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{
"id": "mp-21441",
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"structure_string": "Ce4 Si4 Ir4\n1.0\n6.334098 0.000000 0.000000\n0.000000 6.334098 0.000000\n0.000000 0.000000 6.334098\nCe Si Ir\n4 4 4\ndirect\n0.376587 0.123413 0.876587 Ce\n0.623413 0.623413 0.623413 Ce\n0.123413 0.876587 0.376587 Ce\n0.876587 0.376587 0.123413 Ce\n0.083681 0.416319 0.583681 Si\n0.583681 0.083681 0.416319 Si\n0.416319 0.583681 0.083681 Si\n0.916319 0.916319 0.916319 Si\n0.312081 0.312081 0.312081 Ir\n0.812081 0.187919 0.687919 Ir\n0.187919 0.687919 0.812081 Ir\n0.687919 0.812081 0.187919 Ir\n",
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{
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"updated_at": "2021-11-28T01:36:51.348000Z",
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},
{
"id": "mp-557441",
"created_at": "2022-09-04T14:45:03.780460Z",
"structure_string": "K1 Au1 I4 O12\n1.0\n5.905114 0.000000 0.000000\n-2.829080 6.851574 0.000000\n-0.543759 -2.528028 7.829566\nK Au I O\n1 1 4 12\ndirect\n0.190925 0.099341 0.885442 K\n0.415277 0.097414 0.373564 Au\n0.501293 0.789335 0.584505 I\n0.882832 0.402787 0.235411 I\n0.806620 0.444348 0.744382 I\n0.503993 0.743100 0.065490 I\n0.353913 0.781135 0.771562 O\n0.480293 0.298575 0.607555 O\n0.266265 0.863485 0.472425 O\n0.818361 0.694951 0.751183 O\n0.759517 0.041331 0.661005 O\n0.865404 0.153495 0.118982 O\n0.222874 0.504080 0.003441 O\n0.641298 0.755188 0.273897 O\n0.682450 0.429045 0.939960 O\n0.313779 0.901728 0.134613 O\n0.545756 0.331159 0.271452 O\n0.027150 0.430244 0.448761 O\n",
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"elements": [
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"volume": 316.77895970479545,
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"formula_full": "K1 Au1 I4 O12",
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"spacegroup": 1
},
{
"id": "mp-1201825",
"created_at": "2022-09-04T14:45:04.953981Z",
"structure_string": "Pr6 Sn26 Ir8\n1.0\n9.839955 0.000000 0.000000\n0.000000 9.839955 0.000000\n0.000000 0.000000 9.839955\nPr Sn Ir\n6 26 8\ndirect\n0.500000 0.000000 0.750000 Pr\n0.000000 0.250000 0.500000 Pr\n0.750000 0.500000 0.000000 Pr\n0.500000 0.000000 0.250000 Pr\n0.000000 0.750000 0.500000 Pr\n0.250000 0.500000 0.000000 Pr\n0.500000 0.500000 0.500000 Sn\n0.000000 0.000000 0.000000 Sn\n0.652540 0.194637 0.500000 Sn\n0.805363 0.500000 0.652540 Sn\n0.500000 0.347460 0.805363 Sn\n0.347460 0.805363 0.500000 Sn\n0.194637 0.500000 0.347460 Sn\n0.500000 0.652540 0.194637 Sn\n0.652540 0.805363 0.500000 Sn\n0.805363 0.500000 0.347460 Sn\n0.347460 0.194637 0.500000 Sn\n0.194637 0.500000 0.652540 Sn\n0.500000 0.652540 0.805363 Sn\n0.500000 0.347460 0.194637 Sn\n0.152540 0.000000 0.694637 Sn\n0.305363 0.152540 0.000000 Sn\n0.000000 0.305363 0.847460 Sn\n0.847460 0.000000 0.305363 Sn\n0.694637 0.847460 0.000000 Sn\n0.000000 0.694637 0.152540 Sn\n0.152540 0.000000 0.305363 Sn\n0.305363 0.847460 0.000000 Sn\n0.847460 0.000000 0.694637 Sn\n0.694637 0.152540 0.000000 Sn\n0.000000 0.305363 0.152540 Sn\n0.000000 0.694637 0.847460 Sn\n0.750000 0.250000 0.750000 Ir\n0.250000 0.750000 0.250000 Ir\n0.750000 0.750000 0.250000 Ir\n0.250000 0.250000 0.750000 Ir\n0.250000 0.750000 0.750000 Ir\n0.750000 0.250000 0.250000 Ir\n0.250000 0.250000 0.250000 Ir\n0.750000 0.750000 0.750000 Ir\n",
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"density": 9.53297939445562,
"density_atomic": 0.0419836946147649,
"volume": 952.7508326037778,
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"formula_full": "Pr6 Sn26 Ir8",
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"formula_anonymous": "A3B4C13",
"energy": -224.0141852,
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"updated_at": "2021-11-28T01:36:53.509000Z",
"spacegroup": 223
},
{
"id": "mp-727356",
"created_at": "2022-09-04T14:45:05.071562Z",
"structure_string": "Dy2 Br6 O12\n1.0\n6.276531 0.000000 0.000000\n0.000000 5.948999 0.000000\n0.000000 3.508322 10.622506\nDy Br O\n2 6 12\ndirect\n0.685896 0.500000 0.750000 Dy\n0.314104 0.500000 0.250000 Dy\n0.081633 0.000000 0.750000 Br\n0.918367 0.000000 0.250000 Br\n0.210908 0.689199 0.548915 Br\n0.789092 0.310801 0.451085 Br\n0.210908 0.310801 0.951085 Br\n0.789092 0.689199 0.048915 Br\n0.920500 0.815933 0.693199 O\n0.079500 0.184067 0.306801 O\n0.920500 0.184067 0.806801 O\n0.079500 0.815933 0.193199 O\n0.712815 0.442001 0.562527 O\n0.287185 0.557999 0.437473 O\n0.712815 0.557999 0.937473 O\n0.287185 0.442001 0.062527 O\n0.427214 0.740812 0.638220 O\n0.572786 0.259188 0.361780 O\n0.427214 0.259188 0.861780 O\n0.572786 0.740812 0.138220 O\n",
"nsites": 20,
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"elements": [
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"O"
],
"chemical_system": "Br-Dy-O",
"density": 4.1715704233326605,
"density_atomic": 0.05042424874458886,
"volume": 396.63456566908684,
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"formula_full": "Dy2 Br6 O12",
"formula_reduced": "Dy(BrO2)3",
"formula_anonymous": "AB3C6",
"energy": -99.43540485,
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"updated_at": "2021-11-28T01:36:48.722000Z",
"spacegroup": 13
},
{
"id": "mp-8770",
"created_at": "2022-09-04T14:45:05.029166Z",
"structure_string": "Cs4 Co2 Se4\n1.0\n-3.322812 3.779483 7.227365\n3.322812 -3.779483 7.227365\n3.322812 3.779483 -7.227365\nCs Co Se\n4 2 4\ndirect\n0.818978 0.645843 0.173136 Cs\n0.181022 0.354157 0.826864 Cs\n0.527293 0.854157 0.673136 Cs\n0.472707 0.145843 0.326864 Cs\n0.000000 0.750000 0.750000 Co\n0.000000 0.250000 0.250000 Co\n0.255236 0.591292 0.663944 Se\n0.072652 0.908708 0.163944 Se\n0.927348 0.091292 0.836056 Se\n0.744764 0.408708 0.336056 Se\n",
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"volume": 363.0597848915346,
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"formula_full": "Cs4 Co2 Se4",
"formula_reduced": "Cs2CoSe2",
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"energy": -40.88946674,
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{
"id": "mp-2657",
"created_at": "2022-09-04T14:44:57.893671Z",
"structure_string": "Ti2 O4\n1.0\n4.653272 0.000000 0.000000\n0.000000 4.653272 0.000000\n0.000000 0.000000 2.969203\nTi O\n2 4\ndirect\n0.500000 0.500000 0.500000 Ti\n0.000000 0.000000 0.000000 Ti\n0.804580 0.195420 0.500000 O\n0.195420 0.804580 0.500000 O\n0.304580 0.304580 0.000000 O\n0.695420 0.695420 0.000000 O\n",
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{
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"structure_string": "Mg23 Al30\n1.0\n8.110363 -6.396606 0.000000\n8.110363 6.396606 0.000000\n3.065390 0.000000 9.863972\nMg Al\n23 30\ndirect\n0.430447 0.808671 0.381706 Mg\n0.808671 0.381706 0.430447 Mg\n0.381706 0.430447 0.808671 Mg\n0.569553 0.191329 0.618294 Mg\n0.191329 0.618294 0.569553 Mg\n0.618294 0.569553 0.191329 Mg\n0.651671 0.943034 0.451234 Mg\n0.943034 0.451234 0.651671 Mg\n0.451234 0.651671 0.943034 Mg\n0.348329 0.056966 0.548766 Mg\n0.056966 0.548766 0.348329 Mg\n0.548766 0.348329 0.056966 Mg\n0.905267 0.081177 0.387528 Mg\n0.081177 0.387528 0.905267 Mg\n0.387528 0.905267 0.081177 Mg\n0.094733 0.918823 0.612472 Mg\n0.918823 0.612472 0.094733 Mg\n0.612472 0.094733 0.918823 Mg\n0.077178 0.077178 0.077178 Mg\n0.922822 0.922822 0.922822 Mg\n0.338116 0.338116 0.338116 Mg\n0.661884 0.661884 0.661884 Mg\n0.500000 0.500000 0.500000 Mg\n0.084846 0.240127 0.491206 Al\n0.743502 0.669012 0.374001 Al\n0.374001 0.743502 0.669012 Al\n0.669012 0.374001 0.743502 Al\n0.256498 0.330988 0.625999 Al\n0.625999 0.256498 0.330988 Al\n0.330988 0.625999 0.256498 Al\n0.240127 0.491206 0.084846 Al\n0.491206 0.084846 0.240127 Al\n0.915154 0.759873 0.508794 Al\n0.759873 0.508794 0.915154 Al\n0.508794 0.915154 0.759873 Al\n0.218304 0.069646 0.317762 Al\n0.069646 0.317762 0.218304 Al\n0.317762 0.218304 0.069646 Al\n0.781696 0.930354 0.682238 Al\n0.930354 0.682238 0.781696 Al\n0.682238 0.781696 0.930354 Al\n0.140079 0.838751 0.334648 Al\n0.838751 0.334649 0.140079 Al\n0.334649 0.140079 0.838751 Al\n0.859921 0.161249 0.665352 Al\n0.161249 0.665352 0.859921 Al\n0.665351 0.859921 0.161249 Al\n0.149139 0.764985 0.091140 Al\n0.764985 0.091140 0.149139 Al\n0.091140 0.149139 0.764985 Al\n0.850861 0.235015 0.908860 Al\n0.235015 0.908860 0.850861 Al\n0.908860 0.850861 0.235015 Al\n",
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{
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"structure_string": "Tb2 Ag2 Pb2\n1.0\n2.418385 -4.188765 0.000000\n2.418385 4.188765 0.000000\n0.000000 0.000000 7.540555\nTb Ag Pb\n2 2 2\ndirect\n0.000000 0.000000 0.003397 Tb\n0.000000 0.000000 0.503397 Tb\n0.666667 0.333333 0.318288 Ag\n0.333333 0.666667 0.818288 Ag\n0.333333 0.666667 0.223515 Pb\n0.666667 0.333333 0.723515 Pb\n",
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{
"id": "mp-24565",
"created_at": "2022-09-04T14:45:04.495376Z",
"structure_string": "Ba4 H4 Cl4 O4\n1.0\n4.463092 0.000000 0.000000\n0.000000 7.481014 0.000000\n0.000000 0.000000 9.381503\nBa H Cl O\n4 4 4 4\ndirect\n0.250000 0.190944 0.887786 Ba\n0.750000 0.809056 0.112214 Ba\n0.250000 0.690944 0.612214 Ba\n0.750000 0.309056 0.387786 Ba\n0.750000 0.280961 0.068681 H\n0.250000 0.719039 0.931319 H\n0.250000 0.219039 0.568681 H\n0.750000 0.780961 0.431319 H\n0.750000 0.020008 0.664203 Cl\n0.250000 0.979992 0.335797 Cl\n0.250000 0.479992 0.164203 Cl\n0.750000 0.520008 0.835797 Cl\n0.750000 0.152168 0.052427 O\n0.250000 0.347832 0.552427 O\n0.750000 0.652168 0.447573 O\n0.250000 0.847832 0.947573 O\n",
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{
"id": "mp-30945",
"created_at": "2022-09-04T14:44:52.711628Z",
"structure_string": "Ga2 Pd1 Br8\n1.0\n4.415064 6.661274 0.000000\n-4.415064 6.661274 0.000000\n0.000000 1.188118 7.671076\nGa Pd Br\n2 1 8\ndirect\n0.211998 0.211998 0.669928 Ga\n0.788002 0.788002 0.330072 Ga\n0.000000 0.000000 0.000000 Pd\n0.692645 0.084705 0.155477 Br\n0.084705 0.692645 0.155477 Br\n0.307355 0.915295 0.844523 Br\n0.621134 0.621134 0.288481 Br\n0.915295 0.307355 0.844523 Br\n0.180125 0.180125 0.385874 Br\n0.819875 0.819875 0.614126 Br\n0.378866 0.378866 0.711519 Br\n",
"nsites": 11,
"nelements": 3,
"elements": [
"Ga",
"Pd",
"Br"
],
"chemical_system": "Br-Ga-Pd",
"density": 3.257315863365273,
"density_atomic": 0.024378787545921498,
"volume": 451.2119390383821,
"volume_molar": 24.702380086197056,
"formula_full": "Ga2 Pd1 Br8",
"formula_reduced": "Ga2PdBr8",
"formula_anonymous": "AB2C8",
"energy": -36.44575168,
"energy_per_atom": -3.3132501527272726,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -32.17375168,
"band_gap": 1.5761999999999998,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003141,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:43.982000Z",
"spacegroup": 12
},
{
"id": "mp-1197552",
"created_at": "2022-09-04T14:44:52.781074Z",
"structure_string": "U8 Pb4 Se20\n1.0\n7.822693 0.000000 0.000000\n0.000000 8.108500 0.000000\n0.000000 0.000000 12.886077\nU Pb Se\n8 4 20\ndirect\n0.520021 0.501733 0.320832 U\n0.979979 0.998267 0.820832 U\n0.479979 0.001733 0.679168 U\n0.020021 0.498267 0.179168 U\n0.479979 0.498267 0.679168 U\n0.020021 0.001733 0.179168 U\n0.520021 0.998267 0.320832 U\n0.979979 0.501733 0.820832 U\n0.066601 0.750000 0.490889 Pb\n0.433399 0.750000 0.990889 Pb\n0.933399 0.250000 0.509111 Pb\n0.566601 0.250000 0.009111 Pb\n0.828166 0.960960 0.620061 Se\n0.671834 0.539040 0.120061 Se\n0.171834 0.460960 0.379939 Se\n0.328166 0.039040 0.879939 Se\n0.171834 0.039040 0.379939 Se\n0.328166 0.460960 0.879939 Se\n0.828166 0.539040 0.620061 Se\n0.671834 0.960960 0.120061 Se\n0.825590 0.750000 0.311482 Se\n0.674410 0.750000 0.811482 Se\n0.174410 0.250000 0.688518 Se\n0.325590 0.250000 0.188518 Se\n0.482086 0.750000 0.498733 Se\n0.017914 0.750000 0.998733 Se\n0.517914 0.250000 0.501267 Se\n0.982086 0.250000 0.001267 Se\n0.197080 0.750000 0.713309 Se\n0.302920 0.750000 0.213309 Se\n0.802920 0.250000 0.286691 Se\n0.697080 0.250000 0.786691 Se\n",
"nsites": 32,
"nelements": 3,
"elements": [
"U",
"Pb",
"Se"
],
"chemical_system": "Pb-Se-U",
"density": 8.760595193055755,
"density_atomic": 0.03915006147792184,
"volume": 817.3678097043596,
"volume_molar": 15.382200008539211,
"formula_full": "U8 Pb4 Se20",
"formula_reduced": "U2PbSe5",
"formula_anonymous": "AB2C5",
"energy": -212.32877861,
"energy_per_atom": -6.6352743315625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -202.88877861,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 15.9991775,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:45.913000Z",
"spacegroup": 62
}
]
}