n0.896749 0.372748 0.554612 Se\n",
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],
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{
"id": "mp-977119",
"created_at": "2022-09-04T14:41:52.968054Z",
"structure_string": "Li6 Be2\n1.0\n2.753138 -4.768576 0.000000\n2.753138 4.768576 0.000000\n0.000000 0.000000 4.528147\nLi Be\n6 2\ndirect\n0.173901 0.347802 0.250000 Li\n0.652198 0.826099 0.250000 Li\n0.173901 0.826099 0.250000 Li\n0.826099 0.652198 0.750000 Li\n0.347802 0.173901 0.750000 Li\n0.826099 0.173901 0.750000 Li\n0.333333 0.666667 0.750000 Be\n0.666667 0.333333 0.250000 Be\n",
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