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{
"id": "mp-1218108",
"created_at": "2022-09-04T14:46:24.107163Z",
"structure_string": "Ta2 Mn1 Re2 Se8\n1.0\n1.732440 -3.000674 0.000000\n1.732440 3.000674 0.000000\n0.000000 0.000000 26.610746\nTa Mn Re Se\n2 1 2 8\ndirect\n0.000000 0.000000 0.376515 Ta\n0.000000 0.000000 0.874999 Ta\n0.000000 0.000000 0.247275 Mn\n0.000000 0.000000 0.122279 Re\n0.000000 0.000000 0.624979 Re\n0.666667 0.333333 0.311932 Se\n0.666667 0.333333 0.811886 Se\n0.333333 0.666667 0.187363 Se\n0.333333 0.666667 0.683599 Se\n0.333333 0.666667 0.065503 Se\n0.333333 0.666667 0.566385 Se\n0.666667 0.333333 0.439220 Se\n0.666667 0.333333 0.938065 Se\n",
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},
{
"id": "mp-1174306",
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"structure_string": "Li6 Mn2 Co2 O10\n1.0\n1.448161 2.634464 0.000000\n-1.448161 2.634464 0.000000\n0.000000 0.733016 24.640343\nLi Mn Co O\n6 2 2 10\ndirect\n0.500000 0.500000 0.000000 Li\n0.097233 0.097233 0.203035 Li\n0.690562 0.690562 0.402175 Li\n0.309438 0.309438 0.597825 Li\n0.902767 0.902767 0.796965 Li\n0.000000 0.000000 0.500000 Li\n0.201067 0.201067 0.899331 Mn\n0.798933 0.798933 0.100669 Mn\n0.398627 0.398627 0.299701 Co\n0.601373 0.601373 0.700299 Co\n0.827311 0.827311 0.946072 O\n0.427631 0.427631 0.146023 O\n0.051244 0.051244 0.342634 O\n0.649048 0.649048 0.551248 O\n0.250157 0.250157 0.746473 O\n0.172689 0.172689 0.053928 O\n0.749843 0.749843 0.253527 O\n0.350952 0.350952 0.448752 O\n0.948756 0.948756 0.657366 O\n0.572369 0.572369 0.853977 O\n",
"nsites": 20,
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"formula_full": "Li6 Mn2 Co2 O10",
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"updated_at": "2021-11-28T01:37:35.707000Z",
"spacegroup": 12
},
{
"id": "mp-768720",
"created_at": "2022-09-04T14:46:24.067963Z",
"structure_string": "Li10 Fe4 P4 C4 O28\n1.0\n8.250974 0.000000 0.000000\n-2.073411 7.997953 0.000000\n-2.753939 -3.297080 8.372017\nLi Fe P C O\n10 4 4 4 28\ndirect\n0.689454 0.947732 0.904190 Li\n0.183584 0.437670 0.896200 Li\n0.464702 0.509595 0.719230 Li\n0.745224 0.233956 0.730736 Li\n0.973870 0.988392 0.733265 Li\n0.535298 0.490405 0.280770 Li\n0.026130 0.011608 0.266735 Li\n0.254776 0.766044 0.269264 Li\n0.816416 0.562330 0.103800 Li\n0.310546 0.052268 0.095810 Li\n0.819409 0.568104 0.667971 Fe\n0.308189 0.053770 0.668603 Fe\n0.691811 0.946230 0.331397 Fe\n0.180591 0.431896 0.332029 Fe\n0.058015 0.295807 0.586288 P\n0.555709 0.805705 0.580978 P\n0.444291 0.194295 0.419022 P\n0.941985 0.704193 0.413712 P\n0.501706 0.265977 0.955861 C\n0.005856 0.763711 0.969007 C\n0.498294 0.734023 0.044139 C\n0.994144 0.236289 0.030993 C\n0.877186 0.614416 0.932988 O\n0.368133 0.118567 0.923882 O\n0.406262 0.615957 0.906235 O\n0.532703 0.282614 0.829315 O\n0.883546 0.139171 0.883377 O\n0.027494 0.815407 0.854411 O\n0.641648 0.716114 0.691997 O\n0.484279 0.928835 0.683361 O\n0.968500 0.394279 0.686165 O\n0.150084 0.204955 0.697807 O\n0.590722 0.330525 0.580241 O\n0.706157 0.932668 0.547372 O\n0.204958 0.422086 0.556356 O\n0.080662 0.846890 0.578625 O\n0.409278 0.669475 0.419759 O\n0.293843 0.067332 0.452628 O\n0.795042 0.577914 0.443644 O\n0.919338 0.153110 0.421375 O\n0.358352 0.283886 0.308003 O\n0.515721 0.071165 0.316639 O\n0.031500 0.605721 0.313835 O\n0.849916 0.795045 0.302193 O\n0.467297 0.717386 0.170685 O\n0.593738 0.384043 0.093765 O\n0.972506 0.184593 0.145589 O\n0.116454 0.860829 0.116623 O\n0.122814 0.385584 0.067012 O\n0.631867 0.881433 0.076118 O\n",
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"volume": 552.476955534429,
"volume_molar": 6.654187985769185,
"formula_full": "Li10 Fe4 P4 C4 O28",
"formula_reduced": "Li5Fe2P2(CO7)2",
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"updated_at": "2021-11-28T01:37:31.471000Z",
"spacegroup": 2
},
{
"id": "mp-1176942",
"created_at": "2022-09-04T14:46:24.075498Z",
"structure_string": "Li12 V6 P16 O58\n1.0\n9.798998 0.000000 0.000000\n-4.891843 -8.535187 0.000000\n-0.108267 0.034184 -13.985007\nLi V P O\n12 6 16 58\ndirect\n0.770212 0.092970 0.056430 Li\n0.333506 0.096141 0.563581 Li\n0.672316 0.336350 0.884425 Li\n0.324918 0.231900 0.057880 Li\n0.909136 0.678280 0.059212 Li\n0.233048 0.326261 0.442052 Li\n0.763472 0.663533 0.562614 Li\n0.323732 0.665135 0.614350 Li\n0.328267 0.667575 0.108595 Li\n0.675808 0.911269 0.440501 Li\n0.000696 0.997550 0.983963 Li\n0.997603 0.000698 0.510880 Li\n0.435306 0.433798 0.249392 V\n0.563506 0.564478 0.754124 V\n0.997446 0.435027 0.747868 V\n0.000544 0.563042 0.253251 V\n0.566750 0.002126 0.250968 V\n0.435555 0.997518 0.752211 V\n0.778709 0.092189 0.841083 P\n0.918321 0.226235 0.343982 P\n0.313957 0.086038 0.344549 P\n0.669291 0.332862 0.127163 P\n0.662183 0.332748 0.628693 P\n0.317445 0.224107 0.843479 P\n0.224478 0.316060 0.659006 P\n0.911370 0.685278 0.846184 P\n0.086021 0.310863 0.156617 P\n0.772501 0.686936 0.342902 P\n0.686493 0.776678 0.158485 P\n0.334810 0.664859 0.371554 P\n0.331391 0.665537 0.870075 P\n0.684796 0.907417 0.656362 P\n0.085763 0.778513 0.658902 P\n0.220990 0.912227 0.159249 P\n0.771830 0.987733 0.567003 O\n0.749153 0.081444 0.339174 O\n0.997392 0.213092 0.072541 O\n0.919211 0.257670 0.834037 O\n0.626778 0.105875 0.830230 O\n0.673892 0.185744 0.165384 O\n0.471799 0.087619 0.324881 O\n0.218866 0.010024 0.078216 O\n0.341565 0.082470 0.836443 O\n0.812948 0.342322 0.674772 O\n0.911649 0.378425 0.332131 O\n0.517164 0.179845 0.669607 O\n0.673574 0.337852 0.019782 O\n0.657356 0.335852 0.522651 O\n0.518350 0.329857 0.165050 O\n0.897359 0.521537 0.834406 O\n0.818388 0.482254 0.169471 O\n0.340128 0.254748 0.336751 O\n0.212326 0.213959 0.751534 O\n0.226324 0.225228 0.571521 O\n0.232810 0.222233 0.932536 O\n0.482477 0.373562 0.831899 O\n0.657413 0.478979 0.671429 O\n0.259155 0.340744 0.160048 O\n0.615234 0.531239 0.323405 O\n0.909216 0.656566 0.337379 O\n0.005162 0.209893 0.250431 O\n0.007202 0.215710 0.428445 O\n0.987844 0.787832 0.578704 O\n0.082852 0.340567 0.659616 O\n0.375412 0.478637 0.667636 O\n0.744843 0.661218 0.836616 O\n0.327913 0.510709 0.334276 O\n0.522167 0.628724 0.168620 O\n0.786135 0.782691 0.077019 O\n0.766132 0.765261 0.434061 O\n0.785176 0.799541 0.256233 O\n0.662715 0.740658 0.660685 O\n0.181459 0.528753 0.823800 O\n0.100344 0.474621 0.166656 O\n0.473575 0.655282 0.827714 O\n0.332165 0.666869 0.976232 O\n0.333555 0.664221 0.478623 O\n0.487385 0.812641 0.334127 O\n0.099345 0.628031 0.663799 O\n0.188235 0.664817 0.324366 O\n0.658466 0.919948 0.159518 O\n0.786719 0.997077 0.749389 O\n0.782358 0.010237 0.930780 O\n0.520549 0.894062 0.666416 O\n0.345166 0.818906 0.826013 O\n0.371265 0.897255 0.170602 O\n0.078558 0.744417 0.158647 O\n0.990395 0.771575 0.936469 O\n0.011722 0.792531 0.758164 O\n0.254381 0.921030 0.657897 O\n0.240088 0.015090 0.437707 O\n0.201333 0.989035 0.257725 O\n",
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"formula_full": "Li12 V6 P16 O58",
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{
"id": "mp-675230",
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"structure_string": "Na2 La2 S4\n1.0\n-2.899987 2.899987 6.134700\n2.899987 -2.899987 6.134700\n2.899987 2.899987 -6.134700\nNa La S\n2 2 4\ndirect\n0.000000 0.000000 0.000000 Na\n0.750000 0.250000 0.500000 Na\n0.250000 0.750000 0.500000 La\n0.500000 0.500000 0.000000 La\n0.484988 0.984988 0.500000 S\n0.015012 0.515012 0.500000 S\n0.734988 0.734988 0.000000 S\n0.265012 0.265012 0.000000 S\n",
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{
"id": "mp-1100919",
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"structure_string": "V4 P8 H52 C4 N12 O44\n1.0\n9.376187 -0.069098 0.727209\n1.527280 9.251220 0.727209\n-0.105409 -0.088768 13.688616\nV P H C N O\n4 8 52 4 12 44\ndirect\n0.263457 0.447401 0.995330 V\n0.447401 0.263457 0.495330 V\n0.552599 0.736543 0.504670 V\n0.736543 0.552599 0.004670 V\n0.006568 0.657986 0.874662 P\n0.338224 0.533645 0.626100 P\n0.342014 0.993432 0.625338 P\n0.533645 0.338224 0.126100 P\n0.466355 0.661776 0.873900 P\n0.657986 0.006568 0.374662 P\n0.661776 0.466355 0.373900 P\n0.993432 0.342014 0.125338 P\n0.025716 0.291760 0.770512 H\n0.064190 0.315689 0.509627 H\n0.988283 0.958917 0.115192 H\n0.041439 0.836212 0.042586 H\n0.076286 0.648860 0.714906 H\n0.146123 0.268613 0.667264 H\n0.041083 0.011717 0.384808 H\n0.118434 0.628675 0.506150 H\n0.203678 0.177331 0.399653 H\n0.177331 0.203678 0.899653 H\n0.212287 0.324181 0.339437 H\n0.268613 0.146123 0.167264 H\n0.315689 0.064190 0.009627 H\n0.291760 0.025716 0.270512 H\n0.163788 0.958561 0.457414 H\n0.212961 0.597719 0.249787 H\n0.189296 0.785465 0.881587 H\n0.214535 0.810704 0.618413 H\n0.324181 0.212287 0.839437 H\n0.279014 0.581424 0.367521 H\n0.362604 0.468651 0.784381 H\n0.371325 0.881566 0.993850 H\n0.468651 0.362604 0.284381 H\n0.402281 0.787039 0.250213 H\n0.418576 0.720986 0.132479 H\n0.351140 0.923714 0.785094 H\n0.648860 0.076286 0.214906 H\n0.581424 0.279014 0.867521 H\n0.597719 0.212961 0.749787 H\n0.531349 0.637396 0.715619 H\n0.628675 0.118434 0.006150 H\n0.637396 0.531349 0.215619 H\n0.720986 0.418576 0.632479 H\n0.675819 0.787713 0.160563 H\n0.785465 0.189296 0.381587 H\n0.810704 0.214535 0.118413 H\n0.787039 0.402281 0.750213 H\n0.836212 0.041439 0.542586 H\n0.708240 0.974284 0.729488 H\n0.684311 0.935810 0.990373 H\n0.731387 0.853877 0.832736 H\n0.787713 0.675819 0.660563 H\n0.822669 0.796322 0.100347 H\n0.796322 0.822669 0.600347 H\n0.881566 0.371325 0.493850 H\n0.958917 0.988283 0.615192 H\n0.853877 0.731387 0.332736 H\n0.923714 0.351140 0.285094 H\n0.958561 0.163788 0.957414 H\n0.011717 0.041083 0.884808 H\n0.935810 0.684311 0.490373 H\n0.974284 0.708240 0.229488 H\n0.062353 0.653896 0.362170 C\n0.346104 0.937647 0.137830 C\n0.653896 0.062353 0.862170 C\n0.937647 0.346104 0.637830 C\n0.046104 0.307068 0.696770 N\n0.038434 0.662456 0.459313 N\n0.307068 0.046104 0.196770 N\n0.194676 0.605194 0.323575 N\n0.337544 0.961566 0.040687 N\n0.394806 0.805324 0.176425 N\n0.605194 0.194676 0.823575 N\n0.662456 0.038434 0.959313 N\n0.805324 0.394806 0.676425 N\n0.692932 0.953896 0.803230 N\n0.961566 0.337544 0.540687 N\n0.953896 0.692932 0.303230 N\n0.010678 0.143428 0.893909 O\n0.015359 0.336932 0.239029 O\n0.143428 0.010678 0.393909 O\n0.145189 0.313415 0.076339 O\n0.100481 0.517704 0.906432 O\n0.078529 0.794177 0.897265 O\n0.232310 0.274185 0.403220 O\n0.248923 0.577517 0.070676 O\n0.205222 0.652307 0.638694 O\n0.313415 0.145189 0.576339 O\n0.274185 0.232310 0.903220 O\n0.336932 0.015359 0.739029 O\n0.205823 0.921471 0.602735 O\n0.320294 0.444813 0.539650 O\n0.350758 0.425160 0.719755 O\n0.425160 0.350758 0.219755 O\n0.444813 0.320294 0.039650 O\n0.347693 0.794778 0.861306 O\n0.395789 0.521870 0.884076 O\n0.517704 0.100481 0.406432 O\n0.422483 0.751077 0.429324 O\n0.521870 0.395789 0.384076 O\n0.478130 0.604211 0.615924 O\n0.577517 0.248923 0.570676 O\n0.482296 0.899519 0.593568 O\n0.604211 0.478130 0.115924 O\n0.652307 0.205222 0.138694 O\n0.555187 0.679706 0.960350 O\n0.574840 0.649242 0.780245 O\n0.649242 0.574840 0.280245 O\n0.679706 0.555187 0.460350 O\n0.794177 0.078529 0.397265 O\n0.663068 0.984641 0.260971 O\n0.725815 0.767690 0.096780 O\n0.686585 0.854811 0.423661 O\n0.794778 0.347693 0.361306 O\n0.751077 0.422483 0.929324 O\n0.767690 0.725815 0.596780 O\n0.921471 0.205823 0.102735 O\n0.899519 0.482296 0.093568 O\n0.854811 0.686585 0.923661 O\n0.856572 0.989322 0.606091 O\n0.984641 0.663068 0.760971 O\n0.989322 0.856572 0.106091 O\n",
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"formula_full": "V4 P8 H52 C4 N12 O44",
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