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{
"id": "mp-1195871",
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"structure_string": "V4 H24 S4 O32\n1.0\n7.497156 0.000000 0.000000\n0.000000 7.475835 0.000000\n0.000000 4.001889 11.612376\nV H S O\n4 24 4 32\ndirect\n0.782288 0.694035 0.374149 V\n0.717712 0.694035 0.874149 V\n0.217712 0.305965 0.625851 V\n0.282288 0.305965 0.125851 V\n0.657722 0.821727 0.558002 H\n0.842278 0.821727 0.058002 H\n0.342278 0.178273 0.441998 H\n0.157722 0.178273 0.941998 H\n0.484527 0.810872 0.486326 H\n0.015473 0.810872 0.986326 H\n0.515473 0.189128 0.513674 H\n0.984527 0.189128 0.013674 H\n0.495403 0.481861 0.371173 H\n0.004597 0.481861 0.871173 H\n0.504597 0.518139 0.628827 H\n0.995403 0.518139 0.128827 H\n0.014490 0.658600 0.753368 H\n0.485510 0.658600 0.253368 H\n0.985510 0.341400 0.246632 H\n0.514490 0.341400 0.746632 H\n0.726839 0.019710 0.207733 H\n0.773161 0.019710 0.707733 H\n0.273161 0.980290 0.792267 H\n0.226839 0.980290 0.292267 H\n0.752503 0.063879 0.326045 H\n0.747497 0.063879 0.826045 H\n0.247497 0.936121 0.673955 H\n0.252503 0.936121 0.173955 H\n0.858849 0.241394 0.487298 S\n0.641151 0.241394 0.987298 S\n0.141151 0.758606 0.512702 S\n0.358849 0.758606 0.012702 S\n0.908619 0.674192 0.271559 O\n0.591381 0.674192 0.771559 O\n0.091381 0.325808 0.728441 O\n0.408619 0.325808 0.228441 O\n0.599059 0.746031 0.516289 O\n0.900941 0.746031 0.016289 O\n0.400941 0.253969 0.483711 O\n0.099059 0.253969 0.983711 O\n0.540043 0.611446 0.331351 O\n0.959957 0.611446 0.831351 O\n0.459957 0.388554 0.668649 O\n0.040043 0.388554 0.168649 O\n0.702223 0.970218 0.292284 O\n0.797777 0.970218 0.792284 O\n0.297777 0.029782 0.707716 O\n0.202223 0.029782 0.207716 O\n0.956689 0.799842 0.465100 O\n0.543311 0.799842 0.965100 O\n0.043311 0.200158 0.534900 O\n0.456689 0.200158 0.034900 O\n0.800890 0.430573 0.492554 O\n0.699110 0.430573 0.992554 O\n0.199110 0.569427 0.507446 O\n0.300890 0.569427 0.007446 O\n0.733140 0.097084 0.560260 O\n0.766860 0.097084 0.060260 O\n0.266860 0.902916 0.439740 O\n0.233140 0.902916 0.939740 O\n0.856911 0.236951 0.367873 O\n0.643089 0.236951 0.867873 O\n0.143089 0.763049 0.632127 O\n0.356911 0.763049 0.132127 O\n",
"nsites": 64,
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"elements": [
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],
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"formula_full": "V4 H24 S4 O32",
"formula_reduced": "VH6SO8",
"formula_anonymous": "ABC6D8",
"energy": -397.53160965,
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"updated_at": "2021-11-28T01:34:24.109000Z",
"spacegroup": 14
},
{
"id": "mp-1103904",
"created_at": "2022-09-04T14:39:08.709726Z",
"structure_string": "Sm1 Mn8 Ni4\n1.0\n0.000000 0.000000 4.835935\n-4.229795 4.229795 2.417967\n-4.229795 -4.229795 2.417967\nSm Mn Ni\n1 8 4\ndirect\n0.000000 0.000000 0.000000 Sm\n0.000000 0.000000 0.500000 Mn\n0.500000 0.000000 0.500000 Mn\n0.500000 0.500000 0.000000 Mn\n0.000000 0.500000 0.000000 Mn\n0.500000 0.761264 0.238736 Mn\n0.500000 0.238736 0.761264 Mn\n0.738736 0.761264 0.761264 Mn\n0.261264 0.238736 0.238736 Mn\n0.000000 0.349190 0.650810 Ni\n0.000000 0.650810 0.349190 Ni\n0.650810 0.349190 0.349190 Ni\n0.349190 0.650810 0.650810 Ni\n",
"nsites": 13,
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"elements": [
"Sm",
"Mn",
"Ni"
],
"chemical_system": "Mn-Ni-Sm",
"density": 7.91340385959305,
"density_atomic": 0.07512669139626438,
"volume": 173.04102920531938,
"volume_molar": 8.015980270228495,
"formula_full": "Sm1 Mn8 Ni4",
"formula_reduced": "Sm(Mn2Ni)4",
"formula_anonymous": "AB4C8",
"energy": -101.33334647,
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"updated_at": "2021-11-28T01:34:27.154000Z",
"spacegroup": 139
},
{
"id": "mp-697981",
"created_at": "2022-09-04T14:39:06.936908Z",
"structure_string": "Cd12 H8 C4 Se4 O32\n1.0\n6.689342 0.000000 0.000000\n0.000000 10.574441 0.000000\n0.000000 0.000000 10.650920\nCd H C Se O\n12 8 4 4 32\ndirect\n0.529538 0.332571 0.545495 Cd\n0.029538 0.167429 0.954505 Cd\n0.470462 0.667429 0.045495 Cd\n0.970462 0.832571 0.454505 Cd\n0.470462 0.667429 0.454505 Cd\n0.970462 0.832571 0.045495 Cd\n0.529538 0.332571 0.954505 Cd\n0.029538 0.167429 0.545495 Cd\n0.748798 0.126487 0.250000 Cd\n0.248798 0.373513 0.250000 Cd\n0.251202 0.873513 0.750000 Cd\n0.751202 0.626487 0.750000 Cd\n0.642140 0.096475 0.489878 H\n0.142140 0.403525 0.010122 H\n0.357860 0.903525 0.989878 H\n0.857860 0.596475 0.510122 H\n0.357860 0.903525 0.510122 H\n0.857860 0.596475 0.989878 H\n0.642140 0.096475 0.010122 H\n0.142140 0.403525 0.489878 H\n0.374529 0.148244 0.750000 C\n0.874529 0.351756 0.750000 C\n0.625471 0.851756 0.250000 C\n0.125471 0.648244 0.250000 C\n0.247622 0.025593 0.250000 Se\n0.747622 0.474407 0.250000 Se\n0.752378 0.974407 0.750000 Se\n0.252378 0.525593 0.750000 Se\n0.381007 0.164409 0.250000 O\n0.881007 0.335591 0.250000 O\n0.618993 0.835591 0.750000 O\n0.118993 0.664409 0.750000 O\n0.073846 0.039917 0.128881 O\n0.573846 0.460083 0.371119 O\n0.926154 0.960083 0.628881 O\n0.426154 0.539917 0.871119 O\n0.926154 0.960083 0.871119 O\n0.426154 0.539917 0.628881 O\n0.073846 0.039917 0.371119 O\n0.573846 0.460083 0.128881 O\n0.452841 0.261745 0.750000 O\n0.952841 0.238255 0.750000 O\n0.547159 0.738255 0.250000 O\n0.047159 0.761745 0.250000 O\n0.710588 0.173490 0.462821 O\n0.210588 0.326510 0.037179 O\n0.289412 0.826510 0.962821 O\n0.789412 0.673490 0.537179 O\n0.289412 0.826510 0.537179 O\n0.789412 0.673490 0.962821 O\n0.710588 0.173490 0.037179 O\n0.210588 0.326510 0.462821 O\n0.338047 0.091779 0.644121 O\n0.838047 0.408221 0.855879 O\n0.661953 0.908221 0.144121 O\n0.161953 0.591779 0.355879 O\n0.661953 0.908221 0.355879 O\n0.161953 0.591779 0.144121 O\n0.338047 0.091779 0.855879 O\n0.838047 0.408221 0.644121 O\n",
"nsites": 60,
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"elements": [
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"H",
"C",
"Se",
"O"
],
"chemical_system": "C-Cd-H-O-Se",
"density": 4.9213298979513365,
"density_atomic": 0.07963854356051255,
"volume": 753.4040342464275,
"volume_molar": 7.561841905639744,
"formula_full": "Cd12 H8 C4 Se4 O32",
"formula_reduced": "Cd3H2CSeO8",
"formula_anonymous": "ABC2D3E8",
"energy": -337.33838219,
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"updated_at": "2021-11-28T01:34:33.882000Z",
"spacegroup": 62
},
{
"id": "mp-558909",
"created_at": "2022-09-04T14:39:07.892545Z",
"structure_string": "Rb4 V12 Cd12 O44\n1.0\n9.968229 0.000000 0.000000\n0.000000 8.568776 0.000000\n0.000000 1.864606 12.738654\nRb V Cd O\n4 12 12 44\ndirect\n0.747572 0.888623 0.509737 Rb\n0.247572 0.111377 0.990263 Rb\n0.252428 0.111377 0.490263 Rb\n0.752428 0.888623 0.009737 Rb\n0.675213 0.679163 0.784161 V\n0.431847 0.764436 0.149269 V\n0.068153 0.764436 0.649269 V\n0.567791 0.222452 0.605392 V\n0.568153 0.235564 0.850731 V\n0.324787 0.320837 0.215839 V\n0.824787 0.679163 0.284161 V\n0.432209 0.777548 0.394608 V\n0.175213 0.320837 0.715839 V\n0.067791 0.777548 0.894608 V\n0.932209 0.222452 0.105392 V\n0.931847 0.235564 0.350731 V\n0.895091 0.432576 0.846955 Cd\n0.645168 0.452376 0.067819 Cd\n0.375104 0.919686 0.761253 Cd\n0.124896 0.919686 0.261253 Cd\n0.875104 0.080314 0.738747 Cd\n0.854832 0.452376 0.567819 Cd\n0.354832 0.547624 0.932181 Cd\n0.604909 0.432576 0.346955 Cd\n0.145168 0.547624 0.432181 Cd\n0.624896 0.080314 0.238747 Cd\n0.395091 0.567424 0.653045 Cd\n0.104909 0.567424 0.153045 Cd\n0.007735 0.678934 0.282968 O\n0.769519 0.868799 0.266357 O\n0.269519 0.131201 0.233643 O\n0.256225 0.784195 0.396673 O\n0.495208 0.676023 0.507503 O\n0.730481 0.868799 0.766357 O\n0.258288 0.782513 0.149100 O\n0.498371 0.962070 0.376534 O\n0.510490 0.346350 0.944840 O\n0.732649 0.583387 0.907263 O\n0.983597 0.323401 0.216867 O\n0.992265 0.321066 0.717032 O\n0.504792 0.323977 0.492497 O\n0.232649 0.416613 0.592737 O\n0.741712 0.217487 0.850900 O\n0.489510 0.653650 0.055160 O\n0.483597 0.676599 0.283133 O\n0.267351 0.416613 0.092737 O\n0.260678 0.420159 0.312832 O\n0.743775 0.215805 0.603327 O\n0.010490 0.653650 0.555160 O\n0.516403 0.323401 0.716867 O\n0.998371 0.037930 0.123466 O\n0.004792 0.676023 0.007503 O\n0.758288 0.217487 0.350900 O\n0.997856 0.946227 0.627583 O\n0.239322 0.420159 0.812832 O\n0.002144 0.053773 0.372417 O\n0.001629 0.962070 0.876534 O\n0.016403 0.676599 0.783133 O\n0.739322 0.579841 0.687168 O\n0.497856 0.053773 0.872417 O\n0.756225 0.215805 0.103327 O\n0.507735 0.321066 0.217032 O\n0.995208 0.323977 0.992497 O\n0.243775 0.784195 0.896673 O\n0.767351 0.583387 0.407263 O\n0.501629 0.037930 0.623466 O\n0.989510 0.346350 0.444840 O\n0.760678 0.579841 0.187168 O\n0.502144 0.946227 0.127583 O\n0.230481 0.131201 0.733643 O\n0.492265 0.678934 0.782968 O\n0.241712 0.782513 0.649100 O\n",
"nsites": 72,
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"elements": [
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"density_atomic": 0.06617167961450585,
"volume": 1088.0787735697206,
"volume_molar": 9.100782683895869,
"formula_full": "Rb4 V12 Cd12 O44",
"formula_reduced": "RbV3Cd3O11",
"formula_anonymous": "AB3C3D11",
"energy": -492.9786697799999,
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"updated_at": "2021-11-28T01:34:25.015000Z",
"spacegroup": 14
},
{
"id": "mp-1204674",
"created_at": "2022-09-04T14:39:06.936934Z",
"structure_string": "Ni18 Te10 Pb12 O60\n1.0\n5.219565 -9.040551 0.000000\n5.219565 9.040551 0.000000\n0.000000 0.000000 13.712753\nNi Te Pb O\n18 10 12 60\ndirect\n0.666667 0.333333 0.111662 Ni\n0.333333 0.666667 0.888338 Ni\n0.333333 0.666667 0.611662 Ni\n0.666667 0.333333 0.388338 Ni\n0.168551 0.337103 0.250000 Ni\n0.662897 0.831449 0.250000 Ni\n0.168551 0.831449 0.250000 Ni\n0.337103 0.168551 0.750000 Ni\n0.831449 0.662897 0.750000 Ni\n0.831449 0.168551 0.750000 Ni\n0.497092 0.994183 0.250000 Ni\n0.005817 0.502908 0.250000 Ni\n0.497092 0.502908 0.250000 Ni\n0.994183 0.497092 0.750000 Ni\n0.502908 0.005817 0.750000 Ni\n0.502908 0.497092 0.750000 Ni\n0.000000 0.000000 0.250000 Ni\n0.000000 0.000000 0.750000 Ni\n0.666667 0.333333 0.901254 Te\n0.333333 0.666667 0.098746 Te\n0.333333 0.666667 0.401254 Te\n0.666667 0.333333 0.598746 Te\n0.334913 0.167456 0.250000 Te\n0.832544 0.167456 0.250000 Te\n0.832544 0.665087 0.250000 Te\n0.167456 0.334913 0.750000 Te\n0.167456 0.832544 0.750000 Te\n0.665087 0.832544 0.750000 Te\n0.736441 0.736441 0.000000 Pb\n0.263559 0.000000 0.000000 Pb\n0.000000 0.263559 0.000000 Pb\n0.263559 0.263559 0.500000 Pb\n0.736441 0.000000 0.500000 Pb\n0.000000 0.736441 0.500000 Pb\n0.000000 0.612946 0.000000 Pb\n0.387054 0.387054 0.000000 Pb\n0.612946 0.000000 0.000000 Pb\n0.000000 0.387054 0.500000 Pb\n0.612946 0.612946 0.500000 Pb\n0.387054 0.000000 0.500000 Pb\n0.335355 0.327449 0.328125 O\n0.672551 0.007907 0.328125 O\n0.992093 0.664645 0.328125 O\n0.327449 0.335355 0.671875 O\n0.007907 0.672551 0.671875 O\n0.664645 0.992093 0.671875 O\n0.664645 0.672551 0.828125 O\n0.327449 0.992093 0.828125 O\n0.007907 0.335355 0.828125 O\n0.672551 0.664645 0.171875 O\n0.992093 0.327449 0.171875 O\n0.335355 0.007907 0.171875 O\n0.178321 0.167216 0.170928 O\n0.832784 0.011105 0.170928 O\n0.988895 0.821679 0.170928 O\n0.167216 0.178321 0.829072 O\n0.011105 0.832784 0.829072 O\n0.821679 0.988895 0.829072 O\n0.821679 0.832784 0.670928 O\n0.167216 0.988895 0.670928 O\n0.011105 0.178321 0.670928 O\n0.832784 0.821679 0.329072 O\n0.988895 0.167216 0.329072 O\n0.178321 0.011105 0.329072 O\n0.484220 0.156959 0.330659 O\n0.843041 0.327260 0.330659 O\n0.672740 0.515780 0.330659 O\n0.156959 0.484220 0.669341 O\n0.327260 0.843041 0.669341 O\n0.515780 0.672740 0.669341 O\n0.515780 0.843041 0.830659 O\n0.156959 0.672740 0.830659 O\n0.327260 0.484220 0.830659 O\n0.843041 0.515780 0.169341 O\n0.672740 0.156959 0.169341 O\n0.484220 0.327260 0.169341 O\n0.170087 0.500657 0.336696 O\n0.499343 0.669430 0.336696 O\n0.330570 0.829913 0.336696 O\n0.500657 0.170087 0.663304 O\n0.669430 0.499343 0.663304 O\n0.829913 0.330570 0.663304 O\n0.829913 0.499343 0.836696 O\n0.500657 0.330570 0.836696 O\n0.669430 0.170087 0.836696 O\n0.499343 0.829913 0.163304 O\n0.330570 0.500657 0.163304 O\n0.170087 0.669430 0.163304 O\n0.653711 0.473962 0.997380 O\n0.526038 0.179749 0.997380 O\n0.820251 0.346289 0.997380 O\n0.473962 0.653711 0.002620 O\n0.179749 0.526038 0.002620 O\n0.346289 0.820251 0.002620 O\n0.346289 0.526038 0.497380 O\n0.473962 0.820251 0.497380 O\n0.179749 0.653711 0.497380 O\n0.526038 0.346289 0.502620 O\n0.820251 0.473962 0.502620 O\n0.653711 0.179749 0.502620 O\n",
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"formula_full": "Ni18 Te10 Pb12 O60",
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"spacegroup": 182
},
{
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