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{
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"results": [
{
"id": "mp-29901",
"created_at": "2022-09-04T14:42:14.132427Z",
"structure_string": "Rb8 Cd12 Te16\n1.0\n7.841184 7.419323 0.000000\n-7.841184 7.419323 0.000000\n0.000000 5.795646 11.890437\nRb Cd Te\n8 12 16\ndirect\n0.000000 0.000000 0.000000 Rb\n0.751695 0.755345 0.362948 Rb\n0.755345 0.751695 0.862948 Rb\n0.248305 0.244655 0.637052 Rb\n0.497837 0.502163 0.250000 Rb\n0.502163 0.497837 0.750000 Rb\n0.000000 0.000000 0.500000 Rb\n0.244655 0.248305 0.137052 Rb\n0.407899 0.888386 0.801263 Cd\n0.124628 0.648592 0.410446 Cd\n0.875372 0.351408 0.589554 Cd\n0.648592 0.124628 0.910446 Cd\n0.111614 0.592101 0.698737 Cd\n0.592101 0.111614 0.198737 Cd\n0.888386 0.407899 0.301263 Cd\n0.378585 0.858953 0.543508 Cd\n0.141047 0.621415 0.956492 Cd\n0.621415 0.141047 0.456492 Cd\n0.858953 0.378585 0.043508 Cd\n0.351408 0.875372 0.089554 Cd\n0.342111 0.619934 0.502146 Te\n0.380066 0.657889 0.997854 Te\n0.657889 0.380066 0.497854 Te\n0.619934 0.342111 0.002146 Te\n0.842838 0.157162 0.250000 Te\n0.157162 0.842838 0.750000 Te\n0.117046 0.882954 0.250000 Te\n0.882954 0.117046 0.750000 Te\n0.393479 0.105872 0.879277 Te\n0.606521 0.894128 0.120723 Te\n0.105872 0.393479 0.379277 Te\n0.614699 0.884786 0.607500 Te\n0.115214 0.385301 0.892500 Te\n0.385301 0.115214 0.392500 Te\n0.884786 0.614699 0.107500 Te\n0.894128 0.606521 0.620723 Te\n",
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"updated_at": "2021-11-28T01:35:38.631000Z",
"spacegroup": 15
},
{
"id": "mp-542387",
"created_at": "2022-09-04T14:40:37.670216Z",
"structure_string": "Na24 Tl4 Sb16\n1.0\n5.400292 7.541673 0.000000\n-5.400292 7.541673 0.000000\n0.000000 7.296640 16.236433\nNa Tl Sb\n24 4 16\ndirect\n0.529234 0.856370 0.946471 Na\n0.143630 0.470766 0.553529 Na\n0.470766 0.143630 0.053529 Na\n0.856370 0.529234 0.446471 Na\n0.943345 0.653255 0.900588 Na\n0.346745 0.056655 0.599412 Na\n0.056655 0.346745 0.099412 Na\n0.653255 0.943345 0.400588 Na\n0.784687 0.977399 0.738074 Na\n0.022601 0.215313 0.761926 Na\n0.215313 0.022601 0.261926 Na\n0.977399 0.784687 0.238074 Na\n0.493706 0.728981 0.765391 Na\n0.271019 0.506294 0.734609 Na\n0.506294 0.271019 0.234609 Na\n0.728981 0.493706 0.265391 Na\n0.157080 0.884462 0.922836 Na\n0.115538 0.842920 0.577164 Na\n0.842920 0.115538 0.077164 Na\n0.884462 0.157080 0.422836 Na\n0.717103 0.418607 0.908146 Na\n0.581393 0.282897 0.591854 Na\n0.282897 0.581393 0.091854 Na\n0.418607 0.717103 0.408146 Na\n0.558771 0.257199 0.830963 Tl\n0.742801 0.441229 0.669037 Tl\n0.441229 0.742801 0.169037 Tl\n0.257199 0.558771 0.330963 Tl\n0.296295 0.497249 0.927298 Sb\n0.502751 0.703705 0.572702 Sb\n0.703705 0.502751 0.072702 Sb\n0.497249 0.296295 0.427298 Sb\n0.796131 0.016177 0.928717 Sb\n0.983823 0.203869 0.571283 Sb\n0.203869 0.983823 0.071283 Sb\n0.016177 0.796131 0.428717 Sb\n0.383213 0.097409 0.770675 Sb\n0.902591 0.616787 0.729325 Sb\n0.616787 0.902591 0.229325 Sb\n0.097409 0.383213 0.270675 Sb\n0.854550 0.732328 0.085806 Sb\n0.267672 0.145450 0.414194 Sb\n0.145450 0.267672 0.914194 Sb\n0.732328 0.854550 0.585806 Sb\n",
"nsites": 44,
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"density_atomic": 0.0332695644213589,
"volume": 1322.530089145147,
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"formula_full": "Na24 Tl4 Sb16",
"formula_reduced": "Na6TlSb4",
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"updated_at": "2021-11-28T01:35:06.384000Z",
"spacegroup": 15
},
{
"id": "mp-1112643",
"created_at": "2022-09-04T14:42:10.967264Z",
"structure_string": "Cs2 In2 I6\n1.0\n0.000000 6.230418 6.230418\n6.230418 0.000000 6.230418\n6.230418 6.230418 0.000000\nCs In I\n2 2 6\ndirect\n0.750000 0.750000 0.750000 Cs\n0.250000 0.250000 0.250000 Cs\n0.500000 0.500000 0.500000 In\n0.000000 0.000000 0.000000 In\n0.760228 0.239772 0.239772 I\n0.239772 0.239772 0.760228 I\n0.239772 0.760228 0.760228 I\n0.239772 0.760228 0.239772 I\n0.760228 0.239772 0.760228 I\n0.760228 0.760228 0.239772 I\n",
"nsites": 10,
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"elements": [
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],
"chemical_system": "Cs-I-In",
"density": 4.314785346466761,
"density_atomic": 0.020673711465641675,
"volume": 483.70608328452926,
"volume_molar": 29.129461200077184,
"formula_full": "Cs2 In2 I6",
"formula_reduced": "CsInI3",
"formula_anonymous": "ABC3",
"energy": -27.97477308000001,
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"updated_at": "2021-11-28T01:35:42.373000Z",
"spacegroup": 225
},
{
"id": "mp-1079026",
"created_at": "2022-09-04T14:40:40.305478Z",
"structure_string": "Tc1 Br6 O2\n1.0\n0.000000 4.975347 4.975347\n4.975347 0.000000 4.975347\n4.975347 4.975347 0.000000\nTc Br O\n1 6 2\ndirect\n0.000000 0.000000 0.000000 Tc\n0.752714 0.752714 0.247286 Br\n0.247286 0.752714 0.247286 Br\n0.752714 0.247286 0.247286 Br\n0.247286 0.247286 0.752714 Br\n0.752714 0.247286 0.752714 Br\n0.247286 0.752714 0.752714 Br\n0.750000 0.750000 0.750000 O\n0.250000 0.250000 0.250000 O\n",
"nsites": 9,
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"elements": [
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],
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"density": 4.1083522550572384,
"density_atomic": 0.0365377994097879,
"volume": 246.32025314554224,
"volume_molar": 16.48194707201431,
"formula_full": "Tc1 Br6 O2",
"formula_reduced": "Tc(Br3O)2",
"formula_anonymous": "AB2C6",
"energy": -25.17649248,
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"updated_at": "2021-11-28T01:35:03.022000Z",
"spacegroup": 225
},
{
"id": "mp-1185712",
"created_at": "2022-09-04T14:44:48.698289Z",
"structure_string": "Mg16 Al12 Tc1\n1.0\n7.685520 -4.437237 3.137601\n-0.147708 8.448076 2.896393\n-7.390103 -4.096118 2.896393\nMg Al Tc\n16 12 1\ndirect\n0.319207 0.599083 0.999999 Mg\n0.007392 0.358660 0.999999 Mg\n0.573728 0.266618 0.000000 Mg\n0.989884 0.000001 0.000000 Mg\n0.573728 0.000000 0.266618 Mg\n0.680382 0.675151 0.275694 Mg\n0.005231 0.600542 0.324849 Mg\n0.007392 0.000000 0.358659 Mg\n0.404688 0.724307 0.399458 Mg\n0.720125 0.400917 0.400917 Mg\n0.319207 0.000000 0.599083 Mg\n0.005230 0.324849 0.600543 Mg\n0.648731 0.641339 0.641339 Mg\n0.680382 0.275694 0.675151 Mg\n0.404688 0.399458 0.724307 Mg\n0.307109 0.733381 0.733382 Mg\n0.810685 0.613630 0.000000 Al\n0.650197 0.807424 0.000000 Al\n0.368100 0.363112 0.182475 Al\n0.185624 0.817523 0.180634 Al\n0.842772 0.192576 0.192576 Al\n0.368100 0.182475 0.363112 Al\n0.197054 0.386370 0.386371 Al\n0.810685 0.000001 0.613630 Al\n0.004989 0.819365 0.636888 Al\n0.650197 0.000001 0.807424 Al\n0.004989 0.636888 0.819365 Al\n0.185623 0.180635 0.817523 Al\n0.273882 0.000000 0.000000 Tc\n",
"nsites": 29,
"nelements": 3,
"elements": [
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"Al",
"Tc"
],
"chemical_system": "Al-Mg-Tc",
"density": 2.3612091121445826,
"density_atomic": 0.050868089872457,
"volume": 570.1020044729912,
"volume_molar": 11.838739718946561,
"formula_full": "Mg16 Al12 Tc1",
"formula_reduced": "Mg16Al12Tc",
"formula_anonymous": "AB12C16",
"energy": -81.12122197,
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"updated_at": "2021-11-28T01:36:45.809000Z",
"spacegroup": 160
},
{
"id": "mp-1022978",
"created_at": "2022-09-04T14:47:14.058871Z",
"structure_string": "Mg12 Mn2 Sn2\n1.0\n4.964773 0.000000 0.000000\n0.000000 6.346632 0.000000\n0.000000 0.000000 10.862485\nMg Mn Sn\n12 2 2\ndirect\n0.000000 0.744703 0.581856 Mg\n0.000000 0.255297 0.581856 Mg\n0.000000 0.000000 0.333519 Mg\n0.500000 0.744672 0.414268 Mg\n0.500000 0.255328 0.414268 Mg\n0.500000 0.000000 0.167858 Mg\n0.000000 0.244703 0.081856 Mg\n0.000000 0.755297 0.081856 Mg\n0.000000 0.500000 0.833519 Mg\n0.500000 0.244672 0.914268 Mg\n0.500000 0.755328 0.914268 Mg\n0.500000 0.500000 0.667858 Mg\n0.000000 0.000000 0.833928 Mn\n0.000000 0.500000 0.333928 Mn\n0.500000 0.000000 0.672448 Sn\n0.500000 0.500000 0.172448 Sn\n",
"nsites": 16,
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],
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"density": 3.0999037395143185,
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"volume": 342.2724182568394,
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"formula_full": "Mg12 Mn2 Sn2",
"formula_reduced": "Mg6MnSn",
"formula_anonymous": "ABC6",
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{
"id": "mp-865512",
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"structure_string": "Y1 Mg1 Cd2\n1.0\n0.000000 3.613215 3.613215\n3.613215 0.000000 3.613215\n3.613215 3.613215 0.000000\nY Mg Cd\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Y\n0.500000 0.500000 0.500000 Mg\n0.250000 0.250000 0.250000 Cd\n0.750000 0.750000 0.750000 Cd\n",
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"formula_full": "Y1 Mg1 Cd2",
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{
"id": "mp-11235",
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"structure_string": "Sm1 Mg2 Ag1\n1.0\n0.000000 3.569683 3.569683\n3.569683 0.000000 3.569683\n3.569683 3.569683 0.000000\nSm Mg Ag\n1 2 1\ndirect\n0.500000 0.500000 0.500000 Sm\n0.250000 0.250000 0.250000 Mg\n0.750000 0.750000 0.750000 Mg\n0.000000 0.000000 0.000000 Ag\n",
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"updated_at": "2021-11-28T01:35:29.778000Z",
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{
"id": "mp-861940",
"created_at": "2022-09-04T14:46:20.920436Z",
"structure_string": "Ca2 Cd1 Sn1\n1.0\n0.000000 3.855001 3.855001\n3.855001 0.000000 3.855001\n3.855001 3.855001 0.000000\nCa Cd Sn\n2 1 1\ndirect\n0.750000 0.750000 0.750000 Ca\n0.250000 0.250000 0.250000 Ca\n0.500000 0.500000 0.500000 Cd\n0.000000 0.000000 0.000000 Sn\n",
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"formula_full": "Ca2 Cd1 Sn1",
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{
"id": "mp-1189509",
"created_at": "2022-09-04T14:40:59.460148Z",
"structure_string": "Yb12 Ni4\n1.0\n6.366943 0.000000 0.000000\n0.000000 7.224218 0.000000\n0.000000 0.000000 9.612115\nYb Ni\n12 4\ndirect\n0.330728 0.672078 0.070056 Yb\n0.169272 0.172078 0.429944 Yb\n0.669272 0.327922 0.570056 Yb\n0.830728 0.827922 0.929944 Yb\n0.669272 0.327922 0.929944 Yb\n0.830728 0.827922 0.570056 Yb\n0.330728 0.672078 0.429944 Yb\n0.169272 0.172078 0.070056 Yb\n0.855688 0.546286 0.250000 Yb\n0.644312 0.046286 0.250000 Yb\n0.144312 0.453714 0.750000 Yb\n0.355688 0.953714 0.750000 Yb\n0.052352 0.886969 0.250000 Ni\n0.447648 0.386969 0.250000 Ni\n0.947648 0.113031 0.750000 Ni\n0.552352 0.613031 0.750000 Ni\n",
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"formula_full": "Yb12 Ni4",
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{
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"structure_string": "Nd2 Zn4\n1.0\n-2.303974 3.729949 3.780886\n2.303974 -3.729949 3.780886\n2.303974 3.729949 -3.780886\nNd Zn\n2 4\ndirect\n0.211076 0.461076 0.750000 Nd\n0.788924 0.538924 0.250000 Nd\n0.220379 0.165388 0.054991 Zn\n0.779621 0.834612 0.945009 Zn\n0.610397 0.165388 0.445009 Zn\n0.389603 0.834612 0.554991 Zn\n",
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"formula_full": "Nd2 Zn4",
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"is_theoretical": false,
"updated_at": "2021-11-28T01:34:55.964000Z",
"spacegroup": 74
},
{
"id": "mp-1185673",
"created_at": "2022-09-04T14:42:16.034327Z",
"structure_string": "Mg16 Al12 Mo1\n1.0\n5.227380 -7.219663 0.000000\n5.227380 7.219663 0.000000\n-4.743876 0.000000 7.546170\nMg Al Mo\n16 12 1\ndirect\n0.319479 0.714184 0.319479 Mg\n0.583786 0.300636 0.583786 Mg\n0.993822 0.993822 0.993822 Mg\n0.008532 0.650820 0.008532 Mg\n0.402804 0.002473 0.681356 Mg\n0.300636 0.583786 0.583786 Mg\n0.681356 0.402804 0.002473 Mg\n0.650820 0.008532 0.008532 Mg\n0.319479 0.319479 0.714184 Mg\n0.002473 0.681356 0.402804 Mg\n0.402804 0.681356 0.002473 Mg\n0.714184 0.319479 0.319479 Mg\n0.008532 0.008532 0.650820 Mg\n0.002473 0.402804 0.681356 Mg\n0.583786 0.583786 0.300636 Mg\n0.681356 0.002473 0.402804 Mg\n0.812747 0.191915 0.812747 Al\n0.645729 0.837148 0.645729 Al\n0.185315 0.002623 0.366804 Al\n0.002623 0.366804 0.185315 Al\n0.645729 0.645729 0.837148 Al\n0.002623 0.185315 0.366804 Al\n0.812747 0.812747 0.191915 Al\n0.191915 0.812747 0.812747 Al\n0.366804 0.185315 0.002623 Al\n0.837148 0.645729 0.645729 Al\n0.185315 0.366804 0.002623 Al\n0.366804 0.002623 0.185315 Al\n0.288192 0.288192 0.288192 Mo\n",
"nsites": 29,
"nelements": 3,
"elements": [
"Mg",
"Al",
"Mo"
],
"chemical_system": "Al-Mg-Mo",
"density": 2.3573519698897534,
"density_atomic": 0.05091437530509942,
"volume": 569.5837339890813,
"volume_molar": 11.827977312719462,
"formula_full": "Mg16 Al12 Mo1",
"formula_reduced": "Mg16Al12Mo",
"formula_anonymous": "AB12C16",
"energy": -81.08153369,
"energy_per_atom": -2.795914954827586,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -81.08153369,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0007292,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:39.488000Z",
"spacegroup": 160
}
]
}