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"results": [
{
"id": "mp-707833",
"created_at": "2022-09-04T14:47:11.626192Z",
"structure_string": "H4 Ru24 C64 N4 O64\n1.0\n10.355049 0.000000 0.000000\n0.000000 15.484178 0.000000\n0.000000 2.418189 16.272299\nH Ru C N O\n4 24 64 4 64\ndirect\n0.300861 0.221285 0.640392 H\n0.199139 0.721285 0.140392 H\n0.699139 0.778715 0.359608 H\n0.800861 0.278715 0.859608 H\n0.300976 0.136844 0.574305 Ru\n0.199024 0.636844 0.074305 Ru\n0.699024 0.863156 0.425695 Ru\n0.800976 0.363156 0.925695 Ru\n0.473390 0.286104 0.505849 Ru\n0.026610 0.786104 0.005849 Ru\n0.526610 0.713896 0.494151 Ru\n0.973390 0.213896 0.994151 Ru\n0.228927 0.321084 0.588220 Ru\n0.271073 0.821084 0.088220 Ru\n0.771073 0.678916 0.411780 Ru\n0.728927 0.178916 0.911780 Ru\n0.330498 0.189200 0.389759 Ru\n0.169502 0.689200 0.889759 Ru\n0.669502 0.810800 0.610241 Ru\n0.830498 0.310800 0.110241 Ru\n0.088613 0.220661 0.479022 Ru\n0.411387 0.720661 0.979022 Ru\n0.911387 0.779339 0.520978 Ru\n0.588613 0.279339 0.020978 Ru\n0.271869 0.364368 0.405499 Ru\n0.228131 0.864368 0.905499 Ru\n0.728131 0.635632 0.594501 Ru\n0.771869 0.135632 0.094501 Ru\n0.282311 0.251226 0.489538 C\n0.217689 0.751226 0.989538 C\n0.717689 0.748774 0.510462 C\n0.782311 0.248774 0.010462 C\n0.191615 0.069886 0.656846 C\n0.308385 0.569886 0.156846 C\n0.808385 0.930114 0.343154 C\n0.691615 0.430114 0.843154 C\n0.315750 0.038432 0.514379 C\n0.184250 0.538432 0.014379 C\n0.684250 0.961568 0.485621 C\n0.815750 0.461568 0.985621 C\n0.465769 0.113184 0.627339 C\n0.034231 0.613184 0.127339 C\n0.534231 0.886816 0.372661 C\n0.965769 0.386816 0.872661 C\n0.624273 0.249789 0.456969 C\n0.875727 0.749789 0.956969 C\n0.375727 0.750211 0.543031 C\n0.124273 0.250211 0.043031 C\n0.580307 0.324033 0.587452 C\n0.919693 0.824033 0.087452 C\n0.419693 0.675967 0.412548 C\n0.080307 0.175967 0.912548 C\n0.460627 0.402620 0.430054 C\n0.039373 0.902620 0.930054 C\n0.539373 0.597380 0.569946 C\n0.960627 0.097380 0.069946 C\n0.077759 0.309309 0.657205 C\n0.422241 0.809309 0.157205 C\n0.922241 0.690691 0.342795 C\n0.577759 0.190691 0.842795 C\n0.182262 0.439135 0.542130 C\n0.317738 0.939135 0.042130 C\n0.817738 0.560865 0.457870 C\n0.682262 0.060865 0.957870 C\n0.334739 0.364535 0.670133 C\n0.165261 0.864535 0.170133 C\n0.665261 0.635465 0.329867 C\n0.834739 0.135465 0.829867 C\n0.241473 0.131158 0.313180 C\n0.258527 0.631158 0.813180 C\n0.758527 0.868842 0.686820 C\n0.741473 0.368842 0.186820 C\n0.482923 0.142717 0.350781 C\n0.017077 0.642717 0.850781 C\n0.517077 0.857283 0.649219 C\n0.982923 0.357283 0.149219 C\n0.336666 0.303250 0.309103 C\n0.163334 0.803250 0.809103 C\n0.663334 0.696750 0.690897 C\n0.836666 0.196750 0.190897 C\n0.036911 0.120024 0.434229 C\n0.463089 0.620024 0.934229 C\n0.963089 0.879976 0.565771 C\n0.536911 0.379976 0.065771 C\n0.949362 0.198250 0.555371 C\n0.550638 0.698250 0.055371 C\n0.050638 0.801750 0.444629 C\n0.449362 0.301750 0.944629 C\n0.997849 0.304453 0.402172 C\n0.502151 0.804453 0.902172 C\n0.002151 0.695547 0.597828 C\n0.497849 0.195547 0.097828 C\n0.198598 0.459959 0.350190 N\n0.301402 0.959959 0.850190 N\n0.801402 0.540041 0.649810 N\n0.698598 0.040041 0.149810 N\n0.127550 0.032070 0.707410 O\n0.372450 0.532070 0.207410 O\n0.872450 0.967930 0.292590 O\n0.627550 0.467930 0.792590 O\n0.325644 0.970679 0.492102 O\n0.174356 0.470679 0.992102 O\n0.674356 0.029321 0.507898 O\n0.825644 0.529321 0.007898 O\n0.558978 0.091351 0.663648 O\n0.941022 0.591351 0.163648 O\n0.441022 0.908649 0.336352 O\n0.058978 0.408649 0.836352 O\n0.719793 0.230021 0.427336 O\n0.780207 0.730021 0.927336 O\n0.280207 0.769979 0.572664 O\n0.219793 0.269979 0.072664 O\n0.648082 0.345512 0.637060 O\n0.851918 0.845512 0.137060 O\n0.351918 0.654488 0.362940 O\n0.148082 0.154488 0.862940 O\n0.524520 0.465140 0.408561 O\n0.975480 0.965140 0.908561 O\n0.475480 0.534860 0.591439 O\n0.024520 0.034860 0.091439 O\n0.990002 0.304486 0.701203 O\n0.509998 0.804486 0.201203 O\n0.009998 0.695514 0.298797 O\n0.490002 0.195514 0.798797 O\n0.150882 0.512033 0.528187 O\n0.349118 0.012033 0.028187 O\n0.849118 0.487967 0.471813 O\n0.650882 0.987967 0.971813 O\n0.390955 0.388506 0.723131 O\n0.109045 0.888506 0.223131 O\n0.609045 0.611494 0.276869 O\n0.890955 0.111494 0.776869 O\n0.188134 0.098596 0.263608 O\n0.311866 0.598596 0.763608 O\n0.811866 0.901404 0.736392 O\n0.688134 0.401404 0.236392 O\n0.574012 0.112341 0.324646 O\n0.925988 0.612341 0.824646 O\n0.425988 0.887659 0.675354 O\n0.074012 0.387659 0.175354 O\n0.363709 0.326390 0.239436 O\n0.136291 0.826390 0.739436 O\n0.636291 0.673610 0.760564 O\n0.863709 0.173610 0.260564 O\n0.998168 0.056427 0.413385 O\n0.501832 0.556427 0.913385 O\n0.001832 0.943573 0.586615 O\n0.498168 0.443573 0.086615 O\n0.861233 0.181021 0.598097 O\n0.638767 0.681021 0.098097 O\n0.138767 0.818979 0.401903 O\n0.361233 0.318979 0.901903 O\n0.933158 0.348851 0.355872 O\n0.566842 0.848851 0.855872 O\n0.066842 0.651149 0.644128 O\n0.433158 0.151149 0.144128 O\n0.128949 0.516784 0.322408 O\n0.371051 0.016784 0.822408 O\n0.871051 0.483216 0.677592 O\n0.628949 0.983216 0.177592 O\n",
"nsites": 160,
"nelements": 5,
"elements": [
"H",
"Ru",
"C",
"N",
"O"
],
"chemical_system": "C-H-N-O-Ru",
"density": 2.722950379080998,
"density_atomic": 0.061324039325298785,
"volume": 2609.0910148835087,
"volume_molar": 9.82019584204984,
"formula_full": "H4 Ru24 C64 N4 O64",
"formula_reduced": "HRu6C16NO16",
"formula_anonymous": "ABC6D16E16",
"energy": -1311.11190604,
"energy_per_atom": -8.19444941275,
"energy_above_hull": null,
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"energy_uncorrected": -1265.69990604,
"band_gap": 2.0175,
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"total_magnetization": 0.0040939,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:01.924000Z",
"spacegroup": 14
},
{
"id": "mp-1176626",
"created_at": "2022-09-04T14:41:15.665457Z",
"structure_string": "Li2 Mn2 F8\n1.0\n0.000000 4.259285 0.000000\n-6.212440 2.129643 -0.111201\n-1.888720 0.000000 6.321548\nLi Mn F\n2 2 8\ndirect\n0.095667 0.808666 0.220396 Li\n0.904333 0.191334 0.779604 Li\n0.201688 0.596623 0.803750 Mn\n0.798312 0.403377 0.196250 Mn\n0.064640 0.870721 0.866735 F\n0.138904 0.722193 0.519399 F\n0.734047 0.531907 0.880930 F\n0.653110 0.693780 0.221392 F\n0.346890 0.306220 0.778608 F\n0.265953 0.468093 0.119070 F\n0.861096 0.277807 0.480601 F\n0.935360 0.129279 0.133265 F\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Li",
"Mn",
"F"
],
"chemical_system": "F-Li-Mn",
"density": 2.722817157070789,
"density_atomic": 0.07135796952464277,
"volume": 168.1662199742934,
"volume_molar": 8.439338731352654,
"formula_full": "Li2 Mn2 F8",
"formula_reduced": "LiMnF4",
"formula_anonymous": "ABC4",
"energy": -72.05601847999999,
"energy_per_atom": -6.004668206666666,
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"updated_at": "2021-11-28T01:35:25.209000Z",
"spacegroup": 12
},
{
"id": "mp-755819",
"created_at": "2022-09-04T14:45:02.491473Z",
"structure_string": "Li8 Fe4 P4 C4 O28\n1.0\n0.493276 5.087032 6.469380\n-0.492324 -5.088341 6.470341\n7.847718 -4.948579 0.001073\nLi Fe P C O\n8 4 4 4 28\ndirect\n0.566214 0.678308 0.098304 Li\n0.066201 0.178315 0.098292 Li\n0.928240 0.816231 0.901676 Li\n0.428244 0.316224 0.901670 Li\n0.504117 0.960185 0.272973 Li\n0.004096 0.460211 0.272966 Li\n0.210167 0.754147 0.727008 Li\n0.710170 0.254150 0.727010 Li\n0.442376 0.315242 0.329831 Fe\n0.065223 0.192312 0.670176 Fe\n0.942392 0.815232 0.329859 Fe\n0.565221 0.692317 0.670172 Fe\n0.703148 0.549012 0.416907 P\n0.203149 0.049019 0.416904 P\n0.799042 0.953170 0.583076 P\n0.299044 0.453163 0.583070 P\n0.735233 0.013248 0.047540 C\n0.235221 0.513259 0.047522 C\n0.763299 0.485257 0.952483 C\n0.263306 0.985248 0.952485 C\n0.880014 0.882850 0.074745 O\n0.380004 0.382862 0.074726 O\n0.632814 0.629967 0.925258 O\n0.132818 0.129962 0.925258 O\n0.384360 0.891016 0.089597 O\n0.884352 0.391023 0.089598 O\n0.140990 0.634367 0.910434 O\n0.641008 0.134350 0.910452 O\n0.699381 0.010686 0.177240 O\n0.199373 0.510692 0.177226 O\n0.760892 0.449476 0.822794 O\n0.260893 0.949471 0.822792 O\n0.579620 0.484001 0.303136 O\n0.079626 0.984001 0.303136 O\n0.733640 0.829971 0.696748 O\n0.233644 0.329958 0.696748 O\n0.796875 0.639308 0.309219 O\n0.296880 0.139312 0.309209 O\n0.889641 0.046581 0.690886 O\n0.389641 0.546580 0.690876 O\n0.644194 0.085869 0.427562 O\n0.144198 0.585862 0.427562 O\n0.835595 0.393967 0.572392 O\n0.335593 0.893982 0.572387 O\n0.589605 0.693354 0.461117 O\n0.089600 0.193363 0.461108 O\n0.943338 0.839474 0.538939 O\n0.443333 0.339469 0.538931 O\n",
"nsites": 48,
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"elements": [
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"Fe",
"P",
"C",
"O"
],
"chemical_system": "C-Fe-Li-O-P",
"density": 2.7226392197411706,
"density_atomic": 0.08755987579419153,
"volume": 548.1963006985465,
"volume_molar": 6.877740181079027,
"formula_full": "Li8 Fe4 P4 C4 O28",
"formula_reduced": "Li2FePCO7",
"formula_anonymous": "ABCD2E7",
"energy": -356.17899695,
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"updated_at": "2021-11-28T01:36:53.741000Z",
"spacegroup": 4
},
{
"id": "mp-1326495",
"created_at": "2022-09-04T14:41:29.390664Z",
"structure_string": "Li2 V2 Si6 O16\n1.0\n7.232754 0.000000 0.000000\n-1.050930 7.317311 0.000000\n-2.476984 -3.788622 6.226071\nLi V Si O\n2 2 6 16\ndirect\n0.144627 0.024489 0.248679 Li\n0.855373 0.975511 0.751321 Li\n0.805578 0.316308 0.835657 V\n0.194422 0.683692 0.164343 V\n0.715450 0.211662 0.222099 Si\n0.627100 0.772764 0.456488 Si\n0.742075 0.651237 0.175302 Si\n0.257925 0.348763 0.824698 Si\n0.372900 0.227236 0.543512 Si\n0.284550 0.788338 0.777901 Si\n0.863899 0.172103 0.137168 O\n0.720730 0.691977 0.349057 O\n0.477227 0.268734 0.039227 O\n0.374734 0.815196 0.326245 O\n0.924019 0.774569 0.109538 O\n0.723186 0.996668 0.441895 O\n0.790583 0.396147 0.286681 O\n0.710788 0.602017 0.709912 O\n0.289212 0.397983 0.290088 O\n0.209417 0.603853 0.713319 O\n0.276814 0.003332 0.558105 O\n0.075981 0.225431 0.890462 O\n0.625266 0.184804 0.673755 O\n0.522773 0.731266 0.960773 O\n0.279270 0.308023 0.650943 O\n0.136101 0.827897 0.862832 O\n",
"nsites": 26,
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"elements": [
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"V",
"Si",
"O"
],
"chemical_system": "Li-O-Si-V",
"density": 2.7226347748433875,
"density_atomic": 0.07890491768608751,
"volume": 329.51051420441837,
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"formula_full": "Li2 V2 Si6 O16",
"formula_reduced": "LiVSi3O8",
"formula_anonymous": "ABC3D8",
"energy": -107.33180556,
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"updated_at": "2021-11-28T01:35:30.478000Z",
"spacegroup": 2
},
{
"id": "mp-787625",
"created_at": "2022-09-04T14:47:04.161748Z",
"structure_string": "Li4 Fe8 F28\n1.0\n7.570146 0.000000 0.000000\n0.000000 8.015653 0.000000\n0.000000 0.000000 10.116385\nLi Fe F\n4 8 28\ndirect\n0.369633 0.613916 0.142622 Li\n0.869633 0.113916 0.357378 Li\n0.130367 0.613916 0.642622 Li\n0.630367 0.113916 0.857378 Li\n0.954052 0.784966 0.101993 Fe\n0.317896 0.042953 0.119272 Fe\n0.817896 0.542953 0.380728 Fe\n0.454052 0.284966 0.398007 Fe\n0.545948 0.784966 0.601993 Fe\n0.182104 0.042953 0.619272 Fe\n0.682104 0.542953 0.880728 Fe\n0.045948 0.284966 0.898007 Fe\n0.802447 0.752098 0.955435 F\n0.138496 0.926684 0.016652 F\n0.120063 0.618033 0.120171 F\n0.523313 0.092341 0.028524 F\n0.942847 0.953613 0.228405 F\n0.889548 0.342858 0.305772 F\n0.786880 0.652136 0.212786 F\n0.286880 0.152136 0.287214 F\n0.389548 0.842858 0.194228 F\n0.442847 0.453613 0.271595 F\n0.023313 0.592341 0.471476 F\n0.620063 0.118033 0.379829 F\n0.638496 0.426684 0.483348 F\n0.302447 0.252098 0.544565 F\n0.697553 0.752098 0.455435 F\n0.361504 0.926684 0.516652 F\n0.379937 0.618033 0.620171 F\n0.976687 0.092341 0.528524 F\n0.557153 0.953613 0.728405 F\n0.610452 0.342858 0.805772 F\n0.713120 0.652136 0.712786 F\n0.213120 0.152136 0.787214 F\n0.110452 0.842858 0.694228 F\n0.057153 0.453613 0.771595 F\n0.476687 0.592341 0.971476 F\n0.879937 0.118033 0.879829 F\n0.861504 0.426684 0.983348 F\n0.197553 0.252098 0.044565 F\n",
"nsites": 40,
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"elements": [
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"F"
],
"chemical_system": "F-Fe-Li",
"density": 2.722609951610458,
"density_atomic": 0.06516156085181726,
"volume": 613.8588375892849,
"volume_molar": 9.241860816831633,
"formula_full": "Li4 Fe8 F28",
"formula_reduced": "LiFe2F7",
"formula_anonymous": "AB2C7",
"energy": -235.47706639,
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"updated_at": "2021-11-28T01:37:51.611000Z",
"spacegroup": 33
},
{
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"id": "mp-720808",
"created_at": "2022-09-04T14:42:17.024898Z",
"structure_string": "H4 Ru12 C34 O34\n1.0\n8.230684 0.000000 0.000000\n-3.704505 10.531578 0.000000\n-2.189920 -1.766118 15.264485\nH Ru C O\n4 12 34 34\ndirect\n0.420234 0.724344 0.761527 H\n0.579766 0.275656 0.238473 H\n0.160280 0.702091 0.633876 H\n0.839720 0.297909 0.366124 H\n0.295256 0.750850 0.848061 Ru\n0.704744 0.249150 0.151939 Ru\n0.037102 0.497872 0.790441 Ru\n0.962898 0.502128 0.209559 Ru\n0.260400 0.979506 0.781421 Ru\n0.739600 0.020494 0.218579 Ru\n0.016866 0.723841 0.710972 Ru\n0.983134 0.276159 0.289028 Ru\n0.389082 0.837001 0.672467 Ru\n0.610918 0.162999 0.327533 Ru\n0.272336 0.583909 0.677685 Ru\n0.727664 0.416091 0.322315 Ru\n0.161427 0.760890 0.936241 C\n0.838573 0.239110 0.063759 C\n0.492800 0.892055 0.906529 C\n0.507200 0.107945 0.093471 C\n0.400705 0.641099 0.906271 C\n0.599295 0.358901 0.093729 C\n0.864443 0.356493 0.720079 C\n0.135557 0.643507 0.279921 C\n0.139824 0.387170 0.843655 C\n0.860176 0.612830 0.156345 C\n0.894099 0.496875 0.876714 C\n0.105901 0.503125 0.123286 C\n0.192851 0.087118 0.706005 C\n0.807149 0.912882 0.293995 C\n0.461592 0.119275 0.831338 C\n0.538408 0.880725 0.168662 C\n0.124578 0.009535 0.864530 C\n0.875422 0.990465 0.135470 C\n0.840213 0.577339 0.642003 C\n0.159787 0.422661 0.357997 C\n0.871604 0.742512 0.791466 C\n0.128396 0.257488 0.208534 C\n0.958581 0.834407 0.630188 C\n0.041419 0.165593 0.369812 C\n0.615582 0.952160 0.709920 C\n0.384418 0.047840 0.290080 C\n0.354602 0.938529 0.584538 C\n0.645398 0.061471 0.415462 C\n0.452402 0.706065 0.595039 C\n0.547598 0.293935 0.404961 C\n0.133238 0.448695 0.594176 C\n0.866762 0.551305 0.405824 C\n0.403857 0.484472 0.715403 C\n0.596143 0.515528 0.284597 C\n0.087356 0.765724 0.993795 O\n0.912644 0.234276 0.006205 O\n0.616652 0.960344 0.952917 O\n0.383348 0.039656 0.047083 O\n0.483717 0.589570 0.944515 O\n0.516283 0.410430 0.055485 O\n0.757611 0.269050 0.678009 O\n0.242389 0.730950 0.321991 O\n0.200242 0.316185 0.874476 O\n0.799758 0.683815 0.125524 O\n0.807923 0.492137 0.930258 O\n0.192077 0.507863 0.069742 O\n0.152966 0.157761 0.663106 O\n0.847034 0.842239 0.336894 O\n0.581216 0.208172 0.862376 O\n0.418784 0.791828 0.137624 O\n0.042361 0.032871 0.913354 O\n0.957639 0.967129 0.086646 O\n0.726053 0.502097 0.593872 O\n0.273947 0.497903 0.406128 O\n0.773433 0.750824 0.836556 O\n0.226567 0.249176 0.163444 O\n0.908170 0.887039 0.576177 O\n0.091830 0.112961 0.423823 O\n0.758252 0.020589 0.735046 O\n0.241748 0.979411 0.264954 O\n0.331822 0.999396 0.529062 O\n0.668178 0.000604 0.470938 O\n0.530981 0.691426 0.540726 O\n0.469019 0.308574 0.459274 O\n0.042814 0.363515 0.543184 O\n0.957186 0.636485 0.456816 O\n0.486771 0.422914 0.740701 O\n0.513229 0.577086 0.259299 O\n",
"nsites": 84,
"nelements": 4,
"elements": [
"H",
"Ru",
"C",
"O"
],
"chemical_system": "C-H-O-Ru",
"density": 2.7223264021970066,
"density_atomic": 0.0634845072134873,
"volume": 1323.1574708065807,
"volume_molar": 9.486000639098595,
"formula_full": "H4 Ru12 C34 O34",
"formula_reduced": "H2Ru6(CO)17",
"formula_anonymous": "A2B6C17D17",
"energy": -679.86562681,
"energy_per_atom": -8.093638414404762,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -656.50762681,
"band_gap": 1.5791,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0087825,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:43.037000Z",
"spacegroup": 2
}
]
}