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{
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{
"id": "mp-1227538",
"created_at": "2022-09-04T14:43:20.810657Z",
"structure_string": "Ca4 Zr4 Nb4 Fe4 O28\n1.0\n7.387839 0.000000 0.000000\n3.585193 6.489485 0.000000\n1.809019 0.997854 11.411171\nCa Zr Nb Fe O\n4 4 4 4 28\ndirect\n0.252515 0.502708 0.997955 Ca\n0.497732 0.746589 0.497349 Ca\n0.747485 0.497292 0.002045 Ca\n0.502268 0.253411 0.502651 Ca\n0.989810 0.236122 0.528725 Zr\n0.762925 0.008922 0.973325 Zr\n0.010190 0.763878 0.471275 Zr\n0.237075 0.991078 0.026675 Zr\n0.111824 0.385077 0.754588 Nb\n0.619701 0.891692 0.743779 Nb\n0.888176 0.614923 0.245412 Nb\n0.380299 0.108308 0.256221 Nb\n0.864256 0.134017 0.251107 Fe\n0.135744 0.865983 0.748893 Fe\n0.430237 0.532628 0.246356 Fe\n0.569763 0.467372 0.753644 Fe\n0.528509 0.891202 0.914707 O\n0.108031 0.476549 0.585267 O\n0.471491 0.108798 0.085293 O\n0.891969 0.523451 0.414733 O\n0.249300 0.549638 0.781140 O\n0.441549 0.768973 0.714467 O\n0.750700 0.450362 0.218860 O\n0.558451 0.231027 0.285533 O\n0.061206 0.165891 0.707591 O\n0.839775 0.931705 0.792793 O\n0.938794 0.834109 0.292409 O\n0.160225 0.068295 0.207207 O\n0.331888 0.605545 0.401081 O\n0.391106 0.672055 0.094959 O\n0.668112 0.394455 0.598919 O\n0.608894 0.327945 0.905041 O\n0.881351 0.122196 0.078466 O\n0.875983 0.118639 0.423488 O\n0.118649 0.877804 0.921534 O\n0.124017 0.881361 0.576512 O\n0.124814 0.289401 0.929250 O\n0.715548 0.872102 0.569842 O\n0.875186 0.710599 0.070750 O\n0.284452 0.127898 0.430158 O\n0.187745 0.440586 0.214262 O\n0.576024 0.829792 0.289721 O\n0.812255 0.559414 0.785738 O\n0.423976 0.170208 0.710279 O\n",
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],
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"formula_full": "Ca4 Zr4 Nb4 Fe4 O28",
"formula_reduced": "CaZrNbFeO7",
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"energy": -389.78320513,
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},
{
"id": "mp-761016",
"created_at": "2022-09-04T14:44:04.821288Z",
"structure_string": "Na2 Mn2 P2 C2 O14\n1.0\n5.158492 0.000000 0.000000\n-0.172110 6.191394 0.000000\n-0.262831 -0.292752 9.427246\nNa Mn P C O\n2 2 2 2 14\ndirect\n0.252842 0.051838 0.769975 Na\n0.747158 0.948162 0.230025 Na\n0.784291 0.752280 0.649586 Mn\n0.215709 0.247720 0.350414 Mn\n0.721338 0.243499 0.562111 P\n0.278662 0.756501 0.437889 P\n0.708097 0.750544 0.900522 C\n0.291903 0.249456 0.099478 C\n0.335386 0.241725 0.972137 O\n0.939500 0.766677 0.844110 O\n0.525972 0.727582 0.797645 O\n0.833120 0.448351 0.640561 O\n0.753386 0.065282 0.674907 O\n0.128806 0.811015 0.572548 O\n0.427285 0.255916 0.524953 O\n0.572715 0.744084 0.475047 O\n0.871194 0.188985 0.427452 O\n0.246614 0.934718 0.325093 O\n0.166880 0.551649 0.359439 O\n0.474028 0.272418 0.202355 O\n0.060500 0.233323 0.155890 O\n0.664614 0.758275 0.027863 O\n",
"nsites": 22,
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"elements": [
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],
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"density": 2.569020667653197,
"density_atomic": 0.0730679019862518,
"volume": 301.08980006213187,
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"formula_full": "Na2 Mn2 P2 C2 O14",
"formula_reduced": "NaMnPCO7",
"formula_anonymous": "ABCDE7",
"energy": -167.53012272,
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"updated_at": "2021-11-28T01:36:23.569000Z",
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},
{
"id": "mp-772595",
"created_at": "2022-09-04T14:39:19.065438Z",
"structure_string": "Na2 Si2 Sb2 C2 O14\n1.0\n6.526539 0.000000 0.000000\n0.000000 5.351662 0.000000\n0.000000 0.434975 9.306164\nNa Si Sb C O\n2 2 2 2 14\ndirect\n0.525944 0.759886 0.777818 Na\n0.025944 0.240114 0.222182 Na\n0.743838 0.274989 0.565304 Si\n0.243838 0.725011 0.434696 Si\n0.237891 0.211841 0.657658 Sb\n0.737891 0.788159 0.342342 Sb\n0.255612 0.275659 0.923534 C\n0.755612 0.724341 0.076466 C\n0.751543 0.691997 0.947680 O\n0.252865 0.051845 0.862889 O\n0.260435 0.463196 0.819351 O\n0.938949 0.210494 0.669987 O\n0.544638 0.199927 0.664138 O\n0.256223 0.873804 0.584449 O\n0.734214 0.578737 0.521932 O\n0.234214 0.421263 0.478068 O\n0.756223 0.126196 0.415551 O\n0.044638 0.800073 0.335862 O\n0.438949 0.789506 0.330013 O\n0.760435 0.536804 0.180649 O\n0.752865 0.948155 0.137111 O\n0.251543 0.308003 0.052320 O\n",
"nsites": 22,
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"elements": [
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],
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"density": 3.032925823569169,
"density_atomic": 0.06768311919937897,
"volume": 325.0441211964986,
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"formula_full": "Na2 Si2 Sb2 C2 O14",
"formula_reduced": "NaSiSbCO7",
"formula_anonymous": "ABCDE7",
"energy": -159.00039465999998,
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"spacegroup": 4
},
{
"id": "mp-767535",
"created_at": "2022-09-04T14:44:21.951073Z",
"structure_string": "Na2 Hf2 P2 C2 O14\n1.0\n6.655543 0.000000 0.000000\n0.000000 5.555237 0.000000\n0.000000 0.380584 9.300247\nNa Hf P C O\n2 2 2 2 14\ndirect\n0.506383 0.759194 0.796399 Na\n0.006383 0.240806 0.203601 Na\n0.233312 0.209097 0.657432 Hf\n0.733312 0.790903 0.342568 Hf\n0.740037 0.275578 0.561235 P\n0.240037 0.724422 0.438765 P\n0.265737 0.276660 0.926307 C\n0.765737 0.723340 0.073693 C\n0.753207 0.687151 0.944321 O\n0.263364 0.059481 0.867932 O\n0.275975 0.452085 0.822151 O\n0.926296 0.220698 0.655741 O\n0.550080 0.199709 0.644871 O\n0.256048 0.867913 0.578626 O\n0.731710 0.548548 0.517671 O\n0.231710 0.451452 0.482329 O\n0.756048 0.132087 0.421374 O\n0.050080 0.800291 0.355129 O\n0.426296 0.779302 0.344259 O\n0.775975 0.547915 0.177849 O\n0.763364 0.940519 0.132068 O\n0.253207 0.312849 0.055679 O\n",
"nsites": 22,
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],
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"formula_full": "Na2 Hf2 P2 C2 O14",
"formula_reduced": "NaHfPCO7",
"formula_anonymous": "ABCDE7",
"energy": -182.44824723,
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"updated_at": "2021-11-28T01:36:42.289000Z",
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},
{
"id": "mp-769584",
"created_at": "2022-09-04T14:39:45.510856Z",
"structure_string": "Na2 Mn2 P2 C2 O14\n1.0\n6.258094 0.000000 0.000000\n0.000000 5.253293 0.000000\n0.000000 0.392391 9.036438\nNa Mn P C O\n2 2 2 2 14\ndirect\n0.524248 0.760869 0.764168 Na\n0.024248 0.239131 0.235832 Na\n0.238700 0.215588 0.656945 Mn\n0.738700 0.784412 0.343055 Mn\n0.744854 0.278555 0.566767 P\n0.244854 0.721445 0.433233 P\n0.255416 0.274346 0.921167 C\n0.755416 0.725654 0.078833 C\n0.760836 0.691297 0.944984 O\n0.250219 0.051156 0.860109 O\n0.252787 0.460069 0.816851 O\n0.935973 0.215378 0.670555 O\n0.550869 0.204763 0.666813 O\n0.252453 0.871325 0.575549 O\n0.735793 0.569208 0.525170 O\n0.235793 0.430792 0.474830 O\n0.752453 0.128675 0.424451 O\n0.050869 0.795237 0.333187 O\n0.435973 0.784622 0.329445 O\n0.752787 0.539931 0.183149 O\n0.750219 0.948844 0.139891 O\n0.260836 0.308703 0.055016 O\n",
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],
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"density": 2.603710305278642,
"density_atomic": 0.07405454217714993,
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"formula_full": "Na2 Mn2 P2 C2 O14",
"formula_reduced": "NaMnPCO7",
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"energy": -167.34149815,
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{
"id": "mp-773138",
"created_at": "2022-09-04T14:48:24.875262Z",
"structure_string": "Na2 Cr2 As2 C2 O14\n1.0\n6.472455 0.000000 0.000000\n0.000000 5.372645 0.000000\n0.000000 0.440771 9.255123\nNa Cr As C O\n2 2 2 2 14\ndirect\n0.515273 0.769430 0.782729 Na\n0.015273 0.230570 0.217271 Na\n0.237540 0.207671 0.666424 Cr\n0.737540 0.792329 0.333576 Cr\n0.745312 0.283017 0.565443 As\n0.245312 0.716983 0.434557 As\n0.255668 0.273594 0.920484 C\n0.755668 0.726406 0.079516 C\n0.749239 0.678424 0.951616 O\n0.249726 0.051428 0.865425 O\n0.266089 0.450721 0.810675 O\n0.949771 0.207397 0.680121 O\n0.543865 0.191856 0.674984 O\n0.259170 0.877204 0.589935 O\n0.730495 0.597088 0.523404 O\n0.230495 0.402912 0.476596 O\n0.759170 0.122796 0.410065 O\n0.043865 0.808144 0.325016 O\n0.449771 0.792603 0.319879 O\n0.766089 0.549279 0.189325 O\n0.749726 0.948572 0.134575 O\n0.249239 0.321576 0.048384 O\n",
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{
"id": "mp-768661",
"created_at": "2022-09-04T14:47:16.425248Z",
"structure_string": "Na2 Fe2 C2 S2 O14\n1.0\n6.592414 0.000000 0.000000\n0.000000 5.303850 0.000000\n0.000000 0.302241 9.121181\nNa Fe C S O\n2 2 2 2 14\ndirect\n0.511047 0.765977 0.784237 Na\n0.011047 0.234023 0.215763 Na\n0.230843 0.220849 0.659281 Fe\n0.730843 0.779151 0.340719 Fe\n0.260552 0.275190 0.922131 C\n0.760552 0.724810 0.077869 C\n0.744197 0.274307 0.567584 S\n0.244197 0.725693 0.432416 S\n0.754535 0.691855 0.944564 O\n0.258322 0.052343 0.858963 O\n0.264968 0.462035 0.819201 O\n0.924181 0.217768 0.660257 O\n0.562790 0.193916 0.652519 O\n0.258090 0.861878 0.572623 O\n0.732624 0.552610 0.531760 O\n0.232624 0.447390 0.468240 O\n0.758090 0.138122 0.427377 O\n0.062790 0.806084 0.347481 O\n0.424181 0.782232 0.339743 O\n0.764968 0.537965 0.180799 O\n0.758322 0.947657 0.141037 O\n0.254535 0.308145 0.055436 O\n",
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},
{
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"created_at": "2022-09-04T14:47:15.838305Z",
"structure_string": "K2 Pr2 P2 C2 O14\n1.0\n7.234146 0.000000 0.000000\n0.000000 5.772134 0.000000\n0.000000 0.110991 10.494787\nK Pr P C O\n2 2 2 2 14\ndirect\n0.447800 0.241456 0.767463 K\n0.947800 0.758544 0.232537 K\n0.780966 0.780658 0.630415 Pr\n0.280966 0.219342 0.369585 Pr\n0.271924 0.715427 0.571038 P\n0.771924 0.284573 0.428962 P\n0.726720 0.725883 0.914195 C\n0.226720 0.274117 0.085805 C\n0.228418 0.305495 0.965572 O\n0.725764 0.932131 0.866649 O\n0.727945 0.552889 0.837414 O\n0.099398 0.772625 0.651139 O\n0.449277 0.791789 0.641520 O\n0.757426 0.161020 0.562374 O\n0.282211 0.449315 0.546785 O\n0.782211 0.550685 0.453215 O\n0.257426 0.838980 0.437626 O\n0.949277 0.208211 0.358480 O\n0.599398 0.227375 0.348861 O\n0.227945 0.447111 0.162586 O\n0.225764 0.067869 0.133351 O\n0.728418 0.694505 0.034428 O\n",
"nsites": 22,
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},
{
"id": "mp-25406",
"created_at": "2022-09-04T14:47:21.699762Z",
"structure_string": "Li2 Fe2 P2 C2 O14\n1.0\n6.438912 0.000000 0.000000\n0.000000 5.212629 0.000000\n0.000000 0.628567 8.629733\nLi Fe P C O\n2 2 2 2 14\ndirect\n0.981034 0.702804 0.215755 Li\n0.481034 0.297196 0.784245 Li\n0.746945 0.286748 0.351516 Fe\n0.246945 0.713252 0.648484 Fe\n0.254199 0.233840 0.423632 P\n0.754199 0.766160 0.576368 P\n0.752087 0.221434 0.065485 C\n0.252087 0.778566 0.934515 C\n0.446710 0.294524 0.323090 O\n0.761334 0.448423 0.118229 O\n0.277159 0.966859 0.828539 O\n0.777159 0.033141 0.171461 O\n0.561981 0.673432 0.670647 O\n0.768241 0.636639 0.420257 O\n0.946710 0.705476 0.676910 O\n0.261334 0.551577 0.881771 O\n0.061981 0.326568 0.329353 O\n0.239529 0.937305 0.464180 O\n0.713981 0.188113 0.926166 O\n0.213981 0.811887 0.073834 O\n0.739529 0.062695 0.535820 O\n0.268241 0.363361 0.579743 O\n",
"nsites": 22,
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{
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"formula_full": "Na4 Mn4 P4 C4 O28",
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},
{
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"structure_string": "Li2 Ti2 P2 C2 O14\n1.0\n6.336385 0.000000 0.000000\n0.000000 5.686126 0.000000\n0.000000 0.467426 8.579496\nLi Ti P C O\n2 2 2 2 14\ndirect\n0.895682 0.247754 0.165189 Li\n0.395682 0.752246 0.834811 Li\n0.774335 0.786296 0.338042 Ti\n0.274335 0.213704 0.661958 Ti\n0.276039 0.735633 0.456278 P\n0.776039 0.264367 0.543722 P\n0.736302 0.737815 0.055322 C\n0.236302 0.262185 0.944678 C\n0.579476 0.203071 0.642808 O\n0.766091 0.942304 0.120460 O\n0.268049 0.436875 0.835996 O\n0.768049 0.563125 0.164004 O\n0.471168 0.796126 0.355217 O\n0.782272 0.123170 0.394208 O\n0.971168 0.203874 0.644783 O\n0.282272 0.876830 0.605792 O\n0.079476 0.796929 0.357192 O\n0.275358 0.470000 0.507583 O\n0.678429 0.711387 0.920752 O\n0.178429 0.288613 0.079248 O\n0.775358 0.530000 0.492417 O\n0.266091 0.057696 0.879540 O\n",
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}