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{
"id": "mp-740740",
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"structure_string": "Na8 Zn4 P4 H60 O48\n1.0\n21.624339 0.000000 0.000000\n0.000000 6.465248 0.000000\n0.000000 2.919234 8.159675\nNa Zn P H O\n8 4 4 60 48\ndirect\n0.307956 0.530683 0.729395 Na\n0.807956 0.969317 0.270605 Na\n0.692044 0.469317 0.270605 Na\n0.192044 0.030683 0.729395 Na\n0.471087 0.522372 0.807241 Na\n0.971087 0.977628 0.192759 Na\n0.528913 0.477628 0.192759 Na\n0.028913 0.022372 0.807241 Na\n0.754951 0.995757 0.635164 Zn\n0.254951 0.504243 0.364836 Zn\n0.245049 0.004243 0.364836 Zn\n0.745049 0.495757 0.635164 Zn\n0.643412 0.136934 0.813018 P\n0.143412 0.363066 0.186982 P\n0.356588 0.863066 0.186982 P\n0.856588 0.636934 0.813018 P\n0.298655 0.805207 0.926622 H\n0.798655 0.694793 0.073378 H\n0.701345 0.194793 0.073378 H\n0.201345 0.305207 0.926622 H\n0.240706 0.655337 0.983299 H\n0.740706 0.844663 0.016701 H\n0.759294 0.344663 0.016701 H\n0.259294 0.155337 0.983299 H\n0.373004 0.569870 0.010230 H\n0.873004 0.930130 0.989770 H\n0.626996 0.430130 0.989770 H\n0.126996 0.069870 0.010230 H\n0.353369 0.324313 0.048720 H\n0.853369 0.175687 0.951280 H\n0.646631 0.675687 0.951280 H\n0.146631 0.824313 0.048720 H\n0.360820 0.081293 0.825490 H\n0.860820 0.418707 0.174510 H\n0.639180 0.918707 0.174510 H\n0.139180 0.581293 0.825490 H\n0.404431 0.219026 0.682945 H\n0.904431 0.280974 0.317055 H\n0.595569 0.780974 0.317055 H\n0.095569 0.719026 0.682945 H\n0.472057 0.313084 0.525803 H\n0.972057 0.186916 0.474197 H\n0.527943 0.686916 0.474197 H\n0.027943 0.813084 0.525803 H\n0.518739 0.210487 0.675400 H\n0.018739 0.289513 0.324600 H\n0.481261 0.789513 0.324600 H\n0.981261 0.710487 0.675400 H\n0.450077 0.842003 0.966637 H\n0.950077 0.657997 0.033363 H\n0.549923 0.157997 0.033363 H\n0.049923 0.342003 0.966637 H\n0.518814 0.883559 0.893945 H\n0.018814 0.616441 0.106055 H\n0.481186 0.116441 0.106055 H\n0.981186 0.383559 0.893945 H\n0.386342 0.905330 0.641891 H\n0.886342 0.594670 0.358109 H\n0.613658 0.094670 0.358109 H\n0.113658 0.405330 0.641891 H\n0.400374 0.820624 0.495903 H\n0.900374 0.679376 0.504097 H\n0.599626 0.179376 0.504097 H\n0.099626 0.320624 0.495903 H\n0.399652 0.420354 0.317620 H\n0.899652 0.079646 0.682380 H\n0.600348 0.579646 0.682380 H\n0.100348 0.920354 0.317620 H\n0.422324 0.185136 0.317047 H\n0.922324 0.314864 0.682953 H\n0.577676 0.814864 0.682953 H\n0.077676 0.685136 0.317047 H\n0.300563 0.168273 0.563873 H\n0.800563 0.331727 0.436127 H\n0.699437 0.831727 0.436127 H\n0.199437 0.668273 0.563873 H\n0.738215 0.809729 0.500077 O\n0.238215 0.690271 0.499923 O\n0.261785 0.190271 0.499923 O\n0.761785 0.309729 0.500077 O\n0.698665 0.975575 0.821009 O\n0.198665 0.524425 0.178991 O\n0.301335 0.024425 0.178991 O\n0.801335 0.475575 0.821009 O\n0.837988 0.879430 0.716123 O\n0.337988 0.620570 0.283877 O\n0.162012 0.120570 0.283877 O\n0.662012 0.379430 0.716123 O\n0.587350 0.070745 0.728008 O\n0.087350 0.429255 0.271992 O\n0.412650 0.929255 0.271992 O\n0.912650 0.570745 0.728008 O\n0.628024 0.121906 0.991757 O\n0.128024 0.378094 0.008243 O\n0.371976 0.878094 0.008243 O\n0.871976 0.621906 0.991757 O\n0.261989 0.751024 0.883687 O\n0.761989 0.748976 0.116313 O\n0.738011 0.248976 0.116313 O\n0.238011 0.251024 0.883687 O\n0.375105 0.446023 0.968426 O\n0.875105 0.053977 0.031574 O\n0.624895 0.553977 0.031574 O\n0.124895 0.946023 0.968426 O\n0.360496 0.171844 0.706453 O\n0.860496 0.328156 0.293547 O\n0.639504 0.828156 0.293547 O\n0.139504 0.671844 0.706453 O\n0.478996 0.293081 0.643016 O\n0.978996 0.206919 0.356984 O\n0.521004 0.706919 0.356984 O\n0.021004 0.793081 0.643016 O\n0.489379 0.769628 0.955054 O\n0.989379 0.730372 0.044946 O\n0.510621 0.230372 0.044946 O\n0.010621 0.269628 0.955054 O\n0.394273 0.770568 0.616546 O\n0.894273 0.729432 0.383454 O\n0.605727 0.229432 0.383454 O\n0.105727 0.270568 0.616546 O\n0.435492 0.318615 0.340038 O\n0.935492 0.181385 0.659962 O\n0.564508 0.681385 0.659962 O\n0.064508 0.818615 0.340038 O\n",
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"volume": 1140.7773529017443,
"volume_molar": 5.540259512092337,
"formula_full": "Na8 Zn4 P4 H60 O48",
"formula_reduced": "Na2ZnP(H5O4)3",
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"energy": -674.1577069,
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"updated_at": "2021-11-28T01:37:11.178000Z",
"spacegroup": 14
},
{
"id": "mp-1233329",
"created_at": "2022-09-04T14:45:34.564948Z",
"structure_string": "K2 Mg1 Zn2 P6 O18\n1.0\n-3.469270 -6.020810 0.000000\n-3.466236 6.019063 0.000000\n0.000000 0.000000 -10.059592\nK Mg Zn P O\n2 1 2 6 18\ndirect\n0.335000 0.669145 0.940240 K\n0.335000 0.669145 0.559760 K\n0.329966 0.660291 0.250000 Mg\n0.999676 0.999749 0.006549 Zn\n0.999676 0.999749 0.493451 Zn\n0.875647 0.261954 0.750000 P\n0.385803 0.124785 0.750000 P\n0.387067 0.265107 0.250000 P\n0.739112 0.614549 0.750000 P\n0.732447 0.119243 0.250000 P\n0.879233 0.612335 0.250000 P\n0.758609 0.733737 0.878158 O\n0.975071 0.242457 0.878156 O\n0.758609 0.733737 0.621842 O\n0.974155 0.732155 0.379362 O\n0.266654 0.025138 0.878132 O\n0.975071 0.242457 0.621844 O\n0.267267 0.241078 0.379198 O\n0.974155 0.732155 0.120638 O\n0.266654 0.025138 0.621868 O\n0.267267 0.241078 0.120802 O\n0.757794 0.024958 0.379393 O\n0.757794 0.024958 0.120607 O\n0.901948 0.510409 0.750000 O\n0.607882 0.098561 0.750000 O\n0.612037 0.509262 0.250000 O\n0.490542 0.392312 0.750000 O\n0.488967 0.100649 0.250000 O\n0.897567 0.387043 0.250000 O\n",
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"elements": [
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"formula_full": "K2 Mg1 Zn2 P6 O18",
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"energy": -195.7818508,
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"spacegroup": 174
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{
"id": "mp-1176374",
"created_at": "2022-09-04T14:45:34.658212Z",
"structure_string": "Na8 Ni4 C8 S2 O32\n1.0\n9.799630 0.000000 0.000000\n-0.031779 9.843493 0.000000\n-4.839285 -4.897622 7.085182\nNa Ni C S O\n8 4 8 2 32\ndirect\n0.412899 0.087727 0.748740 Na\n0.169244 0.909638 0.254504 Na\n0.582195 0.347277 0.255246 Na\n0.845070 0.090612 0.760170 Na\n0.409292 0.649794 0.734122 Na\n0.845731 0.091609 0.176179 Na\n0.585665 0.907657 0.254600 Na\n0.837243 0.659382 0.748844 Na\n0.000541 0.500196 0.500207 Ni\n0.999999 0.499244 0.999476 Ni\n0.498960 0.500680 0.998325 Ni\n0.999050 0.000598 0.500534 Ni\n0.782865 0.353236 0.069780 C\n0.143878 0.714874 0.427461 C\n0.783932 0.713488 0.427235 C\n0.785875 0.718374 0.070935 C\n0.213152 0.285317 0.571586 C\n0.214373 0.284605 0.927855 C\n0.214615 0.645350 0.928058 C\n0.854130 0.284243 0.569292 C\n0.626519 0.875643 0.751834 S\n0.376601 0.123967 0.250756 S\n0.569730 0.692097 0.634477 O\n0.813066 0.937445 0.876046 O\n0.563519 0.936941 0.876163 O\n0.568782 0.943285 0.635294 O\n0.148492 0.601665 0.457868 O\n0.898853 0.351579 0.042816 O\n0.806349 0.349152 0.208653 O\n0.137399 0.689644 0.283892 O\n0.152052 0.859619 0.547696 O\n0.640642 0.349989 0.952967 O\n0.896339 0.688518 0.546193 O\n0.812364 0.603486 0.955798 O\n0.360690 0.304739 0.959906 O\n0.194385 0.139436 0.540997 O\n0.648393 0.594292 0.282262 O\n0.901948 0.860683 0.210386 O\n0.349260 0.404293 0.714372 O\n0.096659 0.147122 0.786848 O\n0.806332 0.858665 0.458674 O\n0.641786 0.696147 0.043428 O\n0.189478 0.401795 0.041328 O\n0.095751 0.307671 0.454881 O\n0.357243 0.650849 0.048167 O\n0.844467 0.139456 0.445180 O\n0.191518 0.637464 0.784515 O\n0.866021 0.308326 0.715365 O\n0.099202 0.654227 0.958372 O\n0.845770 0.399998 0.540057 O\n0.434413 0.057462 0.369115 O\n0.445400 0.067641 0.133972 O\n0.191529 0.064170 0.129595 O\n0.433881 0.308632 0.372524 O\n",
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],
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"formula_full": "Na8 Ni4 C8 S2 O32",
"formula_reduced": "Na4Ni2C4SO16",
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{
"id": "mp-1181339",
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"structure_string": "Gd2 N2 O10\n1.0\n4.183888 0.000000 0.000000\n0.000000 6.182372 0.000000\n0.000000 2.743851 7.692506\nGd N O\n2 2 10\ndirect\n0.230754 0.234403 0.031170 Gd\n0.730754 0.765597 0.968830 Gd\n0.889257 0.209325 0.563306 N\n0.389257 0.790675 0.436694 N\n0.728658 0.065792 0.083908 O\n0.228658 0.934208 0.916092 O\n0.730716 0.420910 0.915857 O\n0.230716 0.579090 0.084143 O\n0.726532 0.074394 0.688185 O\n0.226532 0.925606 0.311815 O\n0.111558 0.324348 0.595109 O\n0.611558 0.675652 0.404891 O\n0.814523 0.224992 0.411457 O\n0.314523 0.775008 0.588543 O\n",
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"elements": [
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],
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"formula_full": "Gd2 N2 O10",
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{
"id": "mp-755416",
"created_at": "2022-09-04T14:45:34.743072Z",
"structure_string": "Ho4 Ga4 O12\n1.0\n5.283774 0.000000 0.000000\n0.000000 5.593090 0.000000\n0.000000 0.000000 7.634112\nHo Ga O\n4 4 12\ndirect\n0.520468 0.068962 0.750000 Ho\n0.979532 0.568962 0.750000 Ho\n0.020468 0.431038 0.250000 Ho\n0.479532 0.931038 0.250000 Ho\n0.500000 0.500000 0.500000 Ga\n0.000000 0.000000 0.500000 Ga\n0.000000 0.000000 0.000000 Ga\n0.500000 0.500000 0.000000 Ga\n0.614832 0.541486 0.250000 O\n0.693834 0.803932 0.558834 O\n0.693834 0.803932 0.941166 O\n0.806166 0.303932 0.941166 O\n0.806166 0.303932 0.558834 O\n0.885168 0.041486 0.250000 O\n0.114832 0.958514 0.750000 O\n0.193834 0.696068 0.058834 O\n0.193834 0.696068 0.441166 O\n0.306166 0.196068 0.441166 O\n0.306166 0.196068 0.058834 O\n0.385168 0.458514 0.750000 O\n",
"nsites": 20,
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"density": 8.321581015458298,
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"volume": 225.6080378581869,
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"formula_full": "Ho4 Ga4 O12",
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"spacegroup": 62
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{
"id": "mp-1340104",
"created_at": "2022-09-04T14:45:34.779145Z",
"structure_string": "Li4 Mn4 O4 F8\n1.0\n-5.174635 0.000000 0.000000\n2.579662 4.527808 0.000000\n-0.102098 -2.884580 -9.421417\nLi Mn O F\n4 4 4 8\ndirect\n0.679095 0.332028 0.548772 Li\n0.320905 0.667972 0.451228 Li\n0.794147 0.171408 0.951155 Li\n0.205853 0.828592 0.048845 Li\n0.890799 0.060134 0.263796 Mn\n0.109201 0.939866 0.736204 Mn\n0.413432 0.578174 0.763687 Mn\n0.586568 0.421826 0.236313 Mn\n0.625992 0.679992 0.351770 O\n0.415794 0.856865 0.855623 O\n0.584206 0.143135 0.144377 O\n0.374008 0.320008 0.648230 O\n0.131925 0.202897 0.884286 F\n0.931358 0.370686 0.380751 F\n0.068642 0.629314 0.619249 F\n0.718307 0.941480 0.629656 F\n0.181306 0.413527 0.135564 F\n0.868075 0.797103 0.115714 F\n0.281693 0.058520 0.370344 F\n0.818694 0.586473 0.864436 F\n",
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{
"id": "mp-1245528",
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"structure_string": "Fe4 C8 N12\n1.0\n6.551554 -1.678651 0.759147\n6.871359 5.076973 0.000000\n-1.221685 1.653473 5.591178\nFe C N\n4 8 12\ndirect\n0.000000 0.970875 0.750000 Fe\n0.000000 0.029125 0.250000 Fe\n0.000000 0.261897 0.750000 Fe\n0.000000 0.738103 0.250000 Fe\n0.392687 0.567335 0.564548 C\n0.607313 0.960022 0.935452 C\n0.607313 0.432665 0.435452 C\n0.392687 0.039978 0.064548 C\n0.282338 0.510670 0.892978 C\n0.717662 0.793008 0.607022 C\n0.717662 0.489330 0.107022 C\n0.282338 0.206992 0.392978 C\n0.206539 0.771955 0.511369 N\n0.793461 0.978495 0.988631 N\n0.793461 0.228045 0.488631 N\n0.206539 0.021505 0.011369 N\n0.414895 0.454787 0.741415 N\n0.585105 0.869682 0.758585 N\n0.585105 0.545213 0.258585 N\n0.414895 0.130318 0.241415 N\n0.179060 0.539101 0.049782 N\n0.820940 0.718161 0.450218 N\n0.820940 0.460899 0.950218 N\n0.179060 0.281839 0.549782 N\n",
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