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{
"id": "mp-13241",
"created_at": "2022-09-04T14:46:01.160744Z",
"structure_string": "Mg2 Si14 Ir6\n1.0\n7.039299 -3.785450 0.000000\n7.039299 3.785450 0.000000\n5.003637 0.000000 6.232574\nMg Si Ir\n2 14 6\ndirect\n0.500000 0.500000 0.500000 Mg\n0.000000 0.000000 0.000000 Mg\n0.850110 0.064687 0.672958 Si\n0.672958 0.850110 0.064687 Si\n0.064687 0.672958 0.850110 Si\n0.649890 0.827042 0.435313 Si\n0.250000 0.250000 0.250000 Si\n0.750000 0.750000 0.750000 Si\n0.172958 0.564687 0.350110 Si\n0.564687 0.350110 0.172958 Si\n0.350110 0.172958 0.564687 Si\n0.935313 0.327042 0.149890 Si\n0.327042 0.149890 0.935313 Si\n0.149890 0.935313 0.327042 Si\n0.827042 0.435313 0.649890 Si\n0.435313 0.649890 0.827042 Si\n0.750000 0.073807 0.426193 Ir\n0.426193 0.750000 0.073807 Ir\n0.073807 0.426193 0.750000 Ir\n0.250000 0.926193 0.573807 Ir\n0.573807 0.250000 0.926193 Ir\n0.926193 0.573807 0.250000 Ir\n",
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{
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"structure_string": "Er3 Al1 C1\n1.0\n4.828973 0.000000 0.000000\n0.000000 4.828973 0.000000\n0.000000 0.000000 4.828973\nEr Al C\n3 1 1\ndirect\n0.500000 0.500000 0.000000 Er\n0.500000 0.000000 0.500000 Er\n0.000000 0.500000 0.500000 Er\n0.000000 0.000000 0.000000 Al\n0.500000 0.500000 0.500000 C\n",
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"formula_full": "Er3 Al1 C1",
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"updated_at": "2021-11-28T01:36:29.497000Z",
"spacegroup": 221
},
{
"id": "mp-1105923",
"created_at": "2022-09-04T14:43:19.710703Z",
"structure_string": "Ho4 Si8 Mo6\n1.0\n6.932249 0.000000 0.000000\n0.000000 6.749592 0.000000\n0.000000 2.233716 6.497479\nHo Si Mo\n4 8 6\ndirect\n0.669371 0.438885 0.190783 Ho\n0.169371 0.061115 0.809217 Ho\n0.330629 0.561115 0.809217 Ho\n0.830629 0.938885 0.190783 Ho\n0.456037 0.131970 0.090260 Si\n0.956037 0.368030 0.909740 Si\n0.543963 0.868030 0.909740 Si\n0.043963 0.631970 0.090260 Si\n0.868263 0.128785 0.504324 Si\n0.368263 0.371215 0.495676 Si\n0.131737 0.871215 0.495676 Si\n0.631737 0.628785 0.504324 Si\n0.500000 0.000000 0.500000 Mo\n0.000000 0.500000 0.500000 Mo\n0.162712 0.250555 0.248545 Mo\n0.662712 0.249445 0.751455 Mo\n0.837288 0.749445 0.751455 Mo\n0.337288 0.750555 0.248545 Mo\n",
"nsites": 18,
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"elements": [
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],
"chemical_system": "Ho-Mo-Si",
"density": 7.974782780788479,
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"volume": 304.01608333277073,
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"formula_full": "Ho4 Si8 Mo6",
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"energy": -138.49956075,
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"spacegroup": 14
},
{
"id": "mp-755340",
"created_at": "2022-09-04T14:44:23.659034Z",
"structure_string": "Tb2 Se1 O2\n1.0\n1.936772 -3.354588 0.000000\n1.936772 3.354588 0.000000\n0.000000 0.000000 6.871256\nTb Se O\n2 1 2\ndirect\n0.333333 0.666667 0.290688 Tb\n0.666667 0.333333 0.709312 Tb\n0.000000 0.000000 0.000000 Se\n0.333333 0.666667 0.625509 O\n0.666667 0.333333 0.374491 O\n",
"nsites": 5,
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"elements": [
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],
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"volume": 89.2860914356608,
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"formula_full": "Tb2 Se1 O2",
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"updated_at": "2021-11-28T01:36:37.695000Z",
"spacegroup": 164
},
{
"id": "mp-1217732",
"created_at": "2022-09-04T14:46:28.079602Z",
"structure_string": "Tb2 Cu1 Ge4\n1.0\n0.000000 0.000000 4.056834\n4.081025 0.000000 0.000000\n2.040513 8.450898 0.000000\nTb Cu Ge\n2 1 4\ndirect\n0.250000 0.893578 0.212845 Tb\n0.750000 0.104576 0.790848 Tb\n0.250000 0.677679 0.644641 Cu\n0.250000 0.538928 0.922145 Ge\n0.750000 0.449391 0.101219 Ge\n0.250000 0.259640 0.480719 Ge\n0.750000 0.758208 0.483584 Ge\n",
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"elements": [
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"density": 7.975006277128311,
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"volume": 139.91341356227795,
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"formula_full": "Tb2 Cu1 Ge4",
"formula_reduced": "Tb2CuGe4",
"formula_anonymous": "AB2C4",
"energy": -35.98578415,
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"updated_at": "2021-11-28T01:37:38.426000Z",
"spacegroup": 38
},
{
"id": "mp-1344771",
"created_at": "2022-09-04T14:47:12.694799Z",
"structure_string": "Mg4 Ir2 W2 O12\n1.0\n5.376629 0.000000 0.000000\n0.000000 5.266185 0.000000\n0.000000 5.222285 7.657686\nMg Ir W O\n4 2 2 12\ndirect\n0.959461 0.265010 0.741761 Mg\n0.459461 0.734990 0.758239 Mg\n0.540539 0.265010 0.241761 Mg\n0.040539 0.734990 0.258239 Mg\n0.500000 0.500000 0.500000 Ir\n0.000000 0.500000 0.000000 Ir\n0.500000 0.000000 0.000000 W\n0.000000 0.000000 0.500000 W\n0.408822 0.626354 0.246601 O\n0.181865 0.909183 0.920937 O\n0.170876 0.264120 0.556273 O\n0.670876 0.735880 0.943727 O\n0.681865 0.090817 0.579063 O\n0.908822 0.373646 0.253399 O\n0.091178 0.626354 0.746601 O\n0.318135 0.909183 0.420937 O\n0.329124 0.264120 0.056273 O\n0.818135 0.090817 0.079063 O\n0.829124 0.735880 0.443727 O\n0.591178 0.373646 0.753399 O\n",
"nsites": 20,
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"elements": [
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],
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"density": 7.975031497071933,
"density_atomic": 0.09224147934615286,
"volume": 216.82219476279622,
"volume_molar": 6.528668883768467,
"formula_full": "Mg4 Ir2 W2 O12",
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},
{
"id": "mp-4458",
"created_at": "2022-09-04T14:46:31.281533Z",
"structure_string": "Th1 Mn2 Si2\n1.0\n-1.990907 1.990907 5.227913\n1.990907 -1.990907 5.227913\n1.990907 1.990907 -5.227913\nTh Mn Si\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Th\n0.750000 0.250000 0.500000 Mn\n0.250000 0.750000 0.500000 Mn\n0.376742 0.376742 0.000000 Si\n0.623258 0.623258 0.000000 Si\n",
"nsites": 5,
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"elements": [
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],
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"density": 7.9750751555675015,
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"volume": 82.88773842423834,
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"formula_full": "Th1 Mn2 Si2",
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"energy": -39.54352423,
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{
"id": "mp-1234886",
"created_at": "2022-09-04T14:47:25.657698Z",
"structure_string": "Ca1 Tl4 Ni4 O12\n1.0\n5.388564 -0.187708 -0.280079\n-0.195770 5.608449 0.365646\n-0.418355 0.534129 8.914426\nCa Tl Ni O\n1 4 4 12\ndirect\n0.908096 0.115032 0.911011 Ca\n0.524980 0.537758 0.246101 Tl\n0.021987 0.843981 0.674395 Tl\n0.473788 0.391024 0.728793 Tl\n0.972257 0.047802 0.275282 Tl\n0.450599 0.042768 0.050217 Ni\n0.509517 0.986135 0.488596 Ni\n0.027163 0.468440 0.464116 Ni\n0.976045 0.567316 0.031546 Ni\n0.729583 0.271399 0.413159 O\n0.730840 0.274447 0.094681 O\n0.216760 0.182867 0.556482 O\n0.810062 0.752437 0.439856 O\n0.727247 0.804480 0.093970 O\n0.361797 0.961792 0.270253 O\n0.283051 0.312228 0.948195 O\n0.667257 0.027124 0.699519 O\n0.852977 0.521723 0.810008 O\n0.199297 0.838079 0.951657 O\n0.130908 0.465927 0.249593 O\n0.300787 0.670574 0.560904 O\n",
"nsites": 21,
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"formula_full": "Ca1 Tl4 Ni4 O12",
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{
"id": "mp-1224133",
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"structure_string": "Ho4 Al4 Ni4\n1.0\n-2.633205 -4.618100 0.000000\n-5.315852 0.028551 0.000000\n0.000000 0.000000 -8.476171\nHo Al Ni\n4 4 4\ndirect\n0.332784 0.332771 0.544353 Ho\n0.669481 0.669515 0.426520 Ho\n0.669481 0.669515 0.073480 Ho\n0.332784 0.332771 0.955647 Ho\n0.995954 0.995929 0.488823 Al\n0.995954 0.995929 0.011177 Al\n0.832371 0.340939 0.750000 Al\n0.340922 0.832342 0.750000 Al\n0.831647 0.831647 0.750000 Ni\n0.168135 0.663088 0.250000 Ni\n0.663205 0.168214 0.250000 Ni\n0.167283 0.167338 0.250000 Ni\n",
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{
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"structure_string": "Tm6 H18\n1.0\n3.095799 -5.362081 0.000000\n3.095799 5.362081 0.000000\n0.000000 0.000000 6.470615\nTm H\n6 18\ndirect\n0.662875 0.000000 0.750000 Tm\n0.337125 0.337125 0.750000 Tm\n0.000000 0.662875 0.750000 Tm\n0.662875 0.662875 0.250000 Tm\n0.000000 0.337125 0.250000 Tm\n0.337125 0.000000 0.250000 Tm\n0.320877 0.969838 0.908420 H\n0.648961 0.679123 0.908420 H\n0.030162 0.351039 0.908420 H\n0.320877 0.351039 0.408420 H\n0.030162 0.679123 0.408420 H\n0.648961 0.969838 0.408420 H\n0.679123 0.030162 0.091580 H\n0.351039 0.320877 0.091580 H\n0.969838 0.648961 0.091580 H\n0.679123 0.648961 0.591580 H\n0.969838 0.320877 0.591580 H\n0.351039 0.030162 0.591580 H\n0.000000 0.000000 0.750000 H\n0.000000 0.000000 0.250000 H\n0.666667 0.333333 0.819677 H\n0.666667 0.333333 0.319677 H\n0.333333 0.666667 0.180323 H\n0.333333 0.666667 0.680323 H\n",
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{
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"created_at": "2022-09-04T14:44:22.464931Z",
"structure_string": "Hg6 Cl4 O4\n1.0\n7.104085 0.000000 0.000000\n0.000000 6.485838 0.000000\n0.000000 2.802094 6.368692\nHg Cl O\n6 4 4\ndirect\n0.864013 0.423243 0.238637 Hg\n0.364013 0.576757 0.261363 Hg\n0.135987 0.576757 0.761363 Hg\n0.635987 0.423243 0.738637 Hg\n0.500000 0.000000 0.500000 Hg\n0.000000 0.000000 0.000000 Hg\n0.625865 0.779513 0.960814 Cl\n0.125865 0.220487 0.539186 Cl\n0.874135 0.779513 0.460814 Cl\n0.374135 0.220487 0.039186 Cl\n0.603912 0.324964 0.439571 O\n0.103912 0.675036 0.060429 O\n0.396088 0.675036 0.560429 O\n0.896088 0.324964 0.939571 O\n",
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"formula_full": "Hg6 Cl4 O4",
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{
"id": "mp-1187292",
"created_at": "2022-09-04T14:44:19.673740Z",
"structure_string": "Tb6 Ge10\n1.0\n3.466577 -6.004287 0.000000\n3.466577 6.004287 0.000000\n0.000000 0.000000 8.402503\nTb Ge\n6 10\ndirect\n0.331322 0.000000 0.500000 Tb\n0.668678 0.668678 0.500000 Tb\n0.000000 0.331322 0.500000 Tb\n0.000000 0.331322 0.000000 Tb\n0.668678 0.668678 0.000000 Tb\n0.331322 0.000000 0.000000 Tb\n0.000000 0.000000 0.750000 Ge\n0.668574 0.070506 0.750000 Ge\n0.401932 0.331426 0.750000 Ge\n0.929494 0.598068 0.750000 Ge\n0.333333 0.666667 0.750000 Ge\n0.000000 0.000000 0.250000 Ge\n0.666667 0.333333 0.250000 Ge\n0.331426 0.401932 0.250000 Ge\n0.070506 0.668574 0.250000 Ge\n0.598068 0.929494 0.250000 Ge\n",
"nsites": 16,
"nelements": 2,
"elements": [
"Tb",
"Ge"
],
"chemical_system": "Ge-Tb",
"density": 7.975263306267694,
"density_atomic": 0.045742407293640854,
"volume": 349.7848265240805,
"volume_molar": 13.165334131501213,
"formula_full": "Tb6 Ge10",
"formula_reduced": "Tb3Ge5",
"formula_anonymous": "A3B5",
"energy": -85.6185714,
"energy_per_atom": -5.3511607125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -85.6185714,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0016879,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:21.684000Z",
"spacegroup": 190
}
]
}