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{
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"results": [
{
"id": "mp-1100862",
"created_at": "2022-09-04T14:46:14.994670Z",
"structure_string": "Yb8 Al8 F40\n1.0\n6.399752 0.283848 2.625713\n2.493777 9.843176 1.014994\n-0.769966 0.102612 10.220782\nYb Al F\n8 8 40\ndirect\n0.086411 0.677508 0.179226 Yb\n0.273493 0.269908 0.168201 Yb\n0.270669 0.814767 0.681009 Yb\n0.436529 0.831288 0.277202 Yb\n0.537753 0.185737 0.724675 Yb\n0.717153 0.189264 0.323369 Yb\n0.734798 0.726532 0.814430 Yb\n0.915887 0.325274 0.799768 Yb\n0.319240 0.989945 0.001387 Al\n0.997081 0.502679 0.490180 Al\n0.152223 0.148349 0.515032 Al\n0.304790 0.520054 0.848518 Al\n0.824986 0.002739 0.996739 Al\n0.494558 0.503561 0.494231 Al\n0.689044 0.480550 0.141452 Al\n0.828304 0.856252 0.480797 Al\n0.016518 0.185169 0.380587 F\n0.296600 0.038958 0.172974 F\n0.060903 0.333414 0.558672 F\n0.096976 0.449771 0.311384 F\n0.237015 0.492177 0.029059 F\n0.070260 0.862628 0.343682 F\n0.262478 0.145451 0.661265 F\n0.308311 0.826094 0.074942 F\n0.057511 0.653786 0.857315 F\n0.374866 0.187863 0.382613 F\n0.248280 0.513684 0.476302 F\n0.209149 0.382514 0.809211 F\n0.345450 0.160730 0.949098 F\n0.429062 0.613469 0.193829 F\n0.554165 0.353064 0.137569 F\n0.652523 0.088429 0.154923 F\n0.258270 0.966307 0.494905 F\n0.364234 0.569081 0.664702 F\n0.447585 0.684620 0.449426 F\n0.538574 0.321161 0.542623 F\n0.629231 0.430257 0.326536 F\n0.717507 0.038406 0.515003 F\n0.431212 0.655789 0.850044 F\n0.566970 0.388444 0.802640 F\n0.792070 0.612970 0.176698 F\n0.387663 0.931830 0.829160 F\n0.741041 0.492767 0.511606 F\n0.620839 0.803200 0.615625 F\n0.930979 0.333325 0.134159 F\n0.747609 0.161279 0.905358 F\n0.687378 0.873860 0.354665 F\n0.893536 0.845665 0.086123 F\n0.900251 0.155630 0.646196 F\n0.759000 0.507483 0.958747 F\n0.898458 0.547909 0.674880 F\n0.933294 0.672176 0.422961 F\n0.037907 0.058730 0.025942 F\n0.617894 0.927913 0.968263 F\n0.965859 0.815303 0.614784 F\n0.988054 0.925289 0.835513 F\n",
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"formula_full": "Yb8 Al8 F40",
"formula_reduced": "YbAlF5",
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"energy": -349.1910146,
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"updated_at": "2021-11-28T01:37:30.249000Z",
"spacegroup": 1
},
{
"id": "mp-1041957",
"created_at": "2022-09-04T14:47:12.501279Z",
"structure_string": "Al1 W3 O8\n1.0\n-5.169911 0.000000 0.000000\n1.366280 5.442156 0.000000\n-0.237629 -1.982469 -5.526088\nAl W O\n1 3 8\ndirect\n0.622944 0.195057 0.747780 Al\n0.964827 0.083018 0.210191 W\n0.692643 0.594296 0.393286 W\n0.231651 0.598696 0.054390 W\n0.628513 0.870876 0.673210 O\n0.772163 0.303303 0.504007 O\n0.612112 0.793580 0.168505 O\n0.832484 0.346064 0.035152 O\n0.135196 0.852924 0.940199 O\n0.345809 0.338591 0.803919 O\n0.284269 0.396713 0.287089 O\n0.077487 0.822976 0.360770 O\n",
"nsites": 12,
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"elements": [
"Al",
"W",
"O"
],
"chemical_system": "Al-O-W",
"density": 7.5454893207115346,
"density_atomic": 0.07718082135492775,
"volume": 155.4790398616798,
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"formula_full": "Al1 W3 O8",
"formula_reduced": "AlW3O8",
"formula_anonymous": "AB3C8",
"energy": -108.38606471,
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"updated_at": "2021-11-28T01:37:59.334000Z",
"spacegroup": 1
},
{
"id": "mp-674421",
"created_at": "2022-09-04T14:46:15.200609Z",
"structure_string": "Tl16 Cu8 F22\n1.0\n5.166613 0.000000 0.000000\n-2.530973 12.228708 0.000000\n-0.942743 -0.618042 15.049221\nTl Cu F\n16 8 22\ndirect\n0.305469 0.175859 0.999468 Tl\n0.798124 0.430606 0.296501 Tl\n0.025347 0.726562 0.534739 Tl\n0.141955 0.996212 0.787772 Tl\n0.285649 0.040704 0.401463 Tl\n0.647794 0.354592 0.657417 Tl\n0.916874 0.551129 0.872502 Tl\n0.153616 0.893998 0.060838 Tl\n0.799173 0.182127 0.814353 Tl\n0.173707 0.401939 0.094091 Tl\n0.441102 0.658785 0.333383 Tl\n0.612690 0.935106 0.599115 Tl\n0.707887 0.073409 0.209898 Tl\n0.959274 0.261981 0.473318 Tl\n0.356358 0.610600 0.706004 Tl\n0.534992 0.693401 0.057048 Tl\n0.205531 0.100498 0.640884 Cu\n0.367758 0.391707 0.880484 Cu\n0.010018 0.689693 0.194044 Cu\n0.796760 0.866321 0.309672 Cu\n0.861170 0.001171 0.933972 Cu\n0.783010 0.793181 0.826804 Cu\n0.253346 0.236536 0.235152 Cu\n0.480827 0.503601 0.505782 Cu\n0.088930 0.826158 0.253157 F\n0.035355 0.695413 0.985891 F\n0.217418 0.105599 0.169371 F\n0.504859 0.360274 0.484341 F\n0.942651 0.735786 0.733884 F\n0.610444 0.828247 0.926283 F\n0.095203 0.976408 0.537613 F\n0.334908 0.257484 0.822029 F\n0.914292 0.549526 0.146051 F\n0.977817 0.643987 0.382967 F\n0.565194 0.133430 0.552630 F\n0.928706 0.354780 0.941574 F\n0.044815 0.501829 0.590547 F\n0.758532 0.284948 0.170356 F\n0.133500 0.253116 0.626769 F\n0.427633 0.531874 0.931549 F\n0.608629 0.863385 0.172757 F\n0.580680 0.895833 0.397906 F\n0.268112 0.364987 0.300652 F\n0.503111 0.652643 0.527644 F\n0.590004 0.947681 0.768766 F\n0.625776 0.041892 0.027557 F\n",
"nsites": 46,
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"elements": [
"Tl",
"Cu",
"F"
],
"chemical_system": "Cu-F-Tl",
"density": 7.328789449382208,
"density_atomic": 0.04837904648172371,
"volume": 950.8248579760154,
"volume_molar": 12.447828549649076,
"formula_full": "Tl16 Cu8 F22",
"formula_reduced": "Tl8Cu4F11",
"formula_anonymous": "A4B8C11",
"energy": -184.65541036,
"energy_per_atom": -4.014248051304348,
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"total_magnetization": 1.83e-05,
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"updated_at": "2021-11-28T01:37:23.995000Z",
"spacegroup": 1
},
{
"id": "mp-807421",
"created_at": "2022-09-04T14:46:15.227590Z",
"structure_string": "Li4 Mn2 V2 P8 O28\n1.0\n7.158114 0.000000 0.000000\n-1.744575 9.451797 0.000000\n-1.750527 -5.109986 7.954266\nLi Mn V P O\n4 2 2 8 28\ndirect\n0.325041 0.793116 0.568180 Li\n0.674270 0.042109 0.819310 Li\n0.325728 0.289750 0.071560 Li\n0.675924 0.541537 0.319144 Li\n0.269945 0.256715 0.742784 Mn\n0.730712 0.988218 0.509935 Mn\n0.271786 0.756244 0.243042 V\n0.727520 0.494515 0.005753 V\n0.518451 0.708746 0.470335 P\n0.521760 0.209387 0.969821 P\n0.087097 0.242886 0.545071 P\n0.088447 0.738437 0.044569 P\n0.910920 0.866467 0.419749 P\n0.913650 0.363732 0.920496 P\n0.483367 0.576259 0.102318 P\n0.476991 0.081457 0.598500 P\n0.084628 0.058271 0.875327 O\n0.391859 0.370116 0.806391 O\n0.505214 0.884731 0.956679 O\n0.112379 0.684211 0.518431 O\n0.150131 0.137078 0.690086 O\n0.480916 0.405255 0.628897 O\n0.494919 0.886108 0.454384 O\n0.506672 0.386263 0.956782 O\n0.604432 0.911980 0.765268 O\n0.609297 0.401720 0.271371 O\n0.916120 0.493035 0.939726 O\n0.911232 0.998218 0.438291 O\n0.750921 0.654184 0.500768 O\n0.246231 0.059361 0.595260 O\n0.250566 0.558280 0.095610 O\n0.087571 0.560656 0.376430 O\n0.395710 0.867583 0.306277 O\n0.492299 0.394120 0.448686 O\n0.517976 0.952905 0.584164 O\n0.517829 0.451969 0.084524 O\n0.855700 0.587616 0.736747 O\n0.846257 0.091243 0.235388 O\n0.888252 0.664602 0.029300 O\n0.885817 0.175935 0.528835 O\n0.113531 0.170406 0.025417 O\n0.147054 0.640064 0.185417 O\n0.482542 0.909532 0.128536 O\n0.752333 0.151726 0.000859 O\n",
"nsites": 44,
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],
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"density": 2.8859263748007242,
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"volume": 538.1620963597991,
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"formula_full": "Li4 Mn2 V2 P8 O28",
"formula_reduced": "Li2MnV(P2O7)2",
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"energy": -8.49184513,
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},
{
"id": "mp-1290989",
"created_at": "2022-09-04T14:46:15.305326Z",
"structure_string": "Li2 V6 Zn4 O16\n1.0\n-4.224628 4.215306 -0.021673\n0.012310 4.205846 4.229823\n8.436247 4.223763 -4.223072\nLi V Zn O\n2 6 4 16\ndirect\n0.377223 0.059105 0.313247 Li\n0.374680 0.562011 0.814255 Li\n0.378844 0.816355 0.562235 V\n0.371809 0.061667 0.810204 V\n0.873223 0.564127 0.810904 V\n0.373958 0.310008 0.066005 V\n0.378735 0.562572 0.312906 V\n0.882056 0.056929 0.314927 V\n0.990068 0.992482 0.001715 Zn\n0.991709 0.497143 0.500763 Zn\n0.751056 0.632760 0.120818 Zn\n0.756019 0.134119 0.620766 Zn\n0.625220 0.412376 0.186272 O\n0.629399 0.928689 0.701581 O\n0.123714 0.706414 0.433155 O\n0.130444 0.200036 0.932368 O\n0.158494 0.429271 0.179119 O\n0.162108 0.941309 0.696564 O\n0.590752 0.693324 0.435921 O\n0.579851 0.190863 0.937146 O\n0.113619 0.930522 0.204002 O\n0.127380 0.420886 0.705410 O\n0.124254 0.157243 0.435837 O\n0.119493 0.652558 0.934071 O\n0.622460 0.971982 0.186220 O\n0.637009 0.466124 0.696008 O\n0.633375 0.192682 0.418593 O\n0.623049 0.706443 0.918988 O\n",
"nsites": 28,
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"elements": [
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"Zn",
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],
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"volume": 301.91761542330323,
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"formula_full": "Li2 V6 Zn4 O16",
"formula_reduced": "LiV3Zn2O8",
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"energy": -207.36082763,
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},
{
"id": "mp-771172",
"created_at": "2022-09-04T14:46:15.342397Z",
"structure_string": "Li5 Cu4 B4 O12\n1.0\n5.160240 0.000000 0.000000\n-2.565282 -4.487865 0.000000\n-0.290801 0.158782 -10.260535\nLi Cu B O\n5 4 4 12\ndirect\n0.335777 0.299558 0.332020 Li\n0.337306 0.332723 0.922922 Li\n0.688283 0.662394 0.153366 Li\n0.653604 0.630859 0.527349 Li\n0.628401 0.668937 0.717088 Li\n0.321785 0.996633 0.628206 Cu\n0.975037 0.325813 0.127276 Cu\n0.032064 0.679534 0.883871 Cu\n0.676682 0.036740 0.368368 Cu\n0.657532 0.010389 0.885018 B\n0.995350 0.335813 0.623794 B\n0.018003 0.661374 0.366438 B\n0.340423 0.995377 0.127140 B\n0.749540 0.052739 0.592686 O\n0.919000 0.263636 0.927005 O\n0.416172 0.041541 0.836280 O\n0.943986 0.572273 0.655132 O\n0.357053 0.267714 0.127606 O\n0.281575 0.380739 0.621140 O\n0.742644 0.641329 0.354915 O\n0.639821 0.738350 0.890182 O\n0.048681 0.419601 0.327053 O\n0.584404 0.966170 0.167761 O\n0.078592 0.743993 0.087449 O\n0.263685 0.919170 0.417139 O\n",
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"B",
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],
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"density": 3.662730326636108,
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"formula_full": "Li5 Cu4 B4 O12",
"formula_reduced": "Li5Cu4(BO3)4",
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"energy": -162.81413399,
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"spacegroup": 1
},
{
"id": "mp-781602",
"created_at": "2022-09-04T14:46:15.523134Z",
"structure_string": "Mn8 O13 F3\n1.0\n4.514100 0.039110 -5.016488\n0.032610 5.522713 -0.010646\n4.480775 0.019751 4.985030\nMn O F\n8 13 3\ndirect\n0.374868 0.352765 0.127031 Mn\n0.115511 0.666676 0.377031 Mn\n0.877594 0.171375 0.135034 Mn\n0.374917 0.116605 0.622063 Mn\n0.134252 0.857683 0.879566 Mn\n0.627524 0.853381 0.368416 Mn\n0.625751 0.647546 0.871059 Mn\n0.875678 0.357776 0.627201 Mn\n0.154746 0.115348 0.080072 O\n0.170724 0.616561 0.098713 O\n0.573489 0.611604 0.150974 O\n0.077143 0.615457 0.659416 O\n0.346207 0.884480 0.420445 O\n0.096984 0.104186 0.672087 O\n0.598209 0.113973 0.168958 O\n0.404010 0.883762 0.829236 O\n0.653756 0.102136 0.577428 O\n0.899609 0.895608 0.321149 O\n0.928966 0.393266 0.350821 O\n0.672271 0.608984 0.588512 O\n0.822672 0.387019 0.904163 O\n0.329089 0.380071 0.429100 F\n0.411858 0.368754 0.821184 F\n0.854174 0.894988 0.920341 F\n",
"nsites": 24,
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"formula_full": "Mn8 O13 F3",
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},
{
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{
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{
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{
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}