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{
"id": "mp-1227659",
"created_at": "2022-09-04T14:42:23.159076Z",
"structure_string": "Ca8 La4 Mn12 O36\n1.0\n5.435801 0.000000 0.000000\n0.000000 7.730363 0.000000\n0.000000 0.000000 16.365139\nCa La Mn O\n8 4 12 36\ndirect\n0.510829 0.750000 0.513507 Ca\n0.505037 0.750000 0.177892 Ca\n0.994963 0.750000 0.677892 Ca\n0.989171 0.750000 0.013507 Ca\n0.494963 0.250000 0.822108 Ca\n0.489171 0.250000 0.486493 Ca\n0.010829 0.250000 0.986493 Ca\n0.005037 0.250000 0.322108 Ca\n0.504257 0.750000 0.840719 La\n0.995743 0.750000 0.340719 La\n0.495743 0.250000 0.159281 La\n0.004257 0.250000 0.659281 La\n0.000765 0.001188 0.835195 Mn\n0.000000 0.000000 0.500000 Mn\n0.999235 0.998812 0.164805 Mn\n0.500000 0.500000 0.000000 Mn\n0.500765 0.501188 0.664805 Mn\n0.499235 0.498812 0.335195 Mn\n0.000765 0.498812 0.835195 Mn\n0.000000 0.500000 0.500000 Mn\n0.999235 0.501188 0.164805 Mn\n0.500000 0.000000 0.000000 Mn\n0.500765 0.998812 0.664805 Mn\n0.499235 0.001188 0.335195 Mn\n0.417988 0.750000 0.993635 O\n0.427131 0.750000 0.663562 O\n0.437754 0.750000 0.328276 O\n0.062246 0.750000 0.828276 O\n0.082012 0.750000 0.493635 O\n0.072869 0.750000 0.163562 O\n0.562246 0.250000 0.671724 O\n0.572869 0.250000 0.336438 O\n0.582012 0.250000 0.006365 O\n0.927131 0.250000 0.836438 O\n0.917988 0.250000 0.506365 O\n0.937754 0.250000 0.171724 O\n0.784712 0.956219 0.928575 O\n0.791750 0.960506 0.595926 O\n0.777048 0.967389 0.259882 O\n0.722952 0.532611 0.759882 O\n0.715288 0.543781 0.428575 O\n0.708250 0.539494 0.095926 O\n0.222952 0.467389 0.740118 O\n0.208250 0.460506 0.404074 O\n0.215288 0.456219 0.071425 O\n0.291750 0.039494 0.904074 O\n0.284712 0.043781 0.571425 O\n0.277048 0.032611 0.240118 O\n0.222952 0.032611 0.740118 O\n0.208250 0.039494 0.404074 O\n0.215288 0.043781 0.071425 O\n0.291750 0.460506 0.904074 O\n0.284712 0.456219 0.571425 O\n0.277048 0.467389 0.240118 O\n0.784712 0.543781 0.928575 O\n0.791750 0.539494 0.595926 O\n0.777048 0.532611 0.259882 O\n0.722952 0.967389 0.759882 O\n0.715288 0.956219 0.428575 O\n0.708250 0.960506 0.095926 O\n",
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"volume": 687.6748406394861,
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"formula_full": "Ca8 La4 Mn12 O36",
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"spacegroup": 62
},
{
"id": "mp-1224872",
"created_at": "2022-09-04T14:42:26.099831Z",
"structure_string": "Ga2 Cu2 Se2 S2\n1.0\n5.470999 0.000000 0.000000\n0.000000 5.478182 0.000000\n2.735500 2.739091 5.433889\nGa Cu Se S\n2 2 2 2\ndirect\n0.244631 0.744631 0.510739 Ga\n0.505369 0.505369 0.989261 Ga\n0.738800 0.238800 0.522399 Cu\n0.011200 0.011200 0.977601 Cu\n0.117015 0.125000 0.250000 Se\n0.632985 0.625000 0.250000 Se\n0.375000 0.874416 0.750000 S\n0.875000 0.375584 0.750000 S\n",
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"elements": [
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"density_atomic": 0.04912201035455205,
"volume": 162.85978408167193,
"volume_molar": 12.259556798537947,
"formula_full": "Ga2 Cu2 Se2 S2",
"formula_reduced": "GaCuSeS",
"formula_anonymous": "ABCD",
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"spacegroup": 24
},
{
"id": "mp-752615",
"created_at": "2022-09-04T14:42:23.161897Z",
"structure_string": "Li4 Cu3 O6\n1.0\n1.763707 5.047730 0.000000\n-1.763707 5.047730 0.000000\n0.000000 2.319558 8.048525\nLi Cu O\n4 3 6\ndirect\n0.778960 0.778960 0.255422 Li\n0.223609 0.223609 0.078639 Li\n0.779725 0.779725 0.559465 Li\n0.218627 0.218627 0.773990 Li\n0.499036 0.499036 0.665786 Cu\n0.497086 0.497086 0.337244 Cu\n0.504389 0.504389 0.996301 Cu\n0.369241 0.369241 0.211604 O\n0.625101 0.625101 0.458603 O\n0.372038 0.372038 0.871885 O\n0.632645 0.632645 0.133064 O\n0.366512 0.366512 0.548079 O\n0.634925 0.634925 0.776583 O\n",
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"volume": 143.30747642090242,
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"formula_full": "Li4 Cu3 O6",
"formula_reduced": "Li4(CuO2)3",
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},
{
"id": "mp-1350717",
"created_at": "2022-09-04T14:42:23.166355Z",
"structure_string": "Zn3 Cu10 Te6 O36\n1.0\n8.475694 -0.009217 0.684799\n4.038199 7.398168 0.765660\n0.304583 0.292503 10.464867\nZn Cu Te O\n3 10 6 36\ndirect\n0.854375 0.556894 0.315580 Zn\n0.433434 0.526103 0.778767 Zn\n0.141288 0.818972 0.279175 Zn\n0.793404 0.526979 0.985699 Cu\n0.132952 0.188106 0.495436 Cu\n0.336052 0.355227 0.292494 Cu\n0.968451 0.724110 0.795783 Cu\n0.649333 0.676484 0.704482 Cu\n0.967986 0.035716 0.000211 Cu\n0.641032 0.357381 0.500983 Cu\n0.282458 0.042878 0.203795 Cu\n0.807961 0.872823 0.515267 Cu\n0.478898 0.191562 0.009325 Cu\n0.448791 0.867334 0.951288 Te\n0.799440 0.197231 0.247970 Te\n0.812256 0.187842 0.749731 Te\n0.469925 0.848760 0.455896 Te\n0.159112 0.517346 0.550665 Te\n0.131953 0.545357 0.046708 Te\n0.412571 0.098223 0.870685 O\n0.705846 0.442199 0.804324 O\n0.568144 0.611864 0.558295 O\n0.733944 0.114178 0.423488 O\n0.564955 0.266408 0.191741 O\n0.889153 0.261078 0.576151 O\n0.387193 0.791377 0.311583 O\n0.028207 0.110652 0.836547 O\n0.578878 0.290219 0.671118 O\n0.081690 0.425325 0.407681 O\n0.556647 0.635627 0.053969 O\n0.516569 0.967048 0.093174 O\n0.877328 0.951618 0.695053 O\n0.706071 0.740104 0.867492 O\n0.365598 0.440880 0.948549 O\n0.219111 0.600804 0.187245 O\n0.049007 0.753659 0.447351 O\n0.259204 0.292512 0.136495 O\n0.382192 0.439872 0.442454 O\n0.245636 0.945017 0.558245 O\n0.698283 0.798653 0.368008 O\n0.903681 0.653717 0.636126 O\n0.906166 0.965328 0.171393 O\n0.394052 0.783761 0.807572 O\n0.046633 0.777355 0.942888 O\n0.729206 0.124796 0.926521 O\n0.027152 0.491477 0.905345 O\n0.217773 0.607449 0.684403 O\n0.049644 0.102336 0.306627 O\n0.348179 0.104986 0.369959 O\n0.197963 0.290090 0.633571 O\n0.870886 0.285715 0.078673 O\n0.720032 0.419052 0.332638 O\n0.578980 0.909879 0.592827 O\n0.220510 0.952385 0.057799 O\n0.907398 0.589891 0.133529 O\n",
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"elements": [
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],
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"density": 5.518449945744107,
"density_atomic": 0.08410424837653731,
"volume": 653.9503183449581,
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"formula_full": "Zn3 Cu10 Te6 O36",
"formula_reduced": "Zn3Cu10(TeO6)6",
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"spacegroup": 1
},
{
"id": "mp-41732",
"created_at": "2022-09-04T14:42:23.168600Z",
"structure_string": "Ba3 La6 Ti3 Cr6 O27\n1.0\n2.812617 -25.119604 0.000000\n2.812617 25.119604 0.000000\n0.000000 0.000000 3.968249\nBa La Ti Cr O\n3 6 3 6 27\ndirect\n0.057082 0.942918 0.500000 Ba\n0.500000 0.500000 0.500000 Ba\n0.942918 0.057082 0.500000 Ba\n0.386591 0.613409 0.500000 La\n0.833351 0.166649 0.500000 La\n0.277358 0.722642 0.500000 La\n0.722642 0.277358 0.500000 La\n0.166649 0.833351 0.500000 La\n0.613409 0.386591 0.500000 La\n0.557220 0.442780 0.000000 Ti\n0.000000 0.000000 0.000000 Ti\n0.442780 0.557220 0.000000 Ti\n0.887754 0.112246 0.000000 Cr\n0.332507 0.667493 0.000000 Cr\n0.777564 0.222436 0.000000 Cr\n0.222436 0.777564 0.000000 Cr\n0.667493 0.332507 0.000000 Cr\n0.112246 0.887754 0.000000 Cr\n0.114989 0.885011 0.500000 O\n0.278147 0.221116 0.000000 O\n0.721853 0.778884 0.000000 O\n0.178613 0.349685 0.000000 O\n0.055877 0.445729 0.000000 O\n0.610149 0.889746 0.000000 O\n0.500000 0.000000 0.000000 O\n0.944123 0.554271 0.000000 O\n0.389851 0.110254 0.000000 O\n0.821387 0.650315 0.000000 O\n0.778884 0.721853 0.000000 O\n0.221116 0.278147 0.000000 O\n0.650315 0.821387 0.000000 O\n0.110254 0.389851 0.000000 O\n0.554271 0.944123 0.000000 O\n0.445729 0.055877 0.000000 O\n0.000000 0.500000 0.000000 O\n0.349685 0.178613 0.000000 O\n0.889746 0.610149 0.000000 O\n0.558452 0.441548 0.500000 O\n0.000000 0.000000 0.500000 O\n0.441548 0.558452 0.500000 O\n0.885011 0.114989 0.500000 O\n0.333309 0.666691 0.500000 O\n0.777160 0.222840 0.500000 O\n0.222840 0.777160 0.500000 O\n0.666691 0.333309 0.500000 O\n",
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"formula_full": "Ba3 La6 Ti3 Cr6 O27",
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"spacegroup": 65
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{
"id": "mp-1097903",
"created_at": "2022-09-04T14:42:24.616817Z",
"structure_string": "Mn16 H8 O32\n1.0\n0.000928 -0.002319 6.065391\n10.191745 -0.000778 0.001502\n-0.001865 10.212481 -0.004283\nMn H O\n16 8 32\ndirect\n0.498435 0.648197 0.834255 Mn\n0.006404 0.647436 0.841251 Mn\n0.506106 0.160422 0.647105 Mn\n0.997646 0.167265 0.648076 Mn\n0.996980 0.833908 0.351626 Mn\n0.504582 0.840907 0.352488 Mn\n0.004862 0.352393 0.160564 Mn\n0.496194 0.350771 0.165671 Mn\n0.251694 0.148534 0.334419 Mn\n0.743385 0.147549 0.341135 Mn\n0.245369 0.658379 0.147646 Mn\n0.753277 0.665603 0.148025 Mn\n0.247605 0.340671 0.853325 Mn\n0.754833 0.334080 0.852732 Mn\n0.253889 0.852152 0.666037 Mn\n0.746182 0.852778 0.659190 Mn\n0.271504 0.634960 0.421771 H\n0.480204 0.130837 0.916755 H\n0.480568 0.862328 0.076807 H\n0.975417 0.081947 0.132924 H\n0.980973 0.919848 0.866718 H\n0.268825 0.365718 0.577644 H\n0.772282 0.578726 0.634914 H\n0.752599 0.422857 0.362837 H\n0.252218 0.334284 0.044206 O\n0.751062 0.334469 0.044621 O\n0.250619 0.956084 0.334534 O\n0.748929 0.959022 0.337661 O\n0.252156 0.044727 0.664193 O\n0.751144 0.042724 0.661923 O\n0.250685 0.662368 0.959013 O\n0.752807 0.665963 0.956121 O\n0.999427 0.835135 0.544003 O\n0.500809 0.838109 0.541101 O\n0.003012 0.459906 0.840978 O\n0.500741 0.455984 0.836966 O\n0.498505 0.542562 0.163733 O\n0.001356 0.540242 0.162654 O\n0.501867 0.162934 0.460060 O\n0.996885 0.167310 0.455835 O\n0.503462 0.159699 0.210508 O\n0.983703 0.149589 0.200489 O\n0.005575 0.788914 0.159949 O\n0.487516 0.798765 0.148065 O\n0.989191 0.851250 0.800207 O\n0.506122 0.840416 0.789474 O\n0.489134 0.198942 0.849876 O\n0.006887 0.210442 0.839942 O\n0.245814 0.659545 0.711130 O\n0.763953 0.648027 0.700863 O\n0.262194 0.300090 0.647402 O\n0.745908 0.290695 0.660123 O\n0.245871 0.341195 0.290318 O\n0.754598 0.352173 0.298338 O\n0.263330 0.699892 0.351740 O\n0.744662 0.710395 0.339962 O\n",
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"formula_full": "Mn16 H8 O32",
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{
"id": "mp-1210695",
"created_at": "2022-09-04T14:42:24.621404Z",
"structure_string": "Mg6 Cu4 As6 O24\n1.0\n6.524421 6.031069 0.000000\n-6.524421 6.031069 0.000000\n0.000000 2.666072 6.280902\nMg Cu As O\n6 4 6 24\ndirect\n0.743354 0.256645 0.250000 Mg\n0.256645 0.743355 0.750000 Mg\n0.629309 0.944141 0.120517 Mg\n0.370691 0.055859 0.879483 Mg\n0.055859 0.370691 0.379483 Mg\n0.944141 0.629309 0.620517 Mg\n0.000000 0.000000 0.000000 Cu\n0.000000 0.000000 0.500000 Cu\n0.497011 0.502989 0.250000 Cu\n0.502989 0.497011 0.750000 Cu\n0.350007 0.114437 0.376537 As\n0.649993 0.885563 0.623463 As\n0.885563 0.649993 0.123463 As\n0.114437 0.350007 0.876537 As\n0.286911 0.713089 0.250000 As\n0.713089 0.286911 0.750000 As\n0.251394 0.819402 0.021713 O\n0.748606 0.180598 0.978287 O\n0.180598 0.748606 0.478287 O\n0.819402 0.251394 0.521713 O\n0.495174 0.275669 0.314552 O\n0.504826 0.724331 0.685448 O\n0.724331 0.504826 0.185448 O\n0.275669 0.495174 0.814552 O\n0.828362 0.834193 0.111432 O\n0.171638 0.165807 0.888568 O\n0.165807 0.171638 0.388568 O\n0.834193 0.828362 0.611432 O\n0.666163 0.011448 0.377345 O\n0.333837 0.988552 0.622655 O\n0.988552 0.333837 0.122655 O\n0.011448 0.666163 0.877345 O\n0.404321 0.025434 0.179487 O\n0.595679 0.974566 0.820513 O\n0.974566 0.595679 0.320513 O\n0.025434 0.404321 0.679487 O\n0.488188 0.725979 0.235172 O\n0.511812 0.274021 0.764828 O\n0.274021 0.511812 0.264828 O\n0.725979 0.488188 0.735172 O\n",
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"formula_full": "Mg6 Cu4 As6 O24",
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},
{
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{
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}