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{
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{
"id": "mp-1105908",
"created_at": "2022-09-04T14:41:21.145192Z",
"structure_string": "La10 Sn6\n1.0\n4.783473 -8.285218 0.000000\n4.783473 8.285218 0.000000\n0.000000 0.000000 6.944502\nLa Sn\n10 6\ndirect\n0.666667 0.333333 0.000000 La\n0.333333 0.666667 0.000000 La\n0.333333 0.666667 0.500000 La\n0.666667 0.333333 0.500000 La\n0.751254 0.751254 0.750000 La\n0.248746 0.000000 0.750000 La\n0.000000 0.248746 0.750000 La\n0.248746 0.248746 0.250000 La\n0.751254 0.000000 0.250000 La\n0.000000 0.751254 0.250000 La\n0.389729 0.389729 0.750000 Sn\n0.610271 0.000000 0.750000 Sn\n0.000000 0.610271 0.750000 Sn\n0.610271 0.610271 0.250000 Sn\n0.389729 0.000000 0.250000 Sn\n0.000000 0.389729 0.250000 Sn\n",
"nsites": 16,
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"elements": [
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"density": 6.339015682170065,
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"volume": 550.4506260152278,
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"formula_full": "La10 Sn6",
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"spacegroup": 193
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{
"id": "mp-541637",
"created_at": "2022-09-04T14:42:47.562118Z",
"structure_string": "Er4 I5\n1.0\n1.966369 9.257746 0.000000\n-1.966369 9.257746 0.000000\n0.000000 2.069144 8.504830\nEr I\n4 5\ndirect\n0.000395 0.000395 0.196064 Er\n0.999605 0.999605 0.803936 Er\n0.633473 0.633473 0.932523 Er\n0.366527 0.366527 0.067477 Er\n0.167899 0.167899 0.653492 I\n0.832101 0.832101 0.346508 I\n0.174586 0.174586 0.175246 I\n0.825414 0.825414 0.824754 I\n0.500000 0.500000 0.500000 I\n",
"nsites": 9,
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"elements": [
"Er",
"I"
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"density": 6.990587250843553,
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"volume": 309.64631269088767,
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"formula_full": "Er4 I5",
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"formula_anonymous": "A4B5",
"energy": -36.12165927,
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"updated_at": "2021-11-28T01:36:08.963000Z",
"spacegroup": 12
},
{
"id": "mp-861898",
"created_at": "2022-09-04T14:39:41.779019Z",
"structure_string": "Rb6 Ge2 P2 Se14\n1.0\n-7.425431 0.000000 0.000000\n3.657693 9.319540 0.000000\n-0.099877 -2.530301 -11.932432\nRb Ge P Se\n6 2 2 14\ndirect\n0.940801 0.480175 0.210326 Rb\n0.059199 0.519825 0.789674 Rb\n0.319708 0.125819 0.604019 Rb\n0.680292 0.874181 0.395981 Rb\n0.385522 0.194052 0.988783 Rb\n0.614478 0.805948 0.011217 Rb\n0.601050 0.563578 0.628096 Ge\n0.398950 0.436422 0.371904 Ge\n0.769355 0.071415 0.780625 P\n0.230645 0.928585 0.219375 P\n0.890019 0.223708 0.943455 Se\n0.109981 0.776292 0.056545 Se\n0.955510 0.934579 0.805193 Se\n0.044490 0.065421 0.194807 Se\n0.916761 0.762608 0.633293 Se\n0.083239 0.237392 0.366707 Se\n0.650451 0.391579 0.468841 Se\n0.349549 0.608421 0.531159 Se\n0.530571 0.484654 0.794039 Se\n0.469429 0.515346 0.205961 Se\n0.536216 0.070262 0.224061 Se\n0.463784 0.929738 0.775939 Se\n0.846293 0.166753 0.632194 Se\n0.153707 0.833247 0.367806 Se\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Rb",
"Ge",
"P",
"Se"
],
"chemical_system": "Ge-P-Rb-Se",
"density": 3.6709605270659353,
"density_atomic": 0.0290647191061138,
"volume": 825.7434008695294,
"volume_molar": 20.719762465322553,
"formula_full": "Rb6 Ge2 P2 Se14",
"formula_reduced": "Rb3GePSe7",
"formula_anonymous": "ABC3D7",
"energy": -97.7860488,
"energy_per_atom": -4.0744187,
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"updated_at": "2021-11-28T01:34:34.256000Z",
"spacegroup": 2
},
{
"id": "mp-29373",
"created_at": "2022-09-04T14:44:09.017540Z",
"structure_string": "K4 Al4 Sb16\n1.0\n4.279202 0.000000 0.000000\n0.000000 10.550591 0.000000\n0.000000 0.000000 18.289907\nK Al Sb\n4 4 16\ndirect\n0.250000 0.323646 0.934435 K\n0.750000 0.676354 0.065565 K\n0.250000 0.823646 0.565565 K\n0.750000 0.176354 0.434435 K\n0.250000 0.180786 0.131627 Al\n0.750000 0.819214 0.868373 Al\n0.250000 0.680786 0.368373 Al\n0.750000 0.319214 0.631627 Al\n0.750000 0.828794 0.399110 Sb\n0.250000 0.171206 0.600890 Sb\n0.750000 0.328794 0.100890 Sb\n0.250000 0.671206 0.899110 Sb\n0.750000 0.387100 0.774618 Sb\n0.250000 0.612900 0.225382 Sb\n0.750000 0.887100 0.725382 Sb\n0.250000 0.112900 0.274618 Sb\n0.750000 0.535820 0.549682 Sb\n0.250000 0.464180 0.450318 Sb\n0.750000 0.035820 0.950318 Sb\n0.250000 0.964180 0.049682 Sb\n0.750000 0.929840 0.252872 Sb\n0.250000 0.070160 0.747128 Sb\n0.750000 0.429840 0.247128 Sb\n0.250000 0.570160 0.752872 Sb\n",
"nsites": 24,
"nelements": 3,
"elements": [
"K",
"Al",
"Sb"
],
"chemical_system": "Al-K-Sb",
"density": 4.449152085753817,
"density_atomic": 0.029064320166276872,
"volume": 825.7547351080667,
"volume_molar": 20.720046866905385,
"formula_full": "K4 Al4 Sb16",
"formula_reduced": "KAlSb4",
"formula_anonymous": "ABC4",
"energy": -93.8224067,
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"updated_at": "2021-11-28T01:36:33.645000Z",
"spacegroup": 62
},
{
"id": "mp-1187902",
"created_at": "2022-09-04T14:44:25.228515Z",
"structure_string": "Yb4 Mg2\n1.0\n1.949208 6.831976 0.000000\n-1.949208 6.831976 0.000000\n0.000000 2.308672 7.751293\nYb Mg\n4 2\ndirect\n0.023048 0.023048 0.760658 Yb\n0.319228 0.319228 0.631636 Yb\n0.680772 0.680772 0.368364 Yb\n0.976952 0.976952 0.239342 Yb\n0.333030 0.333030 0.043513 Mg\n0.666970 0.666970 0.956487 Mg\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Yb",
"Mg"
],
"chemical_system": "Mg-Yb",
"density": 5.9583199024458935,
"density_atomic": 0.029063143343849213,
"volume": 206.4470428753472,
"volume_molar": 20.720885861351597,
"formula_full": "Yb4 Mg2",
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"formula_anonymous": "AB2",
"energy": -9.41274678,
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"updated_at": "2021-11-28T01:36:38.097000Z",
"spacegroup": 12
},
{
"id": "mp-567424",
"created_at": "2022-09-04T14:42:55.261016Z",
"structure_string": "K32 Nb4 As20 Pb4\n1.0\n4.740213 16.051548 0.000000\n-4.740213 16.051548 0.000000\n0.000000 1.204237 13.566841\nK Nb As Pb\n32 4 20 4\ndirect\n0.638132 0.714869 0.282521 K\n0.986012 0.933579 0.618629 K\n0.392847 0.734339 0.289644 K\n0.191519 0.276391 0.945280 K\n0.599021 0.361713 0.392767 K\n0.808481 0.723609 0.054720 K\n0.361868 0.285131 0.717479 K\n0.820913 0.478087 0.041515 K\n0.285131 0.361868 0.217479 K\n0.155828 0.073434 0.101349 K\n0.478087 0.820913 0.541515 K\n0.066421 0.013988 0.881371 K\n0.844172 0.926566 0.898651 K\n0.521913 0.179087 0.458485 K\n0.179087 0.521913 0.958485 K\n0.068744 0.379132 0.668893 K\n0.926566 0.844172 0.398651 K\n0.361713 0.599021 0.892767 K\n0.638287 0.400979 0.107233 K\n0.073434 0.155828 0.601349 K\n0.379132 0.068744 0.168893 K\n0.607153 0.265661 0.710356 K\n0.620868 0.931256 0.831107 K\n0.400979 0.638287 0.607233 K\n0.723609 0.808481 0.554720 K\n0.276391 0.191519 0.445280 K\n0.933579 0.986012 0.118629 K\n0.265661 0.607153 0.210356 K\n0.931256 0.620868 0.331107 K\n0.714869 0.638132 0.782521 K\n0.013988 0.066421 0.381371 K\n0.734339 0.392847 0.789644 K\n0.682548 0.003711 0.182175 Nb\n0.003711 0.682548 0.682175 Nb\n0.317452 0.996289 0.817825 Nb\n0.996289 0.317452 0.317825 Nb\n0.237035 0.046067 0.350379 As\n0.401539 0.028715 0.685683 As\n0.529473 0.117814 0.028021 As\n0.882186 0.470527 0.471979 As\n0.198679 0.614384 0.737691 As\n0.971285 0.598461 0.814317 As\n0.729204 0.213921 0.921843 As\n0.786079 0.270796 0.578157 As\n0.213921 0.729204 0.421843 As\n0.046067 0.237035 0.850379 As\n0.614384 0.198679 0.237691 As\n0.598461 0.971285 0.314317 As\n0.028715 0.401539 0.185683 As\n0.953933 0.762965 0.149621 As\n0.270796 0.786079 0.078157 As\n0.470527 0.882186 0.971979 As\n0.117814 0.529473 0.528021 As\n0.385616 0.801321 0.762309 As\n0.762965 0.953933 0.649621 As\n0.801321 0.385616 0.262309 As\n0.475273 0.705511 0.964336 Pb\n0.524727 0.294489 0.035664 Pb\n0.705511 0.475273 0.464336 Pb\n0.294489 0.524727 0.535664 Pb\n",
"nsites": 60,
"nelements": 4,
"elements": [
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"Nb",
"As",
"Pb"
],
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"density": 3.177042514067846,
"density_atomic": 0.029062150047364014,
"volume": 2064.540988956944,
"volume_molar": 20.72159406714721,
"formula_full": "K32 Nb4 As20 Pb4",
"formula_reduced": "K8NbAs5Pb",
"formula_anonymous": "ABC5D8",
"energy": -211.74012135,
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"updated_at": "2021-11-28T01:35:58.898000Z",
"spacegroup": 15
},
{
"id": "mp-1234329",
"created_at": "2022-09-04T14:44:59.544859Z",
"structure_string": "Rb12 Mg1 Cl4 O4\n1.0\n8.167798 -0.147601 -0.071171\n-0.122940 7.807363 0.532012\n-0.101146 0.728165 11.384881\nRb Mg Cl O\n12 1 4 4\ndirect\n0.040218 0.530999 0.240829 Rb\n0.245457 0.315132 0.618197 Rb\n0.189584 0.200760 0.028895 Rb\n0.240366 0.728483 0.908499 Rb\n0.215823 0.811079 0.525385 Rb\n0.457076 0.859030 0.198384 Rb\n0.568361 0.011819 0.741590 Rb\n0.707074 0.246895 0.049799 Rb\n0.828675 0.231629 0.468474 Rb\n0.770108 0.752867 0.000096 Rb\n0.747207 0.729561 0.474016 Rb\n0.888220 0.488058 0.758255 Rb\n0.409300 0.222732 0.359179 Mg\n0.910676 0.953721 0.227283 Cl\n0.640961 0.496308 0.258565 Cl\n0.502081 0.593247 0.723265 Cl\n0.974794 0.983338 0.730890 Cl\n0.989763 0.487351 0.992402 O\n0.003793 0.527893 0.529787 O\n0.476194 0.974461 0.977649 O\n0.494270 0.112971 0.504037 O\n",
"nsites": 21,
"nelements": 4,
"elements": [
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"Mg",
"Cl",
"O"
],
"chemical_system": "Cl-Mg-O-Rb",
"density": 2.8857129813590014,
"density_atomic": 0.029062146189508403,
"volume": 722.5894420550784,
"volume_molar": 20.72159681783593,
"formula_full": "Rb12 Mg1 Cl4 O4",
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"formula_anonymous": "AB4C4D12",
"energy": -69.03116563,
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"updated_at": "2021-11-28T01:36:49.717000Z",
"spacegroup": 1
},
{
"id": "mp-27975",
"created_at": "2022-09-04T14:39:47.779007Z",
"structure_string": "Nd2 Br6\n1.0\n2.062842 -7.189779 0.000000\n2.062842 7.189779 0.000000\n0.000000 0.000000 9.280261\nNd Br\n2 6\ndirect\n0.259061 0.740939 0.250000 Nd\n0.740939 0.259061 0.750000 Nd\n0.656734 0.343266 0.432632 Br\n0.343266 0.656734 0.567368 Br\n0.097389 0.902611 0.750000 Br\n0.902611 0.097389 0.250000 Br\n0.656734 0.343266 0.067368 Br\n0.343266 0.656734 0.932632 Br\n",
"nsites": 8,
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"elements": [
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"Br"
],
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"density": 4.632192476810136,
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"volume": 275.278119365362,
"volume_molar": 20.722044787078648,
"formula_full": "Nd2 Br6",
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"formula_anonymous": "AB3",
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"updated_at": "2021-11-28T01:34:41.596000Z",
"spacegroup": 63
},
{
"id": "mp-11027",
"created_at": "2022-09-04T14:44:57.713884Z",
"structure_string": "Cs6 Hg40\n1.0\n11.654230 0.000000 0.000000\n0.000000 11.654230 0.000000\n0.000000 0.000000 11.654230\nCs Hg\n6 40\ndirect\n0.000000 0.250000 0.500000 Cs\n0.000000 0.750000 0.500000 Cs\n0.500000 0.000000 0.750000 Cs\n0.500000 0.000000 0.250000 Cs\n0.750000 0.500000 0.000000 Cs\n0.250000 0.500000 0.000000 Cs\n0.500000 0.634594 0.754980 Hg\n0.365406 0.754980 0.500000 Hg\n0.634594 0.245020 0.500000 Hg\n0.000000 0.254980 0.134594 Hg\n0.134594 0.000000 0.254980 Hg\n0.865406 0.000000 0.254980 Hg\n0.000000 0.745020 0.865406 Hg\n0.865406 0.000000 0.745020 Hg\n0.000000 0.745020 0.134594 Hg\n0.000000 0.254980 0.865406 Hg\n0.134594 0.000000 0.745020 Hg\n0.254980 0.865406 0.000000 Hg\n0.745020 0.134594 0.000000 Hg\n0.745020 0.865406 0.000000 Hg\n0.634594 0.754980 0.500000 Hg\n0.365406 0.245020 0.500000 Hg\n0.500000 0.365406 0.754980 Hg\n0.500000 0.365406 0.245020 Hg\n0.245020 0.500000 0.634594 Hg\n0.245020 0.500000 0.365406 Hg\n0.250000 0.250000 0.250000 Hg\n0.750000 0.250000 0.750000 Hg\n0.750000 0.750000 0.250000 Hg\n0.250000 0.750000 0.750000 Hg\n0.750000 0.750000 0.750000 Hg\n0.250000 0.750000 0.250000 Hg\n0.250000 0.250000 0.750000 Hg\n0.750000 0.250000 0.250000 Hg\n0.250000 0.000000 0.500000 Hg\n0.750000 0.000000 0.500000 Hg\n0.000000 0.500000 0.250000 Hg\n0.000000 0.500000 0.750000 Hg\n0.500000 0.750000 0.000000 Hg\n0.500000 0.250000 0.000000 Hg\n0.500000 0.634594 0.245020 Hg\n0.754980 0.500000 0.365406 Hg\n0.754980 0.500000 0.634594 Hg\n0.254980 0.134594 0.000000 Hg\n0.500000 0.500000 0.500000 Hg\n0.000000 0.000000 0.000000 Hg\n",
"nsites": 46,
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"elements": [
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],
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"density": 9.25375028392393,
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"volume": 1582.890068957542,
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"formula_full": "Cs6 Hg40",
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"energy": -24.29604179,
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"updated_at": "2021-11-28T01:36:54.012000Z",
"spacegroup": 223
},
{
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"formula_full": "Ag1 Sb1 Te16 Pb14",
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"updated_at": "2021-11-28T01:36:56.424000Z",
"spacegroup": 139
},
{
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"structure_string": "K12 Te4 S16\n1.0\n-6.505398 6.505398 6.505398\n6.505398 -6.505398 6.505398\n6.505398 6.505398 -6.505398\nK Te S\n12 4 16\ndirect\n0.250000 0.500000 0.750000 K\n0.500000 0.250000 0.750000 K\n0.750000 0.250000 0.500000 K\n0.250000 0.750000 0.500000 K\n0.500000 0.750000 0.250000 K\n0.750000 0.500000 0.250000 K\n0.000000 0.250763 0.250763 K\n0.749237 0.749237 0.000000 K\n0.749237 0.000000 0.749237 K\n0.250763 0.250763 0.000000 K\n0.250763 0.000000 0.250763 K\n0.000000 0.749237 0.749237 K\n0.452751 0.000000 0.000000 Te\n0.547249 0.547249 0.547249 Te\n0.000000 0.000000 0.452751 Te\n0.000000 0.452751 0.000000 Te\n0.000000 0.000000 0.000000 S\n0.000000 0.500000 0.500000 S\n0.500000 0.500000 0.000000 S\n0.500000 0.000000 0.500000 S\n0.499690 0.202716 0.202716 S\n0.296974 0.797284 0.000000 S\n0.296974 0.000000 0.797284 S\n0.500310 0.703026 0.703026 S\n0.703026 0.703026 0.500310 S\n0.703026 0.500310 0.703026 S\n0.000000 0.797284 0.296974 S\n0.202716 0.202716 0.499690 S\n0.797284 0.000000 0.296974 S\n0.000000 0.296974 0.797284 S\n0.797284 0.296974 0.000000 S\n0.202716 0.499690 0.202716 S\n",
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"elements": [
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],
"chemical_system": "K-S-Te",
"density": 2.2506949205631708,
"density_atomic": 0.029058177446700893,
"volume": 1101.2390594246683,
"volume_molar": 20.72442695707924,
"formula_full": "K12 Te4 S16",
"formula_reduced": "K3TeS4",
"formula_anonymous": "AB3C4",
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"updated_at": "2021-11-28T01:37:30.898000Z",
"spacegroup": 217
},
{
"id": "mp-28176",
"created_at": "2022-09-04T14:41:04.871334Z",
"structure_string": "Te8 Pd4 Cl40\n1.0\n7.781479 0.000000 0.000000\n0.000000 14.367955 0.000000\n0.000000 14.315583 16.006074\nTe Pd Cl\n8 4 40\ndirect\n0.431387 0.288190 0.453911 Te\n0.931387 0.711810 0.046089 Te\n0.568613 0.711810 0.546089 Te\n0.068613 0.288190 0.953911 Te\n0.901705 0.846010 0.213346 Te\n0.401705 0.153990 0.286654 Te\n0.098295 0.153990 0.786654 Te\n0.598295 0.846010 0.713346 Te\n0.766591 0.034566 0.980703 Pd\n0.266591 0.965434 0.519297 Pd\n0.233409 0.965434 0.019297 Pd\n0.733409 0.034566 0.480703 Pd\n0.436234 0.674222 0.829358 Cl\n0.936234 0.325778 0.670642 Cl\n0.563766 0.325778 0.170642 Cl\n0.063766 0.674222 0.329358 Cl\n0.865180 0.758379 0.782901 Cl\n0.365180 0.241621 0.717099 Cl\n0.134820 0.241621 0.217099 Cl\n0.634820 0.758379 0.282901 Cl\n0.567573 0.959905 0.754842 Cl\n0.067573 0.040095 0.745158 Cl\n0.432427 0.040095 0.245158 Cl\n0.932427 0.959905 0.254842 Cl\n0.797038 0.009382 0.885140 Cl\n0.297038 0.990618 0.614860 Cl\n0.202962 0.990618 0.114860 Cl\n0.702962 0.009382 0.385140 Cl\n0.731763 0.060890 0.075583 Cl\n0.231763 0.939110 0.424417 Cl\n0.268237 0.939110 0.924417 Cl\n0.768237 0.060890 0.575583 Cl\n0.822782 0.246155 0.876468 Cl\n0.322782 0.753845 0.623532 Cl\n0.177218 0.753845 0.123532 Cl\n0.677218 0.246155 0.376468 Cl\n0.704954 0.822865 0.085780 Cl\n0.204954 0.177135 0.414220 Cl\n0.295046 0.177135 0.914220 Cl\n0.795046 0.822865 0.585780 Cl\n0.866280 0.385769 0.977336 Cl\n0.366280 0.614231 0.522664 Cl\n0.133720 0.614231 0.022664 Cl\n0.633720 0.385769 0.477336 Cl\n0.304566 0.328579 0.003068 Cl\n0.804566 0.671421 0.496932 Cl\n0.695434 0.671421 0.996932 Cl\n0.195434 0.328579 0.503068 Cl\n0.117295 0.469954 0.814871 Cl\n0.617295 0.530046 0.685129 Cl\n0.882705 0.530046 0.185129 Cl\n0.382705 0.469954 0.314871 Cl\n",
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"formula_full": "Te8 Pd4 Cl40",
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]
}