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{
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{
"id": "mp-768661",
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"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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"structure_string": "Na4 Mn4 P4 C4 O28\n1.0\n8.177714 0.000000 0.000000\n-1.419264 8.079821 0.000000\n-2.938001 -3.894695 9.015813\nNa Mn P C O\n4 4 4 4 28\ndirect\n0.257417 0.261211 0.767074 Na\n0.507242 0.010238 0.767346 Na\n0.732794 0.754622 0.238973 Na\n0.223993 0.248213 0.236900 Na\n0.812069 0.062585 0.657219 Mn\n0.311937 0.562324 0.657127 Mn\n0.696833 0.434954 0.347261 Mn\n0.191537 0.927831 0.336910 Mn\n0.051754 0.800861 0.569645 P\n0.543989 0.292837 0.563819 P\n0.455378 0.699874 0.432494 P\n0.955179 0.200285 0.432710 P\n0.964923 0.229644 0.922968 C\n0.469820 0.722860 0.923137 C\n0.532358 0.280628 0.083166 C\n0.026840 0.773397 0.070916 C\n0.940744 0.696570 0.937888 O\n0.442582 0.202156 0.947949 O\n0.327696 0.580809 0.860134 O\n0.822116 0.088292 0.860512 O\n0.005557 0.271108 0.818785 O\n0.512583 0.763400 0.819432 O\n0.171760 0.728314 0.669190 O\n0.981448 0.926631 0.675355 O\n0.650840 0.210015 0.663285 O\n0.463189 0.405608 0.669251 O\n0.599042 0.851128 0.573456 O\n0.665242 0.414388 0.519934 O\n0.173612 0.922603 0.523271 O\n0.103405 0.346965 0.573437 O\n0.901084 0.654598 0.430377 O\n0.338642 0.572864 0.477237 O\n0.836099 0.075404 0.477459 O\n0.395229 0.148235 0.422483 O\n0.338704 0.770740 0.329768 O\n0.538890 0.586798 0.330491 O\n0.843021 0.278769 0.333932 O\n0.030906 0.081720 0.326742 O\n0.491755 0.236274 0.185342 O\n0.986806 0.729417 0.175097 O\n0.677424 0.417073 0.143136 O\n0.172922 0.913103 0.135031 O\n0.050947 0.310025 0.056456 O\n0.551593 0.806726 0.056908 O\n",
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"elements": [
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"volume": 595.7150233026804,
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"formula_full": "Na4 Mn4 P4 C4 O28",
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"updated_at": "2021-11-28T01:37:21.453000Z",
"spacegroup": 1
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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",
"nsites": 44,
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"elements": [
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],
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"density": 4.759833593059207,
"density_atomic": 0.08042569223492162,
"volume": 547.0888565245668,
"volume_molar": 7.487832050496332,
"formula_full": "Ca4 Zr4 Nb4 Fe4 O28",
"formula_reduced": "CaZrNbFeO7",
"formula_anonymous": "ABCDE7",
"energy": -389.78320513,
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"updated_at": "2021-11-28T01:36:14.397000Z",
"spacegroup": 2
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{
"id": "mp-1176704",
"created_at": "2022-09-04T14:45:16.376863Z",
"structure_string": "Li4 Fe4 P4 C4 O28\n1.0\n8.233086 0.000000 0.000000\n-1.842889 8.027776 0.000000\n-2.780122 -3.428728 8.344689\nLi Fe P C O\n4 4 4 4 28\ndirect\n0.309779 0.552478 0.105420 Li\n0.542621 0.008084 0.283057 Li\n0.180073 0.938009 0.889473 Li\n0.686704 0.435183 0.892069 Li\n0.188078 0.946472 0.335447 Fe\n0.696783 0.447858 0.332194 Fe\n0.807773 0.057709 0.668737 Fe\n0.304082 0.554853 0.664500 Fe\n0.449009 0.699092 0.421567 P\n0.946604 0.201006 0.421887 P\n0.555288 0.303031 0.577593 P\n0.054119 0.803264 0.579340 P\n0.502197 0.244577 0.041812 C\n0.001779 0.752373 0.042274 C\n0.000252 0.249906 0.959498 C\n0.493924 0.749348 0.960580 C\n0.141869 0.887237 0.074028 O\n0.632487 0.387873 0.072907 O\n0.104579 0.354956 0.099388 O\n0.486290 0.217384 0.168418 O\n0.585542 0.860162 0.102300 O\n0.977755 0.731151 0.167436 O\n0.029112 0.089359 0.321159 O\n0.835628 0.278461 0.313490 O\n0.345442 0.780882 0.307867 O\n0.517338 0.579693 0.308380 O\n0.416379 0.143351 0.421389 O\n0.810145 0.077390 0.465793 O\n0.321275 0.581847 0.472581 O\n0.903944 0.657676 0.424816 O\n0.092791 0.347383 0.579315 O\n0.674245 0.426553 0.524461 O\n0.180550 0.922522 0.527512 O\n0.600578 0.846688 0.573899 O\n0.472111 0.410462 0.682002 O\n0.671819 0.235009 0.693266 O\n0.166354 0.729285 0.691900 O\n0.982472 0.921383 0.688696 O\n0.027896 0.276828 0.837378 O\n0.389964 0.136615 0.905175 O\n0.526591 0.772215 0.840286 O\n0.892421 0.642227 0.905290 O\n0.359897 0.605667 0.923174 O\n0.860786 0.109842 0.916435 O\n",
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{
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"structure_string": "Li2 Bi2 C2 S2 O14\n1.0\n6.972124 0.000000 0.000000\n0.000000 5.445032 0.000000\n0.000000 0.136908 9.208601\nLi Bi C S O\n2 2 2 2 14\ndirect\n0.500330 0.268664 0.825198 Li\n0.000330 0.731336 0.174802 Li\n0.753189 0.777048 0.646995 Bi\n0.253189 0.222952 0.353005 Bi\n0.734620 0.720500 0.935344 C\n0.234620 0.279500 0.064656 C\n0.259716 0.724938 0.592958 S\n0.759716 0.275062 0.407042 S\n0.274455 0.307095 0.934413 O\n0.737106 0.939950 0.866578 O\n0.694075 0.534644 0.846684 O\n0.088148 0.795516 0.679266 O\n0.422604 0.878646 0.647604 O\n0.729492 0.215098 0.566450 O\n0.304115 0.461171 0.607437 O\n0.804115 0.538829 0.392563 O\n0.229492 0.784902 0.433550 O\n0.922604 0.121354 0.352396 O\n0.588148 0.204484 0.320734 O\n0.194075 0.465356 0.153316 O\n0.237106 0.060050 0.133422 O\n0.774455 0.692905 0.065587 O\n",
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"formula_full": "Li2 Bi2 C2 S2 O14",
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{
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"structure_string": "K2 Zr2 P2 C2 O14\n1.0\n6.714119 0.000000 0.000000\n0.000000 5.862521 0.000000\n0.000000 0.134563 10.049702\nK Zr P C O\n2 2 2 2 14\ndirect\n0.548749 0.746604 0.782235 K\n0.048749 0.253396 0.217765 K\n0.223996 0.222196 0.652317 Zr\n0.723996 0.777804 0.347683 Zr\n0.730224 0.271364 0.550201 P\n0.230224 0.728636 0.449799 P\n0.269399 0.277749 0.905706 C\n0.769399 0.722251 0.094294 C\n0.792989 0.695083 0.974494 O\n0.258734 0.074352 0.845102 O\n0.251214 0.448284 0.814960 O\n0.915001 0.231526 0.639623 O\n0.543289 0.229192 0.635708 O\n0.238045 0.896037 0.567735 O\n0.730512 0.519715 0.495305 O\n0.230512 0.480285 0.504695 O\n0.738045 0.103963 0.432265 O\n0.043289 0.770808 0.364292 O\n0.415001 0.768474 0.360377 O\n0.751214 0.551716 0.185040 O\n0.758734 0.925648 0.154898 O\n0.292989 0.304917 0.025506 O\n",
"nsites": 22,
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{
"id": "mp-25466",
"created_at": "2022-09-04T14:47:10.044950Z",
"structure_string": "Li2 Cu2 P2 C2 O14\n1.0\n6.412109 0.000000 0.000000\n0.000000 5.001830 0.000000\n0.000000 0.511542 8.443180\nLi Cu P C O\n2 2 2 2 14\ndirect\n0.013295 0.219462 0.248262 Li\n0.513295 0.780538 0.751738 Li\n0.745874 0.792295 0.338926 Cu\n0.245874 0.207705 0.661074 Cu\n0.253010 0.718948 0.424781 P\n0.753010 0.281052 0.575219 P\n0.746873 0.725076 0.060499 C\n0.246873 0.274924 0.939501 C\n0.566664 0.175753 0.677150 O\n0.751752 0.958297 0.122632 O\n0.263929 0.468536 0.828536 O\n0.763929 0.531464 0.171464 O\n0.436528 0.788708 0.312688 O\n0.769864 0.154981 0.413208 O\n0.936528 0.211292 0.687312 O\n0.269864 0.845019 0.586792 O\n0.066664 0.824247 0.322850 O\n0.231946 0.408772 0.460628 O\n0.723466 0.692153 0.917749 O\n0.223466 0.307847 0.082251 O\n0.731946 0.591228 0.539372 O\n0.251752 0.041703 0.877368 O\n",
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{
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{
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{
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{
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}