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{
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{
"id": "mp-23715",
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"structure_string": "Ba4 H8\n1.0\n4.174695 0.000000 0.000000\n0.000000 6.849297 0.000000\n0.000000 0.000000 7.882580\nBa H\n4 8\ndirect\n0.250000 0.760803 0.387562 Ba\n0.750000 0.239197 0.612438 Ba\n0.250000 0.260803 0.112438 Ba\n0.750000 0.739197 0.887562 Ba\n0.250000 0.528149 0.680514 H\n0.750000 0.471851 0.319486 H\n0.250000 0.028149 0.819486 H\n0.750000 0.971851 0.180514 H\n0.750000 0.355000 0.928381 H\n0.250000 0.645000 0.071619 H\n0.750000 0.855000 0.571619 H\n0.250000 0.145000 0.428381 H\n",
"nsites": 12,
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"elements": [
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"formula_full": "Ba4 H8",
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},
{
"id": "mp-1100769",
"created_at": "2022-09-04T14:40:24.561542Z",
"structure_string": "Sr1 Eu1 Hg2\n1.0\n0.000000 3.979102 3.979102\n3.979102 0.000000 3.979102\n3.979102 3.979102 0.000000\nSr Eu Hg\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Sr\n0.500000 0.500000 0.500000 Eu\n0.250000 0.250000 0.250000 Hg\n0.750000 0.750000 0.750000 Hg\n",
"nsites": 4,
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"elements": [
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"density": 8.444267639601188,
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"volume": 126.00425518027923,
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"formula_full": "Sr1 Eu1 Hg2",
"formula_reduced": "SrEuHg2",
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"updated_at": "2021-11-28T01:34:55.595000Z",
"spacegroup": 225
},
{
"id": "mp-1213618",
"created_at": "2022-09-04T14:40:23.342760Z",
"structure_string": "Cs4 La4 H16 S8 O32\n1.0\n20.630208 0.000000 0.000000\n0.000000 6.321294 0.000000\n0.000000 0.433701 9.241226\nCs La H S O\n4 4 16 8 32\ndirect\n0.205911 0.862194 0.627540 Cs\n0.794089 0.137806 0.372460 Cs\n0.705911 0.137806 0.872460 Cs\n0.294089 0.862194 0.127540 Cs\n0.360346 0.373913 0.772457 La\n0.639654 0.626087 0.227543 La\n0.860346 0.626087 0.727543 La\n0.139654 0.373913 0.272457 La\n0.004350 0.665978 0.672949 H\n0.995650 0.334022 0.327051 H\n0.504350 0.334022 0.827051 H\n0.495650 0.665978 0.172949 H\n0.105310 0.258337 0.572127 H\n0.894690 0.741663 0.427873 H\n0.605310 0.741663 0.927873 H\n0.394690 0.258337 0.072127 H\n0.444540 0.305678 0.522020 H\n0.555460 0.694322 0.477980 H\n0.944540 0.694322 0.977980 H\n0.055460 0.305678 0.022020 H\n0.100783 0.874797 0.863944 H\n0.899217 0.125203 0.136056 H\n0.600783 0.125203 0.636056 H\n0.399217 0.874797 0.363944 H\n0.217792 0.378352 0.898692 S\n0.782208 0.621648 0.101308 S\n0.717792 0.621648 0.601308 S\n0.282208 0.378352 0.398692 S\n0.427260 0.810771 0.775914 S\n0.572740 0.189229 0.224086 S\n0.927260 0.189229 0.724086 S\n0.072740 0.810771 0.275914 S\n0.411899 0.657055 0.903175 O\n0.588101 0.342945 0.096825 O\n0.911899 0.342945 0.596825 O\n0.088101 0.657055 0.403175 O\n0.160568 0.406539 0.809087 O\n0.839432 0.593461 0.190913 O\n0.660568 0.593461 0.690913 O\n0.339432 0.406539 0.309087 O\n0.298580 0.361642 0.557103 O\n0.701420 0.638358 0.442897 O\n0.798580 0.638358 0.942897 O\n0.201420 0.361642 0.057103 O\n0.756998 0.814812 0.635312 O\n0.243002 0.185188 0.364688 O\n0.256998 0.185188 0.864688 O\n0.743002 0.814812 0.135312 O\n0.265412 0.560740 0.874753 O\n0.734588 0.439260 0.125247 O\n0.765412 0.439260 0.625247 O\n0.234588 0.560740 0.374753 O\n0.387007 0.008103 0.795418 O\n0.612993 0.991897 0.204582 O\n0.887007 0.991897 0.704582 O\n0.112993 0.008103 0.295418 O\n0.495231 0.860740 0.763483 O\n0.504769 0.139260 0.236517 O\n0.995231 0.139260 0.736517 O\n0.004769 0.860740 0.263483 O\n0.400236 0.700875 0.646815 O\n0.599764 0.299125 0.353185 O\n0.900236 0.299125 0.853185 O\n0.099764 0.700875 0.146815 O\n",
"nsites": 64,
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"elements": [
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],
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"density": 2.579205512256135,
"density_atomic": 0.053105657032970814,
"volume": 1205.1446790360847,
"volume_molar": 11.339923270813006,
"formula_full": "Cs4 La4 H16 S8 O32",
"formula_reduced": "CsLaH4(SO4)2",
"formula_anonymous": "ABC2D4E8",
"energy": -351.28645488,
"energy_per_atom": -5.4888508575,
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"updated_at": "2021-11-28T01:34:53.428000Z",
"spacegroup": 14
},
{
"id": "mp-1293179",
"created_at": "2022-09-04T14:40:24.562340Z",
"structure_string": "Li8 Co6 Ni2 O16\n1.0\n-5.821997 0.006037 -0.000007\n-2.908835 -1.681748 -9.662867\n-2.906033 -5.092147 0.006670\nLi Co Ni O\n8 6 2 16\ndirect\n0.752412 0.749398 0.747074 Li\n0.247624 0.250725 0.252806 Li\n0.245215 0.750779 0.253333 Li\n0.755094 0.249225 0.746727 Li\n0.250157 0.755779 0.746042 Li\n0.750131 0.244261 0.253542 Li\n0.751353 0.750643 0.251858 Li\n0.248398 0.249353 0.748273 Li\n0.499950 0.500042 0.999923 Co\n0.000014 0.000052 0.499981 Co\n0.999815 0.500019 0.499985 Co\n0.500047 0.000057 0.999975 Co\n0.500028 0.000064 0.500006 Co\n0.999935 0.500029 0.000031 Co\n0.499711 0.499707 0.500295 Ni\n0.000409 0.999699 0.000140 Ni\n0.119976 0.613532 0.146715 O\n0.628490 0.120104 0.626066 O\n0.371568 0.880028 0.373903 O\n0.879916 0.386528 0.853283 O\n0.873948 0.883706 0.861003 O\n0.347975 0.389855 0.377247 O\n0.115503 0.610084 0.621730 O\n0.619649 0.115844 0.119731 O\n0.637483 0.609063 0.116455 O\n0.144103 0.113918 0.612998 O\n0.855936 0.886120 0.387088 O\n0.362315 0.390926 0.883662 O\n0.380560 0.884178 0.880257 O\n0.884353 0.389945 0.378256 O\n0.651792 0.610053 0.622677 O\n0.126152 0.116281 0.138943 O\n",
"nsites": 32,
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"elements": [
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"Co",
"Ni",
"O"
],
"chemical_system": "Co-Li-Ni-O",
"density": 4.532116076723015,
"density_atomic": 0.11161309052519913,
"volume": 286.7047211883743,
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"formula_full": "Li8 Co6 Ni2 O16",
"formula_reduced": "Li4Co3NiO8",
"formula_anonymous": "AB3C4D8",
"energy": -200.86423465,
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"updated_at": "2021-11-28T01:34:55.539000Z",
"spacegroup": 2
},
{
"id": "mp-1244924",
"created_at": "2022-09-04T14:40:24.563500Z",
"structure_string": "Ti100\n1.0\n12.496547 0.176865 0.229462\n0.178231 11.451386 -0.313200\n0.227478 -0.313039 12.333400\nTi\n100\ndirect\n0.990819 0.965536 0.728590 Ti\n0.587882 0.920057 0.186346 Ti\n0.408179 0.615656 0.315916 Ti\n0.266242 0.504174 0.423424 Ti\n0.526289 0.218008 0.641031 Ti\n0.603768 0.708353 0.318821 Ti\n0.286355 0.772749 0.813308 Ti\n0.165387 0.464789 0.752142 Ti\n0.940532 0.612235 0.928228 Ti\n0.799496 0.820940 0.226583 Ti\n0.023305 0.993018 0.088635 Ti\n0.881532 0.497811 0.506231 Ti\n0.073847 0.858724 0.520301 Ti\n0.621233 0.466967 0.427491 Ti\n0.274224 0.782783 0.498023 Ti\n0.588983 0.238799 0.409860 Ti\n0.893882 0.057917 0.258839 Ti\n0.255488 0.180096 0.924747 Ti\n0.420182 0.785173 0.974156 Ti\n0.884266 0.256837 0.415207 Ti\n0.717045 0.346252 0.241856 Ti\n0.628640 0.602104 0.914190 Ti\n0.592002 0.988611 0.727728 Ti\n0.219794 0.076266 0.143019 Ti\n0.019133 0.141555 0.938120 Ti\n0.687491 0.581536 0.646415 Ti\n0.564714 0.205306 0.163687 Ti\n0.752610 0.879409 0.414177 Ti\n0.436290 0.483667 0.966642 Ti\n0.283052 0.605170 0.634707 Ti\n0.170602 0.627847 0.927161 Ti\n0.890226 0.736131 0.548080 Ti\n0.707335 0.405821 0.015321 Ti\n0.201902 0.406109 0.986895 Ti\n0.447557 0.581336 0.767091 Ti\n0.081853 0.282211 0.146311 Ti\n0.441912 0.368968 0.327756 Ti\n0.762251 0.630096 0.398045 Ti\n0.436054 0.805374 0.652113 Ti\n0.443652 0.076055 0.291662 Ti\n0.540220 0.467297 0.164858 Ti\n0.253836 0.244030 0.313722 Ti\n0.693316 0.078337 0.295339 Ti\n0.767881 0.586939 0.169259 Ti\n0.420521 0.040395 0.056813 Ti\n0.556975 0.694362 0.107913 Ti\n0.797292 0.938983 0.634108 Ti\n0.376162 0.833414 0.209970 Ti\n0.476543 0.190114 0.878645 Ti\n0.484272 0.628268 0.522863 Ti\n0.966465 0.580124 0.710632 Ti\n0.814978 0.007442 0.864523 Ti\n0.428684 0.411097 0.570282 Ti\n0.186135 0.964344 0.920244 Ti\n0.791480 0.992584 0.076837 Ti\n0.764137 0.761990 0.007398 Ti\n0.076982 0.130512 0.325540 Ti\n0.083154 0.403128 0.367715 Ti\n0.848234 0.256070 0.860837 Ti\n0.454099 0.855933 0.411436 Ti\n0.137586 0.114731 0.541531 Ti\n0.589346 0.768217 0.786607 Ti\n0.085287 0.593712 0.524839 Ti\n0.816149 0.758894 0.782277 Ti\n0.207166 0.957117 0.696008 Ti\n0.857175 0.218422 0.094031 Ti\n0.196642 0.349070 0.554040 Ti\n0.193880 0.824972 0.088824 Ti\n0.254466 0.982066 0.365170 Ti\n0.373211 0.276077 0.086457 Ti\n0.799839 0.485202 0.801653 Ti\n0.400746 0.969150 0.831772 Ti\n0.736532 0.348654 0.610540 Ti\n0.699208 0.174614 0.746288 Ti\n0.319876 0.628636 0.106945 Ti\n0.643249 0.785109 0.560863 Ti\n0.199645 0.692764 0.297689 Ti\n0.015834 0.382119 0.880507 Ti\n0.970899 0.757355 0.111717 Ti\n0.393951 0.003851 0.591344 Ti\n0.098658 0.748727 0.717707 Ti\n0.062158 0.882604 0.287517 Ti\n0.605228 0.933371 0.955141 Ti\n0.932003 0.006214 0.459433 Ti\n0.913535 0.427042 0.273314 Ti\n0.308181 0.182064 0.689220 Ti\n0.362191 0.367188 0.793314 Ti\n0.089438 0.557374 0.137699 Ti\n0.960453 0.668787 0.333665 Ti\n0.986418 0.364022 0.647170 Ti\n0.670092 0.164675 0.971640 Ti\n0.579399 0.017863 0.497471 Ti\n0.592563 0.386778 0.813158 Ti\n0.997263 0.834738 0.909288 Ti\n0.258579 0.438760 0.204831 Ti\n0.921055 0.438462 0.064843 Ti\n0.916250 0.159496 0.639777 Ti\n0.747160 0.125571 0.514501 Ti\n0.369490 0.189639 0.477871 Ti\n0.112739 0.209485 0.753275 Ti\n",
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"formula_full": "Ti100",
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"energy": -771.22051535,
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},
{
"id": "mp-1175120",
"created_at": "2022-09-04T14:40:24.571440Z",
"structure_string": "Li7 Mn2 Co3 O12\n1.0\n1.456361 7.603958 0.000000\n-1.456361 7.603958 0.000000\n0.000000 6.867176 9.744624\nLi Mn Co O\n7 2 3 12\ndirect\n0.331217 0.331217 0.254085 Li\n0.677919 0.677919 0.737917 Li\n0.991267 0.991267 0.265593 Li\n0.333579 0.333579 0.741829 Li\n0.000310 0.000310 0.744058 Li\n0.662335 0.662335 0.252802 Li\n0.332640 0.332640 0.503178 Li\n0.002177 0.002177 0.996725 Mn\n0.993320 0.993320 0.505632 Mn\n0.674645 0.674645 0.000031 Co\n0.328503 0.328503 0.002392 Co\n0.681634 0.681634 0.491756 Co\n0.503246 0.503246 0.886697 O\n0.825936 0.825936 0.376465 O\n0.158005 0.158005 0.889323 O\n0.500025 0.500025 0.391900 O\n0.156755 0.156755 0.395418 O\n0.828088 0.828088 0.882857 O\n0.163782 0.163782 0.613398 O\n0.503448 0.503448 0.105898 O\n0.844588 0.844588 0.617040 O\n0.159979 0.159979 0.126150 O\n0.845649 0.845649 0.108203 O\n0.500954 0.500954 0.610654 O\n",
"nsites": 24,
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"formula_full": "Li7 Mn2 Co3 O12",
"formula_reduced": "Li7Mn2(CoO4)3",
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"energy": -154.13922728,
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{
"id": "mp-1337174",
"created_at": "2022-09-04T14:40:24.574189Z",
"structure_string": "Cr4 As4 O20\n1.0\n6.533621 0.000000 0.000000\n0.000000 7.401323 0.000000\n0.000000 0.000000 7.435178\nCr As O\n4 4 20\ndirect\n0.449402 0.215599 0.521656 Cr\n0.550598 0.715599 0.978344 Cr\n0.050598 0.784401 0.021656 Cr\n0.949402 0.284401 0.478344 Cr\n0.255761 0.417637 0.130274 As\n0.744239 0.917637 0.369726 As\n0.244239 0.582363 0.630274 As\n0.755761 0.082363 0.869726 As\n0.801006 0.403466 0.360794 O\n0.198994 0.903466 0.139206 O\n0.698994 0.596534 0.860794 O\n0.301006 0.096534 0.639206 O\n0.221002 0.323361 0.356198 O\n0.778998 0.823361 0.143802 O\n0.278998 0.676639 0.856198 O\n0.721002 0.176639 0.643802 O\n0.301741 0.263777 0.977781 O\n0.698259 0.763777 0.522219 O\n0.198259 0.736223 0.477781 O\n0.801741 0.236223 0.022219 O\n0.034760 0.551697 0.111493 O\n0.965240 0.051697 0.388507 O\n0.465240 0.448303 0.611493 O\n0.534760 0.948303 0.888507 O\n0.454185 0.577166 0.166838 O\n0.545815 0.077166 0.333162 O\n0.045815 0.422834 0.666838 O\n0.954185 0.922834 0.833162 O\n",
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"volume": 359.5461694188443,
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"formula_full": "Cr4 As4 O20",
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"spacegroup": 19
},
{
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