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{
"id": "mp-1027015",
"created_at": "2022-09-04T14:40:08.544339Z",
"structure_string": "Te4 Mo2 W2 Se2 S2\n1.0\n1.700666 -2.945639 0.000000\n1.700666 2.945639 0.000000\n0.000000 0.000000 38.791836\nTe Mo W Se S\n4 2 2 2 2\ndirect\n0.000000 0.000000 0.330206 Te\n0.333333 0.666667 0.421212 Te\n0.333333 0.666667 0.518190 Te\n0.000000 0.000000 0.233239 Te\n0.000000 0.000000 0.093952 Mo\n0.333333 0.666667 0.657536 Mo\n0.000000 0.000000 0.469727 W\n0.333333 0.666667 0.281733 W\n0.000000 0.000000 0.699977 Se\n0.000000 0.000000 0.615100 Se\n0.333333 0.666667 0.055163 S\n0.333333 0.666667 0.132712 S\n",
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{
"id": "mp-756788",
"created_at": "2022-09-04T14:40:08.545493Z",
"structure_string": "Mn6 Fe2 O16\n1.0\n5.798320 0.000017 0.000767\n-2.899146 5.021467 -0.001533\n0.001211 -0.002097 9.040870\nMn Fe O\n6 2 16\ndirect\n0.167737 0.832316 0.211728 Mn\n0.167745 0.335536 0.211603 Mn\n0.664551 0.832314 0.211643 Mn\n0.335449 0.167763 0.711643 Mn\n0.832263 0.664578 0.711728 Mn\n0.832255 0.167790 0.711603 Mn\n0.333300 0.666532 0.494859 Fe\n0.666700 0.333232 0.994859 Fe\n0.162975 0.836878 0.601085 O\n0.040682 0.520398 0.335097 O\n0.333321 0.666670 0.102771 O\n0.000017 0.000218 0.316726 O\n0.999983 0.000201 0.816726 O\n0.163163 0.326220 0.601063 O\n0.479576 0.959217 0.335243 O\n0.479747 0.520327 0.334967 O\n0.326167 0.162964 0.101075 O\n0.673833 0.836797 0.601075 O\n0.520424 0.479642 0.835243 O\n0.520253 0.040581 0.834967 O\n0.666679 0.333348 0.602771 O\n0.837025 0.673903 0.101085 O\n0.959318 0.479717 0.835097 O\n0.836837 0.163057 0.101063 O\n",
"nsites": 24,
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"elements": [
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"volume": 263.23505364608167,
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"formula_full": "Mn6 Fe2 O16",
"formula_reduced": "Mn3FeO8",
"formula_anonymous": "AB3C8",
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"updated_at": "2021-11-28T01:34:50.522000Z",
"spacegroup": 186
},
{
"id": "mp-998713",
"created_at": "2022-09-04T14:40:08.546028Z",
"structure_string": "Tl2 In2 Cl6\n1.0\n7.689756 0.000000 0.000000\n3.779451 6.770176 0.000000\n3.752039 2.142422 6.768042\nTl In Cl\n2 2 6\ndirect\n0.037895 0.052266 0.880358 Tl\n0.540314 0.556799 0.371298 Tl\n0.243156 0.245914 0.256367 In\n0.735662 0.735091 0.775845 In\n0.499993 0.957341 0.017121 Cl\n0.957606 0.488160 0.566603 Cl\n0.505821 0.502872 0.018643 Cl\n0.965622 0.955879 0.576183 Cl\n0.486645 0.953755 0.570458 Cl\n0.957281 0.501926 0.017122 Cl\n",
"nsites": 10,
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"elements": [
"Tl",
"In",
"Cl"
],
"chemical_system": "Cl-In-Tl",
"density": 4.011110588225817,
"density_atomic": 0.02838078713471379,
"volume": 352.35104482949873,
"volume_molar": 21.219075888963115,
"formula_full": "Tl2 In2 Cl6",
"formula_reduced": "TlInCl3",
"formula_anonymous": "ABC3",
"energy": -35.09481564,
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"spacegroup": 1
},
{
"id": "mp-570803",
"created_at": "2022-09-04T14:40:08.547443Z",
"structure_string": "Ba4 Ge2 Te4 Se4\n1.0\n7.287597 0.000000 0.000000\n0.000000 7.563825 0.000000\n0.000000 3.005464 9.005659\nBa Ge Te Se\n4 2 4 4\ndirect\n0.250000 0.762062 0.059739 Ba\n0.250000 0.786275 0.551151 Ba\n0.750000 0.213725 0.448849 Ba\n0.750000 0.237938 0.940261 Ba\n0.250000 0.211338 0.702984 Ge\n0.750000 0.788662 0.297016 Ge\n0.250000 0.401723 0.888657 Te\n0.250000 0.379104 0.417740 Te\n0.750000 0.620896 0.582260 Te\n0.750000 0.598277 0.111343 Te\n0.504803 0.002499 0.759850 Se\n0.004803 0.997501 0.240150 Se\n0.495197 0.997501 0.240150 Se\n0.995197 0.002499 0.759850 Se\n",
"nsites": 14,
"nelements": 4,
"elements": [
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"Ge",
"Te",
"Se"
],
"chemical_system": "Ba-Ge-Se-Te",
"density": 5.08730620035153,
"density_atomic": 0.02820244212603594,
"volume": 496.41091141803906,
"volume_molar": 21.353259881138015,
"formula_full": "Ba4 Ge2 Te4 Se4",
"formula_reduced": "Ba2Ge(TeSe)2",
"formula_anonymous": "AB2C2D2",
"energy": -64.07751533999999,
"energy_per_atom": -4.576965381428571,
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"updated_at": "2021-11-28T01:34:46.589000Z",
"spacegroup": 11
},
{
"id": "mp-1079724",
"created_at": "2022-09-04T14:40:08.551566Z",
"structure_string": "Pt2 N4 Cl4\n1.0\n5.782241 0.000000 0.000000\n-0.094274 6.627528 0.000000\n-0.253347 -2.324102 6.750039\nPt N Cl\n2 4 4\ndirect\n0.979482 0.988597 0.749790 Pt\n0.020518 0.011403 0.250210 Pt\n0.892498 0.716867 0.682244 N\n0.107502 0.283133 0.317756 N\n0.751969 0.174629 0.798201 N\n0.248031 0.825371 0.201799 N\n0.207136 0.305753 0.819662 Cl\n0.792864 0.694247 0.180338 Cl\n0.341266 0.806485 0.702473 Cl\n0.658734 0.193515 0.297527 Cl\n",
"nsites": 10,
"nelements": 3,
"elements": [
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"N",
"Cl"
],
"chemical_system": "Cl-N-Pt",
"density": 3.7746562184064705,
"density_atomic": 0.038658585369605585,
"volume": 258.6747524357751,
"volume_molar": 15.577757702263904,
"formula_full": "Pt2 N4 Cl4",
"formula_reduced": "Pt(NCl)2",
"formula_anonymous": "AB2C2",
"energy": -41.9961873,
"energy_per_atom": -4.19961873,
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"updated_at": "2021-11-28T01:34:47.012000Z",
"spacegroup": 2
},
{
"id": "mp-18672",
"created_at": "2022-09-04T14:40:08.557988Z",
"structure_string": "Cs2 Dy4 Cu6 Se10\n1.0\n2.069798 -7.348395 0.000000\n2.069798 7.348395 0.000000\n0.000000 0.000000 17.431245\nCs Dy Cu Se\n2 4 6 10\ndirect\n0.939230 0.060770 0.250000 Cs\n0.060770 0.939230 0.750000 Cs\n0.192114 0.807886 0.408856 Dy\n0.192114 0.807886 0.091144 Dy\n0.807886 0.192114 0.591144 Dy\n0.807886 0.192114 0.908856 Dy\n0.584338 0.415662 0.530203 Cu\n0.415662 0.584338 0.469797 Cu\n0.341705 0.658295 0.750000 Cu\n0.658295 0.341705 0.250000 Cu\n0.584338 0.415662 0.969797 Cu\n0.415662 0.584338 0.030203 Cu\n0.439319 0.560681 0.887955 Se\n0.832310 0.167690 0.070104 Se\n0.439319 0.560681 0.612045 Se\n0.167690 0.832310 0.570104 Se\n0.832310 0.167690 0.429896 Se\n0.167690 0.832310 0.929896 Se\n0.762115 0.237885 0.750000 Se\n0.237885 0.762115 0.250000 Se\n0.560681 0.439319 0.387955 Se\n0.560681 0.439319 0.112045 Se\n",
"nsites": 22,
"nelements": 4,
"elements": [
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"Se"
],
"chemical_system": "Cs-Cu-Dy-Se",
"density": 6.534728208847734,
"density_atomic": 0.04149003700397464,
"volume": 530.2477796752135,
"volume_molar": 14.514667122189104,
"formula_full": "Cs2 Dy4 Cu6 Se10",
"formula_reduced": "CsDy2Cu3Se5",
"formula_anonymous": "AB2C3D5",
"energy": -108.92349786,
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"spacegroup": 63
},
{
"id": "mp-647999",
"created_at": "2022-09-04T14:40:08.560987Z",
"structure_string": "Nb4 Cd4 O14\n1.0\n0.000000 5.131793 5.131793\n5.131793 0.000000 5.131793\n5.131793 5.131793 0.000000\nNb Cd O\n4 4 14\ndirect\n0.125000 0.625000 0.625000 Nb\n0.625000 0.625000 0.125000 Nb\n0.625000 0.625000 0.625000 Nb\n0.625000 0.125000 0.625000 Nb\n0.625000 0.125000 0.125000 Cd\n0.125000 0.625000 0.125000 Cd\n0.125000 0.125000 0.625000 Cd\n0.125000 0.125000 0.125000 Cd\n0.733050 0.266950 0.266950 O\n0.266950 0.733050 0.266950 O\n0.516950 0.983050 0.983050 O\n0.733050 0.266950 0.733050 O\n0.500000 0.500000 0.500000 O\n0.266950 0.733050 0.733050 O\n0.983050 0.516950 0.516950 O\n0.516950 0.983050 0.516950 O\n0.983050 0.516950 0.983050 O\n0.750000 0.750000 0.750000 O\n0.733050 0.733050 0.266950 O\n0.516950 0.516950 0.983050 O\n0.983050 0.983050 0.516950 O\n0.266950 0.266950 0.733050 O\n",
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"elements": [
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],
"chemical_system": "Cd-Nb-O",
"density": 6.421500315658226,
"density_atomic": 0.08139266996768503,
"volume": 270.29461017478064,
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"formula_full": "Nb4 Cd4 O14",
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"updated_at": "2021-11-28T01:34:48.573000Z",
"spacegroup": 227
},
{
"id": "mp-1035067",
"created_at": "2022-09-04T14:40:08.569558Z",
"structure_string": "Mg14 Cd1 Co1 O16\n1.0\n8.632592 0.000000 0.000000\n0.000000 8.594631 0.000000\n0.000000 0.000000 4.306051\nMg Cd Co O\n14 1 1 16\ndirect\n0.500000 0.000000 0.000000 Mg\n0.500000 0.500000 0.000000 Mg\n0.000000 0.244600 0.500000 Mg\n0.000000 0.755400 0.500000 Mg\n0.500000 0.249029 0.500000 Mg\n0.500000 0.750971 0.500000 Mg\n0.250348 0.000000 0.500000 Mg\n0.255669 0.500000 0.500000 Mg\n0.749652 0.000000 0.500000 Mg\n0.744331 0.500000 0.500000 Mg\n0.252774 0.246064 0.000000 Mg\n0.252774 0.753936 0.000000 Mg\n0.747226 0.246064 0.000000 Mg\n0.747226 0.753936 0.000000 Mg\n0.000000 0.500000 0.000000 Cd\n0.000000 0.000000 0.000000 Co\n0.258142 0.000000 0.000000 O\n0.264874 0.500000 0.000000 O\n0.741858 0.000000 0.000000 O\n0.735126 0.500000 0.000000 O\n0.248464 0.250404 0.500000 O\n0.248464 0.749596 0.500000 O\n0.751536 0.250404 0.500000 O\n0.751536 0.749596 0.500000 O\n0.000000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.500000 0.500000 0.500000 O\n0.000000 0.234417 0.000000 O\n0.000000 0.765583 0.000000 O\n0.500000 0.248456 0.000000 O\n0.500000 0.751544 0.000000 O\n",
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"elements": [
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"volume": 319.4829016462384,
"volume_molar": 6.012409387896511,
"formula_full": "Mg14 Cd1 Co1 O16",
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"formula_anonymous": "ABC14D16",
"energy": -199.17807877,
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"updated_at": "2021-11-28T01:34:49.649000Z",
"spacegroup": 47
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{
"id": "mp-541157",
"created_at": "2022-09-04T14:40:08.571908Z",
"structure_string": "Eu4 Cd4 B20 O40\n1.0\n7.985975 0.000000 0.000000\n0.000000 8.758185 0.000000\n0.000000 8.528903 9.713252\nEu Cd B O\n4 4 20 40\ndirect\n0.176181 0.958561 0.237647 Eu\n0.676181 0.041439 0.262353 Eu\n0.823819 0.041439 0.762353 Eu\n0.323819 0.958561 0.737647 Eu\n0.404035 0.471399 0.127317 Cd\n0.904035 0.528601 0.372683 Cd\n0.595965 0.528601 0.872683 Cd\n0.095965 0.471399 0.627317 Cd\n0.573037 0.667435 0.245575 B\n0.073037 0.332565 0.254425 B\n0.426963 0.332565 0.754425 B\n0.926963 0.667435 0.745575 B\n0.322048 0.077446 0.406687 B\n0.822048 0.922554 0.093313 B\n0.677952 0.922554 0.593313 B\n0.177952 0.077446 0.906687 B\n0.530275 0.280407 0.439905 B\n0.030275 0.719593 0.060095 B\n0.469725 0.719593 0.560095 B\n0.969725 0.280407 0.939905 B\n0.607361 0.852618 0.989634 B\n0.107361 0.147382 0.510366 B\n0.392639 0.147382 0.010366 B\n0.892639 0.852618 0.489634 B\n0.326472 0.531487 0.403084 B\n0.826472 0.468513 0.096916 B\n0.673528 0.468513 0.596916 B\n0.173528 0.531487 0.903084 B\n0.705007 0.814184 0.215295 O\n0.205007 0.185816 0.284705 O\n0.294993 0.185816 0.784705 O\n0.794993 0.814184 0.715295 O\n0.532464 0.709887 0.115936 O\n0.032464 0.290113 0.384064 O\n0.467536 0.290113 0.884064 O\n0.967536 0.709887 0.615936 O\n0.419318 0.693267 0.294620 O\n0.919318 0.306733 0.205380 O\n0.580682 0.306733 0.705380 O\n0.080682 0.693267 0.794620 O\n0.638564 0.458778 0.348307 O\n0.138564 0.541222 0.151693 O\n0.361436 0.541222 0.651693 O\n0.861436 0.458778 0.848307 O\n0.463953 0.220193 0.362252 O\n0.963953 0.779807 0.137748 O\n0.536047 0.779807 0.637748 O\n0.036047 0.220193 0.862252 O\n0.385158 0.897244 0.430594 O\n0.885158 0.102756 0.069406 O\n0.614842 0.102756 0.569406 O\n0.114842 0.897244 0.930594 O\n0.233285 0.023429 0.526381 O\n0.733285 0.976571 0.973619 O\n0.766715 0.976571 0.473619 O\n0.266715 0.023429 0.026381 O\n0.384722 0.334517 0.485341 O\n0.884722 0.665483 0.014659 O\n0.615278 0.665483 0.514659 O\n0.115278 0.334517 0.985341 O\n0.672664 0.414114 0.080070 O\n0.172664 0.585886 0.419930 O\n0.327336 0.585886 0.919930 O\n0.827336 0.414114 0.580070 O\n0.435883 0.126252 0.121387 O\n0.935883 0.873748 0.378613 O\n0.564117 0.873748 0.878613 O\n0.064117 0.126252 0.621387 O\n",
"nsites": 68,
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"elements": [
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"volume": 679.3705505679642,
"volume_molar": 6.016566299586734,
"formula_full": "Eu4 Cd4 B20 O40",
"formula_reduced": "EuCd(BO2)5",
"formula_anonymous": "ABC5D10",
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"spacegroup": 14
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{
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"elements": [
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"chemical_system": "Ga-Pu",
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"formula_full": "Pu2 Ga12",
"formula_reduced": "PuGa6",
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"updated_at": "2021-11-28T01:34:51.725000Z",
"spacegroup": 125
},
{
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"created_at": "2022-09-04T14:40:08.578310Z",
"structure_string": "K8 Ti2 Sn6 P8 O40\n1.0\n10.867717 0.000000 0.000000\n0.000000 6.587956 0.000000\n0.000000 0.013517 13.281551\nK Ti Sn P O\n8 2 6 8 40\ndirect\n0.302211 0.276631 0.121200 K\n0.802211 0.723369 0.878800 K\n0.802858 0.777385 0.374574 K\n0.302858 0.222615 0.625426 K\n0.060886 0.195311 0.390038 K\n0.560886 0.804689 0.609962 K\n0.559976 0.697183 0.105533 K\n0.059976 0.302817 0.894467 K\n0.999058 0.997500 0.130622 Ti\n0.499058 0.002500 0.869378 Ti\n0.499297 0.498452 0.372652 Sn\n0.999297 0.501548 0.627348 Sn\n0.249363 0.752215 0.250314 Sn\n0.749363 0.247785 0.749686 Sn\n0.748973 0.257050 0.245276 Sn\n0.248973 0.742950 0.754724 Sn\n0.249801 0.844899 0.999527 P\n0.749801 0.155101 0.000473 P\n0.749668 0.338702 0.500262 P\n0.249668 0.661298 0.499738 P\n0.501572 0.002108 0.323512 P\n0.001572 0.997892 0.676488 P\n0.001807 0.502104 0.176999 P\n0.501807 0.497896 0.823001 P\n0.224804 0.698907 0.909388 O\n0.724804 0.301093 0.090612 O\n0.726695 0.198112 0.591968 O\n0.226695 0.801888 0.408032 O\n0.272327 0.703334 0.092351 O\n0.772327 0.296666 0.907649 O\n0.770732 0.201302 0.406853 O\n0.270732 0.798698 0.593147 O\n0.478220 0.185135 0.393546 O\n0.978220 0.814865 0.606454 O\n0.981001 0.694895 0.112678 O\n0.481001 0.305105 0.887322 O\n0.390795 0.971446 0.251068 O\n0.890795 0.028554 0.748932 O\n0.891255 0.471257 0.250183 O\n0.391255 0.528743 0.749817 O\n0.636036 0.488502 0.271023 O\n0.136036 0.511498 0.728977 O\n0.125595 0.973914 0.222888 O\n0.625595 0.026086 0.777112 O\n0.525108 0.817972 0.394022 O\n0.025108 0.182028 0.605978 O\n0.022769 0.313736 0.109646 O\n0.522769 0.686264 0.890354 O\n0.373851 0.531195 0.264100 O\n0.873851 0.468805 0.735900 O\n0.881239 0.041519 0.226843 O\n0.381239 0.958481 0.773157 O\n0.138606 0.987885 0.015916 O\n0.638606 0.012115 0.984084 O\n0.638879 0.487172 0.486823 O\n0.138879 0.512828 0.513177 O\n0.367648 0.974236 0.983386 O\n0.867648 0.025764 0.016614 O\n0.866547 0.475223 0.512284 O\n0.366547 0.524777 0.487716 O\n0.615188 0.027861 0.253278 O\n0.115188 0.972139 0.746722 O\n0.114834 0.526112 0.248495 O\n0.614834 0.473888 0.751505 O\n",
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"formula_full": "K8 Ti2 Sn6 P8 O40",
"formula_reduced": "K4TiSn3(PO5)4",
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"updated_at": "2021-11-28T01:34:50.527000Z",
"spacegroup": 4
},
{
"id": "mp-569786",
"created_at": "2022-09-04T14:40:07.904680Z",
"structure_string": "Er8 Pb4 Se16\n1.0\n4.112409 0.000000 0.000000\n0.000000 12.567483 0.000000\n0.000000 0.000000 14.943412\nEr Pb Se\n8 4 16\ndirect\n0.250000 0.439134 0.610393 Er\n0.750000 0.081511 0.596568 Er\n0.250000 0.918489 0.403432 Er\n0.250000 0.939134 0.889607 Er\n0.750000 0.581511 0.903432 Er\n0.250000 0.418489 0.096568 Er\n0.750000 0.560866 0.389607 Er\n0.750000 0.060866 0.110393 Er\n0.750000 0.236176 0.329721 Pb\n0.250000 0.763824 0.670279 Pb\n0.750000 0.736176 0.170279 Pb\n0.250000 0.263824 0.829721 Pb\n0.250000 0.130408 0.469886 Se\n0.250000 0.023535 0.714071 Se\n0.750000 0.589537 0.576879 Se\n0.750000 0.369592 0.969886 Se\n0.750000 0.869592 0.530114 Se\n0.250000 0.207174 0.169762 Se\n0.750000 0.976465 0.285929 Se\n0.250000 0.410463 0.423121 Se\n0.750000 0.089537 0.923121 Se\n0.750000 0.476465 0.214071 Se\n0.250000 0.523535 0.785929 Se\n0.750000 0.292826 0.669762 Se\n0.250000 0.910463 0.076879 Se\n0.250000 0.630408 0.030114 Se\n0.750000 0.792826 0.830238 Se\n0.250000 0.707174 0.330238 Se\n",
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"formula_full": "Er8 Pb4 Se16",
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]
}