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{
"id": "mp-768391",
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"structure_string": "Li24 Ti7 Cr5 O36\n1.0\n5.072645 0.000000 0.000000\n-0.827182 9.764842 0.000000\n-2.486346 -1.894871 13.042530\nLi Ti Cr O\n24 7 5 36\ndirect\n0.167065 0.000738 0.833292 Li\n0.046851 0.000194 0.612361 Li\n0.000934 0.750189 0.251268 Li\n0.332459 0.750205 0.915666 Li\n0.047233 0.499954 0.112698 Li\n0.384187 0.498922 0.780271 Li\n0.160991 0.500358 0.334302 Li\n0.502292 0.498445 0.999346 Li\n0.286699 0.500413 0.553741 Li\n0.332763 0.250174 0.415843 Li\n0.493553 0.999595 0.500690 Li\n0.285107 0.000545 0.053472 Li\n0.619966 0.001124 0.721663 Li\n0.385208 0.001297 0.280660 Li\n0.711622 0.999247 0.944779 Li\n0.667549 0.749639 0.584006 Li\n0.720328 0.500164 0.447033 Li\n0.832865 0.500480 0.666724 Li\n0.616385 0.499446 0.219736 Li\n0.948506 0.500072 0.886287 Li\n0.667490 0.250023 0.083143 Li\n0.836806 0.000573 0.165972 Li\n0.001404 0.249680 0.750357 Li\n0.952501 0.998994 0.387184 Li\n0.112008 0.252766 0.975418 Ti\n0.221114 0.746776 0.694069 Ti\n0.437666 0.246797 0.639318 Ti\n0.444369 0.749788 0.138816 Ti\n0.556584 0.751065 0.361392 Ti\n0.885276 0.250869 0.525169 Ti\n0.892399 0.751685 0.026664 Ti\n0.112773 0.749995 0.474049 Cr\n0.225817 0.250545 0.198106 Cr\n0.560126 0.249453 0.860898 Cr\n0.774179 0.750404 0.806093 Cr\n0.775072 0.249651 0.301547 Cr\n0.004124 0.863663 0.928535 O\n0.065383 0.635565 0.786044 O\n0.999220 0.361585 0.425840 O\n0.143689 0.363923 0.642980 O\n0.267594 0.363464 0.881230 O\n0.332617 0.862313 0.593768 O\n0.076239 0.135965 0.282386 O\n0.190783 0.136064 0.522521 O\n0.406179 0.136011 0.951183 O\n0.143466 0.863720 0.143031 O\n0.264840 0.865746 0.381225 O\n0.484582 0.862271 0.810699 O\n0.326928 0.135571 0.736791 O\n0.189795 0.636314 0.022305 O\n0.395197 0.635631 0.453028 O\n0.522628 0.636784 0.689309 O\n0.332237 0.635971 0.238167 O\n0.663406 0.638159 0.901968 O\n0.334316 0.362909 0.098063 O\n0.669448 0.361552 0.765818 O\n0.468296 0.362218 0.307578 O\n0.597719 0.366362 0.548513 O\n0.813432 0.364653 0.978737 O\n0.668570 0.863933 0.262453 O\n0.532413 0.138275 0.192344 O\n0.736125 0.133904 0.617474 O\n0.847693 0.137882 0.856395 O\n0.596536 0.866312 0.047887 O\n0.816392 0.861337 0.477867 O\n0.928221 0.864458 0.715455 O\n0.664961 0.137895 0.401966 O\n0.735796 0.634106 0.117493 O\n0.857978 0.637348 0.357489 O\n0.997575 0.636064 0.571540 O\n0.923967 0.364406 0.216818 O\n0.003512 0.137406 0.073062 O\n",
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"formula_full": "Li24 Ti7 Cr5 O36",
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{
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"structure_string": "Ca1 Eu1 In1 Fe1 O6\n1.0\n-0.000000 -3.996835 -3.996835\n3.996835 0.000000 -3.996835\n3.996835 -3.996835 -0.000000\nCa Eu In Fe O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Ca\n0.750000 0.750000 0.750000 Eu\n0.500000 0.500000 0.500000 In\n0.000000 0.000000 -0.000000 Fe\n0.761593 0.238407 0.238407 O\n0.238407 0.761593 0.761593 O\n0.761593 0.238407 0.761593 O\n0.238407 0.761593 0.238407 O\n0.761593 0.761593 0.238407 O\n0.238407 0.238407 0.761593 O\n",
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"density_atomic": 0.07831074307961657,
"volume": 127.69640034999095,
"volume_molar": 7.690056974529588,
"formula_full": "Ca1 Eu1 In1 Fe1 O6",
"formula_reduced": "CaEuInFeO6",
"formula_anonymous": "ABCDE6",
"energy": -75.29691729,
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},
{
"id": "mp-1521686",
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"structure_string": "Sm1 Eu1 Cr1 Sn1 O6\n1.0\n-0.000000 -4.005591 -4.005591\n4.005591 -0.000000 -4.005591\n4.005591 -4.005591 -0.000000\nSm Eu Cr Sn O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Sm\n0.250000 0.250000 0.250000 Eu\n-0.000000 -0.000000 -0.000000 Cr\n0.500000 0.500000 0.500000 Sn\n0.753462 0.246538 0.246538 O\n0.246538 0.753462 0.753462 O\n0.753462 0.246538 0.753462 O\n0.246538 0.753462 0.246538 O\n0.753462 0.753462 0.246538 O\n0.246538 0.246538 0.753462 O\n",
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{
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"created_at": "2022-09-04T14:42:39.589925Z",
"structure_string": "Li2 Mn4 P4 O20\n1.0\n10.302914 0.000000 0.000000\n0.000000 4.948364 0.000000\n0.000000 2.142330 6.666689\nLi Mn P O\n2 4 4 20\ndirect\n0.400733 0.622063 0.415562 Li\n0.900733 0.377937 0.584438 Li\n0.931543 0.618603 0.935459 Mn\n0.431543 0.381397 0.064541 Mn\n0.571877 0.122469 0.431678 Mn\n0.071877 0.877531 0.568322 Mn\n0.347130 0.026514 0.780004 P\n0.150801 0.526036 0.277159 P\n0.847130 0.973486 0.219996 P\n0.650801 0.473964 0.722841 P\n0.783864 0.575432 0.771762 O\n0.954595 0.979723 0.744215 O\n0.575892 0.312244 0.914581 O\n0.426158 0.773355 0.910378 O\n0.316602 0.238747 0.896141 O\n0.075892 0.687756 0.085419 O\n0.816602 0.761253 0.103859 O\n0.283864 0.424568 0.228238 O\n0.926158 0.226645 0.089622 O\n0.541580 0.481026 0.249732 O\n0.454595 0.020277 0.255785 O\n0.067521 0.281509 0.410882 O\n0.721642 0.079871 0.285946 O\n0.186851 0.735430 0.396938 O\n0.927406 0.806427 0.409930 O\n0.686851 0.264570 0.603062 O\n0.567521 0.718491 0.589118 O\n0.427406 0.193573 0.590070 O\n0.041580 0.518974 0.750268 O\n0.221642 0.920129 0.714054 O\n",
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"formula_full": "Li2 Mn4 P4 O20",
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{
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"structure_string": "Rb4 Fe2 O2 F10\n1.0\n4.726147 4.071450 0.000000\n-4.726147 4.071450 0.000000\n0.000000 0.000000 8.620117\nRb Fe O F\n4 2 2 10\ndirect\n0.720181 0.279819 0.000000 Rb\n0.720181 0.279819 0.500000 Rb\n0.279819 0.720181 0.000000 Rb\n0.279819 0.720181 0.500000 Rb\n0.222425 0.222425 0.750000 Fe\n0.777575 0.777575 0.250000 Fe\n0.996785 0.996785 0.750000 O\n0.003215 0.003215 0.250000 O\n0.452338 0.452338 0.750000 F\n0.547662 0.547662 0.250000 F\n0.568837 0.976380 0.250000 F\n0.023620 0.431163 0.750000 F\n0.431163 0.023620 0.750000 F\n0.976380 0.568837 0.250000 F\n0.210607 0.210607 0.971619 F\n0.789393 0.789393 0.028381 F\n0.210607 0.210607 0.528381 F\n0.789393 0.789393 0.471619 F\n",
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{
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"created_at": "2022-09-04T14:42:05.042721Z",
"structure_string": "Co6 P8 O32\n1.0\n7.519269 0.000000 0.000000\n0.000000 8.647016 0.000000\n0.000000 3.453450 8.499442\nCo P O\n6 8 32\ndirect\n0.985934 0.996366 0.245173 Co\n0.505776 0.501448 0.258265 Co\n0.869396 0.894287 0.763996 Co\n0.005776 0.498552 0.741735 Co\n0.369396 0.105713 0.236004 Co\n0.485934 0.003634 0.754827 Co\n0.299734 0.855803 0.085595 P\n0.816291 0.635809 0.410295 P\n0.200390 0.857031 0.581406 P\n0.173214 0.370003 0.079642 P\n0.316291 0.364191 0.589705 P\n0.673214 0.629997 0.920358 P\n0.700390 0.142969 0.418594 P\n0.799734 0.144197 0.914405 P\n0.867464 0.321787 0.884243 O\n0.145542 0.678480 0.606273 O\n0.607744 0.147324 0.849707 O\n0.151708 0.173202 0.116767 O\n0.385639 0.860513 0.653188 O\n0.685602 0.536461 0.099363 O\n0.322978 0.469774 0.408408 O\n0.885639 0.139487 0.346812 O\n0.963757 0.545790 0.355250 O\n0.530201 0.547986 0.860602 O\n0.066019 0.952561 0.642481 O\n0.630893 0.643683 0.336348 O\n0.861382 0.653581 0.831081 O\n0.201352 0.958164 0.397315 O\n0.930197 0.052133 0.844182 O\n0.130893 0.356317 0.663652 O\n0.364176 0.183819 0.606771 O\n0.361382 0.346419 0.168919 O\n0.107744 0.852676 0.150293 O\n0.651708 0.826798 0.883233 O\n0.185602 0.463539 0.900637 O\n0.566019 0.047439 0.357519 O\n0.645542 0.321520 0.393727 O\n0.822978 0.530226 0.591592 O\n0.864176 0.816181 0.393229 O\n0.293518 0.948917 0.902513 O\n0.793518 0.051083 0.097487 O\n0.430197 0.947867 0.155818 O\n0.701352 0.041836 0.602685 O\n0.367464 0.678213 0.115757 O\n0.463757 0.454210 0.644750 O\n0.030201 0.452014 0.139398 O\n",
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{
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"created_at": "2022-09-04T14:41:47.083066Z",
"structure_string": "K2 Mg1 Mn2 P6 H2 O20\n1.0\n7.178562 0.063061 0.041687\n2.480115 6.821246 0.124834\n2.620865 2.180767 9.343727\nK Mg Mn P H O\n2 1 2 6 2 20\ndirect\n0.410642 0.588902 0.338548 K\n0.589358 0.411098 0.661452 K\n0.500000 0.500000 0.000000 Mg\n0.000000 0.500000 0.000000 Mn\n0.500000 0.000000 0.500000 Mn\n0.279240 0.139904 0.191334 P\n0.150320 0.300419 0.701864 P\n0.173352 0.857060 0.786999 P\n0.826648 0.142940 0.213001 P\n0.849680 0.699581 0.298136 P\n0.720760 0.860096 0.808666 P\n0.000000 0.500000 0.500000 H\n0.500000 0.000000 0.000000 H\n0.042638 0.180815 0.177891 O\n0.966831 0.403975 0.624380 O\n0.304475 0.345362 0.093948 O\n0.116394 0.082542 0.802547 O\n0.293328 0.099117 0.345572 O\n0.154123 0.401954 0.812866 O\n0.347207 0.263323 0.593352 O\n0.269377 0.710170 0.913518 O\n0.403725 0.962278 0.120561 O\n0.709903 0.168252 0.359286 O\n0.290097 0.831748 0.640714 O\n0.596275 0.037722 0.879439 O\n0.730623 0.289830 0.086482 O\n0.652793 0.736677 0.406648 O\n0.845877 0.598046 0.187134 O\n0.706672 0.900883 0.654428 O\n0.883606 0.917458 0.197453 O\n0.695525 0.654638 0.906052 O\n0.033169 0.596025 0.375620 O\n0.957362 0.819185 0.822109 O\n",
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{
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"structure_string": "Li6 V4 C8 O24\n1.0\n-4.847628 -1.534670 -5.729453\n1.663381 4.797076 -5.732964\n6.241653 -6.383772 -0.205723\nLi V C O\n6 4 8 24\ndirect\n0.193696 0.560077 0.873407 Li\n0.682473 0.054517 0.379024 Li\n0.116435 0.941838 0.443659 Li\n0.617177 0.431432 0.934005 Li\n0.317229 0.138142 0.817064 Li\n0.813687 0.630388 0.310998 Li\n0.705885 0.045521 0.872298 V\n0.203289 0.545600 0.377458 V\n0.307312 0.936761 0.119994 V\n0.813194 0.440897 0.628279 V\n0.478959 0.297758 0.608384 C\n0.987413 0.784840 0.109869 C\n0.456846 0.262409 0.143554 C\n0.961075 0.771211 0.638681 C\n0.036068 0.229855 0.348459 C\n0.524361 0.736998 0.850563 C\n0.021669 0.223155 0.906328 C\n0.511591 0.717272 0.393415 C\n0.351496 0.742612 0.430218 O\n0.865903 0.253462 0.946055 O\n0.493243 0.891830 0.807696 O\n0.010426 0.390170 0.312122 O\n0.155884 0.082262 0.295348 O\n0.645370 0.588727 0.804517 O\n0.169050 0.095769 0.954874 O\n0.659068 0.600825 0.444937 O\n0.482845 0.229636 0.727886 O\n0.989094 0.699856 0.218733 O\n0.530061 0.266726 0.031435 O\n0.033951 0.759938 0.516531 O\n0.325352 0.411117 0.555648 O\n0.839358 0.892080 0.052847 O\n0.350446 0.410771 0.207002 O\n0.853091 0.925814 0.686705 O\n0.943692 0.212091 0.442248 O\n0.429931 0.720777 0.948287 O\n0.045647 0.313606 0.812302 O\n0.525184 0.814170 0.298272 O\n0.999528 0.625303 0.698239 O\n0.492054 0.102722 0.187546 O\n0.147323 0.753600 0.066260 O\n0.624651 0.256461 0.548855 O\n",
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{
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{
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"formula_full": "Li2 Mn2 V2 P4 H4 O20",
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{
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"structure_string": "Sr8 Mg1 Mn6 O20\n1.0\n5.592580 -0.012284 0.173133\n-2.805074 6.219210 -0.022627\n0.430378 0.093272 14.103511\nSr Mg Mn O\n8 1 6 20\ndirect\n0.210254 0.483253 0.032861 Sr\n0.749271 0.509173 0.852667 Sr\n0.796826 0.490342 0.445568 Sr\n0.284806 0.520723 0.625487 Sr\n0.994217 0.944381 0.640459 Sr\n0.092286 0.085480 0.390362 Sr\n0.517763 0.075422 0.129351 Sr\n0.466811 0.941742 0.849786 Sr\n0.098991 0.547248 0.236878 Mg\n0.645938 0.252751 0.656474 Mn\n0.433296 0.761454 0.358639 Mn\n0.838106 0.757791 0.151072 Mn\n0.116889 0.237660 0.841996 Mn\n0.538746 0.000366 0.509895 Mn\n0.986100 0.985853 0.992419 Mn\n0.370768 0.237049 0.748232 O\n0.039868 0.810914 0.260829 O\n0.507803 0.736808 0.218112 O\n0.876313 0.223178 0.752379 O\n0.213516 0.791716 0.473952 O\n0.396033 0.214605 0.535995 O\n0.331385 0.207814 0.951025 O\n0.132003 0.809326 0.047566 O\n0.874671 0.221109 0.546818 O\n0.677356 0.791028 0.479986 O\n0.660502 0.756933 0.030238 O\n0.850504 0.190586 0.948544 O\n0.805252 0.555029 0.657066 O\n0.195699 0.463829 0.354368 O\n0.981434 0.081223 0.122152 O\n0.972284 0.909101 0.856115 O\n0.474180 0.925503 0.645907 O\n0.804193 0.463138 0.154804 O\n0.257582 0.543575 0.852628 O\n0.605973 0.075748 0.373328 O\n",
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{
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"structure_string": "Sr1 Eu1 Hf1 Mn1 O6\n1.0\n0.000000 -4.032816 -4.032816\n4.032816 -0.000000 -4.032816\n4.032816 -4.032816 0.000000\nSr Eu Hf Mn O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Sr\n0.750000 0.750000 0.750000 Eu\n-0.000000 -0.000000 -0.000000 Hf\n0.500000 0.500000 0.500000 Mn\n0.743458 0.256542 0.256542 O\n0.256542 0.743458 0.743458 O\n0.743458 0.256542 0.743458 O\n0.256542 0.743458 0.256542 O\n0.743458 0.743458 0.256542 O\n0.256542 0.256542 0.743458 O\n",
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"formula_full": "Sr1 Eu1 Hf1 Mn1 O6",
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}