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{
"id": "mp-1104777",
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"structure_string": "Gd6 Sb2 O6\n1.0\n1.964962 6.689556 0.000000\n-1.964962 6.689556 0.000000\n0.000000 5.689795 10.521195\nGd Sb O\n6 2 6\ndirect\n0.119639 0.119639 0.557816 Gd\n0.880361 0.880361 0.442184 Gd\n0.342935 0.342935 0.207682 Gd\n0.657065 0.657065 0.792318 Gd\n0.871887 0.871887 0.900475 Gd\n0.128113 0.128113 0.099525 Gd\n0.381454 0.381454 0.680409 Sb\n0.618546 0.618546 0.319591 Sb\n0.309743 0.309743 0.409864 O\n0.690257 0.690257 0.590136 O\n0.335765 0.335765 0.015297 O\n0.664235 0.664235 0.984703 O\n0.936317 0.936317 0.196868 O\n0.063683 0.063683 0.803132 O\n",
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{
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"structure_string": "Ba6 Al4 Cu4 F32\n1.0\n5.394763 0.000000 0.000000\n0.000000 7.495181 0.000000\n0.000000 1.891416 16.133042\nBa Al Cu F\n6 4 4 32\ndirect\n0.740988 0.308454 0.184681 Ba\n0.258945 0.837950 0.114513 Ba\n0.758945 0.162050 0.885487 Ba\n0.240988 0.691546 0.815319 Ba\n0.688497 0.253120 0.469716 Ba\n0.188497 0.746880 0.530284 Ba\n0.179429 0.079460 0.340431 Al\n0.234266 0.330715 0.024632 Al\n0.734266 0.669285 0.975368 Al\n0.679429 0.920540 0.659569 Al\n0.211591 0.215836 0.695633 Cu\n0.688767 0.436502 0.670454 Cu\n0.711591 0.784164 0.304367 Cu\n0.188767 0.563498 0.329546 Cu\n0.511086 0.367022 0.769517 F\n0.198533 0.099548 0.453187 F\n0.331173 0.863091 0.362651 F\n0.961030 0.793214 0.677418 F\n0.499972 0.594094 0.264132 F\n0.220436 0.301499 0.916821 F\n0.461030 0.206786 0.322582 F\n0.746860 0.599912 0.873259 F\n0.998048 0.815759 0.955597 F\n0.246860 0.400088 0.126741 F\n0.698533 0.900452 0.546813 F\n0.942808 0.472793 0.007953 F\n0.128609 0.053439 0.790970 F\n0.720436 0.698501 0.083179 F\n0.874320 0.965105 0.364986 F\n0.498048 0.184241 0.044403 F\n0.996167 0.289507 0.329456 F\n0.340400 0.500237 0.433487 F\n0.442808 0.527207 0.992047 F\n0.011086 0.632978 0.230483 F\n0.831173 0.136909 0.637349 F\n0.999972 0.405906 0.735868 F\n0.129656 0.058536 0.232414 F\n0.367610 0.389695 0.611386 F\n0.023207 0.146201 0.053370 F\n0.523207 0.853799 0.946630 F\n0.496167 0.710493 0.670544 F\n0.840400 0.499763 0.566513 F\n0.629656 0.941464 0.767586 F\n0.867610 0.610305 0.388614 F\n0.374320 0.034895 0.635014 F\n0.628609 0.946561 0.209030 F\n",
"nsites": 46,
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"elements": [
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"Al",
"Cu",
"F"
],
"chemical_system": "Al-Ba-Cu-F",
"density": 4.566735662130401,
"density_atomic": 0.07051590304979471,
"volume": 652.3351188953385,
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"formula_full": "Ba6 Al4 Cu4 F32",
"formula_reduced": "Ba3Al2Cu2F16",
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"energy": -264.44295165,
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"updated_at": "2021-11-28T01:38:30.839000Z",
"spacegroup": 4
},
{
"id": "mp-720406",
"created_at": "2022-09-04T14:47:59.807146Z",
"structure_string": "Na4 B10 H10 O24\n1.0\n6.629415 0.000000 0.000000\n2.659620 8.209057 0.000000\n2.194250 2.470567 9.063852\nNa B H O\n4 10 10 24\ndirect\n0.960768 0.903606 0.365895 Na\n0.039232 0.096394 0.634105 Na\n0.433693 0.585927 0.155390 Na\n0.566307 0.414073 0.844610 Na\n0.854197 0.334295 0.161000 B\n0.145803 0.665705 0.839000 B\n0.181477 0.256415 0.285322 B\n0.818523 0.743585 0.714678 B\n0.846357 0.462778 0.359719 B\n0.153643 0.537222 0.640281 B\n0.374181 0.953310 0.371266 B\n0.625819 0.046690 0.628734 B\n0.581853 0.157866 0.263236 B\n0.418147 0.842134 0.736764 B\n0.841035 0.512601 0.957814 H\n0.158965 0.487399 0.042186 H\n0.814350 0.583621 0.515197 H\n0.185650 0.416379 0.484803 H\n0.495909 0.703379 0.423761 H\n0.504091 0.296621 0.576239 H\n0.718662 0.803372 0.976385 H\n0.281338 0.196628 0.023615 H\n0.078900 0.753279 0.069711 H\n0.921100 0.246721 0.930289 H\n0.785692 0.176973 0.224114 O\n0.214308 0.823027 0.775886 O\n0.790589 0.409292 0.012338 O\n0.209411 0.590708 0.987662 O\n0.088195 0.301577 0.150004 O\n0.911805 0.698423 0.849996 O\n0.747329 0.455416 0.253296 O\n0.252671 0.544584 0.746704 O\n0.733818 0.572265 0.444737 O\n0.266182 0.427735 0.555263 O\n0.051103 0.366327 0.384682 O\n0.948897 0.633673 0.615318 O\n0.186676 0.078947 0.368978 O\n0.813324 0.921053 0.631022 O\n0.398367 0.285484 0.245455 O\n0.601633 0.714516 0.754545 O\n0.355309 0.791472 0.414987 O\n0.644691 0.208528 0.585013 O\n0.574219 0.988776 0.330853 O\n0.425781 0.011224 0.669147 O\n0.589392 0.828918 0.053600 O\n0.410608 0.171082 0.946400 O\n0.027992 0.812053 0.151587 O\n0.972008 0.187947 0.848413 O\n",
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"elements": [
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"B",
"H",
"O"
],
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"density": 2.0001026101227857,
"density_atomic": 0.0973105560157864,
"volume": 493.2661158796904,
"volume_molar": 6.188579129095765,
"formula_full": "Na4 B10 H10 O24",
"formula_reduced": "Na2B5H5O12",
"formula_anonymous": "A2B5C5D12",
"energy": -324.68447623,
"energy_per_atom": -6.764259921458333,
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"updated_at": "2021-11-28T01:38:27.353000Z",
"spacegroup": 2
},
{
"id": "mp-733763",
"created_at": "2022-09-04T14:47:59.807838Z",
"structure_string": "Cr4 Hg4 H4 O18\n1.0\n2.665134 6.028570 0.000000\n-2.665134 6.028570 0.000000\n0.000000 4.373505 12.788110\nCr Hg H O\n4 4 4 18\ndirect\n0.160868 0.541244 0.598271 Cr\n0.458756 0.839132 0.901729 Cr\n0.839132 0.458756 0.401729 Cr\n0.541244 0.160868 0.098271 Cr\n0.345835 0.901918 0.624647 Hg\n0.098082 0.654165 0.875353 Hg\n0.654165 0.098082 0.375353 Hg\n0.901918 0.345835 0.124647 Hg\n0.776455 0.294155 0.788658 H\n0.705845 0.223545 0.711342 H\n0.223545 0.705845 0.211342 H\n0.294155 0.776455 0.288658 H\n0.310980 0.590113 0.665206 O\n0.409887 0.689020 0.834794 O\n0.689020 0.409887 0.334794 O\n0.590113 0.310980 0.165206 O\n0.878317 0.612172 0.667751 O\n0.387828 0.121683 0.832249 O\n0.121683 0.387828 0.332249 O\n0.612172 0.878317 0.167751 O\n0.395720 0.201759 0.573487 O\n0.798241 0.604280 0.926513 O\n0.604280 0.798241 0.426513 O\n0.201759 0.395720 0.073487 O\n0.091869 0.738167 0.486652 O\n0.261833 0.908131 0.013348 O\n0.908131 0.261833 0.513348 O\n0.738167 0.091869 0.986652 O\n0.854626 0.145374 0.750000 O\n0.145374 0.854626 0.250000 O\n",
"nsites": 30,
"nelements": 4,
"elements": [
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"Hg",
"H",
"O"
],
"chemical_system": "Cr-H-Hg-O",
"density": 5.2627436650120165,
"density_atomic": 0.07300482057996323,
"volume": 410.93176808976017,
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"formula_full": "Cr4 Hg4 H4 O18",
"formula_reduced": "Cr2Hg2H2O9",
"formula_anonymous": "A2B2C2D9",
"energy": -180.86564345,
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"updated_at": "2021-11-28T01:38:31.469000Z",
"spacegroup": 15
},
{
"id": "mp-1191302",
"created_at": "2022-09-04T14:47:59.839658Z",
"structure_string": "Li6 Cu1 B4 O10\n1.0\n-3.365293 0.000000 0.000000\n0.445804 6.753260 0.000000\n-0.065318 -1.818087 -9.187840\nLi Cu B O\n6 1 4 10\ndirect\n0.571422 0.791093 0.469979 Li\n0.428578 0.208907 0.530021 Li\n0.029701 0.519361 0.352743 Li\n0.970299 0.480639 0.647257 Li\n0.485331 0.347145 0.123881 Li\n0.514669 0.652855 0.876119 Li\n0.000000 0.000000 0.000000 Cu\n0.615519 0.781081 0.210182 B\n0.384481 0.218919 0.789818 B\n0.876416 0.147401 0.313821 B\n0.123584 0.852599 0.686179 B\n0.645958 0.793519 0.068723 O\n0.354042 0.206481 0.931277 O\n0.975310 0.201511 0.184281 O\n0.024690 0.798489 0.815719 O\n0.680392 0.958666 0.323353 O\n0.319608 0.041334 0.676647 O\n0.529638 0.609033 0.264942 O\n0.470362 0.390967 0.735058 O\n0.942468 0.279014 0.443752 O\n0.057532 0.720986 0.556248 O\n",
"nsites": 21,
"nelements": 4,
"elements": [
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"Cu",
"B",
"O"
],
"chemical_system": "B-Cu-Li-O",
"density": 2.4527649708947736,
"density_atomic": 0.10057024742458025,
"volume": 208.809270512617,
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"formula_full": "Li6 Cu1 B4 O10",
"formula_reduced": "Li6Cu(B2O5)2",
"formula_anonymous": "AB4C6D10",
"energy": -144.24132079,
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"spacegroup": 2
},
{
"id": "mp-560175",
"created_at": "2022-09-04T14:47:59.841843Z",
"structure_string": "Na8 Th2 Mo8 O32\n1.0\n-5.780337 5.780337 6.069915\n5.780337 -5.780337 6.069915\n5.780337 5.780337 -6.069915\nNa Th Mo O\n8 2 8 32\ndirect\n0.245704 0.086554 0.395966 Na\n0.599738 0.495704 0.659150 Na\n0.059412 0.400262 0.895966 Na\n0.836554 0.940588 0.340850 Na\n0.504296 0.163446 0.104034 Na\n0.150262 0.754296 0.840850 Na\n0.690588 0.849738 0.604034 Na\n0.913446 0.309412 0.159150 Na\n0.250000 0.750000 0.500000 Th\n0.500000 0.500000 0.000000 Th\n0.814434 0.584596 0.412214 Mo\n0.577618 0.847780 0.912214 Mo\n0.172382 0.402220 0.587786 Mo\n0.597780 0.185566 0.770161 Mo\n0.935566 0.665404 0.087786 Mo\n0.415404 0.827618 0.229839 Mo\n0.334595 0.422382 0.270161 Mo\n0.152220 0.064434 0.729839 Mo\n0.215920 0.018542 0.885157 O\n0.069088 0.190948 0.464791 O\n0.598521 0.771133 0.052124 O\n0.009686 0.598345 0.232256 O\n0.348345 0.616088 0.088659 O\n0.521133 0.969009 0.672612 O\n0.768542 0.383384 0.302622 O\n0.133384 0.330763 0.114843 O\n0.023843 0.645703 0.964791 O\n0.151479 0.478867 0.447876 O\n0.228867 0.280991 0.827388 O\n0.719009 0.546397 0.947876 O\n0.030991 0.703603 0.552124 O\n0.453603 0.401479 0.172612 O\n0.981458 0.866616 0.197378 O\n0.669237 0.784080 0.802622 O\n0.527429 0.259686 0.911341 O\n0.680912 0.059052 0.035209 O\n0.809052 0.273843 0.878140 O\n0.534080 0.231458 0.614843 O\n0.726157 0.604297 0.535209 O\n0.080763 0.465920 0.697378 O\n0.401655 0.633912 0.411341 O\n0.940948 0.976157 0.621860 O\n0.222571 0.990314 0.588659 O\n0.296397 0.848521 0.327388 O\n0.354297 0.319088 0.378140 O\n0.395703 0.930912 0.121860 O\n0.366088 0.777429 0.767744 O\n0.383912 0.472571 0.732256 O\n0.740314 0.651655 0.267744 O\n0.616616 0.919237 0.385157 O\n",
"nsites": 50,
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"elements": [
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"volume": 811.2391826584719,
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"formula_full": "Na8 Th2 Mo8 O32",
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"energy": -390.3293461,
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"updated_at": "2021-11-28T01:38:28.997000Z",
"spacegroup": 88
},
{
"id": "mp-1191460",
"created_at": "2022-09-04T14:47:59.839560Z",
"structure_string": "Hf12 Mn12\n1.0\n-5.813748 -5.813748 0.000000\n-5.813748 0.000000 -5.813748\n0.000000 -5.813748 -5.813748\nHf Mn\n12 12\ndirect\n0.427256 0.822744 0.822744 Hf\n0.822744 0.427256 0.427256 Hf\n0.822744 0.427256 0.822744 Hf\n0.427256 0.822744 0.427256 Hf\n0.822744 0.822744 0.427256 Hf\n0.427256 0.427256 0.822744 Hf\n0.572744 0.177256 0.177256 Hf\n0.177256 0.572744 0.572744 Hf\n0.177256 0.572744 0.177256 Hf\n0.572744 0.177256 0.572744 Hf\n0.177256 0.177256 0.572744 Hf\n0.572744 0.572744 0.177256 Hf\n0.000000 0.000000 0.500000 Mn\n0.000000 0.500000 0.000000 Mn\n0.500000 0.000000 0.000000 Mn\n0.000000 0.000000 0.000000 Mn\n0.202212 0.202212 0.893363 Mn\n0.202212 0.893363 0.202212 Mn\n0.893363 0.202212 0.202212 Mn\n0.202212 0.202212 0.202212 Mn\n0.797788 0.797788 0.106637 Mn\n0.797788 0.106637 0.797788 Mn\n0.106637 0.797788 0.797788 Mn\n0.797788 0.797788 0.797788 Mn\n",
"nsites": 24,
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"elements": [
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],
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"density": 11.83544989664145,
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"volume": 393.0054789780896,
"volume_molar": 9.861392974405321,
"formula_full": "Hf12 Mn12",
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"energy": -233.94168889,
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},
{
"id": "mp-17501",
"created_at": "2022-09-04T14:47:59.851371Z",
"structure_string": "Ba4 Sc8 Te16\n1.0\n4.321639 0.000000 0.000000\n0.000000 13.468695 0.000000\n0.000000 0.000000 15.709489\nBa Sc Te\n4 8 16\ndirect\n0.250000 0.237770 0.328210 Ba\n0.750000 0.762230 0.671790 Ba\n0.250000 0.737770 0.171790 Ba\n0.750000 0.262230 0.828210 Ba\n0.250000 0.556369 0.389969 Sc\n0.750000 0.443631 0.610031 Sc\n0.250000 0.056369 0.110031 Sc\n0.750000 0.943631 0.889969 Sc\n0.750000 0.419914 0.096510 Sc\n0.250000 0.580086 0.903490 Sc\n0.750000 0.919914 0.403490 Sc\n0.250000 0.080086 0.596510 Sc\n0.750000 0.028271 0.715242 Te\n0.250000 0.971729 0.284758 Te\n0.750000 0.528271 0.784758 Te\n0.250000 0.471729 0.215242 Te\n0.750000 0.413082 0.426393 Te\n0.250000 0.586918 0.573607 Te\n0.750000 0.913082 0.073607 Te\n0.250000 0.086918 0.926393 Te\n0.750000 0.203205 0.149448 Te\n0.250000 0.796795 0.850552 Te\n0.750000 0.703205 0.350552 Te\n0.250000 0.296795 0.649448 Te\n0.750000 0.121504 0.474068 Te\n0.250000 0.878496 0.525932 Te\n0.750000 0.621504 0.025932 Te\n0.250000 0.378496 0.974068 Te\n",
"nsites": 28,
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],
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"density": 5.358173752532896,
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"formula_full": "Ba4 Sc8 Te16",
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