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{
"id": "mp-766887",
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"structure_string": "Li13 Co15 O28\n1.0\n7.769220 0.000000 0.000000\n-2.072288 7.991638 0.000000\n-2.298159 -2.808242 8.115743\nLi Co O\n13 15 28\ndirect\n0.071553 0.711017 0.784796 Li\n0.355321 0.571573 0.927338 Li\n0.145701 0.429534 0.572259 Li\n0.283539 0.853637 0.142645 Li\n0.782296 0.853559 0.639780 Li\n0.429992 0.287534 0.713544 Li\n0.570008 0.712466 0.286456 Li\n0.716461 0.146363 0.857355 Li\n0.854299 0.570466 0.427741 Li\n0.217704 0.146441 0.360220 Li\n0.500000 0.000000 0.500000 Li\n0.644679 0.428427 0.072662 Li\n0.928447 0.288983 0.215204 Li\n0.140958 0.928458 0.566106 Co\n0.428409 0.786049 0.712799 Co\n0.066091 0.215642 0.786526 Co\n0.712278 0.639590 0.853136 Co\n0.211922 0.643240 0.359674 Co\n0.646799 0.931827 0.076724 Co\n0.000000 0.500000 0.000000 Co\n0.353201 0.068173 0.923276 Co\n0.500000 0.500000 0.500000 Co\n0.788078 0.356760 0.640326 Co\n0.933909 0.784358 0.213474 Co\n0.287722 0.360410 0.146864 Co\n0.571591 0.213951 0.287201 Co\n0.000000 0.000000 0.000000 Co\n0.859042 0.071542 0.433894 Co\n0.070218 0.969942 0.801056 O\n0.367719 0.833415 0.925163 O\n0.143116 0.694644 0.560234 O\n0.068379 0.458274 0.789071 O\n0.203809 0.885567 0.348788 O\n0.004929 0.236960 0.997711 O\n0.727940 0.890003 0.870842 O\n0.439610 0.543730 0.702925 O\n0.595982 0.976397 0.294855 O\n0.346507 0.307449 0.925239 O\n0.490696 0.733898 0.504633 O\n0.875747 0.842531 0.431279 O\n0.721063 0.405841 0.850422 O\n0.765417 0.595051 0.635831 O\n0.234583 0.404949 0.364169 O\n0.278937 0.594159 0.149578 O\n0.124253 0.157469 0.568721 O\n0.653493 0.692551 0.074761 O\n0.404018 0.023603 0.705145 O\n0.509304 0.266102 0.495367 O\n0.560390 0.456270 0.297075 O\n0.856884 0.305356 0.439766 O\n0.796191 0.114433 0.651212 O\n0.272060 0.109997 0.129158 O\n0.931621 0.541726 0.210929 O\n0.995071 0.763040 0.002289 O\n0.632281 0.166585 0.074837 O\n0.929782 0.030058 0.198944 O\n",
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"elements": [
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"Co",
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],
"chemical_system": "Co-Li-O",
"density": 4.686758508269909,
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"volume": 503.8966935176317,
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"formula_full": "Li13 Co15 O28",
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{
"id": "mp-679999",
"created_at": "2022-09-04T14:43:18.265619Z",
"structure_string": "Re12 Se28 Cl28\n1.0\n10.491716 0.000000 0.000000\n0.000000 12.256003 0.000000\n0.000000 0.000000 14.645552\nRe Se Cl\n12 28 28\ndirect\n0.117649 0.723111 0.558883 Re\n0.750000 0.266550 0.606452 Re\n0.750000 0.733450 0.106452 Re\n0.882351 0.276889 0.441117 Re\n0.882351 0.723111 0.941117 Re\n0.117649 0.276889 0.058883 Re\n0.382351 0.723111 0.558883 Re\n0.617649 0.723111 0.941117 Re\n0.250000 0.733450 0.393548 Re\n0.617649 0.276889 0.441117 Re\n0.250000 0.266550 0.893548 Re\n0.382351 0.276889 0.058883 Re\n0.906081 0.122963 0.554565 Se\n0.002946 0.290008 0.900717 Se\n0.750000 0.572380 0.003575 Se\n0.750000 0.864865 0.858759 Se\n0.250000 0.688798 0.705874 Se\n0.502946 0.290008 0.599283 Se\n0.002946 0.709992 0.400717 Se\n0.750000 0.688798 0.794126 Se\n0.406081 0.877037 0.445435 Se\n0.093919 0.877037 0.445435 Se\n0.093919 0.122963 0.945435 Se\n0.906081 0.877037 0.054565 Se\n0.750000 0.427620 0.503575 Se\n0.593919 0.122963 0.554565 Se\n0.250000 0.572380 0.496425 Se\n0.750000 0.135135 0.358759 Se\n0.250000 0.427620 0.996425 Se\n0.406081 0.122963 0.945435 Se\n0.250000 0.311202 0.205874 Se\n0.997054 0.709992 0.099283 Se\n0.497054 0.709992 0.400717 Se\n0.250000 0.864865 0.641241 Se\n0.497054 0.290008 0.900717 Se\n0.250000 0.135135 0.141241 Se\n0.593919 0.877037 0.054565 Se\n0.502946 0.709992 0.099283 Se\n0.997054 0.290008 0.599283 Se\n0.750000 0.311202 0.294126 Se\n0.750000 0.845694 0.244736 Cl\n0.056997 0.818095 0.867955 Cl\n0.988936 0.429481 0.111323 Cl\n0.443003 0.818095 0.867955 Cl\n0.943003 0.181905 0.132045 Cl\n0.250000 0.037942 0.528012 Cl\n0.011064 0.429481 0.388677 Cl\n0.556997 0.181905 0.132045 Cl\n0.750000 0.595154 0.223944 Cl\n0.556997 0.818095 0.632045 Cl\n0.488936 0.429481 0.388677 Cl\n0.750000 0.404846 0.723944 Cl\n0.488936 0.570519 0.888677 Cl\n0.250000 0.595154 0.276056 Cl\n0.056997 0.181905 0.367955 Cl\n0.988936 0.570519 0.611323 Cl\n0.250000 0.154306 0.755264 Cl\n0.250000 0.404846 0.776056 Cl\n0.011064 0.570519 0.888677 Cl\n0.511064 0.570519 0.611323 Cl\n0.443003 0.181905 0.367955 Cl\n0.750000 0.037942 0.971988 Cl\n0.750000 0.962058 0.471988 Cl\n0.943003 0.818095 0.632045 Cl\n0.250000 0.962058 0.028012 Cl\n0.511064 0.429481 0.111323 Cl\n0.750000 0.154306 0.744736 Cl\n0.250000 0.845694 0.255264 Cl\n",
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"elements": [
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],
"chemical_system": "Cl-Re-Se",
"density": 4.795026417520807,
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"volume": 1883.220312832992,
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"formula_full": "Re12 Se28 Cl28",
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"spacegroup": 57
},
{
"id": "mp-695780",
"created_at": "2022-09-04T14:47:24.694195Z",
"structure_string": "Li8 Mn4 P8 O28\n1.0\n0.029475 -6.539323 5.580818\n5.065030 6.522110 2.946816\n-5.145672 6.526991 2.655527\nLi Mn P O\n8 4 8 28\ndirect\n0.569387 0.809763 0.572525 Li\n0.569398 0.309802 0.072519 Li\n0.430601 0.690198 0.927487 Li\n0.430601 0.190232 0.427462 Li\n0.994771 0.066043 0.772445 Li\n0.994779 0.566054 0.272411 Li\n0.005226 0.433951 0.727586 Li\n0.005226 0.933955 0.227559 Li\n0.283270 0.403015 0.634873 Mn\n0.716718 0.596968 0.365124 Mn\n0.283301 0.902947 0.134898 Mn\n0.716718 0.097058 0.865049 Mn\n0.820076 0.241765 0.461353 P\n0.820067 0.741780 0.961342 P\n0.179930 0.258226 0.038662 P\n0.179930 0.758223 0.538659 P\n0.300038 0.513595 0.234620 P\n0.300006 0.013579 0.734608 P\n0.699998 0.986420 0.265387 P\n0.699956 0.486409 0.765383 P\n0.786903 0.990986 0.139062 O\n0.786896 0.490965 0.639077 O\n0.213105 0.509032 0.360933 O\n0.213101 0.009038 0.860923 O\n0.847021 0.108970 0.385915 O\n0.846986 0.608959 0.885901 O\n0.153008 0.391050 0.114102 O\n0.152978 0.891008 0.614108 O\n0.663901 0.814897 0.384236 O\n0.663896 0.314875 0.884238 O\n0.336090 0.685131 0.115763 O\n0.336100 0.185094 0.615747 O\n0.782196 0.890133 0.812667 O\n0.782220 0.390127 0.312684 O\n0.217786 0.609859 0.687322 O\n0.217795 0.109872 0.187335 O\n0.675192 0.656223 0.045618 O\n0.675182 0.156223 0.545599 O\n0.324825 0.843783 0.454416 O\n0.324811 0.343778 0.954396 O\n0.999911 0.786931 0.090545 O\n0.999902 0.286912 0.590587 O\n0.000104 0.713077 0.409422 O\n0.000091 0.213081 0.909451 O\n0.542308 0.060315 0.183151 O\n0.542270 0.560272 0.683147 O\n0.457727 0.439737 0.316846 O\n0.457697 0.939688 0.816861 O\n",
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"elements": [
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],
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"density": 2.88532979993505,
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"formula_full": "Li8 Mn4 P8 O28",
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{
"id": "mp-766102",
"created_at": "2022-09-04T14:40:56.019214Z",
"structure_string": "Ta8 Mn4 O24\n1.0\n5.819023 0.000000 0.000000\n0.000000 7.145871 0.000000\n0.000000 2.696252 10.519061\nTa Mn O\n8 4 24\ndirect\n0.337005 0.836243 0.577988 Ta\n0.662995 0.163757 0.422012 Ta\n0.149194 0.000000 0.250000 Ta\n0.320334 0.500000 0.250000 Ta\n0.662995 0.836243 0.077988 Ta\n0.337005 0.163757 0.922012 Ta\n0.850806 0.000000 0.750000 Ta\n0.679666 0.500000 0.750000 Ta\n0.176814 0.344557 0.581907 Mn\n0.823186 0.655443 0.418093 Mn\n0.823186 0.344557 0.081907 Mn\n0.176814 0.655443 0.918093 Mn\n0.866732 0.138342 0.565653 O\n0.394190 0.119377 0.548485 O\n0.397647 0.561578 0.621543 O\n0.605810 0.880623 0.451515 O\n0.878953 0.512148 0.614369 O\n0.133268 0.861658 0.434347 O\n0.121047 0.487852 0.385631 O\n0.885862 0.834641 0.214680 O\n0.133268 0.138342 0.065653 O\n0.602353 0.438422 0.378457 O\n0.370544 0.800987 0.218642 O\n0.605810 0.119377 0.048485 O\n0.370544 0.199013 0.281358 O\n0.602353 0.561578 0.121543 O\n0.394190 0.880623 0.951515 O\n0.885862 0.165359 0.285320 O\n0.121047 0.512148 0.114369 O\n0.866732 0.861658 0.934347 O\n0.878953 0.487852 0.885631 O\n0.114138 0.834641 0.714680 O\n0.397647 0.438422 0.878457 O\n0.629456 0.800987 0.718642 O\n0.629456 0.199013 0.781358 O\n0.114138 0.165359 0.785320 O\n",
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"spacegroup": 13
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{
"id": "mp-766817",
"created_at": "2022-09-04T14:45:11.674698Z",
"structure_string": "Li12 Co4 P4 C4 O28\n1.0\n4.977591 0.000000 0.000000\n-0.727339 8.409323 0.000000\n-0.011641 -0.070970 12.921350\nLi Co P C O\n12 4 4 4 28\ndirect\n0.235091 0.097908 0.124817 Li\n0.231593 0.101480 0.629464 Li\n0.752327 0.278916 0.514991 Li\n0.748182 0.273068 0.247701 Li\n0.764634 0.280557 0.740086 Li\n0.221247 0.347822 0.868800 Li\n0.245221 0.718983 0.981618 Li\n0.247340 0.720962 0.264013 Li\n0.250028 0.724652 0.493253 Li\n0.249319 0.719995 0.762925 Li\n0.766309 0.902134 0.378280 Li\n0.765600 0.900825 0.870980 Li\n0.753803 0.261232 0.996588 Co\n0.208869 0.332356 0.376328 Co\n0.793451 0.666373 0.124496 Co\n0.791620 0.666793 0.625617 Co\n0.273100 0.412723 0.123741 P\n0.277365 0.411521 0.625840 P\n0.719838 0.586901 0.374144 P\n0.715236 0.586227 0.876790 P\n0.298405 0.037150 0.373046 C\n0.295309 0.040275 0.881452 C\n0.702816 0.961653 0.624714 C\n0.704775 0.962576 0.122780 C\n0.046821 0.070749 0.881885 O\n0.051237 0.072810 0.373818 O\n0.644404 0.111999 0.117579 O\n0.638038 0.106772 0.625071 O\n0.488995 0.153983 0.370580 O\n0.487429 0.156575 0.885336 O\n0.173268 0.308160 0.530421 O\n0.156771 0.309922 0.031401 O\n0.179395 0.310257 0.219337 O\n0.176085 0.309523 0.718385 O\n0.825633 0.420354 0.374098 O\n0.822031 0.419177 0.876352 O\n0.592827 0.433406 0.623627 O\n0.589454 0.427890 0.116793 O\n0.406082 0.567108 0.373533 O\n0.405213 0.571698 0.877002 O\n0.177140 0.581273 0.126774 O\n0.171998 0.579205 0.624302 O\n0.825467 0.691932 0.467522 O\n0.823909 0.689926 0.280011 O\n0.827553 0.687658 0.782982 O\n0.827541 0.690870 0.970402 O\n0.512346 0.850571 0.125649 O\n0.514188 0.843076 0.624765 O\n0.360626 0.891287 0.374723 O\n0.362190 0.894439 0.874577 O\n0.951247 0.929232 0.126008 O\n0.950639 0.927068 0.624604 O\n",
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{
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"structure_string": "Ni10 P8 O32\n1.0\n-0.021708 0.019990 5.066967\n12.467281 7.489842 2.096688\n-3.086873 7.652829 -0.078909\nNi P O\n10 8 32\ndirect\n0.500081 0.499993 0.500097 Ni\n0.000066 0.999969 0.999895 Ni\n0.445124 0.202563 0.473975 Ni\n0.947403 0.703092 0.974919 Ni\n0.052878 0.296887 0.025133 Ni\n0.554418 0.797402 0.526014 Ni\n0.982270 0.118426 0.646877 Ni\n0.483902 0.618792 0.146776 Ni\n0.516193 0.381333 0.853186 Ni\n0.017556 0.881571 0.353047 Ni\n0.031391 0.349844 0.625226 P\n0.531841 0.850793 0.124599 P\n0.468143 0.149205 0.875390 P\n0.968692 0.650167 0.374818 P\n0.039666 0.105833 0.319984 P\n0.542379 0.605791 0.820122 P\n0.457647 0.394208 0.179920 P\n0.960211 0.894145 0.679999 P\n0.444979 0.484919 0.252813 O\n0.943609 0.984999 0.753499 O\n0.056286 0.014979 0.246467 O\n0.555024 0.515098 0.747189 O\n0.892118 0.334726 0.794546 O\n0.394634 0.836358 0.294633 O\n0.605313 0.163648 0.705341 O\n0.108023 0.665277 0.205514 O\n0.709050 0.376256 0.071774 O\n0.212623 0.876358 0.573412 O\n0.787264 0.123632 0.426581 O\n0.291042 0.623757 0.928277 O\n0.240395 0.407982 0.035606 O\n0.743920 0.908387 0.535421 O\n0.256014 0.091563 0.464619 O\n0.759734 0.592091 0.964314 O\n0.068875 0.187252 0.189855 O\n0.569063 0.687353 0.689615 O\n0.430950 0.312657 0.310377 O\n0.931022 0.812693 0.810186 O\n0.202873 0.108696 0.858014 O\n0.704303 0.609399 0.355938 O\n0.295745 0.390606 0.644075 O\n0.797124 0.891310 0.141926 O\n0.099943 0.251628 0.572892 O\n0.600344 0.752468 0.072591 O\n0.399701 0.247520 0.927437 O\n0.899996 0.748379 0.427132 O\n0.841080 0.412993 0.499546 O\n0.338920 0.912673 0.998705 O\n0.661226 0.087337 0.001197 O\n0.158945 0.586992 0.500533 O\n",
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{
"id": "mp-770717",
"created_at": "2022-09-04T14:40:52.730690Z",
"structure_string": "Na8 V4 P4 C4 O28\n1.0\n0.000009 6.556733 -0.000039\n-8.932035 -0.000043 5.269433\n9.210020 -0.000017 5.291574\nNa V P C O\n8 4 4 4 28\ndirect\n0.493269 0.006335 0.233848 Na\n0.493119 0.505783 0.734231 Na\n0.006735 0.006334 0.233856 Na\n0.006870 0.505789 0.734233 Na\n0.506510 0.992839 0.765721 Na\n0.506987 0.493720 0.265395 Na\n0.993508 0.992830 0.765717 Na\n0.993017 0.493714 0.265390 Na\n0.750000 0.719459 0.070717 V\n0.249999 0.280372 0.928902 V\n0.750003 0.219849 0.570888 V\n0.249987 0.780249 0.428793 V\n0.249998 0.145620 0.570395 P\n0.249996 0.645419 0.068976 P\n0.749995 0.854483 0.430160 P\n0.750005 0.354563 0.930538 P\n0.750001 0.323560 0.403781 C\n0.750002 0.821893 0.902868 C\n0.249999 0.676900 0.596339 C\n0.250002 0.178036 0.096870 C\n0.250005 0.128968 0.183600 O\n0.249998 0.629367 0.684222 O\n0.750004 0.871162 0.816321 O\n0.750004 0.370070 0.315147 O\n0.750003 0.407663 0.544912 O\n0.750011 0.905145 0.044929 O\n0.249985 0.593185 0.454757 O\n0.249996 0.094772 0.954894 O\n0.749996 0.178455 0.361877 O\n0.749990 0.677701 0.860131 O\n0.250015 0.821391 0.638279 O\n0.250006 0.322305 0.139562 O\n0.750002 0.864720 0.288377 O\n0.750000 0.363137 0.788005 O\n0.249999 0.134049 0.711325 O\n0.250000 0.637138 0.211770 O\n0.249995 0.987768 0.434710 O\n0.250003 0.485934 0.935597 O\n0.749995 0.012581 0.564967 O\n0.750005 0.514074 0.064230 O\n0.058626 0.233766 0.570137 O\n0.058744 0.730792 0.064429 O\n0.441376 0.233767 0.570137 O\n0.441248 0.730792 0.064430 O\n0.558707 0.767517 0.432573 O\n0.558731 0.269257 0.935243 O\n0.941284 0.767521 0.432581 O\n0.941271 0.269253 0.935240 O\n",
"nsites": 48,
"nelements": 5,
"elements": [
"Na",
"V",
"P",
"C",
"O"
],
"chemical_system": "C-Na-O-P-V",
"density": 2.663815471750003,
"density_atomic": 0.0764197963222523,
"volume": 628.1094992400957,
"volume_molar": 7.880341285660354,
"formula_full": "Na8 V4 P4 C4 O28",
"formula_reduced": "Na2VPCO7",
"formula_anonymous": "ABCD2E7",
"energy": -360.92280762,
"energy_per_atom": -7.51922515875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -334.88680762,
"band_gap": 1.7865,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0000253,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:02.500000Z",
"spacegroup": 11
}
]
}