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{
"id": "mp-755647",
"created_at": "2022-09-04T14:48:11.293568Z",
"structure_string": "Ca2 Pt6 O8\n1.0\n5.875153 0.000000 0.000000\n0.000000 5.875153 0.000000\n0.000000 0.000000 5.875153\nCa Pt O\n2 6 8\ndirect\n0.000000 0.000000 0.000000 Ca\n0.500000 0.500000 0.500000 Ca\n0.000000 0.500000 0.250000 Pt\n0.000000 0.500000 0.750000 Pt\n0.250000 0.000000 0.500000 Pt\n0.500000 0.250000 0.000000 Pt\n0.500000 0.750000 0.000000 Pt\n0.750000 0.000000 0.500000 Pt\n0.250000 0.250000 0.250000 O\n0.250000 0.750000 0.250000 O\n0.250000 0.250000 0.750000 O\n0.250000 0.750000 0.750000 O\n0.750000 0.250000 0.250000 O\n0.750000 0.250000 0.750000 O\n0.750000 0.750000 0.250000 O\n0.750000 0.750000 0.750000 O\n",
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{
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"structure_string": "Li4 H4 S4\n1.0\n3.943035 0.000000 0.000000\n0.000000 6.165266 0.000000\n0.000000 0.000000 7.856314\nLi H S\n4 4 4\ndirect\n0.499273 0.250040 0.248587 Li\n0.499273 0.749960 0.248587 Li\n0.500727 0.749960 0.748587 Li\n0.500727 0.250040 0.748587 Li\n0.013507 0.000000 0.933768 H\n0.986493 0.000000 0.433768 H\n0.875431 0.500000 0.499636 H\n0.124569 0.500000 0.999636 H\n0.002339 0.000000 0.762256 S\n0.997661 0.000000 0.262256 S\n0.533380 0.500000 0.499775 S\n0.466620 0.500000 0.999775 S\n",
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"density": 1.3916150645167962,
"density_atomic": 0.06283186663312398,
"volume": 190.98589048878878,
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"formula_full": "Li4 H4 S4",
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"formula_anonymous": "ABC",
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"updated_at": "2021-11-28T01:38:24.739000Z",
"spacegroup": 26
},
{
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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",
"nsites": 8,
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"density": 7.19903460720181,
"density_atomic": 0.029198012683353345,
"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",
"nsites": 5,
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"elements": [
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],
"chemical_system": "Al-Ge-Mg-Y",
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"formula_full": "Y1 Mg1 Al1 Ge2",
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"formula_anonymous": "ABCD2",
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"updated_at": "2021-11-28T01:38:22.920000Z",
"spacegroup": 156
},
{
"id": "mp-703295",
"created_at": "2022-09-04T14:48:02.880865Z",
"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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"elements": [
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"chemical_system": "H-I-O-Sr",
"density": 4.206062467823765,
"density_atomic": 0.04228110871056603,
"volume": 567.6293912794773,
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"formula_full": "Sr4 H8 I8 O4",
"formula_reduced": "SrH2I2O",
"formula_anonymous": "ABC2D2",
"energy": -104.80182694,
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"total_magnetization": 1.8e-06,
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"updated_at": "2021-11-28T01:38:21.198000Z",
"spacegroup": 62
},
{
"id": "mp-684591",
"created_at": "2022-09-04T14:48:02.885082Z",
"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",
"nsites": 40,
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"elements": [
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],
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"density": 3.4825522629887815,
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"volume": 388.93471519816154,
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"formula_full": "Al16 O24",
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"energy": -310.72686921,
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"updated_at": "2021-11-28T01:38:24.312000Z",
"spacegroup": 1
},
{
"id": "mp-1201460",
"created_at": "2022-09-04T14:48:11.375667Z",
"structure_string": "Ba40 In24 F152\n1.0\n15.250207 0.000000 0.000000\n-0.000000 15.250207 0.000000\n0.000000 0.000000 15.796683\nBa In F\n40 24 152\ndirect\n0.271090 0.935316 0.250972 Ba\n0.728910 0.064684 0.750972 Ba\n0.935316 0.728910 0.500972 Ba\n0.064684 0.271090 0.000972 Ba\n0.730166 0.052781 0.247634 Ba\n0.269834 0.947219 0.747634 Ba\n0.052781 0.269834 0.497634 Ba\n0.947219 0.730166 0.997634 Ba\n0.076167 0.723648 0.253062 Ba\n0.923833 0.276352 0.753062 Ba\n0.723648 0.923833 0.503062 Ba\n0.276352 0.076167 0.003062 Ba\n0.916621 0.282877 0.238152 Ba\n0.083379 0.717123 0.738152 Ba\n0.282877 0.083379 0.488152 Ba\n0.717123 0.916621 0.988152 Ba\n0.789611 0.544396 0.265810 Ba\n0.210389 0.455604 0.765810 Ba\n0.544396 0.210389 0.515810 Ba\n0.455604 0.789611 0.015810 Ba\n0.218340 0.435171 0.261925 Ba\n0.781660 0.564829 0.761925 Ba\n0.435171 0.781660 0.511925 Ba\n0.564829 0.218340 0.011925 Ba\n0.602515 0.775775 0.261435 Ba\n0.397485 0.224225 0.761435 Ba\n0.775775 0.397485 0.511435 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