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{
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{
"id": "mp-1236132",
"created_at": "2022-09-04T14:48:15.943192Z",
"structure_string": "Li1 Ti1 Fe5 O8\n1.0\n-4.377439 -0.000156 -4.375534\n4.436599 -4.422025 -0.059307\n-4.381913 -4.367540 0.004320\nLi Ti Fe O\n1 1 5 8\ndirect\n0.754767 0.381339 0.371782 Li\n0.479418 0.969534 0.510894 Ti\n0.239834 0.110134 0.130692 Fe\n0.765754 0.898998 0.867544 Fe\n0.484533 0.513686 0.507499 Fe\n0.021602 0.513762 0.970413 Fe\n0.021522 0.513608 0.507596 Fe\n0.975695 0.715577 0.264228 O\n0.947427 0.225990 0.275273 O\n0.503549 0.226700 0.719407 O\n0.503247 0.225934 0.275323 O\n0.013561 0.270041 0.742838 O\n0.025748 0.770139 0.737882 O\n0.506750 0.769293 0.255813 O\n0.506593 0.770267 0.737814 O\n",
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{
"id": "mp-683773",
"created_at": "2022-09-04T14:48:09.886645Z",
"structure_string": "Na24 Co24 P24 O96\n1.0\n5.131649 -8.888277 0.000000\n5.131649 8.888277 0.000000\n0.000000 0.000000 24.094264\nNa Co P O\n24 24 24 96\ndirect\n0.968169 0.962083 0.588645 Na\n0.505167 0.064208 0.747953 Na\n0.047322 0.514220 0.253777 Na\n0.533102 0.047322 0.087110 Na\n0.514220 0.466898 0.420443 Na\n0.510438 0.547437 0.254091 Na\n0.489562 0.452563 0.754091 Na\n0.485780 0.533102 0.920443 Na\n0.064208 0.559042 0.914619 Na\n0.962083 0.993914 0.755312 Na\n0.993914 0.031831 0.921978 Na\n0.440958 0.505167 0.581286 Na\n0.559042 0.494833 0.081286 Na\n0.031831 0.037917 0.088645 Na\n0.935792 0.440958 0.414619 Na\n0.494833 0.935792 0.247953 Na\n0.466898 0.952678 0.587110 Na\n0.452563 0.963001 0.920757 Na\n0.006086 0.968169 0.421978 Na\n0.952678 0.485780 0.753777 Na\n0.547437 0.036999 0.420757 Na\n0.963001 0.510438 0.087424 Na\n0.037917 0.006086 0.255312 Na\n0.036999 0.489562 0.587424 Na\n0.148456 0.833911 0.682570 Co\n0.882827 0.699033 0.179161 Co\n0.657093 0.328641 0.650327 Co\n0.380886 0.172773 0.208763 Co\n0.328641 0.671548 0.816994 Co\n0.685455 0.851544 0.015903 Co\n0.166089 0.314545 0.349237 Co\n0.699033 0.816206 0.345828 Co\n0.619114 0.827227 0.708763 Co\n0.208113 0.380886 0.042096 Co\n0.791887 0.619114 0.542096 Co\n0.816206 0.117173 0.512494 Co\n0.183794 0.882827 0.012494 Co\n0.833911 0.685455 0.849237 Co\n0.671548 0.342907 0.983660 Co\n0.342907 0.671359 0.150327 Co\n0.314545 0.148456 0.515903 Co\n0.172773 0.791887 0.375429 Co\n0.328452 0.657093 0.483660 Co\n0.300967 0.183794 0.845828 Co\n0.827227 0.208113 0.875429 Co\n0.851544 0.166089 0.182570 Co\n0.671359 0.328452 0.316994 Co\n0.117173 0.300967 0.679161 Co\n0.348537 0.131880 0.339788 P\n0.836681 0.147287 0.312762 P\n0.310606 0.163319 0.646096 P\n0.211590 0.881699 0.144015 P\n0.881699 0.670108 0.310682 P\n0.868120 0.216657 0.006455 P\n0.147287 0.310606 0.479429 P\n0.163319 0.852713 0.812762 P\n0.359931 0.672799 0.347826 P\n0.783343 0.651463 0.673122 P\n0.689394 0.836681 0.146096 P\n0.672799 0.312868 0.514493 P\n0.216657 0.348537 0.173122 P\n0.687132 0.359931 0.181160 P\n0.651463 0.868120 0.839788 P\n0.640069 0.327201 0.847826 P\n0.131880 0.783343 0.506455 P\n0.327201 0.687132 0.014493 P\n0.788410 0.118301 0.644015 P\n0.852713 0.689394 0.979429 P\n0.329892 0.211590 0.977349 P\n0.670108 0.788410 0.477349 P\n0.312868 0.640069 0.681160 P\n0.118301 0.329892 0.810682 P\n0.216280 0.720440 0.981964 O\n0.677665 0.990270 0.883538 O\n0.138908 0.971784 0.843909 O\n0.990270 0.312605 0.050204 O\n0.733053 0.673192 0.302832 O\n0.316146 0.270432 0.919486 O\n0.483353 0.833453 0.013053 O\n0.239031 0.917993 0.755775 O\n0.331196 0.550441 0.988417 O\n0.729568 0.045714 0.586153 O\n0.550441 0.219245 0.155084 O\n0.057912 0.206431 0.168301 O\n0.710687 0.704146 0.969314 O\n0.194589 0.188170 0.013379 O\n0.279560 0.495840 0.648630 O\n0.783720 0.279560 0.481964 O\n0.915719 0.299522 0.949430 O\n0.635172 0.371085 0.240858 O\n0.716764 0.204099 0.025204 O\n0.321039 0.239031 0.589108 O\n0.993458 0.289313 0.302647 O\n0.371085 0.735913 0.407525 O\n0.851481 0.057912 0.001634 O\n0.084281 0.700478 0.449430 O\n0.266947 0.326808 0.802832 O\n0.331958 0.852421 0.171732 O\n0.628915 0.264087 0.907525 O\n0.350100 0.516647 0.346387 O\n0.811830 0.006419 0.680046 O\n0.668042 0.147579 0.671732 O\n0.006419 0.194589 0.846713 O\n0.322335 0.009730 0.383538 O\n0.028216 0.167124 0.510576 O\n0.735913 0.364828 0.574192 O\n0.147579 0.479537 0.838398 O\n0.760969 0.082007 0.255775 O\n0.520463 0.668042 0.505065 O\n0.732133 0.186011 0.347323 O\n0.479537 0.331958 0.005065 O\n0.264087 0.635172 0.074192 O\n0.813989 0.546123 0.013990 O\n0.270432 0.954286 0.086153 O\n0.704146 0.993458 0.135980 O\n0.954286 0.683854 0.252819 O\n0.516647 0.166547 0.513053 O\n0.546123 0.732133 0.180656 O\n0.616198 0.915719 0.782764 O\n0.326808 0.059860 0.969499 O\n0.832876 0.861092 0.177242 O\n0.700478 0.616198 0.616097 O\n0.793569 0.851481 0.834967 O\n0.678961 0.760969 0.089108 O\n0.512666 0.716764 0.858537 O\n0.059860 0.733053 0.136166 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O\n0.186011 0.453877 0.513990 O\n0.720440 0.504160 0.148630 O\n0.267867 0.813989 0.847323 O\n0.917993 0.678961 0.922441 O\n0.495840 0.216280 0.815297 O\n0.009730 0.687395 0.550204 O\n0.299522 0.383802 0.116097 O\n0.166547 0.649900 0.679720 O\n0.833453 0.350100 0.179720 O\n",
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"elements": [
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],
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"volume": 2197.9519016049007,
"volume_molar": 7.878795080460941,
"formula_full": "Na24 Co24 P24 O96",
"formula_reduced": "NaCoPO4",
"formula_anonymous": "ABCD4",
"energy": -1195.68886725,
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"updated_at": "2021-11-28T01:38:31.170000Z",
"spacegroup": 170
},
{
"id": "mp-1217339",
"created_at": "2022-09-04T14:48:09.887342Z",
"structure_string": "Ti4 In2 Co1 Ni1\n1.0\n7.529463 -2.271556 0.000000\n7.529463 2.271556 0.000000\n6.844159 0.000000 3.874308\nTi In Co Ni\n4 2 1 1\ndirect\n0.124865 0.124865 0.124865 Ti\n0.625030 0.625030 0.625030 Ti\n0.374970 0.374970 0.374970 Ti\n0.875135 0.875135 0.875135 Ti\n0.749857 0.749857 0.749857 In\n0.250143 0.250143 0.250143 In\n0.000000 0.000000 0.000000 Co\n0.500000 0.500000 0.500000 Ni\n",
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],
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"formula_full": "Ti4 In2 Co1 Ni1",
"formula_reduced": "Ti4In2CoNi",
"formula_anonymous": "ABC2D4",
"energy": -50.61391774,
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{
"id": "mp-1175769",
"created_at": "2022-09-04T14:48:09.913207Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n5.914632 0.000000 0.000000\n-1.649649 -6.246423 0.000000\n-1.828622 0.303454 -7.650063\nLi Mn Co O\n9 2 5 16\ndirect\n0.124642 0.623611 0.872671 Li\n0.744320 0.259436 0.740449 Li\n0.996028 0.502689 0.497012 Li\n0.624466 0.131464 0.378155 Li\n0.871803 0.380618 0.130324 Li\n0.502408 0.997039 0.002448 Li\n0.379829 0.865773 0.616402 Li\n0.256802 0.740950 0.259958 Li\n0.500760 0.503388 0.498654 Li\n0.001239 0.996903 0.000558 Mn\n0.251922 0.253822 0.746167 Mn\n0.628794 0.623037 0.869015 Co\n0.869975 0.872307 0.622541 Co\n0.125487 0.126526 0.374595 Co\n0.743908 0.746608 0.257234 Co\n0.374188 0.376999 0.134884 Co\n0.928726 0.700426 0.053033 O\n0.552067 0.323153 0.920141 O\n0.812334 0.585966 0.686217 O\n0.400894 0.185129 0.573309 O\n0.677513 0.441858 0.296037 O\n0.304869 0.070926 0.173255 O\n0.164403 0.952343 0.817848 O\n0.050772 0.826262 0.425169 O\n0.319606 0.552245 0.704368 O\n0.946293 0.179140 0.576359 O\n0.184270 0.413126 0.311568 O\n0.841532 0.050028 0.177357 O\n0.084875 0.297088 0.934895 O\n0.696690 0.926119 0.829399 O\n0.586775 0.822611 0.440323 O\n0.451816 0.672408 0.079650 O\n",
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],
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"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
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"updated_at": "2021-11-28T01:38:33.716000Z",
"spacegroup": 1
},
{
"id": "mp-850920",
"created_at": "2022-09-04T14:48:15.953381Z",
"structure_string": "Li2 Mn8 B8 O24\n1.0\n6.176430 0.000000 0.000000\n-0.840368 7.726559 0.000000\n-0.060641 -0.212489 10.360331\nLi Mn B O\n2 8 8 24\ndirect\n0.368284 0.691090 0.793383 Li\n0.631716 0.308910 0.206617 Li\n0.544949 0.814709 0.531458 Mn\n0.922391 0.674226 0.700081 Mn\n0.077609 0.325774 0.299919 Mn\n0.561665 0.814240 0.056351 Mn\n0.455051 0.185291 0.468542 Mn\n0.958871 0.697600 0.209658 Mn\n0.041129 0.302400 0.790342 Mn\n0.438335 0.185760 0.943649 Mn\n0.254627 0.484919 0.555563 B\n0.747337 0.005338 0.294758 B\n0.245605 0.503260 0.035770 B\n0.718123 0.987201 0.787267 B\n0.252663 0.994662 0.705242 B\n0.745373 0.515081 0.444437 B\n0.281877 0.012799 0.212733 B\n0.754395 0.496740 0.964230 B\n0.340911 0.985096 0.580661 O\n0.159541 0.884205 0.273694 O\n0.656095 0.825685 0.727639 O\n0.188493 0.504294 0.682983 O\n0.364428 0.989764 0.088911 O\n0.340012 0.622031 0.485620 O\n0.162116 0.855314 0.766667 O\n0.211717 0.322534 0.492917 O\n0.714004 0.841087 0.230968 O\n0.156301 0.523339 0.157853 O\n0.788283 0.677466 0.507083 O\n0.357834 0.637182 0.972590 O\n0.659988 0.377969 0.514380 O\n0.209077 0.339075 0.974580 O\n0.811507 0.495706 0.317017 O\n0.343905 0.174315 0.272361 O\n0.790923 0.660925 0.025420 O\n0.840459 0.115795 0.726306 O\n0.642166 0.362818 0.027410 O\n0.659089 0.014904 0.419339 O\n0.843699 0.476661 0.842147 O\n0.285996 0.158913 0.769032 O\n0.837884 0.144686 0.233333 O\n0.635572 0.010236 0.911089 O\n",
"nsites": 42,
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"elements": [
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],
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"density": 3.1028298650530104,
"density_atomic": 0.08494777549855208,
"volume": 494.4214224975895,
"volume_molar": 7.089227145333131,
"formula_full": "Li2 Mn8 B8 O24",
"formula_reduced": "LiMn4(BO3)4",
"formula_anonymous": "AB4C4D12",
"energy": -349.31795262,
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},
{
"id": "mp-1210995",
"created_at": "2022-09-04T14:48:09.926573Z",
"structure_string": "Li8 Zn4 H8 Cl16\n1.0\n6.263960 0.000000 0.000000\n0.000000 10.250370 0.000000\n0.000000 0.000000 11.442196\nLi Zn H Cl\n8 4 8 16\ndirect\n0.234111 0.232053 0.290781 Li\n0.265889 0.767947 0.790781 Li\n0.765889 0.732053 0.209219 Li\n0.734111 0.267947 0.709219 Li\n0.215415 0.126277 0.777884 Li\n0.284585 0.873723 0.277884 Li\n0.784585 0.626277 0.722116 Li\n0.715415 0.373723 0.222116 Li\n0.240680 0.532634 0.052619 Zn\n0.259319 0.467366 0.552619 Zn\n0.759320 0.032634 0.447381 Zn\n0.740680 0.967366 0.947381 Zn\n0.521303 0.202213 0.152079 H\n0.978697 0.797787 0.652079 H\n0.478697 0.702213 0.347921 H\n0.021303 0.297787 0.847921 H\n0.133137 0.031849 0.162069 H\n0.366863 0.968151 0.662069 H\n0.866863 0.531849 0.337931 H\n0.633137 0.468151 0.837931 H\n0.094116 0.336007 0.101173 Cl\n0.405884 0.663993 0.601173 Cl\n0.905884 0.836007 0.398827 Cl\n0.594116 0.163993 0.898827 Cl\n0.125699 0.709863 0.159210 Cl\n0.374301 0.290137 0.659210 Cl\n0.874301 0.209863 0.340790 Cl\n0.625699 0.790137 0.840790 Cl\n0.394956 0.038791 0.410904 Cl\n0.105044 0.961209 0.910904 Cl\n0.605044 0.538791 0.089096 Cl\n0.894956 0.461209 0.589096 Cl\n0.378192 0.427526 0.364394 Cl\n0.121808 0.572474 0.864394 Cl\n0.621808 0.927526 0.135606 Cl\n0.878192 0.072474 0.635606 Cl\n",
"nsites": 36,
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"elements": [
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],
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"density": 2.0171932646119557,
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"volume": 734.6794642551207,
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"formula_full": "Li8 Zn4 H8 Cl16",
"formula_reduced": "Li2Zn(HCl2)2",
"formula_anonymous": "AB2C2D4",
"energy": -109.36376285,
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},
{
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