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{
"id": "mp-1207304",
"created_at": "2022-09-04T14:45:22.019645Z",
"structure_string": "Lu2 Cu1 As3\n1.0\n11.173622 0.000000 0.000000\n0.000000 11.173622 0.000000\n0.000000 0.000000 39.489367\nLu Cu As\n2 1 3\ndirect\n0.500000 0.500000 0.245219 Lu\n0.500000 0.500000 0.754781 Lu\n0.500000 0.500000 0.500000 Cu\n0.500000 0.500000 0.694200 As\n0.500000 0.500000 0.305800 As\n0.500000 0.500000 -0.000000 As\n",
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"volume": 4930.240701428426,
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"formula_full": "Lu2 Cu1 As3",
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{
"id": "mp-1080854",
"created_at": "2022-09-04T14:43:44.115465Z",
"structure_string": "Ce18 Se36\n1.0\n-11.386402 0.000000 5.111178\n0.000000 -14.900275 0.000000\n11.390433 0.000000 23.968503\nCe Se\n18 36\ndirect\n0.555494 0.824162 0.491076 Ce\n0.944506 0.824162 0.008924 Ce\n0.444506 0.175838 0.508924 Ce\n0.055494 0.175838 0.991076 Ce\n0.754343 0.397823 0.444350 Ce\n0.745657 0.397823 0.055650 Ce\n0.245657 0.602177 0.555650 Ce\n0.254343 0.602177 0.944350 Ce\n0.890297 0.648196 0.178541 Ce\n0.609703 0.648196 0.321459 Ce\n0.109703 0.351804 0.821459 Ce\n0.390297 0.351804 0.678541 Ce\n0.148204 0.346724 0.421067 Ce\n0.351796 0.346724 0.078933 Ce\n0.851796 0.653276 0.578933 Ce\n0.648204 0.653276 0.921067 Ce\n0.750000 0.495905 0.750000 Ce\n0.250000 0.504095 0.250000 Ce\n0.398765 0.721153 0.529335 Se\n0.101235 0.721153 0.970665 Se\n0.601235 0.278847 0.470665 Se\n0.898765 0.278847 0.029335 Se\n0.500000 0.000000 0.500000 Se\n-0.000000 0.000000 0.000000 Se\n0.737120 0.797718 0.546382 Se\n0.762880 0.797718 0.953618 Se\n0.262880 0.202282 0.453618 Se\n0.237120 0.202282 0.046382 Se\n0.586139 0.775214 0.393948 Se\n0.913861 0.775214 0.106052 Se\n0.413861 0.224786 0.606052 Se\n0.086139 0.224786 0.893948 Se\n0.796638 0.509809 0.522232 Se\n0.703362 0.509809 0.977768 Se\n0.203362 0.490191 0.477768 Se\n0.296638 0.490191 0.022232 Se\n0.936652 0.308041 0.423963 Se\n0.563348 0.308041 0.076037 Se\n0.063348 0.691959 0.576037 Se\n0.436652 0.691959 0.923963 Se\n0.683648 0.494569 0.363779 Se\n0.816352 0.494569 0.136221 Se\n0.316352 0.505431 0.636221 Se\n0.183648 0.505431 0.863779 Se\n0.082131 0.611514 0.223900 Se\n0.417869 0.611514 0.276100 Se\n0.917869 0.388486 0.776100 Se\n0.582131 0.388486 0.723900 Se\n0.750000 0.699407 0.250000 Se\n0.250000 0.300593 0.750000 Se\n0.198468 0.392105 0.326056 Se\n0.301532 0.392105 0.173944 Se\n0.801532 0.607895 0.673944 Se\n0.698468 0.607895 0.826056 Se\n",
"nsites": 54,
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"elements": [
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],
"chemical_system": "Ce-Se",
"density": 1.805480787480306,
"density_atomic": 0.010944509500972512,
"volume": 4933.980823462362,
"volume_molar": 55.024309307464925,
"formula_full": "Ce18 Se36",
"formula_reduced": "CeSe2",
"formula_anonymous": "AB2",
"energy": -307.99885190000003,
"energy_per_atom": -5.703682442592593,
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"energy_uncorrected": -291.0068519,
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"updated_at": "2021-11-28T01:36:16.744000Z",
"spacegroup": 13
},
{
"id": "mp-1207354",
"created_at": "2022-09-04T14:41:03.557930Z",
"structure_string": "La2 Ag1 As3\n1.0\n10.609068 0.000000 0.000000\n0.000000 10.609068 0.000000\n0.000000 0.000000 43.932983\nLa Ag As\n2 1 3\ndirect\n0.500000 0.500000 0.247719 La\n0.500000 0.500000 0.752281 La\n0.500000 0.500000 0.500000 Ag\n0.500000 0.500000 0.696089 As\n0.500000 0.500000 0.303911 As\n0.500000 0.500000 0.000000 As\n",
"nsites": 6,
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"elements": [
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"chemical_system": "Ag-As-La",
"density": 0.20499804799754962,
"density_atomic": 0.001213405870809142,
"volume": 4944.7593293734335,
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"formula_full": "La2 Ag1 As3",
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"formula_anonymous": "AB2C3",
"energy": -14.55101068,
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"updated_at": "2021-11-28T01:35:10.915000Z",
"spacegroup": 123
},
{
"id": "mp-1207375",
"created_at": "2022-09-04T14:48:00.013008Z",
"structure_string": "Er2 S2 Br2\n1.0\n10.643556 0.000000 0.000000\n0.000000 13.592218 0.000000\n0.000000 0.000000 34.238955\nEr S Br\n2 2 2\ndirect\n0.500000 0.500000 0.116074 Er\n0.500000 0.500000 0.883926 Er\n0.500000 0.500000 0.049826 S\n0.500000 0.500000 0.950174 S\n0.500000 0.500000 0.671677 Br\n0.500000 0.500000 0.328323 Br\n",
"nsites": 6,
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"elements": [
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],
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"density_atomic": 0.0012113054418141497,
"volume": 4953.333645569949,
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"formula_full": "Er2 S2 Br2",
"formula_reduced": "ErSBr",
"formula_anonymous": "ABC",
"energy": -17.799739510000002,
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"updated_at": "2021-11-28T01:38:31.715000Z",
"spacegroup": 47
},
{
"id": "mp-1180797",
"created_at": "2022-09-04T14:46:24.262692Z",
"structure_string": "Mg8 Si4\n1.0\n10.735539 0.000000 0.000000\n0.000000 19.942582 0.000000\n0.000000 0.000000 23.156593\nMg Si\n8 4\ndirect\n0.250000 0.525458 0.340049 Mg\n0.250000 0.025458 0.159951 Mg\n0.750000 0.474542 0.659951 Mg\n0.750000 0.974542 0.840049 Mg\n0.250000 0.646503 0.234492 Mg\n0.250000 0.146503 0.265508 Mg\n0.750000 0.353497 0.765508 Mg\n0.750000 0.853497 0.734492 Mg\n0.250000 0.752820 0.624833 Si\n0.250000 0.252820 0.875167 Si\n0.750000 0.247180 0.375167 Si\n0.750000 0.747180 0.124833 Si\n",
"nsites": 12,
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"elements": [
"Mg",
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],
"chemical_system": "Mg-Si",
"density": 0.10275407850777936,
"density_atomic": 0.0024204791336588792,
"volume": 4957.696116082764,
"volume_molar": 248.79953213629756,
"formula_full": "Mg8 Si4",
"formula_reduced": "Mg2Si",
"formula_anonymous": "AB2",
"energy": -3.5020612900000003,
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"updated_at": "2021-11-28T01:37:38.005000Z",
"spacegroup": 62
},
{
"id": "mp-776782",
"created_at": "2022-09-04T14:39:10.596685Z",
"structure_string": "Ba24 Y4 I60\n1.0\n8.636689 8.354691 0.000000\n-8.636689 8.354691 0.000000\n0.000000 0.027543 34.384851\nBa Y I\n24 4 60\ndirect\n0.005195 0.026609 0.616126 Ba\n0.026609 0.005195 0.116126 Ba\n0.944631 0.454082 0.635125 Ba\n0.181853 0.248770 0.742537 Ba\n0.454082 0.944631 0.135125 Ba\n0.248770 0.181853 0.242537 Ba\n0.436222 0.079822 0.629166 Ba\n0.224226 0.321246 0.523410 Ba\n0.079822 0.436222 0.129166 Ba\n0.321246 0.224226 0.023410 Ba\n0.393757 0.542201 0.642716 Ba\n0.542201 0.393757 0.142716 Ba\n0.457799 0.606243 0.857284 Ba\n0.606243 0.457799 0.357284 Ba\n0.678754 0.775774 0.976590 Ba\n0.920178 0.563778 0.870834 Ba\n0.775774 0.678754 0.476590 Ba\n0.563778 0.920178 0.370834 Ba\n0.751230 0.818147 0.757463 Ba\n0.545918 0.055369 0.864875 Ba\n0.818147 0.751230 0.257463 Ba\n0.055369 0.545918 0.364875 Ba\n0.973391 0.994805 0.883874 Ba\n0.994805 0.973391 0.383874 Ba\n0.252358 0.292945 0.886890 Y\n0.292945 0.252358 0.386890 Y\n0.707055 0.747642 0.613110 Y\n0.747642 0.707055 0.113110 Y\n0.177834 0.101525 0.945752 I\n0.101525 0.177834 0.445752 I\n0.215917 0.089850 0.828432 I\n0.243165 0.042837 0.556555 I\n0.089850 0.215917 0.328432 I\n0.042837 0.243165 0.056555 I\n0.469320 0.240631 0.936485 I\n0.154808 0.512260 0.702471 I\n0.240631 0.469320 0.436485 I\n0.707985 0.013417 0.612682 I\n0.512260 0.154808 0.202471 I\n0.458366 0.319262 0.828274 I\n0.013417 0.707985 0.112682 I\n0.169689 0.558814 0.578797 I\n0.434499 0.292003 0.698812 I\n0.264065 0.493612 0.938345 I\n0.740307 0.038788 0.938911 I\n0.997432 0.788949 0.812616 I\n0.319262 0.458366 0.328274 I\n0.558814 0.169689 0.078797 I\n0.292003 0.434499 0.198812 I\n0.493612 0.264065 0.438345 I\n0.038788 0.740307 0.438911 I\n0.788949 0.997432 0.312616 I\n0.187739 0.479361 0.823273 I\n0.463675 0.334155 0.577570 I\n0.787963 0.069519 0.808211 I\n0.479361 0.187739 0.323273 I\n0.334155 0.463675 0.077570 I\n0.069519 0.787963 0.308211 I\n0.930481 0.212037 0.691789 I\n0.665845 0.536325 0.922430 I\n0.520639 0.812261 0.676727 I\n0.212037 0.930481 0.191789 I\n0.536325 0.665845 0.422430 I\n0.812261 0.520639 0.176727 I\n0.211051 0.002568 0.687384 I\n0.961212 0.259693 0.561089 I\n0.506388 0.735935 0.561655 I\n0.707997 0.565501 0.801188 I\n0.441186 0.830311 0.921203 I\n0.680738 0.541634 0.671726 I\n0.002568 0.211051 0.187384 I\n0.259693 0.961212 0.061089 I\n0.735935 0.506388 0.061655 I\n0.565501 0.707997 0.301188 I\n0.830311 0.441186 0.421203 I\n0.986583 0.292015 0.887318 I\n0.541634 0.680738 0.171726 I\n0.487740 0.845192 0.797529 I\n0.292015 0.986583 0.387318 I\n0.759369 0.530680 0.563515 I\n0.845192 0.487740 0.297529 I\n0.530680 0.759369 0.063515 I\n0.957163 0.756835 0.943445 I\n0.910150 0.784083 0.671568 I\n0.756835 0.957163 0.443445 I\n0.784083 0.910150 0.171568 I\n0.898475 0.822166 0.554248 I\n0.822166 0.898475 0.054248 I\n",
"nsites": 88,
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"elements": [
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],
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"density": 3.7699361109774654,
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"volume": 4962.206299854846,
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"formula_full": "Ba24 Y4 I60",
"formula_reduced": "Ba6YI15",
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"energy": -333.98313367000003,
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"updated_at": "2021-11-28T01:34:35.101000Z",
"spacegroup": 15
},
{
"id": "mp-867030",
"created_at": "2022-09-04T14:42:13.123196Z",
"structure_string": "Ca32 Sn40 S112\n1.0\n-14.204139 0.000000 0.000000\n0.000000 0.000000 -15.970372\n0.000000 -21.887334 0.000000\nCa Sn S\n32 40 112\ndirect\n0.412317 0.717293 0.631690 Ca\n0.912317 0.282707 0.868310 Ca\n0.587683 0.782707 0.131690 Ca\n0.087683 0.217293 0.368310 Ca\n0.587683 0.282707 0.368310 Ca\n0.087683 0.717293 0.131690 Ca\n0.412317 0.217293 0.868310 Ca\n0.912317 0.782707 0.631690 Ca\n0.373469 0.799799 0.994487 Ca\n0.873469 0.200201 0.505513 Ca\n0.626531 0.700201 0.494487 Ca\n0.126531 0.299799 0.005513 Ca\n0.626531 0.200201 0.005513 Ca\n0.126531 0.799799 0.494487 Ca\n0.373469 0.299799 0.505513 Ca\n0.873469 0.700201 0.994487 Ca\n0.139113 0.704506 0.810326 Ca\n0.639113 0.295494 0.689674 Ca\n0.860887 0.795494 0.310326 Ca\n0.360887 0.204506 0.189674 Ca\n0.860887 0.295494 0.189674 Ca\n0.360887 0.704506 0.310326 Ca\n0.139113 0.204506 0.689674 Ca\n0.639113 0.795494 0.810326 Ca\n0.109136 0.876224 0.956923 Ca\n0.609136 0.123776 0.543077 Ca\n0.890864 0.623776 0.456923 Ca\n0.390864 0.376224 0.043077 Ca\n0.890864 0.123776 0.043077 Ca\n0.390864 0.876224 0.456923 Ca\n0.109136 0.376224 0.543077 Ca\n0.609136 0.623776 0.956923 Ca\n0.382887 0.593808 0.796294 Sn\n0.882887 0.406192 0.703706 Sn\n0.617113 0.906192 0.296294 Sn\n0.117113 0.093808 0.203706 Sn\n0.617113 0.406192 0.203706 Sn\n0.117113 0.593808 0.296294 Sn\n0.382887 0.093808 0.703706 Sn\n0.882887 0.906192 0.796294 Sn\n0.321848 0.925982 0.853615 Sn\n0.821848 0.074018 0.646385 Sn\n0.678152 0.574018 0.353615 Sn\n0.178152 0.425982 0.146385 Sn\n0.678152 0.074018 0.146385 Sn\n0.178152 0.925982 0.353615 Sn\n0.321848 0.425982 0.646385 Sn\n0.821848 0.574018 0.853615 Sn\n0.170122 0.928833 0.656619 Sn\n0.670122 0.071167 0.843381 Sn\n0.829878 0.571167 0.156619 Sn\n0.329878 0.428833 0.343381 Sn\n0.829878 0.071167 0.343381 Sn\n0.329878 0.928833 0.156619 Sn\n0.170122 0.428833 0.843381 Sn\n0.670122 0.571167 0.656619 Sn\n0.120430 0.564585 0.980673 Sn\n0.620430 0.435415 0.519327 Sn\n0.879570 0.935415 0.480673 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