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{
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{
"id": "mp-1225477",
"created_at": "2022-09-04T14:39:46.283748Z",
"structure_string": "Er20 Ni2 Sb10\n1.0\n7.895659 0.000000 0.000000\n0.000000 9.165790 0.000000\n0.000000 0.000000 11.796333\nEr Ni Sb\n20 2 10\ndirect\n0.430964 0.182680 0.564605 Er\n0.569036 0.817320 0.064605 Er\n0.066354 0.719816 0.434581 Er\n0.933646 0.280184 0.934581 Er\n0.066354 0.280184 0.434581 Er\n0.933646 0.719816 0.934581 Er\n0.430964 0.817320 0.564605 Er\n0.569036 0.182680 0.064605 Er\n0.574363 0.500000 0.774581 Er\n0.425637 0.500000 0.274581 Er\n0.911604 0.000000 0.206623 Er\n0.088396 0.000000 0.706623 Er\n0.268338 0.500000 0.995060 Er\n0.731662 0.500000 0.495060 Er\n0.204750 0.000000 0.999996 Er\n0.795250 0.000000 0.499996 Er\n0.092730 0.500000 0.714605 Er\n0.907270 0.500000 0.214605 Er\n0.381371 0.000000 0.302323 Er\n0.618629 0.000000 0.802323 Er\n0.163907 0.000000 0.484231 Ni\n0.836093 0.000000 0.984231 Ni\n0.814780 0.740746 0.673011 Sb\n0.185220 0.259254 0.173011 Sb\n0.682234 0.242170 0.326271 Sb\n0.317766 0.757830 0.826271 Sb\n0.682234 0.757830 0.326271 Sb\n0.317766 0.242170 0.826271 Sb\n0.814780 0.259254 0.673011 Sb\n0.185220 0.740746 0.173011 Sb\n0.343119 0.500000 0.525645 Sb\n0.656881 0.500000 0.025645 Sb\n",
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"formula_full": "Er20 Ni2 Sb10",
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"spacegroup": 26
},
{
"id": "mp-1214438",
"created_at": "2022-09-04T14:39:46.291190Z",
"structure_string": "Ba8 Pd2\n1.0\n0.000000 6.702347 6.702347\n6.702347 0.000000 6.702347\n6.702347 6.702347 0.000000\nBa Pd\n8 2\ndirect\n0.378543 0.378543 0.378543 Ba\n0.378543 0.378543 0.864371 Ba\n0.378543 0.864371 0.378543 Ba\n0.871457 0.871457 0.385629 Ba\n0.871457 0.871457 0.871457 Ba\n0.864371 0.378543 0.378543 Ba\n0.871457 0.385629 0.871457 Ba\n0.385629 0.871457 0.871457 Ba\n0.000000 0.000000 0.000000 Pd\n0.250000 0.250000 0.250000 Pd\n",
"nsites": 10,
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"elements": [
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"Pd"
],
"chemical_system": "Ba-Pd",
"density": 3.616530231828946,
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"volume": 602.1583624438981,
"volume_molar": 36.26282418448252,
"formula_full": "Ba8 Pd2",
"formula_reduced": "Ba4Pd",
"formula_anonymous": "AB4",
"energy": -26.35119741,
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"band_gap": 0.0605,
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"updated_at": "2021-11-28T01:34:33.295000Z",
"spacegroup": 227
},
{
"id": "mp-1227100",
"created_at": "2022-09-04T14:39:46.291574Z",
"structure_string": "Ca2 Nd2 Ga2 O8\n1.0\n2.707788 -6.033446 0.000000\n2.707788 6.033446 0.000000\n0.000000 0.000000 5.535659\nCa Nd Ga O\n2 2 2 8\ndirect\n0.604313 0.395687 0.515262 Ca\n0.395687 0.604313 0.015262 Ca\n0.889419 0.110581 0.482444 Nd\n0.110581 0.889419 0.982444 Nd\n0.745937 0.254063 0.997976 Ga\n0.254063 0.745937 0.497976 Ga\n0.580453 0.419547 0.947463 O\n0.922979 0.077021 0.053964 O\n0.419547 0.580453 0.447463 O\n0.077021 0.922979 0.553964 O\n0.982318 0.514972 0.251445 O\n0.017682 0.485028 0.751445 O\n0.514972 0.982318 0.751445 O\n0.485028 0.017682 0.251445 O\n",
"nsites": 14,
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"elements": [
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"Nd",
"Ga",
"O"
],
"chemical_system": "Ca-Ga-Nd-O",
"density": 5.839588474531962,
"density_atomic": 0.07740136526714085,
"volume": 180.8753624910982,
"volume_molar": 7.780406378124411,
"formula_full": "Ca2 Nd2 Ga2 O8",
"formula_reduced": "CaNdGaO4",
"formula_anonymous": "ABCD4",
"energy": -102.39701013,
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"spacegroup": 36
},
{
"id": "mp-559296",
"created_at": "2022-09-04T14:39:46.296586Z",
"structure_string": "As2 S8 N8 F10\n1.0\n11.401644 0.000000 0.000000\n0.000000 5.785938 0.000000\n0.000000 2.622099 7.486909\nAs S N F\n2 8 8 10\ndirect\n0.750000 0.152533 0.851667 As\n0.250000 0.847467 0.148333 As\n0.880390 0.827196 0.394979 S\n0.872869 0.339631 0.146643 S\n0.372869 0.660369 0.853357 S\n0.119610 0.172804 0.605021 S\n0.127131 0.660369 0.853357 S\n0.380390 0.172804 0.605021 S\n0.627131 0.339631 0.146643 S\n0.619610 0.827196 0.394979 S\n0.081888 0.902382 0.703791 N\n0.250000 0.254742 0.625765 N\n0.750000 0.286758 0.051305 N\n0.250000 0.713242 0.948695 N\n0.750000 0.745258 0.374235 N\n0.418112 0.902382 0.703791 N\n0.918112 0.097618 0.296209 N\n0.581888 0.097618 0.296209 N\n0.250000 0.957283 0.331114 F\n0.750000 0.042717 0.668886 F\n0.361878 0.631526 0.251915 F\n0.138122 0.631526 0.251915 F\n0.139654 0.063078 0.037810 F\n0.860346 0.936922 0.962190 F\n0.360346 0.063078 0.037810 F\n0.861878 0.368474 0.748085 F\n0.638122 0.368474 0.748085 F\n0.639654 0.936922 0.962190 F\n",
"nsites": 28,
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"elements": [
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"S",
"N",
"F"
],
"chemical_system": "As-F-N-S",
"density": 2.3816851745758125,
"density_atomic": 0.056691013940424674,
"volume": 493.90543674919235,
"volume_molar": 10.622743079403262,
"formula_full": "As2 S8 N8 F10",
"formula_reduced": "AsS4N4F5",
"formula_anonymous": "AB4C4D5",
"energy": -153.3303711,
"energy_per_atom": -5.476084682142857,
"energy_above_hull": null,
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"energy_uncorrected": -145.8223711,
"band_gap": 1.7123,
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"updated_at": "2021-11-28T01:34:41.714000Z",
"spacegroup": 11
},
{
"id": "mp-1210551",
"created_at": "2022-09-04T14:39:46.299478Z",
"structure_string": "Pu2 H32 C6 N8 O22\n1.0\n5.601174 4.658414 -0.492343\n5.601174 -4.658414 -0.492343\n-0.328262 0.000000 -13.016586\nPu H C N O\n2 32 6 8 22\ndirect\n0.192885 0.807115 0.750000 Pu\n0.807115 0.192885 0.250000 Pu\n0.648766 0.132803 0.840293 H\n0.351234 0.867197 0.159707 H\n0.867197 0.351234 0.659707 H\n0.132803 0.648766 0.340293 H\n0.560617 0.279617 0.604781 H\n0.439383 0.720383 0.395219 H\n0.720383 0.439383 0.895219 H\n0.279617 0.560617 0.104781 H\n0.340172 0.916257 0.461526 H\n0.659828 0.083743 0.538474 H\n0.083743 0.659828 0.038474 H\n0.916257 0.340172 0.961526 H\n0.374186 0.703815 0.521682 H\n0.625814 0.296185 0.478318 H\n0.296185 0.625814 0.978318 H\n0.703815 0.374186 0.021682 H\n0.738929 0.936798 0.914636 H\n0.261071 0.063202 0.085364 H\n0.063202 0.261071 0.585364 H\n0.936798 0.738929 0.414636 H\n0.725427 0.935108 0.784827 H\n0.274573 0.064892 0.215173 H\n0.064892 0.274573 0.715173 H\n0.935108 0.725427 0.284827 H\n0.526190 0.958051 0.863793 H\n0.473810 0.041949 0.136207 H\n0.041949 0.473810 0.636207 H\n0.958051 0.526190 0.363793 H\n0.439674 0.200430 0.513659 H\n0.560326 0.799570 0.486341 H\n0.799570 0.560326 0.986341 H\n0.200430 0.439674 0.013659 H\n0.499932 0.500068 0.750000 C\n0.500068 0.499932 0.250000 C\n0.159440 0.080247 0.907180 C\n0.840560 0.919753 0.092820 C\n0.919753 0.840560 0.592820 C\n0.080247 0.159440 0.407180 C\n0.570859 0.215730 0.534745 N\n0.429141 0.784270 0.465255 N\n0.784270 0.429141 0.965255 N\n0.215730 0.570859 0.034745 N\n0.658949 0.990004 0.851560 N\n0.341050 0.009996 0.148440 N\n0.009996 0.341050 0.648440 N\n0.990004 0.658949 0.351560 N\n0.199558 0.139471 0.477643 O\n0.800442 0.860529 0.522357 O\n0.860529 0.800442 0.022357 O\n0.139471 0.199558 0.977643 O\n0.637106 0.362894 0.750000 O\n0.362894 0.637106 0.250000 O\n0.290108 0.930583 0.909081 O\n0.709892 0.069417 0.090919 O\n0.069417 0.709892 0.590919 O\n0.930583 0.290108 0.409081 O\n0.098407 0.048974 0.330084 O\n0.901593 0.951026 0.669916 O\n0.951026 0.901593 0.169916 O\n0.048974 0.098407 0.830084 O\n0.461141 0.610593 0.827455 O\n0.538859 0.389407 0.172545 O\n0.389407 0.538859 0.672545 O\n0.610593 0.461141 0.327455 O\n0.335516 0.947951 0.677324 O\n0.664484 0.052049 0.322676 O\n0.052049 0.664484 0.822676 O\n0.947951 0.335516 0.177324 O\n",
"nsites": 70,
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"elements": [
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"C",
"N",
"O"
],
"chemical_system": "C-H-N-O-Pu",
"density": 2.5766452034248446,
"density_atomic": 0.10282344701589327,
"volume": 680.7785775668482,
"volume_molar": 5.856777743571626,
"formula_full": "Pu2 H32 C6 N8 O22",
"formula_reduced": "PuH16C3N4O11",
"formula_anonymous": "AB3C4D11E16",
"energy": -459.03015492,
"energy_per_atom": -6.557573641714285,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:34:45.206000Z",
"spacegroup": 15
},
{
"id": "mp-1025203",
"created_at": "2022-09-04T14:39:46.305882Z",
"structure_string": "Ti2 V1 Se4\n1.0\n0.000000 3.536649 0.000000\n0.019845 0.000000 6.419975\n6.033211 -1.768325 -3.103892\nTi V Se\n2 1 4\ndirect\n0.254031 0.293645 0.508061 Ti\n0.745969 0.706355 0.491939 Ti\n0.000000 0.000000 0.000000 V\n0.110493 0.444503 0.220987 Se\n0.889507 0.555497 0.779013 Se\n0.367334 0.030795 0.734669 Se\n0.632666 0.969205 0.265331 Se\n",
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"volume": 137.20309735626194,
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"formula_full": "Ti2 V1 Se4",
"formula_reduced": "Ti2VSe4",
"formula_anonymous": "AB2C4",
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{
"id": "mp-1032580",
"created_at": "2022-09-04T14:39:46.349838Z",
"structure_string": "Mg6 Fe1 Co1 O8\n1.0\n8.543215 0.000000 0.000000\n0.000000 4.273872 0.000000\n0.000000 0.000000 4.273872\nMg Fe Co O\n6 1 1 8\ndirect\n0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.500000 Mg\n0.256870 0.000000 0.500000 Mg\n0.743130 0.000000 0.500000 Mg\n0.256870 0.500000 0.000000 Mg\n0.743130 0.500000 0.000000 Mg\n0.000000 0.000000 0.000000 Fe\n0.500000 0.000000 0.000000 Co\n0.239826 0.000000 0.000000 O\n0.760174 0.000000 0.000000 O\n0.248897 0.500000 0.500000 O\n0.751103 0.500000 0.500000 O\n0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.000000 O\n0.500000 0.500000 0.000000 O\n",
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"volume": 156.05021032187906,
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"formula_full": "Mg6 Fe1 Co1 O8",
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"formula_anonymous": "ABC6D8",
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{
"id": "mp-14635",
"created_at": "2022-09-04T14:39:46.370142Z",
"structure_string": "Rb4 V2 Ag2 Se8\n1.0\n0.000000 7.075793 12.268814\n3.025750 0.000000 12.268814\n3.025750 7.075793 0.000000\nRb V Ag Se\n4 2 2 8\ndirect\n0.680914 0.680914 0.319086 Rb\n0.319086 0.319086 0.680914 Rb\n0.930914 0.930914 0.569086 Rb\n0.569086 0.569086 0.930914 Rb\n0.750000 0.750000 0.750000 V\n0.500000 0.500000 0.500000 V\n0.250000 0.250000 0.250000 Ag\n0.000000 0.000000 0.000000 Ag\n0.553363 0.334382 0.250368 Se\n0.861887 0.250368 0.334382 Se\n0.999632 0.388113 0.696637 Se\n0.915618 0.696637 0.388113 Se\n0.250368 0.861887 0.553363 Se\n0.334382 0.553363 0.861887 Se\n0.388113 0.999632 0.915618 Se\n0.696637 0.915618 0.999632 Se\n",
"nsites": 16,
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"formula_full": "Rb4 V2 Ag2 Se8",
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"formula_anonymous": "ABC2D4",
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{
"id": "mp-1220591",
"created_at": "2022-09-04T14:39:46.418652Z",
"structure_string": "Pr4 C2 Br5\n1.0\n0.000000 3.945719 0.000000\n0.077197 0.000000 8.315391\n9.246257 1.972860 -2.651495\nPr C Br\n4 2 5\ndirect\n0.002846 0.202340 0.994307 Pr\n0.004191 0.794219 0.991618 Pr\n0.666639 0.885635 0.666722 Pr\n0.340084 0.109202 0.319832 Pr\n0.465851 0.023995 0.068298 C\n0.541229 0.972017 0.917542 C\n0.167201 0.614740 0.665598 Br\n0.840101 0.379273 0.319797 Br\n0.501424 0.499805 0.997152 Br\n0.168829 0.165103 0.662341 Br\n0.839204 0.828970 0.321592 Br\n",
"nsites": 11,
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"elements": [
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"density": 5.3890534336304805,
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"volume": 304.17914604890797,
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"formula_full": "Pr4 C2 Br5",
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{
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{
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}