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{
"id": "mp-1193246",
"created_at": "2022-09-04T14:48:02.688977Z",
"structure_string": "V4 Cd2 O20\n1.0\n2.797449 0.000000 -6.405021\n6.747053 5.158112 0.000000\n6.747053 -5.158112 0.000000\nV Cd O\n4 2 20\ndirect\n0.540921 0.390024 0.323540 V\n0.040921 0.323540 0.390024 V\n0.942925 0.113905 0.176152 V\n0.442925 0.176152 0.113905 V\n0.746985 0.748472 0.252277 Cd\n0.246985 0.252277 0.748472 Cd\n0.569325 0.582938 0.223791 O\n0.069325 0.223791 0.582938 O\n0.913945 0.529353 0.400520 O\n0.413945 0.400520 0.529353 O\n0.668122 0.230819 0.154039 O\n0.168122 0.154039 0.230819 O\n0.812547 0.266491 0.354971 O\n0.312547 0.354971 0.266491 O\n0.564432 0.967893 0.115743 O\n0.064432 0.115743 0.967893 O\n0.930943 0.914946 0.266311 O\n0.430943 0.266311 0.914946 O\n0.107263 0.692754 0.964700 O\n0.607263 0.964700 0.692754 O\n0.787048 0.936017 0.704214 O\n0.287048 0.704214 0.936017 O\n0.397409 0.783965 0.534485 O\n0.897409 0.534485 0.783965 O\n0.720936 0.544078 0.776003 O\n0.220936 0.776003 0.544078 O\n",
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{
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"structure_string": "Mg1 Mn6 Nb4 O18\n1.0\n5.332338 -0.025585 -0.435356\n-2.680281 4.856805 0.104330\n-1.183161 -0.361564 15.211005\nMg Mn Nb O\n1 6 4 18\ndirect\n0.757037 0.708744 0.450823 Mg\n0.627390 0.327889 0.685481 Mn\n0.611826 0.283163 0.978491 Mn\n0.561497 0.107987 0.481818 Mn\n0.226240 0.627399 0.561597 Mn\n0.297867 0.630076 0.005038 Mn\n0.692944 0.362914 0.178363 Mn\n0.883849 0.931398 0.869736 Nb\n0.024196 0.978561 0.134896 Nb\n0.973617 0.002364 0.668931 Nb\n0.097392 0.105366 0.330067 Nb\n0.355352 0.304117 0.085343 O\n0.596763 0.635843 0.920238 O\n0.014734 0.305987 0.237536 O\n0.386056 0.110349 0.235976 O\n0.963651 0.634118 0.085795 O\n0.661279 0.744994 0.568246 O\n0.747950 0.056704 0.754744 O\n0.942691 0.250420 0.930411 O\n0.143833 0.784014 0.435490 O\n0.293318 0.021452 0.607219 O\n0.319630 0.307540 0.735867 O\n0.874156 0.304814 0.600374 O\n0.867122 0.767815 0.241363 O\n0.230544 0.931532 0.921655 O\n0.688899 0.001166 0.081284 O\n0.811800 0.055781 0.398362 O\n0.444324 0.359981 0.404723 O\n0.912378 0.699175 0.745672 O\n",
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"formula_full": "Mg1 Mn6 Nb4 O18",
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"spacegroup": 1
},
{
"id": "mp-1096230",
"created_at": "2022-09-04T14:48:02.805375Z",
"structure_string": "Mg2 Hg1 Bi1\n1.0\n-5.494396 6.098573 8.618872\n5.494396 -6.098573 8.618872\n5.494396 6.098573 -8.618872\nMg Hg Bi\n2 1 1\ndirect\n0.000000 0.250068 0.250068 Mg\n0.000000 0.749932 0.749932 Mg\n0.000000 0.000000 0.000000 Hg\n0.000000 0.500000 0.500000 Bi\n",
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"density": 0.6586079946456661,
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"volume": 1155.2037933577506,
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"formula_full": "Mg2 Hg1 Bi1",
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{
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"created_at": "2022-09-04T14:48:02.819301Z",
"structure_string": "Hf1 Mg30 Ga1 O32\n1.0\n8.620108 0.000000 0.000000\n0.000000 8.620108 0.000000\n0.000000 0.000000 8.652930\nHf Mg Ga O\n1 30 1 32\ndirect\n0.000000 0.000000 0.500000 Hf\n0.000000 0.500000 0.000000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.000000 0.000000 Mg\n0.500000 0.000000 0.500000 Mg\n0.500000 0.500000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.000000 0.256956 0.243318 Mg\n0.000000 0.256956 0.756682 Mg\n0.000000 0.743044 0.243318 Mg\n0.000000 0.743044 0.756682 Mg\n0.500000 0.250945 0.248567 Mg\n0.500000 0.250945 0.751433 Mg\n0.500000 0.749055 0.248567 Mg\n0.500000 0.749055 0.751433 Mg\n0.256956 0.000000 0.243318 Mg\n0.256956 0.000000 0.756682 Mg\n0.250945 0.500000 0.248567 Mg\n0.250945 0.500000 0.751433 Mg\n0.743044 0.000000 0.243318 Mg\n0.743044 0.000000 0.756682 Mg\n0.749055 0.500000 0.248567 Mg\n0.749055 0.500000 0.751433 Mg\n0.250947 0.250947 0.000000 Mg\n0.254790 0.254790 0.500000 Mg\n0.250947 0.749053 0.000000 Mg\n0.254790 0.745210 0.500000 Mg\n0.749053 0.250947 0.000000 Mg\n0.745210 0.254790 0.500000 Mg\n0.749053 0.749053 0.000000 Mg\n0.745210 0.745210 0.500000 Mg\n0.000000 0.000000 0.000000 Ga\n0.271828 0.000000 0.000000 O\n0.252160 0.000000 0.500000 O\n0.252820 0.500000 0.000000 O\n0.250429 0.500000 0.500000 O\n0.728172 0.000000 0.000000 O\n0.747840 0.000000 0.500000 O\n0.747180 0.500000 0.000000 O\n0.749571 0.500000 0.500000 O\n0.248816 0.248816 0.250771 O\n0.248816 0.248816 0.749229 O\n0.248816 0.751184 0.250771 O\n0.248816 0.751184 0.749229 O\n0.751184 0.248816 0.250771 O\n0.751184 0.248816 0.749229 O\n0.751184 0.751184 0.250771 O\n0.751184 0.751184 0.749229 O\n0.000000 0.000000 0.267016 O\n0.000000 0.000000 0.732984 O\n0.000000 0.500000 0.253879 O\n0.000000 0.500000 0.746121 O\n0.500000 0.000000 0.253879 O\n0.500000 0.000000 0.746121 O\n0.500000 0.500000 0.251198 O\n0.500000 0.500000 0.748802 O\n0.000000 0.271828 0.000000 O\n0.000000 0.252160 0.500000 O\n0.000000 0.728172 0.000000 O\n0.000000 0.747840 0.500000 O\n0.500000 0.252820 0.000000 O\n0.500000 0.250429 0.500000 O\n0.500000 0.747180 0.000000 O\n0.500000 0.749571 0.500000 O\n",
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"density": 3.846408934380122,
"density_atomic": 0.09953856362830847,
"volume": 642.9668830563534,
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"formula_full": "Hf1 Mg30 Ga1 O32",
"formula_reduced": "HfMg30GaO32",
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"energy": -407.6944144,
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{
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"created_at": "2022-09-04T14:48:02.859196Z",
"structure_string": "Tb2 Pm6\n1.0\n3.651197 -6.324059 0.000000\n3.651197 6.324059 0.000000\n0.000000 0.000000 5.933016\nTb Pm\n2 6\ndirect\n0.333333 0.666667 0.750000 Tb\n0.666667 0.333333 0.250000 Tb\n0.167111 0.334223 0.250000 Pm\n0.665777 0.832889 0.250000 Pm\n0.167111 0.832889 0.250000 Pm\n0.832889 0.665777 0.750000 Pm\n0.334223 0.167111 0.750000 Pm\n0.832889 0.167111 0.750000 Pm\n",
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"density": 7.19903460720181,
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"volume": 273.9912502524885,
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"formula_full": "Tb2 Pm6",
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"updated_at": "2021-11-28T01:38:22.546000Z",
"spacegroup": 194
},
{
"id": "mp-1215910",
"created_at": "2022-09-04T14:48:02.869769Z",
"structure_string": "Y1 Mg1 Al1 Ge2\n1.0\n-2.153641 -3.733356 0.000110\n-2.156361 3.734926 0.000000\n0.000168 0.000097 -6.883464\nY Mg Al Ge\n1 1 1 2\ndirect\n0.000026 0.000013 0.005874 Y\n0.666534 0.333267 0.360827 Mg\n0.333402 0.666701 0.629651 Al\n0.333369 0.666685 0.244373 Ge\n0.666669 0.333335 0.759273 Ge\n",
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{
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"structure_string": "Sr4 H8 I8 O4\n1.0\n4.556126 0.000000 0.000000\n0.000000 9.818031 0.000000\n0.000000 0.000000 12.689507\nSr H I O\n4 8 8 4\ndirect\n0.250000 0.377828 0.698064 Sr\n0.250000 0.122172 0.198064 Sr\n0.750000 0.622172 0.301936 Sr\n0.750000 0.877828 0.801936 Sr\n0.750000 0.315439 0.875365 H\n0.750000 0.184561 0.375365 H\n0.250000 0.684561 0.124635 H\n0.250000 0.815439 0.624635 H\n0.750000 0.470371 0.849389 H\n0.750000 0.029629 0.349389 H\n0.250000 0.529629 0.150611 H\n0.250000 0.970371 0.650611 H\n0.750000 0.610336 0.603033 I\n0.750000 0.889664 0.103033 I\n0.250000 0.389664 0.396967 I\n0.250000 0.110336 0.896967 I\n0.750000 0.143430 0.608124 I\n0.750000 0.356570 0.108124 I\n0.250000 0.856570 0.391876 I\n0.250000 0.643430 0.891876 I\n0.750000 0.380050 0.815750 O\n0.750000 0.119950 0.315750 O\n0.250000 0.619950 0.184250 O\n0.250000 0.880050 0.684250 O\n",
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{
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"structure_string": "Al16 O24\n1.0\n5.629663 0.000000 0.000000\n-2.806308 -4.905848 0.000000\n-0.205926 0.008838 -14.082515\nAl O\n16 24\ndirect\n0.160247 0.330546 0.169666 Al\n0.162505 0.837405 0.034122 Al\n0.659395 0.849843 0.047087 Al\n0.661481 0.320219 0.048427 Al\n0.492500 0.990464 0.377757 Al\n0.994500 0.492049 0.376896 Al\n0.828369 0.665764 0.213034 Al\n0.842299 0.664784 0.579258 Al\n0.968650 0.010344 0.757711 Al\n0.993814 0.994085 0.376409 Al\n0.143960 0.308371 0.549138 Al\n0.491742 0.491935 0.378456 Al\n0.477481 0.205416 0.701820 Al\n0.473393 0.490172 0.881984 Al\n0.313100 0.674465 0.707337 Al\n0.529384 0.030727 0.881349 Al\n0.472033 0.989116 0.110572 O\n0.512556 0.508695 0.133884 O\n0.666714 0.345412 0.307751 O\n0.666820 0.818063 0.306860 O\n0.828825 0.661641 0.453176 O\n0.979182 0.506436 0.132525 O\n0.978700 0.977067 0.131668 O\n0.018769 0.002377 0.626997 O\n0.850540 0.169833 0.448443 O\n0.134636 0.814722 0.305485 O\n0.203240 0.360850 0.781228 O\n0.028341 0.504047 0.618154 O\n0.155691 0.324179 0.298290 O\n0.316426 0.165875 0.447591 O\n0.319691 0.642577 0.445439 O\n0.351427 0.696393 0.957491 O\n0.208725 0.889181 0.781990 O\n0.493006 0.470583 0.620856 O\n0.348959 0.173642 0.960805 O\n0.641005 0.821211 0.808279 O\n0.534545 0.973672 0.642116 O\n0.655831 0.345941 0.810337 O\n0.804432 0.157420 0.972722 O\n0.803752 0.657811 0.983557 O\n",
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{
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"structure_string": "Mn1 V1\n1.0\n1.439118 -2.083578 0.000000\n1.439118 2.083578 0.000000\n0.000000 0.000000 3.969126\nMn V\n1 1\ndirect\n0.000000 0.000000 0.000000 Mn\n0.500000 0.500000 0.500000 V\n",
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{
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"structure_string": "Ba2 Sr2 Nd2 W2 O12\n1.0\n6.068310 -0.003817 -0.041633\n-0.006678 6.077081 -0.005186\n-0.061938 -0.010731 8.539161\nBa Sr Nd W O\n2 2 2 2 12\ndirect\n0.507333 0.526865 0.248776 Ba\n0.492667 0.473135 0.751224 Ba\n0.992844 0.033679 0.253456 Sr\n0.007156 0.966321 0.746544 Sr\n-0.000000 0.500000 -0.000000 Nd\n0.500000 -0.000000 0.500000 Nd\n0.500000 -0.000000 -0.000000 W\n-0.000000 0.500000 0.500000 W\n0.237156 0.196520 0.954455 O\n0.263672 0.696426 0.525757 O\n0.762844 0.803480 0.045545 O\n0.736328 0.303574 0.474243 O\n0.296396 0.739565 0.957107 O\n0.192085 0.225872 0.546017 O\n0.703604 0.260435 0.042893 O\n0.807915 0.774128 0.453983 O\n0.413193 0.001510 0.227270 O\n0.067857 0.468739 0.270838 O\n0.586807 0.998490 0.772730 O\n0.932143 0.531261 0.729162 O\n",
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"formula_full": "Ba2 Sr2 Nd2 W2 O12",
"formula_reduced": "BaSrNdWO6",
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},
{
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"created_at": "2022-09-04T14:48:03.280877Z",
"structure_string": "Rb2 Cd26\n1.0\n0.000000 7.074506 7.074506\n7.074506 0.000000 7.074506\n7.074506 7.074506 0.000000\nRb Cd\n2 26\ndirect\n0.250000 0.250000 0.250000 Rb\n0.750000 0.750000 0.750000 Rb\n0.441039 0.198820 0.801180 Cd\n0.941039 0.698820 0.058961 Cd\n0.698820 0.941039 0.301180 Cd\n0.301180 0.698820 0.941039 Cd\n0.941039 0.058961 0.301180 Cd\n0.698820 0.058961 0.941039 Cd\n0.301180 0.941039 0.058961 Cd\n0.801180 0.441039 0.198820 Cd\n0.198820 0.801180 0.441039 Cd\n0.441039 0.558961 0.198820 Cd\n0.441039 0.801180 0.558961 Cd\n0.198820 0.558961 0.801180 Cd\n0.558961 0.441039 0.801180 Cd\n0.558961 0.198820 0.441039 Cd\n0.801180 0.198820 0.558961 Cd\n0.058961 0.941039 0.698820 Cd\n0.058961 0.301180 0.941039 Cd\n0.941039 0.301180 0.698820 Cd\n0.058961 0.698820 0.301180 Cd\n0.301180 0.058961 0.698820 Cd\n0.698820 0.301180 0.058961 Cd\n0.198820 0.441039 0.558961 Cd\n0.801180 0.558961 0.441039 Cd\n0.558961 0.801180 0.198820 Cd\n0.000000 0.000000 0.000000 Cd\n0.500000 0.500000 0.500000 Cd\n",
"nsites": 28,
"nelements": 2,
"elements": [
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"Cd"
],
"chemical_system": "Cd-Rb",
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"volume": 708.1387392365872,
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"formula_full": "Rb2 Cd26",
"formula_reduced": "RbCd13",
"formula_anonymous": "AB13",
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"updated_at": "2021-11-28T01:38:21.087000Z",
"spacegroup": 226
},
{
"id": "mp-1209960",
"created_at": "2022-09-04T14:48:03.293134Z",
"structure_string": "Na2 Y2 Cl8\n1.0\n6.683964 0.000000 0.000000\n1.353699 6.632906 0.000000\n0.269374 0.021816 7.064100\nNa Y Cl\n2 2 8\ndirect\n0.231682 0.197423 0.535451 Na\n0.768318 0.802577 0.464549 Na\n0.788898 0.299466 0.054924 Y\n0.211102 0.700534 0.945076 Y\n0.612275 0.207088 0.365476 Cl\n0.387725 0.792912 0.634524 Cl\n0.095641 0.002102 0.205684 Cl\n0.904359 0.997898 0.794316 Cl\n0.047029 0.503405 0.241253 Cl\n0.952971 0.496595 0.758747 Cl\n0.566816 0.686206 0.118176 Cl\n0.433184 0.313794 0.881824 Cl\n",
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"nelements": 3,
"elements": [
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],
"chemical_system": "Cl-Na-Y",
"density": 2.6904059818135764,
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"volume": 313.1805505610205,
"volume_molar": 15.716811323106352,
"formula_full": "Na2 Y2 Cl8",
"formula_reduced": "NaYCl4",
"formula_anonymous": "ABC4",
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"band_gap": 4.6098,
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"updated_at": "2021-11-28T01:38:27.932000Z",
"spacegroup": 2
}
]
}