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{
"id": "mp-1209994",
"created_at": "2022-09-04T14:43:03.092273Z",
"structure_string": "Nd12 Ni4 Sn2\n1.0\n-4.803925 5.112876 5.234441\n4.803925 -5.112876 5.234441\n4.803925 5.112876 -5.234441\nNd Ni Sn\n12 4 2\ndirect\n0.435698 0.232716 0.202982 Nd\n0.564302 0.767284 0.797018 Nd\n0.029734 0.232716 0.797018 Nd\n0.970266 0.767284 0.202982 Nd\n0.184065 0.288237 0.472303 Nd\n0.815935 0.711763 0.527697 Nd\n0.184065 0.711763 0.895828 Nd\n0.815935 0.288237 0.104172 Nd\n0.321618 0.629292 0.307674 Nd\n0.678382 0.370708 0.692326 Nd\n0.321618 0.013944 0.692326 Nd\n0.678382 0.986056 0.307674 Nd\n0.365174 0.000000 0.365174 Ni\n0.634826 0.000000 0.634826 Ni\n0.116421 0.616421 0.500000 Ni\n0.883579 0.383579 0.500000 Ni\n0.500000 0.500000 0.000000 Sn\n0.000000 0.000000 0.000000 Sn\n",
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{
"id": "mp-31050",
"created_at": "2022-09-04T14:43:03.101959Z",
"structure_string": "Cl4 O14\n1.0\n2.440701 7.169358 0.000000\n-2.440701 7.169358 0.000000\n0.000000 3.413533 8.534873\nCl O\n4 14\ndirect\n0.496564 0.283015 0.271430 Cl\n0.716985 0.503436 0.228570 Cl\n0.503436 0.716985 0.728570 Cl\n0.283015 0.496564 0.771430 Cl\n0.201932 0.447295 0.294613 O\n0.552705 0.798068 0.205387 O\n0.798068 0.552705 0.705387 O\n0.447295 0.201932 0.794613 O\n0.579534 0.420466 0.750000 O\n0.420466 0.579534 0.250000 O\n0.094452 0.649430 0.904801 O\n0.350570 0.905548 0.595199 O\n0.905548 0.350570 0.095199 O\n0.649430 0.094452 0.404801 O\n0.163535 0.661254 0.626963 O\n0.338746 0.836465 0.873037 O\n0.836465 0.338746 0.373037 O\n0.661254 0.163535 0.126963 O\n",
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"elements": [
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"volume": 298.6908406682361,
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"formula_full": "Cl4 O14",
"formula_reduced": "Cl2O7",
"formula_anonymous": "A2B7",
"energy": -82.11217409999999,
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"band_gap": 3.6753,
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"updated_at": "2021-11-28T01:36:02.926000Z",
"spacegroup": 15
},
{
"id": "mp-1303460",
"created_at": "2022-09-04T14:43:03.113597Z",
"structure_string": "Li4 Co4 C8 O24\n1.0\n6.492064 -0.013330 0.151867\n-2.230345 7.803824 4.649497\n-2.197992 -7.803736 4.663077\nLi Co C O\n4 4 8 24\ndirect\n0.633567 0.208113 0.153517 Li\n0.675108 0.723260 0.659098 Li\n0.821764 0.586775 0.031892 Li\n0.852701 0.096719 0.534658 Li\n0.013869 0.010184 0.011148 Co\n0.485741 0.240425 0.742632 Co\n0.022080 0.506046 0.510350 Co\n0.485359 0.741700 0.246170 Co\n0.133349 0.572510 0.317966 C\n0.107691 0.070015 0.799942 C\n0.398262 0.442625 0.680908 C\n0.363690 0.938694 0.177684 C\n0.637476 0.547603 0.308623 C\n0.626483 0.053473 0.810724 C\n0.887737 0.445951 0.704135 C\n0.848652 0.933598 0.194177 C\n0.092398 0.425323 0.306397 O\n0.045216 0.919023 0.781613 O\n0.436026 0.450280 0.827680 O\n0.418713 0.963425 0.328506 O\n0.174758 0.607408 0.204716 O\n0.146636 0.101529 0.684716 O\n0.366175 0.557094 0.648634 O\n0.320983 0.051917 0.138947 O\n0.364068 0.802072 0.067185 O\n0.404497 0.304554 0.572797 O\n0.120602 0.183564 0.940524 O\n0.117462 0.679538 0.451288 O\n0.609533 0.552804 0.167931 O\n0.595281 0.053567 0.667482 O\n0.920636 0.587126 0.698141 O\n0.874380 0.075388 0.193017 O\n0.688925 0.432948 0.332234 O\n0.680928 0.943560 0.840977 O\n0.834399 0.420774 0.816155 O\n0.792719 0.907849 0.308966 O\n0.889474 0.823348 0.078444 O\n0.920320 0.334988 0.580007 O\n0.589636 0.176704 0.918379 O\n0.602705 0.667836 0.421327 O\n",
"nsites": 40,
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"elements": [
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"C",
"O"
],
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"density": 2.5882731364544114,
"density_atomic": 0.0838494694644687,
"volume": 477.0453558677559,
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"formula_full": "Li4 Co4 C8 O24",
"formula_reduced": "LiCo(CO3)2",
"formula_anonymous": "ABC2D6",
"energy": -298.19167098,
"energy_per_atom": -7.4547917745,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:36:02.198000Z",
"spacegroup": 1
},
{
"id": "mp-1519972",
"created_at": "2022-09-04T14:43:03.116651Z",
"structure_string": "Sr1 Nd1 Eu1 Nb1 O6\n1.0\n0.000000 -4.305211 -4.305211\n4.305211 0.000000 -4.305211\n4.305211 -4.305211 0.000000\nSr Nd Eu Nb O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Sr\n0.500000 0.500000 0.500000 Nd\n0.250000 0.250000 0.250000 Eu\n0.000000 0.000000 0.000000 Nb\n0.766785 0.233215 0.233215 O\n0.233215 0.766785 0.766785 O\n0.766785 0.233215 0.766785 O\n0.233215 0.766785 0.233215 O\n0.766785 0.766785 0.233215 O\n0.233215 0.233215 0.766785 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
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"Nd",
"Eu",
"Nb",
"O"
],
"chemical_system": "Eu-Nb-Nd-O-Sr",
"density": 5.959156421056804,
"density_atomic": 0.06265946473104361,
"volume": 159.59280920964622,
"volume_molar": 9.610903613443138,
"formula_full": "Sr1 Nd1 Eu1 Nb1 O6",
"formula_reduced": "SrNdEuNbO6",
"formula_anonymous": "ABCDE6",
"energy": -88.99912740000002,
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"updated_at": "2021-11-28T01:36:15.601000Z",
"spacegroup": 216
},
{
"id": "mp-1176019",
"created_at": "2022-09-04T14:43:03.119455Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n5.152409 0.000000 0.000000\n-1.932885 -5.604308 0.000000\n-1.871500 0.245123 -9.912582\nLi Mn Co O\n9 2 5 16\ndirect\n0.004794 0.497196 0.995837 Li\n0.997840 0.247036 0.252605 Li\n0.495964 0.609878 0.869926 Li\n0.493301 0.377905 0.123812 Li\n0.981649 0.750971 0.748359 Li\n0.510702 0.881748 0.630392 Li\n0.012518 0.005813 0.505152 Li\n0.500541 0.129667 0.377117 Li\n0.000634 0.250475 0.750316 Li\n0.001605 0.002321 0.997662 Mn\n0.501444 0.622383 0.377931 Mn\n0.998324 0.750148 0.250210 Co\n0.999742 0.496777 0.503803 Co\n0.508361 0.133216 0.867336 Co\n0.499535 0.876306 0.126423 Co\n0.494748 0.374506 0.623072 Co\n0.240966 0.291009 0.941097 O\n0.233379 0.055073 0.179371 O\n0.718728 0.423885 0.803229 O\n0.754050 0.155228 0.057367 O\n0.258442 0.539916 0.669255 O\n0.723830 0.673763 0.561650 O\n0.220021 0.791066 0.434377 O\n0.733947 0.918602 0.306082 O\n0.772844 0.700169 0.066416 O\n0.772625 0.445455 0.321703 O\n0.247609 0.839118 0.947495 O\n0.268094 0.585801 0.193531 O\n0.753792 0.940393 0.827589 O\n0.279147 0.083933 0.681855 O\n0.746032 0.227216 0.565403 O\n0.274792 0.323028 0.443629 O\n",
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"elements": [
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"Co",
"O"
],
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"density": 4.194393353616886,
"density_atomic": 0.11179718287079658,
"volume": 286.2326149754796,
"volume_molar": 5.386665929641319,
"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
"formula_anonymous": "A2B5C9D16",
"energy": -208.10039491,
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"updated_at": "2021-11-28T01:35:53.681000Z",
"spacegroup": 1
},
{
"id": "mp-977387",
"created_at": "2022-09-04T14:43:03.344896Z",
"structure_string": "Tb1 Ag1 Hg2\n1.0\n0.000000 3.563087 3.563087\n3.563087 0.000000 3.563087\n3.563087 3.563087 0.000000\nTb Ag Hg\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Tb\n0.500000 0.500000 0.500000 Ag\n0.250000 0.250000 0.250000 Hg\n0.750000 0.750000 0.750000 Hg\n",
"nsites": 4,
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],
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"density": 12.260243272574229,
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"volume": 90.4709760296294,
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"formula_full": "Tb1 Ag1 Hg2",
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"energy": -9.45908002,
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"updated_at": "2021-11-28T01:36:06.681000Z",
"spacegroup": 225
},
{
"id": "mp-1009533",
"created_at": "2022-09-04T14:43:03.351596Z",
"structure_string": "Pd1 C1\n1.0\n0.000000 2.220000 2.220000\n2.220000 0.000000 2.220000\n2.220000 2.220000 0.000000\nPd C\n1 1\ndirect\n0.000000 0.000000 0.000000 Pd\n0.500000 0.500000 0.500000 C\n",
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{
"id": "mp-626066",
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"structure_string": "H28 N4 O24\n1.0\n3.518497 0.000000 0.000000\n0.000000 9.994377 0.000000\n0.000000 0.000000 14.873664\nH N O\n28 4 24\ndirect\n0.342420 0.584846 0.737931 H\n0.842420 0.915154 0.262069 H\n0.657580 0.084846 0.762069 H\n0.157580 0.415154 0.237931 H\n0.967464 0.482077 0.666391 H\n0.265451 0.538726 0.591265 H\n0.765451 0.961274 0.408735 H\n0.467464 0.017923 0.333609 H\n0.734549 0.038726 0.908735 H\n0.032536 0.982077 0.833609 H\n0.234549 0.461274 0.091265 H\n0.532536 0.517923 0.166391 H\n0.162263 0.410789 0.959456 H\n0.156611 0.567856 0.974840 H\n0.662263 0.089211 0.040544 H\n0.656611 0.932144 0.025160 H\n0.837737 0.910789 0.540544 H\n0.843389 0.067856 0.525160 H\n0.337737 0.589211 0.459456 H\n0.343389 0.432144 0.474840 H\n0.143448 0.207328 0.881376 H\n0.468927 0.299229 0.844069 H\n0.643448 0.292672 0.118624 H\n0.968927 0.200771 0.155931 H\n0.531073 0.799229 0.655931 H\n0.856552 0.707328 0.618624 H\n0.031073 0.700771 0.344069 H\n0.356552 0.792672 0.381377 H\n0.314655 0.724168 0.832703 N\n0.814655 0.775832 0.167297 N\n0.685345 0.224168 0.667297 N\n0.185345 0.275832 0.332703 N\n0.437260 0.601788 0.807447 O\n0.937260 0.898212 0.192553 O\n0.562740 0.101788 0.692553 O\n0.062740 0.398212 0.307447 O\n0.284234 0.812690 0.774417 O\n0.784234 0.687310 0.225583 O\n0.715766 0.312690 0.725583 O\n0.215766 0.187310 0.274417 O\n0.242267 0.739367 0.913169 O\n0.742267 0.760633 0.086831 O\n0.757733 0.239367 0.586831 O\n0.257733 0.260633 0.413169 O\n0.148266 0.555457 0.656739 O\n0.648266 0.944543 0.343261 O\n0.851734 0.055457 0.843261 O\n0.351734 0.444543 0.156739 O\n0.078897 0.483099 0.002298 O\n0.578897 0.016901 0.997702 O\n0.921103 0.983099 0.497702 O\n0.421103 0.516901 0.502298 O\n0.298611 0.286580 0.895227 O\n0.798611 0.213420 0.104773 O\n0.701389 0.786580 0.604773 O\n0.201389 0.713420 0.395227 O\n",
"nsites": 56,
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"elements": [
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],
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"density": 1.4865579104981061,
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"formula_full": "H28 N4 O24",
"formula_reduced": "H7NO6",
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"energy": -309.03486553,
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"spacegroup": 19
},
{
"id": "mp-10850",
"created_at": "2022-09-04T14:43:03.363773Z",
"structure_string": "Sb4 Te4 Pd4\n1.0\n6.641364 0.000000 0.000000\n0.000000 6.641364 0.000000\n0.000000 0.000000 6.641364\nSb Te Pd\n4 4 4\ndirect\n0.627240 0.627240 0.627240 Sb\n0.872760 0.372760 0.127240 Sb\n0.127240 0.872760 0.372760 Sb\n0.372760 0.127240 0.872760 Sb\n0.374052 0.374052 0.374052 Te\n0.125948 0.625948 0.874052 Te\n0.874052 0.125948 0.625948 Te\n0.625948 0.874052 0.125948 Te\n0.003934 0.003934 0.003934 Pd\n0.496066 0.996066 0.503934 Pd\n0.503934 0.496066 0.996066 Pd\n0.996066 0.503934 0.496066 Pd\n",
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"formula_full": "Sb4 Te4 Pd4",
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},
{
"id": "mp-5706",
"created_at": "2022-09-04T14:43:03.414386Z",
"structure_string": "Sn4 P4 Se12\n1.0\n7.895084 0.000000 0.000000\n0.000000 6.959541 0.000000\n0.000000 6.766016 9.903268\nSn P Se\n4 4 12\ndirect\n0.626939 0.249219 0.786865 Sn\n0.126939 0.750781 0.713135 Sn\n0.373061 0.750781 0.213135 Sn\n0.873061 0.249219 0.286865 Sn\n0.897106 0.623264 0.431510 P\n0.397106 0.376736 0.068490 P\n0.102894 0.376736 0.568490 P\n0.602894 0.623264 0.931510 P\n0.989798 0.122002 0.767973 Se\n0.489798 0.877998 0.732027 Se\n0.010202 0.877998 0.232027 Se\n0.510202 0.122002 0.267973 Se\n0.193896 0.599464 0.062202 Se\n0.693896 0.400536 0.437798 Se\n0.806104 0.400536 0.937798 Se\n0.306104 0.599464 0.562202 Se\n0.305751 0.209061 0.965751 Se\n0.805751 0.790939 0.534249 Se\n0.694249 0.790939 0.034249 Se\n0.194249 0.209061 0.465751 Se\n",
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{
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{
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]
}