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{
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"results": [
{
"id": "mp-781670",
"created_at": "2022-09-04T14:45:56.639273Z",
"structure_string": "Li5 Mn6 B6 O18\n1.0\n-5.299681 0.000000 0.000000\n-0.359711 -7.923898 0.000000\n2.404662 2.179090 9.037326\nLi Mn B O\n5 6 6 18\ndirect\n0.472089 0.234787 0.083655 Li\n0.875720 0.082114 0.574112 Li\n0.192343 0.431997 0.246560 Li\n0.805327 0.570896 0.752201 Li\n0.523091 0.763123 0.914173 Li\n0.770957 0.363949 0.386733 Mn\n0.432676 0.034433 0.711734 Mn\n0.893828 0.296648 0.940379 Mn\n0.099975 0.706729 0.059293 Mn\n0.560699 0.957779 0.286511 Mn\n0.222647 0.631953 0.606198 Mn\n0.015333 0.087977 0.173399 B\n0.651467 0.581139 0.158614 B\n0.319073 0.251169 0.492995 B\n0.684926 0.749641 0.515142 B\n0.346945 0.418284 0.839949 B\n0.981484 0.913822 0.823141 B\n0.770108 0.124425 0.203333 O\n0.126369 0.195006 0.109202 O\n0.849007 0.053881 0.773301 O\n0.894663 0.538926 0.130285 O\n0.561044 0.199545 0.462591 O\n0.533505 0.479014 0.222557 O\n0.203792 0.170430 0.571541 O\n0.519636 0.723165 0.111774 O\n0.191365 0.390949 0.438451 O\n0.815357 0.602723 0.556895 O\n0.478239 0.275489 0.887390 O\n0.792659 0.846138 0.444826 O\n0.465088 0.520647 0.776329 O\n0.455192 0.795098 0.558212 O\n0.104053 0.462648 0.869242 O\n0.155617 0.948014 0.212420 O\n0.864196 0.813174 0.888636 O\n0.227183 0.873718 0.797309 O\n",
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"elements": [
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"volume": 379.5146580478004,
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"formula_full": "Li5 Mn6 B6 O18",
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"updated_at": "2021-11-28T01:37:09.426000Z",
"spacegroup": 1
},
{
"id": "mp-1181496",
"created_at": "2022-09-04T14:45:56.640278Z",
"structure_string": "Gd2 Co8 B8\n1.0\n5.016232 0.000000 0.000000\n0.000000 5.016232 0.000000\n0.000000 0.000000 6.998587\nGd Co B\n2 8 8\ndirect\n0.000000 0.000000 0.000000 Gd\n0.500000 0.500000 0.500000 Gd\n0.254318 0.500000 0.862922 Co\n0.745682 0.500000 0.862922 Co\n0.000000 0.754318 0.362922 Co\n0.000000 0.245682 0.362922 Co\n0.245682 0.000000 0.637078 Co\n0.754318 0.000000 0.637078 Co\n0.500000 0.745682 0.137078 Co\n0.500000 0.254318 0.137078 Co\n0.825512 0.500000 0.158124 B\n0.174488 0.500000 0.158124 B\n0.000000 0.325512 0.658124 B\n0.000000 0.674488 0.658124 B\n0.674488 0.000000 0.341876 B\n0.325512 0.000000 0.341876 B\n0.500000 0.174488 0.841876 B\n0.500000 0.825512 0.841876 B\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Gd",
"Co",
"B"
],
"chemical_system": "B-Co-Gd",
"density": 8.226703065238032,
"density_atomic": 0.10221318251033767,
"volume": 176.1025296143138,
"volume_molar": 5.891745675163701,
"formula_full": "Gd2 Co8 B8",
"formula_reduced": "Gd(CoB)4",
"formula_anonymous": "AB4C4",
"energy": -147.08473247,
"energy_per_atom": -8.171374026111112,
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"updated_at": "2021-11-28T01:37:10.018000Z",
"spacegroup": 137
},
{
"id": "mp-1187925",
"created_at": "2022-09-04T14:45:56.651174Z",
"structure_string": "Yb3 Cd1\n1.0\n5.097440 0.000000 0.000000\n0.000000 5.097440 0.000000\n0.000000 0.000000 5.097440\nYb Cd\n3 1\ndirect\n0.000000 0.500000 0.500000 Yb\n0.500000 0.000000 0.500000 Yb\n0.500000 0.500000 0.000000 Yb\n0.000000 0.000000 0.000000 Cd\n",
"nsites": 4,
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"elements": [
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"Cd"
],
"chemical_system": "Cd-Yb",
"density": 7.917487810447836,
"density_atomic": 0.030199769180976603,
"volume": 132.45134345330277,
"volume_molar": 19.941015853172345,
"formula_full": "Yb3 Cd1",
"formula_reduced": "Yb3Cd",
"formula_anonymous": "AB3",
"energy": -6.03401063,
"energy_per_atom": -1.5085026575,
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"updated_at": "2021-11-28T01:37:08.046000Z",
"spacegroup": 221
},
{
"id": "mp-21313",
"created_at": "2022-09-04T14:45:56.651727Z",
"structure_string": "Mn6 Ga2 C2\n1.0\n3.915894 0.149022 3.915282\n-3.766789 3.768784 -0.000139\n-3.766016 0.000635 3.765386\nMn Ga C\n6 2 2\ndirect\n0.499999 0.500009 0.999993 Mn\n0.499997 0.499990 0.500004 Mn\n0.499996 0.999983 0.000015 Mn\n0.999998 0.499997 0.500000 Mn\n0.999999 0.500006 0.999996 Mn\n0.999984 0.999980 0.500011 Mn\n0.000003 0.999996 0.000013 Ga\n0.499999 0.000000 0.499991 Ga\n0.749969 0.499977 0.750035 C\n0.250055 0.500063 0.249943 C\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Mn",
"Ga",
"C"
],
"chemical_system": "C-Ga-Mn",
"density": 7.2303633879073015,
"density_atomic": 0.0883038905674745,
"volume": 113.24529344897698,
"volume_molar": 6.819790975572452,
"formula_full": "Mn6 Ga2 C2",
"formula_reduced": "Mn3GaC",
"formula_anonymous": "ABC3",
"energy": -80.68692409,
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"updated_at": "2021-11-28T01:37:13.331000Z",
"spacegroup": 221
},
{
"id": "mp-759160",
"created_at": "2022-09-04T14:45:56.675517Z",
"structure_string": "Li12 Fe12 Si6 O36\n1.0\n0.000000 11.089991 11.148695\n3.375542 0.000000 11.148695\n3.375542 11.089991 0.000000\nLi Fe Si O\n12 12 6 36\ndirect\n0.993916 0.506084 0.993916 Li\n0.664310 0.835690 0.664310 Li\n0.449267 0.912974 0.093123 Li\n0.071462 0.216396 0.784108 Li\n0.033604 0.178538 0.321966 Li\n0.337026 0.800733 0.705364 Li\n0.743916 0.256084 0.743916 Li\n0.414310 0.585690 0.414310 Li\n0.705364 0.156877 0.337026 Li\n0.321966 0.465892 0.033604 Li\n0.784108 0.928034 0.071462 Li\n0.093123 0.544636 0.449267 Li\n0.151082 0.348918 0.151082 Fe\n0.490901 0.009099 0.490901 Fe\n0.955684 0.429692 0.579176 Fe\n0.563369 0.723615 0.287224 Fe\n0.526385 0.686631 0.824208 Fe\n0.820308 0.294316 0.214552 Fe\n0.901082 0.098918 0.901082 Fe\n0.240901 0.759099 0.240901 Fe\n0.214552 0.670824 0.820308 Fe\n0.824208 0.962776 0.526385 Fe\n0.287224 0.425792 0.563369 Fe\n0.579176 0.035448 0.955683 Fe\n0.872668 0.627332 0.872668 Si\n0.229405 0.105518 0.912433 Si\n0.144482 0.020595 0.497357 Si\n0.622668 0.377332 0.622668 Si\n0.497357 0.337567 0.144482 Si\n0.912433 0.752643 0.229405 Si\n0.974091 0.519767 0.429883 O\n0.268760 0.194362 0.797640 O\n0.031659 0.466390 0.631162 O\n0.847525 0.537433 0.991351 O\n0.380346 0.986000 0.499524 O\n0.079609 0.263269 0.150016 O\n0.662644 0.645933 0.831325 O\n0.467492 0.853104 0.751319 O\n0.132661 0.145845 0.410733 O\n0.104155 0.117339 0.939239 O\n0.396896 0.782508 0.321915 O\n0.604067 0.587356 0.389901 O\n0.986731 0.170391 0.742893 O\n0.264000 0.869654 0.115870 O\n0.712567 0.402475 0.626309 O\n0.783610 0.218341 0.379211 O\n0.055638 0.981240 0.510762 O\n0.730233 0.275909 0.173741 O\n0.173741 0.820117 0.730233 O\n0.510762 0.452360 0.055638 O\n0.379211 0.618838 0.783610 O\n0.626309 0.258649 0.712567 O\n0.115870 0.750476 0.264000 O\n0.742893 0.099984 0.986731 O\n0.389901 0.418675 0.604067 O\n0.321915 0.498681 0.396896 O\n0.939239 0.839267 0.104155 O\n0.410733 0.310761 0.132661 O\n0.751319 0.928085 0.467492 O\n0.831325 0.860099 0.662644 O\n0.150016 0.507107 0.079609 O\n0.499524 0.134130 0.380346 O\n0.991351 0.623691 0.847525 O\n0.631162 0.870789 0.031659 O\n0.797640 0.739238 0.268760 O\n0.429883 0.076259 0.974091 O\n",
"nsites": 66,
"nelements": 4,
"elements": [
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"Fe",
"Si",
"O"
],
"chemical_system": "Fe-Li-O-Si",
"density": 2.9799567631144317,
"density_atomic": 0.07907062938584102,
"volume": 834.6967832763762,
"volume_molar": 7.616153819408411,
"formula_full": "Li12 Fe12 Si6 O36",
"formula_reduced": "Li2Fe2SiO6",
"formula_anonymous": "AB2C2D6",
"energy": -483.49539319,
"energy_per_atom": -7.3256877756060605,
"energy_above_hull": null,
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"energy_uncorrected": -431.69139319,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:37:07.891000Z",
"spacegroup": 43
},
{
"id": "mp-1209897",
"created_at": "2022-09-04T14:45:56.687766Z",
"structure_string": "Ni2 Pt6 O12\n1.0\n3.203634 0.000000 0.000000\n0.000000 7.197795 0.000000\n0.000000 0.000000 9.984098\nNi Pt O\n2 6 12\ndirect\n0.000000 0.000000 0.000000 Ni\n0.000000 0.500000 0.500000 Ni\n0.000000 0.000000 0.500000 Pt\n0.000000 0.500000 0.000000 Pt\n0.500000 0.244152 0.246349 Pt\n0.500000 0.755848 0.753651 Pt\n0.500000 0.255848 0.746349 Pt\n0.500000 0.744152 0.253651 Pt\n0.500000 0.993285 0.145859 O\n0.500000 0.006715 0.854141 O\n0.500000 0.506715 0.645859 O\n0.500000 0.493285 0.354141 O\n0.000000 0.204474 0.368146 O\n0.000000 0.795526 0.631854 O\n0.000000 0.295526 0.868146 O\n0.000000 0.704474 0.131854 O\n0.000000 0.282438 0.121848 O\n0.000000 0.717562 0.878152 O\n0.000000 0.217562 0.621848 O\n0.000000 0.782438 0.378152 O\n",
"nsites": 20,
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"elements": [
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"Pt",
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],
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"density": 10.673957077790343,
"density_atomic": 0.08687179452609048,
"volume": 230.22432204958466,
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"formula_full": "Ni2 Pt6 O12",
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"formula_anonymous": "AB3C6",
"energy": -127.00814688,
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"updated_at": "2021-11-28T01:37:12.803000Z",
"spacegroup": 55
},
{
"id": "mp-1193552",
"created_at": "2022-09-04T14:45:56.801706Z",
"structure_string": "Ni2 H8 N4 O16\n1.0\n5.912025 0.000000 -0.092165\n0.000000 6.253989 0.000000\n-0.004851 0.000000 8.559188\nNi H N O\n2 8 4 16\ndirect\n0.000000 0.500000 0.000000 Ni\n0.000000 0.000000 0.500000 Ni\n0.395924 0.699982 0.997796 H\n0.604076 0.199982 0.502204 H\n0.604076 0.300018 0.002204 H\n0.395924 0.800018 0.497796 H\n0.232370 0.803142 0.116582 H\n0.767630 0.303142 0.383418 H\n0.767630 0.196858 0.883418 H\n0.232370 0.696858 0.616582 H\n0.238299 0.169829 0.795217 N\n0.761701 0.669829 0.704783 N\n0.761701 0.830171 0.204783 N\n0.238299 0.330171 0.295217 N\n0.047586 0.135947 0.728041 O\n0.952414 0.635947 0.771959 O\n0.952414 0.864053 0.271959 O\n0.047586 0.364053 0.228041 O\n0.416350 0.092164 0.747106 O\n0.583650 0.592164 0.752894 O\n0.583650 0.907836 0.252894 O\n0.416350 0.407836 0.247106 O\n0.243504 0.288464 0.918150 O\n0.756496 0.788464 0.581850 O\n0.756496 0.711536 0.081850 O\n0.243504 0.211536 0.418150 O\n0.236631 0.736896 0.012792 O\n0.763369 0.236896 0.487208 O\n0.763369 0.263104 0.987208 O\n0.236631 0.763104 0.512792 O\n",
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"N",
"O"
],
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"density_atomic": 0.09479799486308728,
"volume": 316.46238977235464,
"volume_molar": 6.352603521517014,
"formula_full": "Ni2 H8 N4 O16",
"formula_reduced": "NiH4(NO4)2",
"formula_anonymous": "AB2C4D8",
"energy": -183.08244951,
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"spacegroup": 14
},
{
"id": "mp-1277589",
"created_at": "2022-09-04T14:45:56.675257Z",
"structure_string": "Li4 Ti2 Fe6 O16\n1.0\n-2.985447 1.751483 4.884636\n3.019890 -5.198529 0.001820\n8.961040 5.141052 0.042375\nLi Ti Fe O\n4 2 6 16\ndirect\n0.116128 0.069233 0.188501 Li\n0.123871 0.559945 0.688777 Li\n0.876005 0.440176 0.311237 Li\n0.883947 0.930543 0.811405 Li\n0.506511 0.228336 0.750091 Ti\n0.494134 0.772082 0.250038 Ti\n0.499937 0.999779 0.999900 Fe\n0.000124 0.000245 0.500109 Fe\n0.000141 0.499900 0.000151 Fe\n0.499592 0.000004 0.499882 Fe\n0.499989 0.499820 0.000015 Fe\n0.499881 0.500177 0.499973 Fe\n0.270862 0.145947 0.396506 O\n0.253178 0.628513 0.896531 O\n0.746779 0.371049 0.103450 O\n0.728814 0.854164 0.603486 O\n0.718831 0.351784 0.624376 O\n0.708903 0.849666 0.125131 O\n0.261907 0.906240 0.624081 O\n0.244277 0.410164 0.116407 O\n0.279666 0.366851 0.618626 O\n0.267620 0.869436 0.125596 O\n0.732466 0.130340 0.874320 O\n0.720285 0.633438 0.381394 O\n0.755897 0.589657 0.883713 O\n0.737937 0.093940 0.375916 O\n0.291253 0.150146 0.874840 O\n0.281065 0.648424 0.375546 O\n",
"nsites": 28,
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"volume": 303.872995646103,
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"formula_full": "Li4 Ti2 Fe6 O16",
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"energy": -213.67124225,
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"spacegroup": 2
},
{
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}