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{
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{
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{
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{
"id": "mp-1204110",
"created_at": "2022-09-04T14:40:55.133680Z",
"structure_string": "Cd6 P6 H6 O18\n1.0\n4.888829 -6.869825 0.000000\n4.888829 6.869825 0.000000\n-4.764708 0.000000 6.956486\nCd P H O\n6 6 6 18\ndirect\n0.822194 0.142430 0.316067 Cd\n0.316067 0.822194 0.142430 Cd\n0.142430 0.316067 0.822194 Cd\n0.177806 0.857570 0.683933 Cd\n0.683933 0.177806 0.857570 Cd\n0.857570 0.683933 0.177806 Cd\n0.119040 0.473199 0.263473 P\n0.263473 0.119040 0.473199 P\n0.473199 0.263473 0.119040 P\n0.880960 0.526801 0.736527 P\n0.736527 0.880960 0.526801 P\n0.526801 0.736527 0.880960 P\n0.266459 0.467672 0.398540 H\n0.398540 0.266459 0.467672 H\n0.467672 0.398540 0.266459 H\n0.733541 0.532328 0.601460 H\n0.601460 0.733541 0.532328 H\n0.532328 0.601460 0.733541 H\n0.941613 0.270407 0.154082 O\n0.154082 0.941613 0.270407 O\n0.270407 0.154082 0.941613 O\n0.058387 0.729593 0.845918 O\n0.845918 0.058387 0.729593 O\n0.729593 0.845918 0.058387 O\n0.083235 0.629777 0.376167 O\n0.376167 0.083235 0.629777 O\n0.629777 0.376167 0.083235 O\n0.916765 0.370223 0.623833 O\n0.623833 0.916765 0.370223 O\n0.370223 0.623833 0.916765 O\n0.189340 0.519445 0.128214 O\n0.128214 0.189340 0.519445 O\n0.519445 0.128214 0.189340 O\n0.810660 0.480555 0.871786 O\n0.871786 0.810660 0.480555 O\n0.480555 0.871786 0.810660 O\n",
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{
"id": "mp-1199890",
"created_at": "2022-09-04T14:40:36.351167Z",
"structure_string": "Y20 Si16\n1.0\n7.443106 0.000000 0.000000\n0.000000 7.710291 0.000000\n0.000000 0.000000 14.627121\nY Si\n20 16\ndirect\n0.681255 0.179593 0.622790 Y\n0.181255 0.320407 0.877210 Y\n0.318745 0.820407 0.122790 Y\n0.818745 0.679593 0.377210 Y\n0.318745 0.820407 0.377210 Y\n0.818745 0.679593 0.122790 Y\n0.681255 0.179593 0.877210 Y\n0.181255 0.320407 0.622790 Y\n0.527578 0.682805 0.598480 Y\n0.027578 0.817195 0.901520 Y\n0.472422 0.317195 0.098480 Y\n0.972422 0.182805 0.401520 Y\n0.472422 0.317195 0.401520 Y\n0.972422 0.182805 0.098480 Y\n0.527578 0.682805 0.901520 Y\n0.027578 0.817195 0.598480 Y\n0.849764 0.511233 0.750000 Y\n0.349764 0.988767 0.750000 Y\n0.150236 0.488767 0.250000 Y\n0.650236 0.011233 0.250000 Y\n0.646640 0.971426 0.459730 Si\n0.146640 0.528574 0.040270 Si\n0.353360 0.028574 0.959730 Si\n0.853360 0.471426 0.540270 Si\n0.353360 0.028574 0.540270 Si\n0.853360 0.471426 0.959730 Si\n0.646640 0.971426 0.040270 Si\n0.146640 0.528574 0.459730 Si\n0.475288 0.395744 0.750000 Si\n0.975288 0.104256 0.750000 Si\n0.524712 0.604256 0.250000 Si\n0.024712 0.895744 0.250000 Si\n0.732797 0.873153 0.750000 Si\n0.232797 0.626847 0.750000 Si\n0.267203 0.126847 0.250000 Si\n0.767203 0.373153 0.250000 Si\n",
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"formula_full": "Y20 Si16",
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},
{
"id": "mp-1112629",
"created_at": "2022-09-04T14:40:29.980835Z",
"structure_string": "Cs2 Al1 Hg1 Br6\n1.0\n0.000000 5.598710 5.598710\n5.598710 0.000000 5.598710\n5.598710 5.598710 0.000000\nCs Al Hg Br\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Cs\n0.250000 0.250000 0.250000 Cs\n0.000000 0.000000 0.000000 Al\n0.500000 0.500000 0.500000 Hg\n0.771610 0.228390 0.228390 Br\n0.228390 0.228390 0.771610 Br\n0.228390 0.771610 0.771610 Br\n0.228390 0.771610 0.228390 Br\n0.771610 0.228390 0.771610 Br\n0.771610 0.771610 0.228390 Br\n",
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"formula_full": "Cs2 Al1 Hg1 Br6",
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"formula_anonymous": "ABC2D6",
"energy": -30.91852893,
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{
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"created_at": "2022-09-04T14:40:38.706409Z",
"structure_string": "Sr4 Mg4 P8 O28\n1.0\n8.390692 0.000000 0.000000\n0.000000 5.373096 0.000000\n0.000000 5.203290 12.938437\nSr Mg P O\n4 4 8 28\ndirect\n0.164301 0.509661 0.777924 Sr\n0.664301 0.490339 0.722076 Sr\n0.835699 0.490339 0.222076 Sr\n0.335699 0.509661 0.277924 Sr\n0.349500 0.214801 0.607338 Mg\n0.150500 0.214801 0.107338 Mg\n0.650500 0.785199 0.392662 Mg\n0.849500 0.785199 0.892662 Mg\n0.965458 0.075833 0.669801 P\n0.201578 0.832583 0.979012 P\n0.534542 0.075833 0.169801 P\n0.034542 0.924167 0.330199 P\n0.798422 0.167417 0.020988 P\n0.298422 0.832583 0.479012 P\n0.701578 0.167417 0.520988 P\n0.465458 0.924167 0.830199 P\n0.095632 0.769495 0.900519 O\n0.595632 0.230505 0.599481 O\n0.904368 0.230505 0.099481 O\n0.404368 0.769495 0.400519 O\n0.170088 0.115537 0.977357 O\n0.670088 0.884463 0.522643 O\n0.829912 0.884463 0.022643 O\n0.329912 0.115537 0.477357 O\n0.195262 0.605982 0.085802 O\n0.695262 0.394018 0.414198 O\n0.804738 0.394018 0.914198 O\n0.304738 0.605982 0.585802 O\n0.384561 0.189529 0.762325 O\n0.884561 0.810471 0.737675 O\n0.615439 0.810471 0.237675 O\n0.115439 0.189529 0.262325 O\n0.114283 0.824154 0.443707 O\n0.614283 0.175846 0.056293 O\n0.885717 0.175846 0.556293 O\n0.385717 0.824154 0.943707 O\n0.859532 0.975643 0.345281 O\n0.359532 0.024357 0.154719 O\n0.140468 0.024357 0.654719 O\n0.640468 0.975643 0.845281 O\n0.061185 0.706718 0.285888 O\n0.561185 0.293282 0.214112 O\n0.938815 0.293282 0.714112 O\n0.438815 0.706718 0.785888 O\n",
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{
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{
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"structure_string": "Cd14 I28\n1.0\n2.171151 -3.760544 0.000000\n2.171151 3.760544 0.000000\n0.000000 0.000000 103.171522\nCd I\n14 28\ndirect\n0.000000 0.000000 0.803569 Cd\n0.000000 0.000000 0.517848 Cd\n0.666667 0.333333 0.303580 Cd\n0.666667 0.333333 0.160712 Cd\n0.666667 0.333333 0.589282 Cd\n0.666667 0.333333 0.374991 Cd\n0.000000 0.000000 0.232146 Cd\n0.000000 0.000000 0.946431 Cd\n0.000000 0.000000 0.660713 Cd\n0.000000 0.000000 0.732149 Cd\n0.666667 0.333333 0.017857 Cd\n0.666667 0.333333 0.446440 Cd\n0.000000 0.000000 0.089284 Cd\n0.000000 0.000000 0.874999 Cd\n0.666667 0.333333 0.072533 I\n0.333333 0.666667 0.534601 I\n0.333333 0.666667 0.177467 I\n0.333333 0.666667 0.106048 I\n0.333333 0.666667 0.463180 I\n0.666667 0.333333 0.786822 I\n0.333333 0.666667 0.820331 I\n0.000000 0.000000 0.286811 I\n0.666667 0.333333 0.643946 I\n0.333333 0.666667 0.320338 I\n0.333333 0.666667 0.606048 I\n0.000000 0.000000 0.143951 I\n0.333333 0.666667 0.963174 I\n0.000000 0.000000 0.358233 I\n0.000000 0.000000 0.001120 I\n0.666667 0.333333 0.858255 I\n0.666667 0.333333 0.929672 I\n0.333333 0.666667 0.677464 I\n0.666667 0.333333 0.715396 I\n0.666667 0.333333 0.215394 I\n0.333333 0.666667 0.034613 I\n0.333333 0.666667 0.891743 I\n0.333333 0.666667 0.248907 I\n0.333333 0.666667 0.391736 I\n0.666667 0.333333 0.501088 I\n0.000000 0.000000 0.572540 I\n0.000000 0.000000 0.429677 I\n0.333333 0.666667 0.748909 I\n",
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{
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"structure_string": "Gd1 Ho1 Ir2\n1.0\n0.000000 3.437713 3.437713\n3.437713 0.000000 3.437713\n3.437713 3.437713 0.000000\nGd Ho Ir\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Gd\n0.000000 0.000000 0.000000 Ho\n0.250000 0.250000 0.250000 Ir\n0.750000 0.750000 0.750000 Ir\n",
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"formation_energy_per_atom": null,
"energy_uncorrected": -39.47405187,
"band_gap": 0.0,
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"is_magnetic": true,
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"updated_at": "2021-11-28T01:34:58.201000Z",
"spacegroup": 225
},
{
"id": "mp-12570",
"created_at": "2022-09-04T14:40:30.459059Z",
"structure_string": "Th1 B12\n1.0\n0.000000 3.800416 3.800416\n3.800416 0.000000 3.800416\n3.800416 3.800416 0.000000\nTh B\n1 12\ndirect\n0.000000 0.000000 0.000000 Th\n0.500000 0.837384 0.500000 B\n0.837384 0.162616 0.500000 B\n0.500000 0.837384 0.162616 B\n0.837384 0.500000 0.500000 B\n0.500000 0.500000 0.162616 B\n0.500000 0.162616 0.837384 B\n0.162616 0.500000 0.500000 B\n0.500000 0.500000 0.837384 B\n0.500000 0.162616 0.500000 B\n0.162616 0.837384 0.500000 B\n0.837384 0.500000 0.162616 B\n0.162616 0.500000 0.837384 B\n",
"nsites": 13,
"nelements": 2,
"elements": [
"Th",
"B"
],
"chemical_system": "B-Th",
"density": 5.472153989982715,
"density_atomic": 0.11841860567261343,
"volume": 109.78004618582077,
"volume_molar": 5.085468390540876,
"formula_full": "Th1 B12",
"formula_reduced": "ThB12",
"formula_anonymous": "AB12",
"energy": -90.86162024,
"energy_per_atom": -6.989355403076923,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -90.86162024,
"band_gap": 0.0,
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"is_magnetic": false,
"total_magnetization": 0.0002455,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:58.199000Z",
"spacegroup": 225
},
{
"id": "mp-1095824",
"created_at": "2022-09-04T14:40:13.775799Z",
"structure_string": "Hf2 Mn1 Ni1\n1.0\n-4.628985 5.254966 7.369453\n4.628985 -5.254966 7.369453\n4.628985 5.254966 -7.369453\nHf Mn Ni\n2 1 1\ndirect\n0.000000 0.248167 0.248167 Hf\n0.000000 0.751833 0.751833 Hf\n0.000000 0.000000 0.000000 Mn\n0.000000 0.500000 0.500000 Ni\n",
"nsites": 4,
"nelements": 3,
"elements": [
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"Mn",
"Ni"
],
"chemical_system": "Hf-Mn-Ni",
"density": 1.089834755122114,
"density_atomic": 0.005578392427539522,
"volume": 717.0524576673233,
"volume_molar": 107.95477080941407,
"formula_full": "Hf2 Mn1 Ni1",
"formula_reduced": "Hf2MnNi",
"formula_anonymous": "ABC2",
"energy": -21.5621616,
"energy_per_atom": -5.3905404,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -21.5621616,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 4.5948923,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:58.197000Z",
"spacegroup": 71
}
]
}