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{
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{
"id": "mp-1195080",
"created_at": "2022-09-04T14:40:52.170395Z",
"structure_string": "Rb4 V8 P4 O44\n1.0\n7.100541 0.000000 0.000000\n0.000000 10.804198 0.000000\n0.000000 0.000000 12.586901\nRb V P O\n4 8 4 44\ndirect\n0.732407 0.763181 0.207161 Rb\n0.767593 0.236819 0.707161 Rb\n0.232407 0.736819 0.792839 Rb\n0.267593 0.263181 0.292839 Rb\n0.781300 0.496755 0.410109 V\n0.718700 0.503245 0.910109 V\n0.281300 0.003245 0.589891 V\n0.218700 0.996755 0.089891 V\n0.980513 0.774579 0.504099 V\n0.519487 0.225421 0.004099 V\n0.480513 0.725421 0.495901 V\n0.019487 0.274579 0.995901 V\n0.760193 0.580914 0.646413 P\n0.739807 0.419086 0.146413 P\n0.260193 0.919086 0.353587 P\n0.239807 0.080914 0.853587 P\n0.074020 0.843394 0.368026 O\n0.425980 0.156606 0.868026 O\n0.574020 0.656606 0.631974 O\n0.925980 0.343394 0.131974 O\n0.553798 0.596911 0.423955 O\n0.946202 0.403089 0.923955 O\n0.053798 0.903089 0.576045 O\n0.446202 0.096911 0.076045 O\n0.864749 0.325190 0.406508 O\n0.635251 0.674810 0.906508 O\n0.364749 0.174810 0.593492 O\n0.135251 0.825190 0.093492 O\n0.749237 0.801012 0.481953 O\n0.750763 0.198988 0.981953 O\n0.249237 0.698988 0.518047 O\n0.250763 0.301012 0.018047 O\n0.931509 0.670067 0.630335 O\n0.568491 0.329933 0.130335 O\n0.431509 0.829933 0.369665 O\n0.068491 0.170067 0.869665 O\n0.728671 0.480179 0.255876 O\n0.771329 0.519821 0.755876 O\n0.228671 0.019821 0.744124 O\n0.271329 0.980179 0.244124 O\n0.748536 0.072316 0.285018 O\n0.751464 0.927684 0.785018 O\n0.248536 0.427684 0.714982 O\n0.251464 0.572316 0.214982 O\n0.677427 0.309758 0.417388 O\n0.822573 0.690242 0.917388 O\n0.177427 0.190242 0.582612 O\n0.322573 0.809758 0.082612 O\n0.756934 0.062277 0.382461 O\n0.743066 0.937723 0.882461 O\n0.256934 0.437723 0.617539 O\n0.243066 0.562277 0.117539 O\n0.770057 0.472958 0.565838 O\n0.729943 0.527042 0.065838 O\n0.270057 0.027042 0.434162 O\n0.229943 0.972958 0.934162 O\n0.948968 0.608565 0.412912 O\n0.551032 0.391435 0.912912 O\n0.448968 0.891435 0.587088 O\n0.051032 0.108565 0.087088 O\n",
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"elements": [
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"V",
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],
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"formula_full": "Rb4 V8 P4 O44",
"formula_reduced": "RbV2PO11",
"formula_anonymous": "ABC2D11",
"energy": -414.50926536,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:34:57.639000Z",
"spacegroup": 19
},
{
"id": "mp-561405",
"created_at": "2022-09-04T14:40:52.182229Z",
"structure_string": "Sn4 H32 C16 O16\n1.0\n6.121109 0.000000 0.000000\n0.000000 9.399492 0.000000\n0.000000 0.000000 12.986917\nSn H C O\n4 32 16 16\ndirect\n0.105915 0.250000 0.301061 Sn\n0.605915 0.750000 0.198939 Sn\n0.894085 0.750000 0.698939 Sn\n0.394085 0.250000 0.801061 Sn\n0.558554 0.653940 0.811710 H\n0.504380 0.581482 0.421335 H\n0.100772 0.845705 0.530357 H\n0.100772 0.654295 0.530357 H\n0.058554 0.153940 0.688290 H\n0.995620 0.918518 0.921335 H\n0.495620 0.081482 0.578665 H\n0.504380 0.918518 0.421335 H\n0.441446 0.346060 0.188290 H\n0.789898 0.250000 0.889287 H\n0.600772 0.345705 0.969643 H\n0.558554 0.846060 0.811710 H\n0.941446 0.846060 0.311710 H\n0.441446 0.153940 0.188290 H\n0.495620 0.418518 0.578665 H\n0.058554 0.346060 0.688290 H\n0.995620 0.581482 0.921335 H\n0.004380 0.418518 0.078665 H\n0.710102 0.250000 0.389287 H\n0.738469 0.750000 0.895449 H\n0.399228 0.654295 0.030357 H\n0.289898 0.750000 0.610713 H\n0.899228 0.345705 0.469643 H\n0.238469 0.250000 0.604551 H\n0.210102 0.750000 0.110713 H\n0.261531 0.250000 0.104551 H\n0.899228 0.154295 0.469643 H\n0.399228 0.845705 0.030357 H\n0.004380 0.081482 0.078665 H\n0.761531 0.750000 0.395449 H\n0.941446 0.653940 0.311710 H\n0.600772 0.154295 0.969643 H\n0.873801 0.250000 0.423127 C\n0.342329 0.250000 0.179771 C\n0.597022 0.474108 0.636897 C\n0.373801 0.750000 0.076873 C\n0.097022 0.974108 0.863103 C\n0.597022 0.025892 0.636897 C\n0.902978 0.474108 0.136897 C\n0.902978 0.025892 0.136897 C\n0.097022 0.525892 0.863103 C\n0.626199 0.250000 0.923127 C\n0.402978 0.525892 0.363103 C\n0.126199 0.750000 0.576873 C\n0.402978 0.974108 0.363103 C\n0.842329 0.750000 0.320229 C\n0.157671 0.250000 0.679771 C\n0.657671 0.750000 0.820229 C\n0.393859 0.924544 0.272195 O\n0.197293 0.415849 0.894741 O\n0.106141 0.924544 0.772195 O\n0.197293 0.084151 0.894741 O\n0.393859 0.575456 0.272195 O\n0.893859 0.075456 0.227805 O\n0.697293 0.915849 0.605259 O\n0.802707 0.584151 0.105259 O\n0.802707 0.915849 0.105259 O\n0.697293 0.584151 0.605259 O\n0.302707 0.415849 0.394741 O\n0.606141 0.075456 0.727805 O\n0.302707 0.084151 0.394741 O\n0.893859 0.424544 0.227805 O\n0.606141 0.424544 0.727805 O\n0.106141 0.575456 0.772195 O\n",
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],
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"density": 2.1228932956525997,
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"volume_molar": 6.617326302255673,
"formula_full": "Sn4 H32 C16 O16",
"formula_reduced": "SnH8(CO)4",
"formula_anonymous": "AB4C4D8",
"energy": -400.53263305,
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"updated_at": "2021-11-28T01:35:00.607000Z",
"spacegroup": 62
},
{
"id": "mp-1213011",
"created_at": "2022-09-04T14:40:52.189834Z",
"structure_string": "Er4 Sb4 Ir4\n1.0\n4.479039 0.000000 0.000000\n0.000000 7.129732 0.000000\n0.000000 0.000000 7.986133\nEr Sb Ir\n4 4 4\ndirect\n0.250000 0.512864 0.188650 Er\n0.750000 0.487136 0.811350 Er\n0.750000 0.987136 0.688650 Er\n0.250000 0.012864 0.311350 Er\n0.250000 0.674230 0.586856 Sb\n0.750000 0.325770 0.413144 Sb\n0.750000 0.825770 0.086856 Sb\n0.250000 0.174230 0.913144 Sb\n0.250000 0.786133 0.907675 Ir\n0.750000 0.213867 0.092325 Ir\n0.750000 0.713867 0.407675 Ir\n0.250000 0.286133 0.592325 Ir\n",
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],
"chemical_system": "Er-Ir-Sb",
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"volume": 255.03194790100076,
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"formula_full": "Er4 Sb4 Ir4",
"formula_reduced": "ErSbIr",
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"energy": -80.81184437,
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"updated_at": "2021-11-28T01:34:58.179000Z",
"spacegroup": 62
},
{
"id": "mp-977195",
"created_at": "2022-09-04T14:40:52.201086Z",
"structure_string": "Li6 Er2\n1.0\n3.238799 -5.609765 0.000000\n3.238799 5.609765 0.000000\n0.000000 0.000000 5.047480\nLi Er\n6 2\ndirect\n0.152350 0.304700 0.250000 Li\n0.695300 0.847650 0.250000 Li\n0.152350 0.847650 0.250000 Li\n0.847650 0.695300 0.750000 Li\n0.304700 0.152350 0.750000 Li\n0.847650 0.152350 0.750000 Li\n0.333333 0.666667 0.750000 Er\n0.666667 0.333333 0.250000 Er\n",
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],
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"spacegroup": 194
},
{
"id": "mp-1208237",
"created_at": "2022-09-04T14:40:52.201623Z",
"structure_string": "Ti10 Mn6\n1.0\n0.000000 0.000000 -5.254802\n-3.586516 -6.212029 0.000000\n-3.586516 6.212029 0.000000\nTi Mn\n10 6\ndirect\n0.000000 0.666667 0.333333 Ti\n0.000000 0.333333 0.666667 Ti\n0.500000 0.333333 0.666667 Ti\n0.500000 0.666667 0.333333 Ti\n0.750000 0.761370 0.761370 Ti\n0.250000 0.238630 0.238630 Ti\n0.750000 0.000000 0.238630 Ti\n0.250000 0.000000 0.761370 Ti\n0.750000 0.238630 0.000000 Ti\n0.250000 0.761370 0.000000 Ti\n0.750000 0.398781 0.398781 Mn\n0.250000 0.601219 0.601219 Mn\n0.750000 0.000000 0.601219 Mn\n0.250000 0.000000 0.398781 Mn\n0.750000 0.601219 0.000000 Mn\n0.250000 0.398781 0.000000 Mn\n",
"nsites": 16,
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"elements": [
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],
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"density": 5.7322899196248125,
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"volume": 234.14915742573686,
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"formula_full": "Ti10 Mn6",
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{
"id": "mp-1222261",
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"structure_string": "Mg3 Al8 Fe1 Si10 O36\n1.0\n8.665504 4.926099 0.000000\n-8.665504 4.926099 0.000000\n0.000000 0.004934 9.439809\nMg Al Fe Si O\n3 8 1 10 36\ndirect\n0.337480 0.662520 0.000000 Mg\n0.662510 0.337490 0.000000 Mg\n0.662539 0.337461 0.500000 Mg\n0.742374 0.642135 0.249878 Al\n0.257341 0.357413 0.249481 Al\n0.642587 0.742659 0.750519 Al\n0.357865 0.257626 0.750122 Al\n0.999963 0.500069 0.000023 Al\n0.499931 0.000037 0.999977 Al\n0.999152 0.499840 0.499868 Al\n0.500160 0.000848 0.500132 Al\n0.338245 0.661755 0.500000 Fe\n0.500036 0.499964 0.000000 Si\n0.500643 0.499357 0.500000 Si\n0.371600 0.101190 0.249977 Si\n0.628815 0.898985 0.249469 Si\n0.101015 0.371185 0.750531 Si\n0.898810 0.628400 0.750023 Si\n0.112500 0.729611 0.249471 Si\n0.887150 0.270649 0.250020 Si\n0.729351 0.112850 0.749980 Si\n0.270389 0.887500 0.750529 Si\n0.936297 0.693333 0.249565 O\n0.063408 0.306757 0.250014 O\n0.693243 0.936592 0.749986 O\n0.306667 0.063703 0.750435 O\n0.349728 0.856500 0.891736 O\n0.650241 0.143453 0.891592 O\n0.856547 0.349759 0.108408 O\n0.143500 0.650272 0.108264 O\n0.650476 0.143694 0.608440 O\n0.349946 0.859599 0.608507 O\n0.140401 0.650054 0.391493 O\n0.856306 0.349524 0.391560 O\n0.242432 0.914472 0.249926 O\n0.757769 0.085628 0.249917 O\n0.914372 0.242231 0.750083 O\n0.085528 0.757568 0.750074 O\n0.135779 0.482832 0.891982 O\n0.864191 0.517088 0.891966 O\n0.482912 0.135809 0.108034 O\n0.517168 0.864221 0.108018 O\n0.863966 0.517059 0.608235 O\n0.133837 0.481189 0.607960 O\n0.518811 0.866163 0.392040 O\n0.482941 0.136034 0.391765 O\n0.293005 0.205272 0.249892 O\n0.706879 0.794493 0.250040 O\n0.205507 0.293121 0.749960 O\n0.794728 0.706995 0.750108 O\n0.478143 0.353749 0.901206 O\n0.521858 0.646309 0.901269 O\n0.353691 0.478142 0.098731 O\n0.646251 0.521857 0.098794 O\n0.524421 0.645845 0.599054 O\n0.478220 0.353350 0.599015 O\n0.646650 0.521780 0.400985 O\n0.354155 0.475579 0.400946 O\n",
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"formula_full": "Mg3 Al8 Fe1 Si10 O36",
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{
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"structure_string": "Mg6 Au2\n1.0\n2.355376 -4.079631 0.000000\n2.355376 4.079631 0.000000\n0.000000 0.000000 8.548310\nMg Au\n6 2\ndirect\n0.000000 0.000000 0.250000 Mg\n0.000000 0.000000 0.750000 Mg\n0.333333 0.666667 0.921709 Mg\n0.666667 0.333333 0.078291 Mg\n0.666667 0.333333 0.421709 Mg\n0.333333 0.666667 0.578291 Mg\n0.333333 0.666667 0.250000 Au\n0.666667 0.333333 0.750000 Au\n",
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{
"id": "mp-1183503",
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"structure_string": "Ca2 Hg1 Bi1\n1.0\n0.000000 3.898930 3.898930\n3.898930 0.000000 3.898930\n3.898930 3.898930 0.000000\nCa Hg Bi\n2 1 1\ndirect\n0.750000 0.750000 0.750000 Ca\n0.250000 0.250000 0.250000 Ca\n0.000000 0.000000 0.000000 Hg\n0.500000 0.500000 0.500000 Bi\n",
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{
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{
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}