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{
"id": "mp-1200277",
"created_at": "2022-09-04T14:41:59.913522Z",
"structure_string": "Cs4 Mg2 Se4 O28\n1.0\n12.716015 0.000000 0.000000\n0.000000 6.583430 0.000000\n0.000000 0.819159 9.546661\nCs Mg Se O\n4 2 4 28\ndirect\n0.153804 0.812356 0.359980 Cs\n0.653804 0.187644 0.140020 Cs\n0.846196 0.187644 0.640020 Cs\n0.346196 0.812356 0.859980 Cs\n0.000000 0.500000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.157423 0.270224 0.619535 Se\n0.657423 0.729776 0.880465 Se\n0.842577 0.729776 0.380465 Se\n0.342577 0.270224 0.119535 Se\n0.203542 0.506331 0.646980 O\n0.703542 0.493669 0.853020 O\n0.796458 0.493669 0.353020 O\n0.296458 0.506331 0.146980 O\n0.087356 0.180829 0.760278 O\n0.587356 0.819171 0.739722 O\n0.912644 0.819171 0.239722 O\n0.412644 0.180829 0.260278 O\n0.261045 0.105058 0.603949 O\n0.761045 0.894942 0.896051 O\n0.738955 0.894942 0.396051 O\n0.238955 0.105058 0.103949 O\n0.083167 0.280433 0.477158 O\n0.583167 0.719567 0.022842 O\n0.916833 0.719567 0.522842 O\n0.416833 0.280433 0.977158 O\n0.883476 0.333230 0.097495 O\n0.383476 0.666770 0.402505 O\n0.116524 0.666770 0.902505 O\n0.616524 0.333230 0.597495 O\n0.134513 0.514104 0.113055 O\n0.634513 0.485896 0.386945 O\n0.865487 0.485896 0.886945 O\n0.365487 0.514104 0.613055 O\n0.102556 0.233284 0.009697 O\n0.602556 0.766716 0.490303 O\n0.897444 0.766716 0.990303 O\n0.397444 0.233284 0.509697 O\n",
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},
{
"id": "mp-540927",
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"structure_string": "U2 P2 Cl20\n1.0\n7.433806 0.000000 0.000000\n-2.097216 7.486822 0.000000\n-0.273010 -0.359067 14.359969\nU P Cl\n2 2 20\ndirect\n0.000000 0.000000 0.000000 U\n0.000000 0.000000 0.500000 U\n0.383206 0.587817 0.261709 P\n0.616794 0.412183 0.738291 P\n0.238643 0.839520 0.946905 Cl\n0.761357 0.160480 0.053095 Cl\n0.767549 0.700054 0.024053 Cl\n0.232451 0.299946 0.975947 Cl\n0.885541 0.996470 0.833108 Cl\n0.114459 0.003530 0.166892 Cl\n0.866424 0.176888 0.383503 Cl\n0.133576 0.823112 0.616497 Cl\n0.310841 0.080653 0.419623 Cl\n0.689159 0.919347 0.580377 Cl\n0.886932 0.718405 0.397763 Cl\n0.113068 0.281595 0.602237 Cl\n0.141697 0.523334 0.195604 Cl\n0.858303 0.476666 0.804396 Cl\n0.525514 0.826050 0.226324 Cl\n0.474486 0.173950 0.773676 Cl\n0.521583 0.415591 0.227439 Cl\n0.478417 0.584409 0.772561 Cl\n0.344047 0.584091 0.395766 Cl\n0.655953 0.415909 0.604234 Cl\n",
"nsites": 24,
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"elements": [
"U",
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],
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"formula_full": "U2 P2 Cl20",
"formula_reduced": "UPCl10",
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{
"id": "mp-649722",
"created_at": "2022-09-04T14:44:11.166274Z",
"structure_string": "Na8 Al8 Si8 O32\n1.0\n4.869113 -8.433551 0.000000\n4.869113 8.433551 0.000000\n0.000000 0.000000 9.732625\nNa Al Si O\n8 8 8 32\ndirect\n0.000000 0.000000 0.013812 Na\n0.000000 0.000000 0.513812 Na\n0.020836 0.436951 0.988282 Na\n0.583886 0.020836 0.488282 Na\n0.436951 0.416114 0.488282 Na\n0.563049 0.583886 0.988282 Na\n0.416114 0.979164 0.988282 Na\n0.979164 0.563049 0.488282 Na\n0.333333 0.666667 0.170575 Al\n0.666667 0.333333 0.670575 Al\n0.084861 0.325536 0.683000 Al\n0.759325 0.084861 0.183000 Al\n0.325536 0.240675 0.183000 Al\n0.674464 0.759325 0.683000 Al\n0.240675 0.915139 0.683000 Al\n0.915139 0.674464 0.183000 Al\n0.333333 0.666667 0.823655 Si\n0.666667 0.333333 0.323655 Si\n0.119646 0.310956 0.254267 Si\n0.808690 0.119646 0.754267 Si\n0.310956 0.191310 0.754267 Si\n0.689044 0.808690 0.254267 Si\n0.191310 0.880354 0.254267 Si\n0.880354 0.689044 0.754267 Si\n0.333333 0.666667 0.990869 O\n0.666667 0.333333 0.490869 O\n0.083370 0.394555 0.509649 O\n0.688815 0.083370 0.009649 O\n0.394555 0.311185 0.009649 O\n0.605445 0.688815 0.509649 O\n0.311185 0.916630 0.509649 O\n0.916630 0.605445 0.009649 O\n0.175308 0.503219 0.775054 O\n0.672089 0.175308 0.275054 O\n0.503219 0.327911 0.275054 O\n0.496781 0.672089 0.775054 O\n0.327911 0.824692 0.775054 O\n0.824692 0.496781 0.275054 O\n0.161951 0.492664 0.221407 O\n0.669287 0.161951 0.721407 O\n0.492664 0.330713 0.721407 O\n0.507336 0.669287 0.221407 O\n0.330713 0.838049 0.221407 O\n0.838049 0.507336 0.721407 O\n0.024189 0.256758 0.412944 O\n0.767430 0.024189 0.912944 O\n0.256758 0.232570 0.912944 O\n0.743242 0.767430 0.412944 O\n0.232570 0.975811 0.412944 O\n0.975811 0.743242 0.912944 O\n0.190827 0.223017 0.655761 O\n0.967810 0.190827 0.155761 O\n0.223017 0.032190 0.155761 O\n0.776983 0.967810 0.655761 O\n0.032190 0.809173 0.655761 O\n0.809173 0.776983 0.155761 O\n",
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"elements": [
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"O"
],
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"density": 2.3608776653781915,
"density_atomic": 0.07005960944541617,
"volume": 799.3193288299717,
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"formula_full": "Na8 Al8 Si8 O32",
"formula_reduced": "NaAlSiO4",
"formula_anonymous": "ABCD4",
"energy": -372.51230841,
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"updated_at": "2021-11-28T01:36:32.905000Z",
"spacegroup": 173
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{
"id": "mp-19463",
"created_at": "2022-09-04T14:47:32.390566Z",
"structure_string": "Na10 Tb2 W8 O32\n1.0\n-5.865240 5.865240 5.808901\n5.865240 -5.865240 5.808901\n5.865240 5.865240 -5.808901\nNa Tb W O\n10 2 8 32\ndirect\n0.203641 0.780150 0.167367 Na\n0.280150 0.112782 0.076509 Na\n0.036273 0.703641 0.423491 Na\n0.612782 0.536273 0.332633 Na\n0.796359 0.219850 0.832633 Na\n0.719850 0.887218 0.923491 Na\n0.963727 0.296359 0.576509 Na\n0.387218 0.463727 0.667367 Na\n0.125000 0.375000 0.250000 Na\n0.875000 0.625000 0.750000 Na\n0.625000 0.875000 0.250000 Tb\n0.375000 0.125000 0.750000 Tb\n0.454610 0.789867 0.527074 W\n0.289867 0.762793 0.835257 W\n0.927536 0.954610 0.664743 W\n0.262793 0.427536 0.972926 W\n0.545390 0.210133 0.472926 W\n0.710133 0.237207 0.164743 W\n0.072464 0.045390 0.335257 W\n0.737207 0.572464 0.027074 W\n0.519977 0.002386 0.651889 O\n0.502386 0.850497 0.982409 O\n0.868088 0.019977 0.517591 O\n0.350497 0.368088 0.848111 O\n0.480023 0.997614 0.348111 O\n0.497614 0.149503 0.017591 O\n0.131912 0.980023 0.482409 O\n0.649503 0.631912 0.151889 O\n0.569133 0.767780 0.424651 O\n0.267780 0.843129 0.698647 O\n0.144482 0.069133 0.801353 O\n0.343129 0.644482 0.075349 O\n0.430867 0.232220 0.575349 O\n0.732220 0.156871 0.301353 O\n0.855518 0.930867 0.198647 O\n0.656871 0.355518 0.924651 O\n0.244709 0.670959 0.372453 O\n0.170959 0.798506 0.926250 O\n0.872256 0.744709 0.573750 O\n0.298506 0.372256 0.127547 O\n0.950907 0.663629 0.146909 O\n0.163629 0.016719 0.212721 O\n0.803998 0.450907 0.287279 O\n0.516719 0.303998 0.353091 O\n0.049093 0.336371 0.853091 O\n0.836371 0.983281 0.787279 O\n0.196002 0.549093 0.712721 O\n0.483281 0.696002 0.646909 O\n0.701494 0.627744 0.872453 O\n0.127744 0.255291 0.426250 O\n0.829041 0.201494 0.073750 O\n0.755291 0.329041 0.627547 O\n",
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],
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"formula_full": "Na10 Tb2 W8 O32",
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{
"id": "mp-1245332",
"created_at": "2022-09-04T14:45:06.127342Z",
"structure_string": "Mn40 Fe4 N36\n1.0\n6.682341 0.000000 0.807980\n0.000000 7.174928 0.000000\n-2.646459 0.000000 16.352049\nMn Fe N\n40 4 36\ndirect\n0.556576 0.862721 0.104720 Mn\n0.443424 0.362721 0.395280 Mn\n0.443424 0.137279 0.895280 Mn\n0.556576 0.637279 0.604720 Mn\n0.543679 0.116430 0.573138 Mn\n0.456321 0.616430 0.926862 Mn\n0.456321 0.883570 0.426862 Mn\n0.543679 0.383570 0.073138 Mn\n0.799647 0.789296 0.720889 Mn\n0.200353 0.289296 0.779111 Mn\n0.200353 0.210704 0.279111 Mn\n0.799647 0.710704 0.220889 Mn\n0.770954 0.362803 0.676387 Mn\n0.229046 0.862803 0.823613 Mn\n0.229046 0.637197 0.323613 Mn\n0.770954 0.137197 0.176387 Mn\n0.715113 0.373129 0.866443 Mn\n0.284887 0.873129 0.633557 Mn\n0.284887 0.626871 0.133557 Mn\n0.715113 0.126871 0.366443 Mn\n0.968422 0.094194 0.875871 Mn\n0.031578 0.594194 0.624129 Mn\n0.031578 0.905806 0.124129 Mn\n0.968422 0.405806 0.375871 Mn\n0.997758 0.104495 0.643146 Mn\n0.002242 0.604495 0.856854 Mn\n0.002242 0.895505 0.356854 Mn\n0.997758 0.395505 0.143146 Mn\n0.305256 0.366860 0.622295 Mn\n0.694744 0.866860 0.877705 Mn\n0.694744 0.633140 0.377705 Mn\n0.305256 0.133140 0.122295 Mn\n0.513324 0.042487 0.741227 Mn\n0.486676 0.542487 0.758773 Mn\n0.486676 0.957513 0.258773 Mn\n0.513324 0.457513 0.241227 Mn\n0.829761 0.812611 0.523267 Mn\n0.170239 0.312611 0.976733 Mn\n0.170239 0.187389 0.476733 Mn\n0.829761 0.687389 0.023267 Mn\n0.821229 0.437626 0.522898 Fe\n0.178771 0.937626 0.977102 Fe\n0.178771 0.562374 0.477102 Fe\n0.821229 0.062374 0.022898 Fe\n0.600049 0.382837 0.584112 N\n0.399951 0.882837 0.915888 N\n0.399951 0.617163 0.415888 N\n0.600049 0.117163 0.084112 N\n0.479451 0.272295 0.800159 N\n0.520549 0.772295 0.699841 N\n0.520549 0.727705 0.199841 N\n0.479451 0.227705 0.300159 N\n0.720304 0.111946 0.919762 N\n0.279696 0.611946 0.580238 N\n0.279696 0.888054 0.080238 N\n0.720304 0.388054 0.419762 N\n0.558809 0.859543 0.543980 N\n0.441191 0.359543 0.956020 N\n0.441191 0.140457 0.456020 N\n0.558809 0.640457 0.043980 N\n0.725872 0.100227 0.675580 N\n0.274128 0.600227 0.824420 N\n0.274128 0.899773 0.324420 N\n0.725872 0.399773 0.175580 N\n0.058206 0.363934 0.681670 N\n0.941794 0.863934 0.818330 N\n0.941794 0.636066 0.318330 N\n0.058206 0.136066 0.181670 N\n0.023148 0.340960 0.873475 N\n0.976852 0.840960 0.626525 N\n0.976852 0.659040 0.126525 N\n0.023148 0.159040 0.373475 N\n0.254079 0.123565 0.583277 N\n0.745921 0.623565 0.916723 N\n0.745921 0.876435 0.416723 N\n0.254079 0.376435 0.083277 N\n0.232119 0.027058 0.736263 N\n0.767881 0.527058 0.763737 N\n0.767881 0.972942 0.263737 N\n0.232119 0.472942 0.236263 N\n",
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"volume": 799.3461968191252,
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"formula_full": "Mn40 Fe4 N36",
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},
{
"id": "mp-1097840",
"created_at": "2022-09-04T14:42:38.544470Z",
"structure_string": "H24 Ru4 C4 I12 N4\n1.0\n8.298618 0.003520 0.068452\n0.074718 8.257267 0.069488\n-0.118958 -0.072530 11.663807\nH Ru C I N\n24 4 4 12 4\ndirect\n0.914887 0.415269 0.303930 H\n0.963808 0.626093 0.303764 H\n0.036179 0.393903 0.114788 H\n0.086711 0.587510 0.114781 H\n0.893531 0.538524 0.112246 H\n0.412727 0.918971 0.308274 H\n0.471552 0.127185 0.302308 H\n0.527268 0.885017 0.116578 H\n0.583206 0.077401 0.112878 H\n0.388908 0.033367 0.114787 H\n0.490135 0.877419 0.807006 H\n0.393914 0.072351 0.803613 H\n0.594176 0.928931 0.615698 H\n0.507357 0.111708 0.613109 H\n0.395191 0.944812 0.614910 H\n0.912714 0.420650 0.807764 H\n0.976424 0.627371 0.803524 H\n0.021913 0.387281 0.615490 H\n0.084308 0.578047 0.612287 H\n0.888831 0.540872 0.615473 H\n0.609330 0.057062 0.804614 H\n0.621921 0.970266 0.304932 H\n0.121424 0.476571 0.306045 H\n0.123150 0.467142 0.803132 H\n0.000348 0.013056 0.986367 Ru\n0.499785 0.474835 0.485341 Ru\n0.997169 0.008403 0.486557 Ru\n0.498242 0.497121 0.986239 Ru\n0.002972 0.504287 0.774765 C\n0.501434 0.004105 0.275126 C\n0.497983 0.001335 0.774945 C\n0.000802 0.505855 0.274481 C\n0.996689 0.009490 0.742619 I\n0.498960 0.502286 0.242660 I\n0.002016 0.001886 0.228892 I\n0.501694 0.484461 0.729773 I\n0.741496 0.256858 0.988882 I\n0.237163 0.760957 0.487384 I\n0.256964 0.258514 0.986433 I\n0.759224 0.763380 0.486329 I\n0.256866 0.741505 0.980360 I\n0.754574 0.243917 0.481389 I\n0.735640 0.736661 0.982460 I\n0.239074 0.243433 0.482276 I\n0.998570 0.501447 0.648086 N\n0.499332 0.998710 0.148476 N\n0.498557 0.997382 0.648273 N\n0.003660 0.505722 0.147791 N\n",
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{
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"id": "mp-780660",
"created_at": "2022-09-04T14:42:20.680833Z",
"structure_string": "Li24 V8 O8 F32\n1.0\n7.680664 0.000000 0.000000\n-0.114187 10.220041 0.000000\n-3.529707 -0.137306 10.184080\nLi V O F\n24 8 8 32\ndirect\n0.110028 0.779269 0.866187 Li\n0.186690 0.391861 0.911717 Li\n0.091769 0.063630 0.662008 Li\n0.098007 0.441707 0.649738 Li\n0.407254 0.946430 0.842173 Li\n0.413738 0.572487 0.840347 Li\n0.381264 0.753801 0.618703 Li\n0.838417 0.439934 0.909271 Li\n0.848964 0.060268 0.903660 Li\n0.387761 0.224839 0.628543 Li\n0.346569 0.055964 0.404085 Li\n0.357382 0.443604 0.416189 Li\n0.673104 0.954129 0.601234 Li\n0.665194 0.562723 0.594367 Li\n0.614638 0.750958 0.374535 Li\n0.155556 0.946926 0.096078 Li\n0.155671 0.573446 0.102755 Li\n0.635750 0.267952 0.383669 Li\n0.901043 0.942823 0.342160 Li\n0.893915 0.553809 0.338068 Li\n0.592684 0.052850 0.158421 Li\n0.588588 0.435605 0.155207 Li\n0.866279 0.751529 0.122207 Li\n0.875257 0.230722 0.128646 Li\n0.505758 0.254025 0.903349 V\n0.996798 0.750495 0.596709 V\n0.743299 0.748291 0.845135 V\n0.763772 0.252578 0.658645 V\n0.242942 0.751793 0.346818 V\n0.251388 0.252827 0.152405 V\n0.008739 0.248763 0.404546 V\n0.488926 0.741660 0.093626 V\n0.613892 0.741564 0.967794 O\n0.639817 0.256625 0.783640 O\n0.127037 0.754305 0.476580 O\n0.127329 0.250206 0.277400 O\n0.865618 0.749387 0.718103 O\n0.892342 0.250208 0.534865 O\n0.357839 0.743977 0.215773 O\n0.378800 0.265357 0.027844 O\n0.176836 0.884341 0.716371 F\n0.184569 0.623608 0.711240 F\n0.672302 0.105912 0.007742 F\n0.695138 0.386986 0.018748 F\n0.327964 0.122139 0.780506 F\n0.326487 0.392307 0.794107 F\n0.934447 0.880491 0.959116 F\n0.934110 0.622727 0.959763 F\n0.181776 0.104743 0.506957 F\n0.195313 0.387960 0.512036 F\n0.561366 0.886741 0.737702 F\n0.566044 0.607968 0.734030 F\n0.441061 0.881846 0.457234 F\n0.439086 0.625062 0.459269 F\n0.052779 0.613956 0.241100 F\n0.063570 0.891219 0.240613 F\n0.944908 0.401030 0.765570 F\n0.890094 0.078603 0.735548 F\n0.586616 0.386647 0.542111 F\n0.557412 0.129929 0.538967 F\n0.422566 0.104738 0.250928 F\n0.436325 0.389345 0.268129 F\n0.814014 0.885711 0.485081 F\n0.823452 0.605762 0.488876 F\n0.056127 0.121423 0.045142 F\n0.074648 0.393448 0.045917 F\n0.679273 0.876203 0.205552 F\n0.675295 0.615977 0.210407 F\n0.320459 0.586092 0.992286 F\n0.314864 0.886927 0.988518 F\n0.814912 0.118259 0.288866 F\n0.810502 0.375593 0.296887 F\n",
"nsites": 72,
"nelements": 4,
"elements": [
"Li",
"V",
"O",
"F"
],
"chemical_system": "F-Li-O-V",
"density": 2.721241659082303,
"density_atomic": 0.09006567109249305,
"volume": 799.4166825899682,
"volume_molar": 6.686388595068098,
"formula_full": "Li24 V8 O8 F32",
"formula_reduced": "Li3VOF4",
"formula_anonymous": "ABC3D4",
"energy": -432.82841017,
"energy_per_atom": -6.011505696805555,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -398.94841017,
"band_gap": 1.5642,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 16.0004823,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:47.775000Z",
"spacegroup": 1
}
]
}