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{
"id": "mp-1186664",
"created_at": "2022-09-04T14:42:55.284527Z",
"structure_string": "Pu1 Au3\n1.0\n0.000000 3.468827 3.468827\n3.468827 0.000000 3.468827\n3.468827 3.468827 0.000000\nPu Au\n1 3\ndirect\n0.000000 0.000000 0.000000 Pu\n0.250000 0.250000 0.250000 Au\n0.750000 0.750000 0.750000 Au\n0.500000 0.500000 0.500000 Au\n",
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{
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"spacegroup": 11
},
{
"id": "mp-1025482",
"created_at": "2022-09-04T14:42:55.292130Z",
"structure_string": "Dy2 Te6\n1.0\n2.003594 -14.212744 0.000000\n2.003594 14.212744 0.000000\n0.000000 0.000000 4.614910\nDy Te\n2 6\ndirect\n0.948962 0.051038 0.250000 Dy\n0.051038 0.948962 0.750000 Dy\n0.836572 0.163428 0.250000 Te\n0.163428 0.836572 0.750000 Te\n0.686199 0.313801 0.250000 Te\n0.313801 0.686199 0.750000 Te\n0.551951 0.448049 0.250000 Te\n0.448049 0.551951 0.750000 Te\n",
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"volume": 262.83360241352096,
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"formula_full": "Dy2 Te6",
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"formula_anonymous": "AB3",
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"updated_at": "2021-11-28T01:36:01.404000Z",
"spacegroup": 63
},
{
"id": "mp-1147586",
"created_at": "2022-09-04T14:42:55.296244Z",
"structure_string": "Sr1 Cu2 Ge1 S4\n1.0\n-3.160078 3.160078 4.137967\n3.160078 -3.160078 4.137967\n3.160078 3.160078 -4.137967\nSr Cu Ge S\n1 2 1 4\ndirect\n0.000000 0.000000 0.000000 Sr\n0.250000 0.750000 0.500000 Cu\n0.750000 0.250000 0.500000 Cu\n0.500000 0.500000 0.000000 Ge\n0.537562 0.137645 0.000000 S\n0.137645 0.537562 0.000000 S\n0.862355 0.862355 0.399917 S\n0.462438 0.462438 0.600083 S\n",
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"formula_full": "Sr1 Cu2 Ge1 S4",
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},
{
"id": "mp-765411",
"created_at": "2022-09-04T14:42:55.300118Z",
"structure_string": "Li12 Cr4 Si4 O20\n1.0\n-4.314655 -2.499245 0.018111\n0.017127 3.266259 4.768704\n-7.098811 9.039082 -4.833466\nLi Cr Si O\n12 4 4 20\ndirect\n0.500002 0.099996 0.099990 Li\n0.999990 0.600000 0.599997 Li\n0.500016 0.599999 0.100015 Li\n0.999999 0.099972 0.600008 Li\n0.502887 0.303622 0.298955 Li\n0.002889 0.803474 0.798948 Li\n0.997090 0.396526 0.401039 Li\n0.497135 0.896390 0.901033 Li\n0.021174 0.209386 0.191778 Li\n0.521187 0.709368 0.691780 Li\n0.978840 0.990602 0.008209 Li\n0.478844 0.490660 0.508185 Li\n0.000804 0.297430 0.798592 Cr\n0.999245 0.902583 0.401421 Cr\n0.500629 0.797676 0.298573 Cr\n0.499062 0.402453 0.901471 Cr\n0.999908 0.694987 0.195883 Si\n0.499984 0.195051 0.695882 Si\n0.000064 0.504929 0.004137 Si\n0.499915 0.004945 0.504160 Si\n0.773226 0.875748 0.161618 O\n0.273315 0.375692 0.661629 O\n0.226769 0.324267 0.038386 O\n0.726717 0.824303 0.538349 O\n0.274432 0.171693 0.453046 O\n0.774415 0.671621 0.953040 O\n0.225534 0.528454 0.246948 O\n0.725625 0.028359 0.746935 O\n0.795244 0.430637 0.141156 O\n0.295230 0.930699 0.641164 O\n0.204743 0.769275 0.058820 O\n0.704740 0.269313 0.558822 O\n0.268144 0.732842 0.454172 O\n0.768172 0.232767 0.954189 O\n0.231862 0.967293 0.245813 O\n0.732023 0.467117 0.745839 O\n0.724777 0.083875 0.368198 O\n0.224861 0.583846 0.868213 O\n0.775207 0.616186 0.331798 O\n0.275301 0.115963 0.831809 O\n",
"nsites": 40,
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"elements": [
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"Si",
"O"
],
"chemical_system": "Cr-Li-O-Si",
"density": 3.5453157271782088,
"density_atomic": 0.11802212006464936,
"volume": 338.9195176132158,
"volume_molar": 5.102552603445211,
"formula_full": "Li12 Cr4 Si4 O20",
"formula_reduced": "Li3CrSiO5",
"formula_anonymous": "ABC3D5",
"energy": -286.78200955,
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"updated_at": "2021-11-28T01:36:07.358000Z",
"spacegroup": 2
},
{
"id": "mp-867223",
"created_at": "2022-09-04T14:42:55.302069Z",
"structure_string": "Li1 Ga2 Ni1\n1.0\n0.000000 2.964941 2.964941\n2.964941 0.000000 2.964941\n2.964941 2.964941 0.000000\nLi Ga Ni\n1 2 1\ndirect\n0.500000 0.500000 0.500000 Li\n0.250000 0.250000 0.250000 Ga\n0.750000 0.750000 0.750000 Ga\n0.000000 0.000000 0.000000 Ni\n",
"nsites": 4,
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"elements": [
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],
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"formula_full": "Li1 Ga2 Ni1",
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"formula_anonymous": "ABC2",
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"spacegroup": 225
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{
"id": "mp-998151",
"created_at": "2022-09-04T14:42:55.303551Z",
"structure_string": "Ca1 Tl1 Cl3\n1.0\n3.819225 3.817633 0.000000\n-3.819225 3.817633 0.000000\n0.000000 0.001788 5.397680\nCa Tl Cl\n1 1 3\ndirect\n0.505417 0.505417 0.484648 Ca\n0.007814 0.007814 0.002696 Tl\n0.503313 0.004760 0.481743 Cl\n0.492979 0.492979 0.984635 Cl\n0.004760 0.503313 0.481743 Cl\n",
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"elements": [
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],
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"spacegroup": 8
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{
"id": "mp-1214827",
"created_at": "2022-09-04T14:42:55.396846Z",
"structure_string": "Ba28 Sn12 Te12 Se40\n1.0\n9.513341 0.000000 0.000000\n0.000000 13.168974 0.000000\n0.000000 0.000000 25.645830\nBa Sn Te Se\n28 12 12 40\ndirect\n0.383854 0.307394 0.532434 Ba\n0.616146 0.692606 0.467566 Ba\n0.883854 0.192606 0.467566 Ba\n0.616146 0.692606 0.032434 Ba\n0.116146 0.807394 0.532434 Ba\n0.383854 0.307394 0.967566 Ba\n0.116146 0.807394 0.967566 Ba\n0.883854 0.192606 0.032434 Ba\n0.413869 0.020630 0.658929 Ba\n0.586131 0.979370 0.341071 Ba\n0.913869 0.479370 0.341071 Ba\n0.586131 0.979370 0.158929 Ba\n0.086131 0.520630 0.658929 Ba\n0.413869 0.020630 0.841071 Ba\n0.086131 0.520630 0.841071 Ba\n0.913869 0.479370 0.158929 Ba\n0.102096 0.138451 0.250000 Ba\n0.897904 0.861549 0.750000 Ba\n0.602096 0.361549 0.750000 Ba\n0.397904 0.638451 0.250000 Ba\n0.409824 0.341419 0.152611 Ba\n0.590176 0.658581 0.847389 Ba\n0.909824 0.158581 0.847389 Ba\n0.590176 0.658581 0.652611 Ba\n0.090176 0.841419 0.152611 Ba\n0.409824 0.341419 0.347389 Ba\n0.090176 0.841419 0.347389 Ba\n0.909824 0.158581 0.652611 Ba\n0.696082 0.260282 0.250000 Sn\n0.303918 0.739718 0.750000 Sn\n0.196082 0.239718 0.750000 Sn\n0.803918 0.760282 0.250000 Sn\n0.300675 0.045981 0.054236 Sn\n0.699325 0.954019 0.945764 Sn\n0.800675 0.454019 0.945764 Sn\n0.699325 0.954019 0.554236 Sn\n0.199325 0.545981 0.054236 Sn\n0.300675 0.045981 0.445764 Sn\n0.199325 0.545981 0.445764 Sn\n0.800675 0.454019 0.554236 Sn\n0.180149 0.077758 0.543548 Te\n0.819851 0.922242 0.456452 Te\n0.680149 0.422242 0.456452 Te\n0.819851 0.922242 0.043548 Te\n0.319851 0.577758 0.543548 Te\n0.180149 0.077758 0.956452 Te\n0.319851 0.577758 0.956452 Te\n0.680149 0.422242 0.043548 Te\n0.173593 0.399593 0.250000 Te\n0.826407 0.600407 0.750000 Te\n0.673593 0.100407 0.750000 Te\n0.326407 0.899593 0.250000 Te\n0.331267 0.280055 0.668040 Se\n0.668733 0.719945 0.331960 Se\n0.831267 0.219945 0.331960 Se\n0.668733 0.719945 0.168039 Se\n0.168733 0.780055 0.668040 Se\n0.331267 0.280055 0.831960 Se\n0.168733 0.780055 0.831960 Se\n0.831267 0.219945 0.168039 Se\n0.112498 0.092172 0.121553 Se\n0.887502 0.907828 0.878447 Se\n0.612498 0.407828 0.878447 Se\n0.887502 0.907828 0.621553 Se\n0.387502 0.592172 0.121553 Se\n0.112498 0.092172 0.378447 Se\n0.387502 0.592172 0.378447 Se\n0.612498 0.407828 0.621553 Se\n0.647153 0.453108 0.250000 Se\n0.352847 0.546892 0.750000 Se\n0.147153 0.046892 0.750000 Se\n0.852847 0.953108 0.250000 Se\n0.468468 0.155175 0.250000 Se\n0.531532 0.844825 0.750000 Se\n0.968468 0.344825 0.750000 Se\n0.031532 0.655175 0.250000 Se\n0.511913 0.161703 0.070980 Se\n0.488087 0.838297 0.929020 Se\n0.011913 0.338297 0.929020 Se\n0.488087 0.838297 0.570980 Se\n0.988087 0.661703 0.070980 Se\n0.511913 0.161703 0.429020 Se\n0.988087 0.661703 0.429020 Se\n0.011913 0.338297 0.570980 Se\n0.145676 0.358203 0.072836 Se\n0.854324 0.641797 0.927164 Se\n0.645676 0.141797 0.927164 Se\n0.854324 0.641797 0.572836 Se\n0.354324 0.858203 0.072836 Se\n0.145676 0.358203 0.427164 Se\n0.354324 0.858203 0.427164 Se\n0.645676 0.141797 0.572836 Se\n",
"nsites": 92,
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},
{
"id": "mp-1215859",
"created_at": "2022-09-04T14:42:55.316053Z",
"structure_string": "Yb3 Y1 Si4 O14\n1.0\n4.862561 0.000000 0.000000\n0.704725 5.707092 0.000000\n2.097361 2.214696 10.884769\nYb Y Si O\n3 1 4 14\ndirect\n0.998490 0.960871 0.346561 Yb\n0.998150 0.039694 0.653285 Yb\n0.000825 0.539893 0.153405 Yb\n0.000640 0.461056 0.846257 Y\n0.399373 0.891097 0.890777 Si\n0.406791 0.391679 0.391968 Si\n0.596327 0.609192 0.610110 Si\n0.600574 0.108525 0.107094 Si\n0.495655 0.997281 0.001140 O\n0.504602 0.496209 0.501282 O\n0.219610 0.107909 0.811504 O\n0.219480 0.599091 0.311467 O\n0.217284 0.661846 0.952551 O\n0.221012 0.166347 0.455032 O\n0.781672 0.401720 0.692755 O\n0.780662 0.899825 0.189781 O\n0.774336 0.837642 0.544736 O\n0.784154 0.334153 0.039656 O\n0.705994 0.810691 0.814479 O\n0.706998 0.313615 0.311610 O\n0.290189 0.683973 0.688440 O\n0.297179 0.187691 0.186110 O\n",
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{
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Sr\n0.376076 0.878839 0.382747 Sr\n0.382747 0.376076 0.878839 Sr\n0.623924 0.378839 0.117253 Sr\n0.123924 0.121161 0.882747 Sr\n0.117253 0.623924 0.378839 Sr\n0.121161 0.882747 0.123924 Sr\n0.378839 0.117253 0.623924 Sr\n0.878839 0.382747 0.376076 Sr\n",
"nsites": 264,
"nelements": 3,
"elements": [
"O",
"Ga",
"Sr"
],
"chemical_system": "Ga-O-Sr",
"density": 4.581512626860275,
"density_atomic": 0.06090591844716197,
"volume": 4334.554124309435,
"volume_molar": 9.88761176834468,
"formula_full": "Sr72 Ga48 O144",
"formula_reduced": "Sr3(GaO3)2",
"formula_anonymous": "A2B3C6",
"energy": -1723.40184463,
"energy_per_atom": -6.528037290265151,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1624.47384463,
"band_gap": 3.5,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:54.516000Z",
"spacegroup": 205
}
]
}