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{
"id": "mp-744565",
"created_at": "2022-09-04T14:39:39.231548Z",
"structure_string": "Sr12 Fe8 H48 O48\n1.0\n-7.271497 7.271497 7.271497\n7.271497 -7.271497 7.271497\n7.271497 7.271497 -7.271497\nSr Fe H O\n12 8 48 48\ndirect\n0.125000 0.375000 0.750000 Sr\n0.375000 0.125000 0.250000 Sr\n0.375000 0.750000 0.125000 Sr\n0.125000 0.250000 0.375000 Sr\n0.750000 0.125000 0.375000 Sr\n0.250000 0.375000 0.125000 Sr\n0.875000 0.625000 0.250000 Sr\n0.625000 0.875000 0.750000 Sr\n0.625000 0.250000 0.875000 Sr\n0.875000 0.750000 0.625000 Sr\n0.250000 0.875000 0.625000 Sr\n0.750000 0.625000 0.875000 Sr\n0.000000 0.500000 0.000000 Fe\n0.000000 0.000000 0.500000 Fe\n0.500000 0.000000 0.000000 Fe\n0.500000 0.500000 0.500000 Fe\n0.500000 0.500000 0.000000 Fe\n0.500000 0.000000 0.500000 Fe\n0.000000 0.500000 0.500000 Fe\n0.000000 0.000000 0.000000 Fe\n0.034071 0.820041 0.255153 H\n0.064889 0.778918 0.244847 H\n0.435111 0.679959 0.714029 H\n0.465929 0.721082 0.785971 H\n0.820041 0.255153 0.034071 H\n0.778918 0.244847 0.064889 H\n0.679959 0.714029 0.435111 H\n0.721082 0.785971 0.465929 H\n0.255153 0.034071 0.820041 H\n0.244847 0.064889 0.778918 H\n0.714029 0.435111 0.679959 H\n0.785971 0.465929 0.721082 H\n0.965929 0.179959 0.744847 H\n0.935111 0.221082 0.755153 H\n0.564889 0.320041 0.285971 H\n0.534071 0.278918 0.214029 H\n0.179959 0.744847 0.965929 H\n0.221082 0.755153 0.935111 H\n0.320041 0.285971 0.564889 H\n0.278918 0.214029 0.534071 H\n0.744847 0.965929 0.179959 H\n0.755153 0.935111 0.221082 H\n0.285971 0.564889 0.320041 H\n0.214029 0.534071 0.278918 H\n0.534071 0.755153 0.320041 H\n0.564889 0.744847 0.278918 H\n0.935111 0.214029 0.179959 H\n0.965929 0.285971 0.221082 H\n0.320041 0.534071 0.755153 H\n0.278918 0.564889 0.744847 H\n0.179959 0.935111 0.214029 H\n0.221082 0.965929 0.285971 H\n0.755153 0.320041 0.534071 H\n0.744847 0.278918 0.564889 H\n0.214029 0.179959 0.935111 H\n0.285971 0.221082 0.965929 H\n0.465929 0.244847 0.679959 H\n0.435111 0.255153 0.721082 H\n0.064889 0.785971 0.820041 H\n0.034071 0.714029 0.778918 H\n0.679959 0.465929 0.244847 H\n0.721082 0.435111 0.255153 H\n0.820041 0.064889 0.785971 H\n0.778918 0.034071 0.714029 H\n0.244847 0.679959 0.465929 H\n0.255153 0.721082 0.435111 H\n0.785971 0.820041 0.064889 H\n0.714029 0.778918 0.034071 H\n0.993291 0.941404 0.613441 O\n0.827963 0.379850 0.886559 O\n0.672037 0.558596 0.551887 O\n0.506709 0.120150 0.948113 O\n0.941404 0.613441 0.993291 O\n0.379850 0.886559 0.827963 O\n0.558596 0.551887 0.672037 O\n0.120150 0.948113 0.506709 O\n0.613441 0.993291 0.941404 O\n0.886559 0.827963 0.379850 O\n0.551887 0.672037 0.558596 O\n0.948113 0.506709 0.120150 O\n0.006709 0.058596 0.386559 O\n0.172037 0.620150 0.113441 O\n0.327963 0.441404 0.448113 O\n0.493291 0.879850 0.051887 O\n0.058596 0.386559 0.006709 O\n0.620150 0.113441 0.172037 O\n0.441404 0.448113 0.327963 O\n0.879850 0.051887 0.493291 O\n0.386559 0.006709 0.058596 O\n0.113441 0.172037 0.620150 O\n0.448113 0.327963 0.441404 O\n0.051887 0.493291 0.879850 O\n0.493291 0.113441 0.441404 O\n0.327963 0.386559 0.879850 O\n0.172037 0.051887 0.058596 O\n0.006709 0.448113 0.620150 O\n0.441404 0.493291 0.113441 O\n0.879850 0.327963 0.386559 O\n0.058596 0.172037 0.051887 O\n0.620150 0.006709 0.448113 O\n0.113441 0.441404 0.493291 O\n0.386559 0.879850 0.327963 O\n0.051887 0.058596 0.172037 O\n0.448113 0.620150 0.006709 O\n0.506709 0.886559 0.558596 O\n0.672037 0.613441 0.120150 O\n0.827963 0.948113 0.941404 O\n0.993291 0.551887 0.379850 O\n0.558596 0.506709 0.886559 O\n0.120150 0.672037 0.613441 O\n0.941404 0.827963 0.948113 O\n0.379850 0.993291 0.551887 O\n0.886559 0.558596 0.506709 O\n0.613441 0.120150 0.672037 O\n0.948113 0.941404 0.827963 O\n0.551887 0.379850 0.993291 O\n",
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"elements": [
"Sr",
"Fe",
"H",
"O"
],
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"density": 2.499105674767149,
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"volume": 1537.9119770146444,
"volume_molar": 7.984071036269028,
"formula_full": "Sr12 Fe8 H48 O48",
"formula_reduced": "Sr3Fe2(HO)12",
"formula_anonymous": "A2B3C12D12",
"energy": -565.30735605,
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"updated_at": "2021-11-28T01:34:32.810000Z",
"spacegroup": 230
},
{
"id": "mp-1191637",
"created_at": "2022-09-04T14:44:52.961348Z",
"structure_string": "Eu8 Zn4 Ge12\n1.0\n4.229071 -7.312278 0.000000\n4.229071 7.312278 0.000000\n0.000000 0.000000 9.034029\nEu Zn Ge\n8 4 12\ndirect\n0.501014 0.498986 0.742491 Eu\n0.498986 0.501014 0.257509 Eu\n0.998986 0.001014 0.242491 Eu\n0.001014 0.998986 0.757509 Eu\n0.498312 0.001688 0.750000 Eu\n0.001688 0.498312 0.250000 Eu\n0.501688 0.998312 0.250000 Eu\n0.998312 0.501688 0.750000 Eu\n0.833364 0.166636 0.532151 Zn\n0.166636 0.833364 0.467849 Zn\n0.666636 0.333364 0.032151 Zn\n0.333364 0.666636 0.967849 Zn\n0.668703 0.331297 0.466646 Ge\n0.331297 0.668703 0.533354 Ge\n0.831297 0.168703 0.966646 Ge\n0.168703 0.831297 0.033354 Ge\n0.330289 0.161239 0.525987 Ge\n0.161239 0.330289 0.474013 Ge\n0.661239 0.830289 0.025987 Ge\n0.830289 0.661239 0.974013 Ge\n0.669711 0.838761 0.474013 Ge\n0.838761 0.669711 0.525987 Ge\n0.338761 0.169711 0.974013 Ge\n0.169711 0.338761 0.025987 Ge\n",
"nsites": 24,
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"elements": [
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"Zn",
"Ge"
],
"chemical_system": "Eu-Ge-Zn",
"density": 6.981168885974787,
"density_atomic": 0.0429538498972694,
"volume": 558.7392063202626,
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"formula_full": "Eu8 Zn4 Ge12",
"formula_reduced": "Eu2ZnGe3",
"formula_anonymous": "AB2C3",
"energy": -155.93402353,
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"updated_at": "2021-11-28T01:36:47.257000Z",
"spacegroup": 64
},
{
"id": "mp-1099678",
"created_at": "2022-09-04T14:41:32.609741Z",
"structure_string": "Sr24 Ca8 Co24 Cu8 O80\n1.0\n0.025250 -0.007872 10.895994\n11.113458 0.020572 0.026670\n-5.540725 15.573648 -5.471699\nSr Ca Co Cu O\n24 8 24 8 80\ndirect\n0.309144 0.058898 0.611646 Sr\n0.306836 0.559083 0.612988 Sr\n0.808677 0.058246 0.610398 Sr\n0.806167 0.556667 0.613677 Sr\n0.191608 0.439447 0.387461 Sr\n0.195981 0.444064 0.891107 Sr\n0.196326 0.939029 0.388601 Sr\n0.694648 0.438697 0.388447 Sr\n0.696272 0.443865 0.890361 Sr\n0.697753 0.938157 0.387489 Sr\n0.697496 0.941194 0.890475 Sr\n0.055709 0.299038 0.110699 Sr\n0.059831 0.299107 0.612241 Sr\n0.058351 0.802243 0.614278 Sr\n0.558467 0.306277 0.611234 Sr\n0.553654 0.795889 0.110597 Sr\n0.555481 0.801199 0.610235 Sr\n0.446962 0.198810 0.385924 Sr\n0.446594 0.200255 0.891928 Sr\n0.442485 0.702381 0.385326 Sr\n0.444400 0.696539 0.891097 Sr\n0.945313 0.195774 0.386694 Sr\n0.946405 0.203184 0.891057 Sr\n0.944818 0.698500 0.386766 Sr\n0.303996 0.060911 0.105701 Ca\n0.302801 0.561669 0.104248 Ca\n0.805677 0.065210 0.105367 Ca\n0.799802 0.561642 0.106220 Ca\n0.201590 0.936059 0.895320 Ca\n0.060591 0.791586 0.106752 Ca\n0.551263 0.293826 0.106456 Ca\n0.957551 0.705771 0.894394 Ca\n0.005573 0.998752 0.998951 Co\n0.006465 0.000842 0.505220 Co\n0.003547 0.502947 0.001221 Co\n0.001609 0.499726 0.502685 Co\n0.504571 0.000314 0.000753 Co\n0.501752 0.000862 0.496245 Co\n0.504333 0.499855 0.002840 Co\n0.501241 0.500436 0.498884 Co\n0.253837 0.249608 0.999409 Co\n0.254360 0.252277 0.503580 Co\n0.255323 0.751945 0.004099 Co\n0.253670 0.752387 0.505763 Co\n0.755631 0.255453 0.007032 Co\n0.757350 0.251891 0.506344 Co\n0.755847 0.749555 0.001091 Co\n0.755408 0.751546 0.505746 Co\n0.104871 0.087618 0.243949 Co\n0.105760 0.595010 0.245170 Co\n0.608165 0.093861 0.244330 Co\n0.612299 0.093930 0.747424 Co\n0.604391 0.585751 0.242552 Co\n0.359031 0.406442 0.245504 Co\n0.855276 0.404975 0.248022 Co\n0.862111 0.903906 0.244643 Co\n0.113329 0.095011 0.755574 Cu\n0.110818 0.601662 0.750710 Cu\n0.618115 0.603875 0.753189 Cu\n0.366516 0.402444 0.754941 Cu\n0.353150 0.906600 0.247172 Cu\n0.365153 0.903301 0.754908 Cu\n0.867255 0.404499 0.753952 Cu\n0.864997 0.902977 0.752937 Cu\n0.123144 0.116482 0.495940 O\n0.123793 0.114369 0.992209 O\n0.117035 0.617513 0.493858 O\n0.121392 0.626378 0.993430 O\n0.627039 0.125455 0.495564 O\n0.627137 0.127102 0.997991 O\n0.616271 0.620637 0.494354 O\n0.623801 0.620813 0.994463 O\n0.133741 0.379817 0.010725 O\n0.129780 0.371720 0.503965 O\n0.137821 0.878488 0.012948 O\n0.131497 0.873485 0.505089 O\n0.633006 0.380527 0.015233 O\n0.630022 0.376034 0.504705 O\n0.644056 0.877171 0.012049 O\n0.630888 0.873442 0.501713 O\n0.374141 0.128716 0.495430 O\n0.370922 0.117431 0.993448 O\n0.364989 0.627943 0.491831 O\n0.372006 0.617836 0.995247 O\n0.876964 0.116009 0.492421 O\n0.871625 0.122062 0.992015 O\n0.868625 0.621848 0.494755 O\n0.876594 0.631982 0.996426 O\n0.387186 0.382889 0.017090 O\n0.379709 0.384262 0.502613 O\n0.380105 0.881475 0.008842 O\n0.384485 0.886220 0.506382 O\n0.878597 0.387727 0.011116 O\n0.878124 0.373479 0.502286 O\n0.892401 0.887910 0.011602 O\n0.885153 0.880476 0.504793 O\n0.089897 0.092361 0.138421 O\n0.078293 0.083050 0.640756 O\n0.085587 0.596747 0.137443 O\n0.067980 0.579803 0.631455 O\n0.581776 0.093164 0.136223 O\n0.577804 0.087375 0.636885 O\n0.581186 0.585162 0.133082 O\n0.573042 0.587142 0.637839 O\n0.438739 0.412569 0.356007 O\n0.441122 0.414985 0.871185 O\n0.440679 0.924742 0.367211 O\n0.447656 0.912458 0.870262 O\n0.933981 0.417112 0.361692 O\n0.939641 0.416676 0.868535 O\n0.941172 0.908694 0.353705 O\n0.948429 0.905999 0.867084 O\n0.333875 0.286322 0.141039 O\n0.327075 0.301995 0.639566 O\n0.324885 0.788598 0.135874 O\n0.323569 0.800461 0.637913 O\n0.839021 0.287436 0.145285 O\n0.831887 0.304489 0.638312 O\n0.838763 0.786633 0.140590 O\n0.823364 0.799979 0.636112 O\n0.183893 0.193796 0.353761 O\n0.191123 0.207756 0.867355 O\n0.182037 0.699206 0.354005 O\n0.186672 0.708792 0.864870 O\n0.681347 0.194311 0.352051 O\n0.684241 0.203142 0.852621 O\n0.683658 0.693273 0.350460 O\n0.699097 0.703160 0.867399 O\n0.436841 0.054689 0.239141 O\n0.450228 0.053460 0.751562 O\n0.426132 0.561879 0.238845 O\n0.454625 0.553992 0.753266 O\n0.927725 0.060937 0.238717 O\n0.941682 0.059905 0.752296 O\n0.926804 0.557371 0.239825 O\n0.949349 0.565630 0.759893 O\n0.186195 0.440670 0.247751 O\n0.201884 0.453294 0.751617 O\n0.176410 0.929634 0.241859 O\n0.198244 0.942890 0.761049 O\n0.675439 0.426008 0.241095 O\n0.700940 0.446016 0.750610 O\n0.689374 0.941187 0.246424 O\n0.692192 0.943876 0.750496 O\n",
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"elements": [
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"Ca",
"Co",
"Cu",
"O"
],
"chemical_system": "Ca-Co-Cu-O-Sr",
"density": 4.952066846541946,
"density_atomic": 0.07632786775594362,
"volume": 1886.59796524693,
"volume_molar": 7.889832294615696,
"formula_full": "Sr24 Ca8 Co24 Cu8 O80",
"formula_reduced": "Sr3CaCo3CuO10",
"formula_anonymous": "ABC3D3E10",
"energy": -952.503904,
"energy_per_atom": -6.614610444444445,
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"updated_at": "2021-11-28T01:35:24.170000Z",
"spacegroup": 1
},
{
"id": "mp-849407",
"created_at": "2022-09-04T14:41:18.086986Z",
"structure_string": "Li8 Mn12 B12 O36\n1.0\n6.344388 0.000000 0.000000\n3.066746 8.302491 0.000000\n0.295783 0.139485 14.265689\nLi Mn B O\n8 12 12 36\ndirect\n0.823890 0.867518 0.146416 Li\n0.858812 0.790668 0.491709 Li\n0.837289 0.840281 0.859987 Li\n0.305559 0.871004 0.152724 Li\n0.575266 0.343505 0.361289 Li\n0.562425 0.374245 0.651132 Li\n0.065925 0.368922 0.649436 Li\n0.094861 0.284484 0.990868 Li\n0.923470 0.137754 0.500986 Mn\n0.668115 0.675158 0.320301 Mn\n0.908577 0.176027 0.810566 Mn\n0.894119 0.208300 0.186373 Mn\n0.691431 0.626162 0.001571 Mn\n0.660790 0.696460 0.678787 Mn\n0.166730 0.696834 0.676629 Mn\n0.195721 0.633403 0.998217 Mn\n0.404396 0.192630 0.169079 Mn\n0.410907 0.161480 0.826007 Mn\n0.167644 0.668863 0.319752 Mn\n0.418939 0.130143 0.500500 Mn\n0.755724 0.999826 0.330945 B\n0.985669 0.507163 0.163440 B\n0.001224 0.498570 0.831959 B\n0.503252 0.987122 0.006273 B\n0.752826 0.498999 0.503123 B\n0.507229 0.500326 0.170426 B\n0.519258 0.493318 0.831383 B\n0.235547 0.001151 0.327073 B\n0.753827 0.003950 0.664888 B\n0.993645 0.004063 0.999488 B\n0.251347 0.496183 0.503365 B\n0.238308 0.010532 0.669584 B\n0.835136 0.852425 0.288399 O\n0.934264 0.638526 0.778963 O\n0.991447 0.529637 0.256867 O\n0.911990 0.638119 0.101092 O\n0.841369 0.851490 0.626341 O\n0.006529 0.504522 0.929090 O\n0.588779 0.851825 0.950599 O\n0.696761 0.647416 0.460610 O\n0.936389 0.147616 0.949396 O\n0.766659 0.485373 0.600617 O\n0.516385 0.971953 0.103704 O\n0.794372 0.362050 0.450259 O\n0.602738 0.344571 0.132828 O\n0.691933 0.142445 0.276339 O\n0.450242 0.607107 0.762722 O\n0.426639 0.631021 0.109809 O\n0.344895 0.858168 0.637624 O\n0.330928 0.845492 0.295219 O\n0.596250 0.331230 0.802906 O\n0.511078 0.530096 0.925169 O\n0.498684 0.518173 0.266453 O\n0.744428 0.020086 0.762898 O\n0.677867 0.139738 0.607811 O\n0.732752 0.012677 0.427360 O\n0.335562 0.357799 0.451029 O\n0.000275 0.005082 0.098273 O\n0.258064 0.484879 0.601226 O\n0.161576 0.644529 0.460569 O\n0.404289 0.137746 0.967212 O\n0.042366 0.860509 0.953683 O\n0.210522 0.038016 0.420511 O\n0.165726 0.141661 0.608518 O\n0.068025 0.347687 0.789427 O\n0.168371 0.125153 0.259333 O\n0.054229 0.349732 0.125690 O\n0.203361 0.033218 0.767131 O\n",
"nsites": 68,
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"elements": [
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"Mn",
"B",
"O"
],
"chemical_system": "B-Li-Mn-O",
"density": 3.1390475043054833,
"density_atomic": 0.09049363056692908,
"volume": 751.434101759319,
"volume_molar": 6.654767548027621,
"formula_full": "Li8 Mn12 B12 O36",
"formula_reduced": "Li2Mn3(BO3)3",
"formula_anonymous": "A2B3C3D9",
"energy": -548.97075743,
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},
{
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