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{
"id": "mp-1236109",
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"structure_string": "Sr4 Li1 Mn2 Cu3 S4 O4\n1.0\n-3.999016 4.251523 0.065076\n-4.269779 -4.530507 -0.166377\n-1.890010 2.373053 8.524252\nSr Li Mn Cu S O\n4 1 2 3 4 4\ndirect\n0.374440 0.962305 0.225830 Sr\n0.914515 0.443896 0.185564 Sr\n0.069309 0.608070 0.777605 Sr\n0.626477 0.021316 0.807896 Sr\n0.124825 0.205975 0.857009 Li\n0.501837 0.494272 0.996352 Mn\n0.982758 0.942559 0.067697 Mn\n0.476385 0.281155 0.518551 Cu\n0.545904 0.719933 0.479239 Cu\n0.982556 0.276891 0.498153 Cu\n0.183534 0.016639 0.615585 S\n0.655902 0.516223 0.653803 S\n0.342493 0.479767 0.338043 S\n0.802961 0.005965 0.357868 S\n0.260885 0.182802 0.015230 O\n0.720945 0.801941 0.992534 O\n0.815756 0.317397 0.947086 O\n0.212266 0.691643 0.015955 O\n",
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{
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{
"id": "mp-1192007",
"created_at": "2022-09-04T14:40:09.776588Z",
"structure_string": "Rb4 As4 Se12 O2\n1.0\n2.848701 11.342800 0.000000\n-2.848701 11.342800 0.000000\n0.000000 6.334494 10.471246\nRb As Se O\n4 4 12 2\ndirect\n0.562713 0.594991 0.551285 Rb\n0.405009 0.437287 0.948715 Rb\n0.437287 0.405009 0.448715 Rb\n0.594991 0.562713 0.051285 Rb\n0.140121 0.220554 0.214693 As\n0.779446 0.859879 0.285307 As\n0.859879 0.779446 0.785307 As\n0.220554 0.140121 0.714693 As\n0.717389 0.652236 0.186566 Se\n0.347764 0.282611 0.313434 Se\n0.282611 0.347764 0.813434 Se\n0.652236 0.717389 0.686566 Se\n0.174799 0.210312 0.404762 Se\n0.789688 0.825201 0.095238 Se\n0.825201 0.789688 0.595238 Se\n0.210312 0.174799 0.904762 Se\n0.034063 0.076041 0.322572 Se\n0.923959 0.965937 0.177428 Se\n0.965937 0.923959 0.677428 Se\n0.076041 0.034063 0.822572 Se\n0.876852 0.123148 0.750000 O\n0.123148 0.876852 0.250000 O\n",
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{
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"structure_string": "Ba3 Sr1 Tl2 Cu2 Hg1 O10\n1.0\n-1.950322 1.950322 21.489518\n1.950322 -1.950322 21.489518\n1.950322 1.950322 -21.489518\nBa Sr Tl Cu Hg O\n3 1 2 2 1 10\ndirect\n0.658433 0.658433 0.000000 Ba\n0.430322 0.430322 0.000000 Ba\n0.568619 0.568619 0.000000 Ba\n0.344466 0.344466 0.000000 Sr\n0.777681 0.777681 0.000000 Tl\n0.224179 0.224179 0.000000 Tl\n0.883852 0.883852 0.000000 Cu\n0.114050 0.114050 0.000000 Cu\n0.999809 0.999809 0.000000 Hg\n0.272680 0.272680 0.000000 O\n0.728754 0.728754 0.000000 O\n0.952924 0.952924 0.000000 O\n0.046576 0.046576 0.000000 O\n0.384887 0.884887 0.500000 O\n0.884887 0.384887 0.500000 O\n0.612903 0.112903 0.500000 O\n0.112903 0.612903 0.500000 O\n0.825347 0.825347 0.000000 O\n0.176729 0.176729 0.000000 O\n",
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{
"id": "mp-1208145",
"created_at": "2022-09-04T14:40:09.802942Z",
"structure_string": "Tm6 Al60 Re12\n1.0\n4.652568 -5.163143 0.000000\n4.652568 5.163143 0.000000\n0.000000 0.000000 26.937382\nTm Al Re\n6 60 12\ndirect\n0.876006 0.123994 0.584747 Tm\n0.123994 0.876006 0.415253 Tm\n0.123994 0.876006 0.084747 Tm\n0.876006 0.123994 0.915253 Tm\n0.617009 0.382991 0.750000 Tm\n0.382991 0.617009 0.250000 Tm\n0.597642 0.402358 0.633948 Al\n0.402358 0.597642 0.366052 Al\n0.402358 0.597642 0.133948 Al\n0.597642 0.402358 0.866052 Al\n0.181985 0.403847 0.750000 Al\n0.818015 0.596153 0.250000 Al\n0.596153 0.818015 0.750000 Al\n0.403847 0.181985 0.250000 Al\n0.875492 0.124508 0.145883 Al\n0.124508 0.875492 0.854117 Al\n0.124508 0.875492 0.645883 Al\n0.875492 0.124508 0.354117 Al\n0.370093 0.629907 0.677509 Al\n0.629907 0.370093 0.322491 Al\n0.629907 0.370093 0.177509 Al\n0.370093 0.629907 0.822491 Al\n0.227175 0.471025 0.580678 Al\n0.772825 0.528975 0.419322 Al\n0.772825 0.528975 0.080678 Al\n0.528975 0.772825 0.919322 Al\n0.227175 0.471025 0.919322 Al\n0.471025 0.227175 0.080678 Al\n0.471025 0.227175 0.419322 Al\n0.528975 0.772825 0.580678 Al\n0.961595 0.739299 0.750000 Al\n0.038405 0.260701 0.250000 Al\n0.260701 0.038405 0.750000 Al\n0.739299 0.961595 0.250000 Al\n0.622844 0.377156 0.522049 Al\n0.377156 0.622844 0.477951 Al\n0.377156 0.622844 0.022049 Al\n0.622844 0.377156 0.977951 Al\n0.968257 0.474116 0.671475 Al\n0.031743 0.525884 0.328525 Al\n0.031743 0.525884 0.171475 Al\n0.525884 0.031743 0.828525 Al\n0.968257 0.474116 0.828525 Al\n0.474116 0.968257 0.171475 Al\n0.474116 0.968257 0.328525 Al\n0.525884 0.031743 0.671475 Al\n0.906240 0.093760 0.699643 Al\n0.093760 0.906240 0.300357 Al\n0.093760 0.906240 0.199643 Al\n0.906240 0.093760 0.800357 Al\n0.875979 0.619782 0.583025 Al\n0.124021 0.380218 0.416976 Al\n0.124021 0.380218 0.083025 Al\n0.380218 0.124021 0.916976 Al\n0.875979 0.619782 0.916976 Al\n0.619782 0.875979 0.083025 Al\n0.619782 0.875979 0.416976 Al\n0.380218 0.124021 0.583024 Al\n0.205847 0.205847 0.500000 Al\n0.794153 0.794153 0.500000 Al\n0.794153 0.794153 0.000000 Al\n0.205847 0.205847 0.000000 Al\n0.835429 0.164571 0.034016 Al\n0.164571 0.835429 0.965984 Al\n0.164571 0.835429 0.534016 Al\n0.835429 0.164571 0.465984 Al\n0.248631 0.255107 0.663109 Re\n0.751369 0.744893 0.336891 Re\n0.751369 0.744893 0.163109 Re\n0.744893 0.751369 0.836891 Re\n0.248631 0.255107 0.836891 Re\n0.255107 0.248631 0.163109 Re\n0.255107 0.248631 0.336891 Re\n0.744893 0.751369 0.663109 Re\n0.000000 0.500000 0.500000 Re\n0.000000 0.500000 0.000000 Re\n0.500000 0.000000 0.000000 Re\n0.500000 0.000000 0.500000 Re\n",
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"formula_full": "Tm6 Al60 Re12",
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{
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"id": "mp-23099",
"created_at": "2022-09-04T14:40:09.750830Z",
"structure_string": "Cs2 Pd1 I2 Br4\n1.0\n4.232374 6.251351 0.000000\n-4.232374 6.251351 0.000000\n0.000000 6.080861 6.533530\nCs Pd I Br\n2 1 2 4\ndirect\n0.245769 0.245769 0.275887 Cs\n0.754231 0.754231 0.724113 Cs\n0.000000 0.000000 0.000000 Pd\n0.656913 0.656913 0.349161 I\n0.343087 0.343087 0.650839 I\n0.808490 0.222920 0.181464 Br\n0.191510 0.777080 0.818536 Br\n0.222920 0.808490 0.181464 Br\n0.777080 0.191510 0.818536 Br\n",
"nsites": 9,
"nelements": 4,
"elements": [
"Cs",
"Pd",
"I",
"Br"
],
"chemical_system": "Br-Cs-I-Pd",
"density": 4.541992374974573,
"density_atomic": 0.026031950039281746,
"volume": 345.7289978821856,
"volume_molar": 23.13365211178071,
"formula_full": "Cs2 Pd1 I2 Br4",
"formula_reduced": "Cs2Pd(IBr2)2",
"formula_anonymous": "AB2C2D4",
"energy": -28.02382159,
"energy_per_atom": -3.1137579544444445,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -25.12982159,
"band_gap": 0.7401,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001951,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:55.734000Z",
"spacegroup": 12
},
{
"id": "mp-1183607",
"created_at": "2022-09-04T14:40:09.757707Z",
"structure_string": "Ca2 Pb1 Au1\n1.0\n0.000000 3.784255 3.784255\n3.784255 0.000000 3.784255\n3.784255 3.784255 0.000000\nCa Pb Au\n2 1 1\ndirect\n0.750000 0.750000 0.750000 Ca\n0.250000 0.250000 0.250000 Ca\n0.000000 0.000000 0.000000 Pb\n0.500000 0.500000 0.500000 Au\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Ca",
"Pb",
"Au"
],
"chemical_system": "Au-Ca-Pb",
"density": 7.420149044483487,
"density_atomic": 0.03690530640664925,
"volume": 108.38549762804077,
"volume_molar": 16.31781807646769,
"formula_full": "Ca2 Pb1 Au1",
"formula_reduced": "Ca2PbAu",
"formula_anonymous": "ABC2",
"energy": -13.57802365,
"energy_per_atom": -3.3945059125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -13.57802365,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001729,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:47.426000Z",
"spacegroup": 225
}
]
}