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{
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{
"id": "mp-761486",
"created_at": "2022-09-04T14:41:23.051516Z",
"structure_string": "Li4 Fe4 P4 O16\n1.0\n0.022520 4.944548 0.000261\n0.000306 0.000366 7.288951\n9.934725 0.045115 0.000397\nLi Fe P O\n4 4 4 16\ndirect\n0.500117 0.000581 0.250029 Li\n0.499772 0.000722 0.750020 Li\n0.999931 0.500423 0.499944 Li\n0.000093 0.500561 0.000005 Li\n0.999984 0.999988 0.500222 Fe\n0.500298 0.500668 0.249840 Fe\n0.000109 0.000325 0.000133 Fe\n0.499935 0.500650 0.749905 Fe\n0.499939 0.249774 0.499875 P\n0.500165 0.249652 0.000016 P\n0.999688 0.749728 0.750036 P\n0.000181 0.749811 0.250048 P\n0.317727 0.128151 0.092352 O\n0.317553 0.128048 0.592053 O\n0.817905 0.628089 0.342259 O\n0.817602 0.628195 0.842491 O\n0.317127 0.371686 0.409679 O\n0.317096 0.371548 0.909902 O\n0.816024 0.871381 0.660011 O\n0.816982 0.871536 0.159884 O\n0.682325 0.127785 0.407907 O\n0.682392 0.128048 0.907665 O\n0.182066 0.628352 0.657569 O\n0.182364 0.628200 0.157716 O\n0.682798 0.371568 0.590147 O\n0.683457 0.371407 0.090116 O\n0.182984 0.871561 0.840024 O\n0.183390 0.871559 0.340152 O\n",
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"P",
"O"
],
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"formula_full": "Li4 Fe4 P4 O16",
"formula_reduced": "LiFePO4",
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"updated_at": "2021-11-28T01:35:11.649000Z",
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},
{
"id": "mp-1191673",
"created_at": "2022-09-04T14:41:23.054928Z",
"structure_string": "Na4 B2 S2 O8 F6\n1.0\n6.707265 0.000000 0.000000\n0.673888 6.691368 0.000000\n2.704334 0.393277 6.157842\nNa B S O F\n4 2 2 8 6\ndirect\n0.729864 0.845648 0.384754 Na\n0.270136 0.154352 0.615246 Na\n0.723017 0.404160 0.765857 Na\n0.276983 0.595840 0.234143 Na\n0.837929 0.875300 0.855465 B\n0.162071 0.124700 0.144535 B\n0.229665 0.650638 0.726561 S\n0.770335 0.349362 0.273439 S\n0.022120 0.761273 0.893447 O\n0.977880 0.238727 0.106553 O\n0.348476 0.563382 0.858364 O\n0.651524 0.436618 0.141636 O\n0.156611 0.499720 0.630117 O\n0.843389 0.500280 0.369883 O\n0.349952 0.801457 0.556825 O\n0.650048 0.198543 0.443175 O\n0.765698 0.773125 0.725119 F\n0.234302 0.226875 0.274881 F\n0.902292 0.067562 0.749542 F\n0.097708 0.932438 0.250458 F\n0.672059 0.898857 0.062658 F\n0.327941 0.101143 0.937342 F\n",
"nsites": 22,
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"O",
"F"
],
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"density": 2.521713399756262,
"density_atomic": 0.07960379248597936,
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"formula_full": "Na4 B2 S2 O8 F6",
"formula_reduced": "Na2BSO4F3",
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"energy": -135.59343721,
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"updated_at": "2021-11-28T01:35:17.424000Z",
"spacegroup": 2
},
{
"id": "mp-1104408",
"created_at": "2022-09-04T14:41:23.056998Z",
"structure_string": "Cs2 Hg3 I8 O1\n1.0\n11.254788 3.783312 0.000000\n-11.254788 3.783312 0.000000\n0.000000 2.502521 7.559225\nCs Hg I O\n2 3 8 1\ndirect\n0.368989 0.124419 0.438419 Cs\n0.124419 0.368989 0.438419 Cs\n0.078649 0.690314 0.072250 Hg\n0.690314 0.078649 0.072250 Hg\n0.991972 0.991972 0.999586 Hg\n0.350869 0.350869 0.767727 I\n0.877646 0.877646 0.365229 I\n0.479158 0.092093 0.937861 I\n0.092093 0.479158 0.937861 I\n0.934210 0.544044 0.437560 I\n0.544044 0.934210 0.437560 I\n0.887083 0.691286 0.888881 I\n0.691286 0.887083 0.888881 I\n0.434299 0.434299 0.241416 O\n",
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"elements": [
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"Hg",
"I",
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],
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"density": 4.897960178440377,
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"volume": 643.749262827111,
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"formula_full": "Cs2 Hg3 I8 O1",
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"energy": -26.81419715,
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"updated_at": "2021-11-28T01:35:16.617000Z",
"spacegroup": 8
},
{
"id": "mp-757867",
"created_at": "2022-09-04T14:41:23.093512Z",
"structure_string": "Li24 Ni24 P24 O96\n1.0\n4.950497 -8.574512 0.000000\n4.950497 8.574512 0.000000\n0.000000 0.000000 22.580129\nLi Ni P O\n24 24 24 96\ndirect\n0.041064 0.941936 0.413259 Li\n0.074201 0.581864 0.913332 Li\n0.063826 0.518382 0.254563 Li\n0.005039 0.466580 0.587816 Li\n0.461541 0.994961 0.921150 Li\n0.454556 0.936174 0.587897 Li\n0.058064 0.099128 0.079926 Li\n0.507663 0.925799 0.246665 Li\n0.099128 0.041064 0.246593 Li\n0.418136 0.492337 0.579998 Li\n0.481618 0.545444 0.921230 Li\n0.533420 0.538459 0.254483 Li\n0.466580 0.461541 0.754483 Li\n0.518382 0.454556 0.421230 Li\n0.581864 0.507663 0.079998 Li\n0.900872 0.958936 0.746593 Li\n0.492337 0.074201 0.746665 Li\n0.941936 0.900872 0.579926 Li\n0.545444 0.063826 0.087897 Li\n0.538459 0.005039 0.421150 Li\n0.994961 0.533420 0.087816 Li\n0.936174 0.481618 0.754563 Li\n0.925799 0.418136 0.413332 Li\n0.958936 0.058064 0.913259 Li\n0.145493 0.830750 0.678991 Ni\n0.192036 0.896456 0.013496 Ni\n0.180374 0.778155 0.378444 Ni\n0.103544 0.295581 0.680163 Ni\n0.345940 0.699881 0.816585 Ni\n0.300119 0.646059 0.483252 Ni\n0.353941 0.654060 0.149918 Ni\n0.169250 0.314743 0.345658 Ni\n0.221845 0.402219 0.045111 Ni\n0.597781 0.819626 0.711777 Ni\n0.295581 0.192036 0.846829 Ni\n0.314743 0.145493 0.512324 Ni\n0.685257 0.854507 0.012324 Ni\n0.704419 0.807964 0.346829 Ni\n0.402219 0.180374 0.211777 Ni\n0.778155 0.597781 0.545111 Ni\n0.830750 0.685257 0.845658 Ni\n0.646059 0.345940 0.649918 Ni\n0.699881 0.353941 0.983252 Ni\n0.654060 0.300119 0.316585 Ni\n0.896456 0.704419 0.180163 Ni\n0.819626 0.221845 0.878444 Ni\n0.807964 0.103544 0.513496 Ni\n0.854507 0.169250 0.178991 Ni\n0.171716 0.855117 0.813209 P\n0.125817 0.779930 0.512216 P\n0.232879 0.875791 0.146695 P\n0.124209 0.357088 0.813362 P\n0.322216 0.686755 0.007245 P\n0.144883 0.316598 0.479876 P\n0.313245 0.635461 0.673912 P\n0.364539 0.677784 0.340578 P\n0.220070 0.345887 0.178883 P\n0.654113 0.874183 0.845549 P\n0.357088 0.232879 0.980029 P\n0.316598 0.171716 0.646543 P\n0.683402 0.828284 0.146543 P\n0.642912 0.767121 0.480029 P\n0.345887 0.125817 0.345549 P\n0.779930 0.654113 0.678883 P\n0.635461 0.322216 0.840578 P\n0.686755 0.364539 0.173912 P\n0.855117 0.683402 0.979876 P\n0.677784 0.313245 0.507245 P\n0.875791 0.642912 0.313362 P\n0.767121 0.124209 0.646695 P\n0.874183 0.220070 0.012216 P\n0.828284 0.144883 0.313209 P\n0.012834 0.703956 0.801026 O\n0.135435 0.978985 0.837574 O\n0.006912 0.687723 0.561953 O\n0.122508 0.933058 0.499864 O\n0.205265 0.991822 0.184015 O\n0.073459 0.727861 0.134006 O\n0.081186 0.676754 0.455307 O\n0.262598 0.906050 0.753524 O\n0.310422 0.951244 0.086806 O\n0.162220 0.643235 0.672971 O\n0.199856 0.717438 0.977662 O\n0.276771 0.830594 0.858107 O\n0.219700 0.669761 0.310933 O\n0.290596 0.812896 0.529844 O\n0.048756 0.359178 0.753473 O\n0.344451 0.836699 0.180948 O\n0.163301 0.507752 0.847615 O\n0.008178 0.213443 0.850682 O\n0.093950 0.356547 0.420190 O\n0.021015 0.156450 0.504240 O\n0.254788 0.620234 0.070848 O\n0.066942 0.189450 0.166531 O\n0.169406 0.446176 0.524774 O\n0.187104 0.477699 0.196511 O\n0.365446 0.745212 0.404182 O\n0.282562 0.482419 0.644329 O\n0.379766 0.634554 0.737515 O\n0.330239 0.549938 0.977599 O\n0.450062 0.780300 0.644266 O\n0.481015 0.837780 0.006304 O\n0.356765 0.518985 0.339638 O\n0.156450 0.135435 0.670907 O\n0.213443 0.205265 0.017348 O\n0.272139 0.345598 0.800673 O\n0.323246 0.404432 0.121973 O\n0.517581 0.800144 0.310996 O\n0.189450 0.122508 0.333197 O\n0.296044 0.308878 0.467693 O\n0.312277 0.319189 0.228620 O\n0.522301 0.709404 0.863177 O\n0.595568 0.918814 0.788640 O\n0.553824 0.723229 0.191440 O\n0.359178 0.310422 0.920139 O\n0.680811 0.993088 0.895286 O\n0.492248 0.655549 0.514282 O\n0.356547 0.262598 0.586857 O\n0.654402 0.926541 0.467340 O\n0.691122 0.987166 0.134360 O\n0.308878 0.012834 0.634360 O\n0.345598 0.073459 0.967340 O\n0.643453 0.737402 0.086857 O\n0.507752 0.344451 0.014282 O\n0.319189 0.006912 0.395286 O\n0.640822 0.689578 0.420139 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O\n0.689578 0.048756 0.586806 O\n0.737402 0.093950 0.253524 O\n0.918814 0.323246 0.955307 O\n0.926541 0.272139 0.634006 O\n0.794735 0.008178 0.684015 O\n0.877492 0.066942 0.999864 O\n0.993088 0.312277 0.061953 O\n0.864565 0.021015 0.337574 O\n0.987166 0.296044 0.301026 O\n",
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"formula_full": "Li24 Ni24 P24 O96",
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"energy": -1166.04376583,
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"updated_at": "2021-11-28T01:35:29.817000Z",
"spacegroup": 170
},
{
"id": "mp-1235257",
"created_at": "2022-09-04T14:41:23.081531Z",
"structure_string": "Li1 Tl4 Ni4 O12\n1.0\n5.349894 -0.023067 -0.145617\n-0.023526 5.544636 0.094836\n-0.211525 0.135203 7.998446\nLi Tl Ni O\n1 4 4 12\ndirect\n0.863096 0.109334 0.941305 Li\n0.521232 0.556676 0.251940 Tl\n0.041628 0.913945 0.709823 Tl\n0.473289 0.438739 0.766756 Tl\n0.988117 0.056321 0.272490 Tl\n0.471638 0.996376 0.009221 Ni\n0.514079 0.997647 0.503308 Ni\n0.009047 0.488966 0.493993 Ni\n0.991402 0.523277 0.006203 Ni\n0.721975 0.291701 0.431003 O\n0.692705 0.327231 0.057053 O\n0.203582 0.199944 0.547071 O\n0.814022 0.782382 0.450576 O\n0.783735 0.824556 0.075206 O\n0.387043 0.951215 0.250214 O\n0.195458 0.191916 0.927299 O\n0.621513 0.047789 0.760570 O\n0.880496 0.543505 0.768788 O\n0.279600 0.702780 0.937402 O\n0.115826 0.457355 0.238609 O\n0.305519 0.681677 0.559501 O\n",
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"formula_full": "Li1 Tl4 Ni4 O12",
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{
"id": "mp-554882",
"created_at": "2022-09-04T14:41:23.067654Z",
"structure_string": "Dy4 Cu4 Te8 Cl4 O24\n1.0\n14.985502 0.000000 0.000000\n0.000000 5.441966 0.000000\n0.000000 1.612099 9.193295\nDy Cu Te Cl O\n4 4 8 4 24\ndirect\n0.912947 0.254485 0.972632 Dy\n0.087053 0.745515 0.027368 Dy\n0.412947 0.745515 0.527368 Dy\n0.587053 0.254485 0.472632 Dy\n0.277254 0.727479 0.829454 Cu\n0.777254 0.272521 0.670546 Cu\n0.722746 0.272521 0.170546 Cu\n0.222746 0.727479 0.329454 Cu\n0.654499 0.744273 0.716591 Te\n0.413673 0.219631 0.796384 Te\n0.845501 0.744273 0.216591 Te\n0.154499 0.255727 0.783409 Te\n0.345501 0.255727 0.283409 Te\n0.086327 0.219631 0.296384 Te\n0.913673 0.780369 0.703616 Te\n0.586327 0.780369 0.203616 Te\n0.897106 0.275835 0.443513 Cl\n0.602894 0.275835 0.943513 Cl\n0.102894 0.724165 0.556487 Cl\n0.397106 0.724165 0.056487 Cl\n0.638443 0.038110 0.292137 O\n0.982588 0.630852 0.865323 O\n0.545657 0.874570 0.626479 O\n0.676402 0.498511 0.596809 O\n0.361557 0.961890 0.707863 O\n0.285950 0.984461 0.408320 O\n0.861557 0.038110 0.792137 O\n0.323027 0.468553 0.729369 O\n0.482588 0.369148 0.634677 O\n0.176402 0.501489 0.903191 O\n0.823027 0.531447 0.770631 O\n0.214050 0.984461 0.908320 O\n0.676973 0.531447 0.270631 O\n0.017412 0.369148 0.134677 O\n0.785950 0.015539 0.091680 O\n0.045657 0.125430 0.873521 O\n0.138443 0.961890 0.207863 O\n0.517412 0.630852 0.365323 O\n0.454343 0.125430 0.373521 O\n0.323598 0.501489 0.403191 O\n0.714050 0.015539 0.591680 O\n0.176973 0.468553 0.229369 O\n0.823598 0.498511 0.096809 O\n0.954343 0.874570 0.126479 O\n",
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],
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"volume": 749.7186531458872,
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"formula_full": "Dy4 Cu4 Te8 Cl4 O24",
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{
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