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{
"id": "mp-707339",
"created_at": "2022-09-04T14:47:15.744711Z",
"structure_string": "As4 H24 N4 O16\n1.0\n7.750347 0.000000 0.000000\n0.000000 8.059436 0.000000\n0.000000 0.000000 8.510602\nAs H N O\n4 24 4 16\ndirect\n0.709108 0.214200 0.240109 As\n0.290892 0.714200 0.259891 As\n0.209108 0.285800 0.759891 As\n0.790892 0.785800 0.740109 As\n0.754086 0.722887 0.403087 H\n0.787641 0.137122 0.753339 H\n0.663547 0.660510 0.231817 H\n0.626521 0.283715 0.733729 H\n0.581425 0.839883 0.932399 H\n0.569833 0.430255 0.368816 H\n0.430167 0.930255 0.131184 H\n0.418575 0.339883 0.567601 H\n0.373479 0.783715 0.766271 H\n0.336453 0.160510 0.268183 H\n0.212359 0.637122 0.746661 H\n0.245914 0.222887 0.096913 H\n0.254086 0.777113 0.596913 H\n0.287641 0.362878 0.246661 H\n0.163547 0.839490 0.768183 H\n0.126521 0.216285 0.266271 H\n0.081425 0.660117 0.067601 H\n0.069833 0.069745 0.631184 H\n0.930167 0.569745 0.868816 H\n0.918575 0.160117 0.432399 H\n0.873479 0.716285 0.233729 H\n0.836453 0.339490 0.731817 H\n0.712359 0.862878 0.253339 H\n0.745914 0.277113 0.903087 H\n0.747826 0.258558 0.778837 N\n0.252174 0.758558 0.721163 N\n0.247826 0.241442 0.221163 N\n0.752174 0.741442 0.278837 N\n0.746285 0.663713 0.587230 O\n0.632130 0.328200 0.406034 O\n0.582778 0.045222 0.214009 O\n0.592918 0.865999 0.820221 O\n0.407082 0.365999 0.679779 O\n0.417222 0.545222 0.285991 O\n0.367870 0.828200 0.093966 O\n0.253715 0.163713 0.912770 O\n0.246285 0.836287 0.412770 O\n0.132130 0.171800 0.593966 O\n0.082778 0.454778 0.785991 O\n0.092918 0.634001 0.179779 O\n0.907082 0.134001 0.320221 O\n0.917222 0.954778 0.714009 O\n0.867870 0.671800 0.906034 O\n0.753715 0.336287 0.087230 O\n",
"nsites": 48,
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"As",
"H",
"N",
"O"
],
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"volume": 531.6013550449508,
"volume_molar": 6.669537892265479,
"formula_full": "As4 H24 N4 O16",
"formula_reduced": "AsH6NO4",
"formula_anonymous": "ABC4D6",
"energy": -265.93648875,
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"spacegroup": 19
},
{
"id": "mp-1203073",
"created_at": "2022-09-04T14:47:16.002994Z",
"structure_string": "Hf12 Cr12 Ga24\n1.0\n8.541692 0.000000 0.000000\n0.000000 9.091255 0.000000\n0.000000 0.000000 9.991768\nHf Cr Ga\n12 12 24\ndirect\n0.474177 0.165800 0.952313 Hf\n0.025823 0.334200 0.452313 Hf\n0.974177 0.834200 0.047687 Hf\n0.525823 0.665800 0.547687 Hf\n0.525823 0.834200 0.047687 Hf\n0.974177 0.665800 0.547687 Hf\n0.025823 0.165800 0.952313 Hf\n0.474177 0.334200 0.452313 Hf\n0.250000 0.164445 0.679788 Hf\n0.250000 0.335555 0.179788 Hf\n0.750000 0.835555 0.320212 Hf\n0.750000 0.664445 0.820212 Hf\n0.500041 0.424952 0.756506 Cr\n0.999959 0.075048 0.256506 Cr\n0.000041 0.575048 0.243494 Cr\n0.499959 0.924952 0.743494 Cr\n0.499959 0.575048 0.243494 Cr\n0.000041 0.924952 0.743494 Cr\n0.999959 0.424952 0.756506 Cr\n0.500041 0.075048 0.256506 Cr\n0.000000 0.000000 0.500000 Cr\n0.500000 0.500000 0.000000 Cr\n0.500000 0.000000 0.500000 Cr\n0.000000 0.500000 0.000000 Cr\n0.924528 0.178073 0.679986 Ga\n0.575472 0.321927 0.179986 Ga\n0.424528 0.821927 0.320014 Ga\n0.075472 0.678073 0.820014 Ga\n0.075472 0.821927 0.320014 Ga\n0.424528 0.678073 0.820014 Ga\n0.575472 0.178073 0.679986 Ga\n0.924528 0.321927 0.179986 Ga\n0.250000 0.567675 0.380583 Ga\n0.250000 0.932325 0.880583 Ga\n0.750000 0.432325 0.619417 Ga\n0.750000 0.067675 0.119417 Ga\n0.250000 0.487748 0.628749 Ga\n0.250000 0.012252 0.128749 Ga\n0.750000 0.512252 0.371251 Ga\n0.750000 0.987748 0.871251 Ga\n0.250000 0.642545 0.093272 Ga\n0.250000 0.857455 0.593272 Ga\n0.750000 0.357455 0.906728 Ga\n0.750000 0.142545 0.406728 Ga\n0.250000 0.384918 0.896716 Ga\n0.250000 0.115082 0.396716 Ga\n0.750000 0.615082 0.103284 Ga\n0.750000 0.884918 0.603284 Ga\n",
"nsites": 48,
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"elements": [
"Hf",
"Cr",
"Ga"
],
"chemical_system": "Cr-Ga-Hf",
"density": 9.500408356292004,
"density_atomic": 0.06186302450513724,
"volume": 775.9077475433484,
"volume_molar": 9.73463681766789,
"formula_full": "Hf12 Cr12 Ga24",
"formula_reduced": "HfCrGa2",
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"spacegroup": 62
},
{
"id": "mp-775378",
"created_at": "2022-09-04T14:47:20.857071Z",
"structure_string": "Li8 Mn3 Fe5 B8 O24\n1.0\n6.004600 0.020767 -0.031345\n0.034267 5.234385 0.041645\n-2.162791 -0.283088 16.090609\nLi Mn Fe B O\n8 3 5 8 24\ndirect\n0.069717 0.847478 0.610713 Li\n0.431102 0.153774 0.887229 Li\n0.185005 0.650870 0.139532 Li\n0.314275 0.348496 0.361300 Li\n0.683868 0.652231 0.640607 Li\n0.809487 0.347582 0.857640 Li\n0.568886 0.847248 0.111174 Li\n0.930916 0.152258 0.388995 Li\n0.274223 0.669098 0.959361 Mn\n0.772437 0.669145 0.459525 Mn\n0.726624 0.327784 0.040615 Mn\n0.029929 0.164113 0.211709 Fe\n0.223227 0.323575 0.541288 Fe\n0.525166 0.167412 0.707913 Fe\n0.471882 0.825207 0.288121 Fe\n0.969010 0.828534 0.789702 Fe\n0.038499 0.331837 0.703547 B\n0.284521 0.830189 0.453721 B\n0.462166 0.672665 0.795878 B\n0.217205 0.168264 0.048759 B\n0.783573 0.831003 0.951468 B\n0.537993 0.326117 0.205750 B\n0.715745 0.168982 0.547812 B\n0.962983 0.672427 0.295974 B\n0.014805 0.594075 0.691963 O\n0.169189 0.188674 0.653743 O\n0.176223 0.706269 0.511777 O\n0.330772 0.287062 0.990617 O\n0.078560 0.794553 0.238420 O\n0.326010 0.818321 0.842505 O\n0.083926 0.315483 0.096391 O\n0.260160 0.092004 0.441373 O\n0.486112 0.413332 0.807386 O\n0.239915 0.908070 0.061535 O\n0.415219 0.687071 0.403894 O\n0.420574 0.207597 0.262392 O\n0.580604 0.799843 0.740279 O\n0.584277 0.317997 0.595709 O\n0.760982 0.090478 0.937985 O\n0.514566 0.588310 0.192570 O\n0.739881 0.908967 0.561274 O\n0.915576 0.684053 0.903225 O\n0.672042 0.181670 0.158084 O\n0.925870 0.209144 0.760430 O\n0.671408 0.711890 0.009859 O\n0.827383 0.287427 0.489014 O\n0.829968 0.818525 0.343248 O\n0.987540 0.412899 0.307995 O\n",
"nsites": 48,
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"elements": [
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"Mn",
"Fe",
"B",
"O"
],
"chemical_system": "B-Fe-Li-Mn-O",
"density": 3.1869263952411426,
"density_atomic": 0.09496732411197444,
"volume": 505.4370063476146,
"volume_molar": 6.341276661538226,
"formula_full": "Li8 Mn3 Fe5 B8 O24",
"formula_reduced": "Li8Mn3Fe5(BO3)8",
"formula_anonymous": "A3B5C8D8E24",
"energy": -372.18294639,
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"updated_at": "2021-11-28T01:38:06.499000Z",
"spacegroup": 1
},
{
"id": "mp-1204475",
"created_at": "2022-09-04T14:47:22.028350Z",
"structure_string": "Rb4 Cu8 H8 C12 N12 O4\n1.0\n-0.255687 0.000000 -7.805478\n0.000000 -8.356059 0.000000\n-12.143508 0.000000 0.867941\nRb Cu H C N O\n4 8 8 12 12 4\ndirect\n0.356293 0.059874 0.799372 Rb\n0.143707 0.559874 0.200628 Rb\n0.643707 0.940126 0.200628 Rb\n0.856293 0.440126 0.799372 Rb\n0.321586 0.216908 0.399004 Cu\n0.178414 0.716908 0.600996 Cu\n0.678414 0.783092 0.600996 Cu\n0.821586 0.283092 0.399004 Cu\n0.373114 0.607076 0.931704 Cu\n0.126886 0.107076 0.068296 Cu\n0.626886 0.392924 0.068296 Cu\n0.873114 0.892924 0.931704 Cu\n0.606411 0.220607 0.609832 H\n0.893589 0.720607 0.390168 H\n0.393589 0.779393 0.390168 H\n0.106411 0.279393 0.609832 H\n0.481203 0.357384 0.635978 H\n0.018797 0.857384 0.364022 H\n0.518797 0.642616 0.364022 H\n0.981203 0.142616 0.635978 H\n0.271244 0.022910 0.468326 C\n0.228756 0.522910 0.531674 C\n0.728756 0.977090 0.531674 C\n0.771244 0.477090 0.468326 C\n0.267662 0.413265 0.959933 C\n0.232338 0.913265 0.040067 C\n0.732338 0.586735 0.040067 C\n0.767662 0.086735 0.959933 C\n0.439269 0.274496 0.272511 C\n0.060731 0.774496 0.727489 C\n0.560731 0.725504 0.727489 C\n0.939269 0.225504 0.272511 C\n0.256914 0.403564 0.483959 N\n0.243086 0.903564 0.516041 N\n0.743086 0.596436 0.516041 N\n0.756914 0.096436 0.483959 N\n0.309882 0.796640 0.018399 N\n0.190118 0.296640 0.981601 N\n0.690118 0.203360 0.981601 N\n0.809882 0.703360 0.018399 N\n0.490856 0.682811 0.806422 N\n0.009144 0.182811 0.193578 N\n0.509144 0.317189 0.193578 N\n0.990856 0.817189 0.806422 N\n0.557608 0.278572 0.671517 O\n0.942392 0.778572 0.328483 O\n0.442392 0.721428 0.328483 O\n0.057608 0.221428 0.671517 O\n",
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"volume": 793.890830452024,
"volume_molar": 9.960254852198714,
"formula_full": "Rb4 Cu8 H8 C12 N12 O4",
"formula_reduced": "RbCu2H2C3N3O",
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"spacegroup": 14
},
{
"id": "mp-762264",
"created_at": "2022-09-04T14:47:21.847178Z",
"structure_string": "Li12 Co6 Si6 O24\n1.0\n2.519990 4.363296 -0.000363\n-7.557208 4.361739 0.002723\n-0.002066 0.001607 11.533604\nLi Co Si O\n12 6 6 24\ndirect\n0.604760 0.276314 0.586069 Li\n0.104960 0.776651 0.585865 Li\n0.282676 0.163722 0.919071 Li\n0.783010 0.664583 0.918994 Li\n0.612518 0.059097 0.252508 Li\n0.112277 0.559432 0.252777 Li\n0.282684 0.836258 0.080846 Li\n0.782959 0.335414 0.080946 Li\n0.612514 0.940881 0.747508 Li\n0.112158 0.440593 0.747262 Li\n0.604839 0.723718 0.413976 Li\n0.105003 0.223357 0.414136 Li\n0.730381 0.729715 0.166219 Co\n0.538696 0.000043 0.500043 Co\n0.730453 0.270132 0.833715 Co\n0.231312 0.230652 0.166388 Co\n0.038031 0.500009 0.500037 Co\n0.231394 0.769285 0.833498 Co\n0.093604 0.093637 0.666671 Si\n0.593510 0.593659 0.666394 Si\n0.093543 0.906448 0.333246 Si\n0.593488 0.406378 0.333535 Si\n0.812971 0.999936 0.000079 Si\n0.312177 0.499956 0.000075 Si\n0.503937 0.354329 0.961900 O\n0.004953 0.854700 0.961344 O\n0.215905 0.074974 0.294679 O\n0.716193 0.574912 0.295063 O\n0.215867 0.925086 0.705271 O\n0.716035 0.425102 0.704958 O\n0.779926 0.070193 0.628112 O\n0.279732 0.570268 0.628048 O\n0.780022 0.929890 0.371943 O\n0.279870 0.429805 0.371995 O\n0.504066 0.645623 0.038115 O\n0.004972 0.145288 0.038631 O\n0.274265 0.159598 0.557735 O\n0.774206 0.659713 0.557562 O\n0.601970 0.283321 0.224525 O\n0.101725 0.783287 0.224244 O\n0.623925 0.057426 0.891036 O\n0.123208 0.557020 0.890912 O\n0.623977 0.942449 0.109048 O\n0.123207 0.442907 0.109159 O\n0.274198 0.840469 0.442179 O\n0.774125 0.340284 0.442376 O\n0.602026 0.716715 0.775486 O\n0.101775 0.216772 0.775755 O\n",
"nsites": 48,
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"elements": [
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"density": 3.2399312483342406,
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"volume": 507.0849469488188,
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"formula_full": "Li12 Co6 Si6 O24",
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"energy": -333.70210094,
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"updated_at": "2021-11-28T01:38:03.437000Z",
"spacegroup": 152
},
{
"id": "mp-1351627",
"created_at": "2022-09-04T14:47:10.899118Z",
"structure_string": "Na8 Fe4 P4 C4 O28\n1.0\n8.386524 0.000000 0.000000\n-1.829311 8.212199 0.000000\n-3.151165 -4.150336 8.932967\nNa Fe P C O\n8 4 4 4 28\ndirect\n0.196576 0.458308 0.081288 Na\n0.726677 0.986241 0.089883 Na\n0.248871 0.749753 0.256969 Na\n0.499647 0.496925 0.257353 Na\n0.511533 0.501495 0.737109 Na\n0.010460 0.001453 0.736766 Na\n0.800476 0.517810 0.919891 Na\n0.287562 0.031972 0.917173 Na\n0.344140 0.092999 0.345792 Fe\n0.842863 0.593117 0.345901 Fe\n0.146769 0.411456 0.657660 Fe\n0.651526 0.913796 0.651624 Fe\n0.020492 0.269773 0.425260 P\n0.515356 0.764583 0.423768 P\n0.978366 0.734484 0.575835 P\n0.480212 0.232167 0.576144 P\n0.455432 0.211867 0.063499 C\n0.958825 0.708931 0.063650 C\n0.045240 0.287757 0.935336 C\n0.544951 0.787887 0.936490 C\n0.984500 0.230227 0.075669 O\n0.487740 0.733048 0.079113 O\n0.532631 0.295969 0.127542 O\n0.050443 0.777707 0.127133 O\n0.323154 0.059098 0.156840 O\n0.813577 0.566841 0.157484 O\n0.685314 0.745810 0.319857 O\n0.008403 0.446489 0.329100 O\n0.198963 0.261161 0.322184 O\n0.492468 0.932706 0.327234 O\n0.974876 0.721076 0.431645 O\n0.471390 0.224836 0.431609 O\n0.348803 0.597977 0.466124 O\n0.855142 0.104025 0.473463 O\n0.641165 0.403772 0.530571 O\n0.139066 0.905775 0.530559 O\n0.527922 0.770902 0.566715 O\n0.032677 0.275286 0.569511 O\n0.499265 0.062113 0.672999 O\n0.800129 0.743962 0.676303 O\n0.999043 0.566606 0.675074 O\n0.304332 0.243313 0.679096 O\n0.188862 0.433001 0.841823 O\n0.687069 0.930865 0.843691 O\n0.965774 0.209576 0.868401 O\n0.461903 0.706207 0.875357 O\n0.505381 0.272537 0.923552 O\n0.006498 0.773882 0.923959 O\n",
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"formula_full": "Na8 Fe4 P4 C4 O28",
"formula_reduced": "Na2FePCO7",
"formula_anonymous": "ABCD2E7",
"energy": -79.16007322,
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},
{
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