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{
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"results": [
{
"id": "mp-1103415",
"created_at": "2022-09-04T14:45:14.151321Z",
"structure_string": "Sm3 Cu4 Ge4\n1.0\n-2.148788 3.350715 7.110663\n2.148788 -3.350715 7.110663\n2.148788 3.350715 -7.110663\nSm Cu Ge\n3 4 4\ndirect\n0.500000 0.000000 0.500000 Sm\n0.868562 0.868562 0.000000 Sm\n0.131438 0.131438 0.000000 Sm\n0.479664 0.668326 0.811338 Cu\n0.856988 0.668326 0.188662 Cu\n0.143012 0.331674 0.811338 Cu\n0.520336 0.331674 0.188662 Cu\n0.284699 0.784699 0.500000 Ge\n0.715301 0.215301 0.500000 Ge\n0.809721 0.500000 0.309721 Ge\n0.190279 0.500000 0.690279 Ge\n",
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{
"id": "mp-1218469",
"created_at": "2022-09-04T14:45:14.147464Z",
"structure_string": "Sr10 Mn2 Fe8 O20\n1.0\n4.080349 0.000519 -3.468203\n-4.080882 0.000254 -3.468803\n0.000405 20.484820 -3.470736\nSr Mn Fe O\n10 2 8 20\ndirect\n0.250017 0.749657 0.499895 Sr\n0.749886 0.249496 0.499900 Sr\n0.447645 0.947678 0.104199 Sr\n0.947617 0.447776 0.104200 Sr\n0.052179 0.552529 0.895935 Sr\n0.552257 0.052442 0.895940 Sr\n0.348715 0.848756 0.301457 Sr\n0.848824 0.348554 0.301458 Sr\n0.151320 0.651025 0.698437 Sr\n0.651169 0.151124 0.698438 Sr\n0.499469 0.499844 0.999949 Mn\n0.000086 0.000654 0.999860 Mn\n0.397770 0.397961 0.202882 Fe\n0.101522 0.101969 0.797757 Fe\n0.799402 0.799114 0.400482 Fe\n0.200830 0.200715 0.598949 Fe\n0.897896 0.897459 0.202853 Fe\n0.601939 0.602052 0.797706 Fe\n0.299228 0.299158 0.400520 Fe\n0.701051 0.700101 0.598899 Fe\n0.250075 0.249812 0.499789 O\n0.750084 0.749738 0.499781 O\n0.749453 0.249842 0.000009 O\n0.249459 0.749857 0.000008 O\n0.448544 0.448641 0.104239 O\n0.948615 0.948615 0.104249 O\n0.052582 0.053272 0.896218 O\n0.552543 0.553241 0.896258 O\n0.347985 0.348076 0.301548 O\n0.848094 0.847954 0.301549 O\n0.151926 0.151884 0.698366 O\n0.651952 0.651842 0.698363 O\n0.647351 0.147374 0.202236 O\n0.147374 0.647352 0.202233 O\n0.352362 0.852600 0.798001 O\n0.852368 0.352573 0.798004 O\n0.549824 0.049724 0.400383 O\n0.049827 0.549720 0.400384 O\n0.450401 0.949859 0.599329 O\n0.950357 0.449960 0.599337 O\n",
"nsites": 40,
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"elements": [
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],
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"density": 5.01956099604874,
"density_atomic": 0.06898239944216568,
"volume": 579.8580554382672,
"volume_molar": 8.729967076672823,
"formula_full": "Sr10 Mn2 Fe8 O20",
"formula_reduced": "Sr5Mn(Fe2O5)2",
"formula_anonymous": "AB4C5D10",
"energy": -294.31336763,
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"spacegroup": 47
},
{
"id": "mp-1027175",
"created_at": "2022-09-04T14:45:14.193527Z",
"structure_string": "Te2 Mo3 W1 Se2 S4\n1.0\n1.652726 -2.862606 0.000000\n1.652726 2.862606 0.000000\n0.000000 0.000000 37.649072\nTe Mo W Se S\n2 3 1 2 4\ndirect\n0.666667 0.333333 0.418791 Te\n0.666667 0.333333 0.520484 Te\n0.333333 0.666667 0.093929 Mo\n0.333333 0.666667 0.469641 Mo\n0.666667 0.333333 0.281782 Mo\n0.666667 0.333333 0.657579 W\n0.666667 0.333333 0.049234 Se\n0.666667 0.333333 0.138628 Se\n0.333333 0.666667 0.322325 S\n0.333333 0.666667 0.698319 S\n0.333333 0.666667 0.241227 S\n0.333333 0.666667 0.616809 S\n",
"nsites": 12,
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"elements": [
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],
"chemical_system": "Mo-S-Se-Te-W",
"density": 4.722032624330804,
"density_atomic": 0.03368484381291097,
"volume": 356.2433023780432,
"volume_molar": 17.877894264398492,
"formula_full": "Te2 Mo3 W1 Se2 S4",
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"formula_anonymous": "AB2C2D3E4",
"energy": -86.37938484,
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"spacegroup": 156
},
{
"id": "mp-1219271",
"created_at": "2022-09-04T14:45:17.587129Z",
"structure_string": "Sm2 Fe15 Co2\n1.0\n4.254374 4.837793 0.000000\n-4.254374 4.837793 0.000000\n0.000000 1.127306 6.324824\nSm Fe Co\n2 15 2\ndirect\n0.341344 0.341344 0.342281 Sm\n0.658796 0.658796 0.658373 Sm\n0.998950 0.705688 0.293462 Fe\n0.710700 0.290406 0.999988 Fe\n0.292315 0.001057 0.706809 Fe\n0.290406 0.710700 0.999988 Fe\n0.705688 0.998950 0.293462 Fe\n0.001057 0.292315 0.706809 Fe\n0.498972 0.001411 0.000087 Fe\n0.999595 0.999595 0.500363 Fe\n0.001411 0.498972 0.000087 Fe\n0.095589 0.095589 0.096488 Fe\n0.903617 0.903617 0.905255 Fe\n0.658137 0.658137 0.153965 Fe\n0.341280 0.841242 0.342301 Fe\n0.841242 0.341280 0.342301 Fe\n0.343665 0.343665 0.838982 Fe\n0.661065 0.156171 0.659498 Co\n0.156171 0.661065 0.659498 Co\n",
"nsites": 19,
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"elements": [
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],
"chemical_system": "Co-Fe-Sm",
"density": 8.012494077879564,
"density_atomic": 0.072978042941709,
"volume": 260.35228178393595,
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"formula_full": "Sm2 Fe15 Co2",
"formula_reduced": "Sm2Fe15Co2",
"formula_anonymous": "A2B2C15",
"energy": -150.78922659,
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"updated_at": "2021-11-28T01:36:55.438000Z",
"spacegroup": 8
},
{
"id": "mp-1233784",
"created_at": "2022-09-04T14:45:17.589221Z",
"structure_string": "Mg1 Co5 Sb1 O8\n1.0\n5.280997 -0.165363 3.030597\n1.601815 5.302738 3.033644\n-0.000448 0.003130 6.062021\nMg Co Sb O\n1 5 1 8\ndirect\n0.000000 0.500000 0.000000 Mg\n0.089617 0.034493 0.187957 Co\n0.500000 0.500000 0.500000 Co\n0.500000 0.500000 0.000000 Co\n0.500000 0.000000 0.500000 Co\n0.910383 0.965507 0.812043 Co\n0.000000 0.500000 0.500000 Sb\n0.211097 0.274915 0.266319 O\n0.277834 0.689518 0.266084 O\n0.211174 0.275168 0.748020 O\n0.719533 0.267962 0.256345 O\n0.280467 0.732038 0.743655 O\n0.722166 0.310482 0.733916 O\n0.788826 0.724832 0.251980 O\n0.788903 0.725085 0.733681 O\n",
"nsites": 15,
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"elements": [
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"O"
],
"chemical_system": "Co-Mg-O-Sb",
"density": 5.511882708038138,
"density_atomic": 0.08754652500006675,
"volume": 171.3374688485758,
"volume_molar": 6.8787890324549235,
"formula_full": "Mg1 Co5 Sb1 O8",
"formula_reduced": "MgCo5SbO8",
"formula_anonymous": "ABC5D8",
"energy": -101.93292694,
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"spacegroup": 12
},
{
"id": "mp-1221638",
"created_at": "2022-09-04T14:45:17.594911Z",
"structure_string": "Mn1 Cr3 Te4\n1.0\n4.145371 0.000000 0.000000\n0.000000 6.172835 0.000000\n0.000000 0.000580 7.178466\nMn Cr Te\n1 3 4\ndirect\n0.000000 0.500000 0.000000 Mn\n0.500000 0.500000 0.500000 Cr\n0.000000 0.000000 0.000000 Cr\n0.500000 0.000000 0.500000 Cr\n0.500000 0.754663 0.168137 Te\n0.000000 0.751193 0.665167 Te\n0.000000 0.248807 0.334833 Te\n0.500000 0.245337 0.831863 Te\n",
"nsites": 8,
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"elements": [
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],
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"density": 6.520804362253473,
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"volume": 183.68754974062043,
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"formula_full": "Mn1 Cr3 Te4",
"formula_reduced": "MnCr3Te4",
"formula_anonymous": "AB3C4",
"energy": -52.77524649,
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"spacegroup": 10
},
{
"id": "mp-1224485",
"created_at": "2022-09-04T14:45:14.144905Z",
"structure_string": "Hf8 Se12\n1.0\n3.219621 5.580188 0.000000\n-3.219621 5.580188 0.000000\n0.000000 3.721626 12.673450\nHf Se\n8 12\ndirect\n0.255884 0.087738 0.231564 Hf\n0.087738 0.255884 0.731564 Hf\n0.166923 0.999309 0.498631 Hf\n0.832314 0.668857 0.498388 Hf\n0.502482 0.333989 0.498581 Hf\n0.333989 0.502482 0.998581 Hf\n0.999309 0.166923 0.998631 Hf\n0.668857 0.832314 0.998388 Hf\n0.378639 0.210583 0.869903 Se\n0.709906 0.546969 0.866763 Se\n0.045067 0.875988 0.866618 Se\n0.546969 0.709906 0.366763 Se\n0.875988 0.045067 0.366618 Se\n0.210583 0.378639 0.369903 Se\n0.291741 0.775936 0.128268 Se\n0.636440 0.124602 0.127769 Se\n0.944472 0.471709 0.127998 Se\n0.124602 0.636440 0.627769 Se\n0.471709 0.944472 0.627998 Se\n0.775936 0.291741 0.628268 Se\n",
"nsites": 20,
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{
"id": "mp-1028020",
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"structure_string": "Mg14 Zn1 W1\n1.0\n6.244320 0.006386 0.000000\n-3.116629 5.398160 0.000000\n0.000000 0.000000 9.956775\nMg Zn W\n14 1 1\ndirect\n0.168237 0.334118 0.625000 Mg\n0.167356 0.833677 0.625000 Mg\n0.667581 0.335539 0.125000 Mg\n0.665319 0.333533 0.625000 Mg\n0.667581 0.832041 0.125000 Mg\n0.665319 0.831785 0.625000 Mg\n0.326172 0.158718 0.361217 Mg\n0.326172 0.158718 0.888783 Mg\n0.326172 0.667455 0.361217 Mg\n0.326172 0.667455 0.888783 Mg\n0.837851 0.168926 0.370797 Mg\n0.837851 0.168926 0.879203 Mg\n0.844436 0.672218 0.367068 Mg\n0.844436 0.672218 0.882932 Mg\n0.165440 0.332719 0.125000 Zn\n0.163908 0.831953 0.125000 W\n",
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{
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"structure_string": "Ta4 N5\n1.0\n-3.449246 3.449246 2.147232\n3.449246 -3.449246 2.147232\n3.449246 3.449246 -2.147232\nTa N\n4 5\ndirect\n0.216211 0.394907 0.611117 Ta\n0.605093 0.216211 0.821304 Ta\n0.394907 0.783789 0.178696 Ta\n0.783789 0.605093 0.388883 Ta\n0.500000 0.500000 0.000000 N\n0.091587 0.692816 0.784403 N\n0.307184 0.091587 0.398771 N\n0.692816 0.908413 0.601229 N\n0.908413 0.307184 0.215597 N\n",
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"elements": [
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"density": 12.89990701103647,
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"formula_full": "Ta4 N5",
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"energy": -100.71438434,
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{
"id": "mp-1095765",
"created_at": "2022-09-04T14:45:17.571688Z",
"structure_string": "Sr1 Li2 Tl1\n1.0\n-6.350709 6.527558 8.953587\n6.350709 -6.527558 8.953587\n6.350709 6.527558 -8.953587\nSr Li Tl\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Sr\n0.277853 0.000000 0.277853 Li\n0.722147 0.000000 0.722147 Li\n0.500000 0.000000 0.500000 Tl\n",
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{
"id": "mp-1041270",
"created_at": "2022-09-04T14:45:14.142950Z",
"structure_string": "Sb8 O18\n1.0\n3.887786 0.000000 0.000000\n0.000000 9.908484 0.000000\n0.000000 0.060724 10.039483\nSb O\n8 18\ndirect\n0.500000 0.472077 0.838062 Sb\n0.500000 0.160227 0.989421 Sb\n0.500000 0.664980 0.473269 Sb\n0.500000 0.963775 0.342861 Sb\n0.500000 0.036225 0.657139 Sb\n0.500000 0.839773 0.010579 Sb\n0.500000 0.527923 0.161938 Sb\n0.500000 0.335020 0.526731 Sb\n0.500000 0.244000 0.711954 O\n0.500000 0.756000 0.288046 O\n0.000000 0.327609 0.504913 O\n0.000000 0.534646 0.180452 O\n0.000000 0.989971 0.327813 O\n0.000000 0.175961 0.970251 O\n0.000000 0.672391 0.495087 O\n0.000000 0.465354 0.819548 O\n0.000000 0.010029 0.672187 O\n0.000000 0.824039 0.029749 O\n0.500000 0.980837 0.863537 O\n0.500000 0.873329 0.530664 O\n0.500000 0.629609 0.969541 O\n0.500000 0.522483 0.629571 O\n0.500000 0.477517 0.370429 O\n0.500000 0.126671 0.469336 O\n0.500000 0.370391 0.030459 O\n0.500000 0.019163 0.136463 O\n",
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"is_stable": null,
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"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -150.39873728,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0011226,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:54.354000Z",
"spacegroup": 10
},
{
"id": "mp-1206680",
"created_at": "2022-09-04T14:45:14.141471Z",
"structure_string": "Li2 Sn1 Pd1\n1.0\n0.000000 3.150238 3.150238\n3.150238 0.000000 3.150238\n3.150238 3.150238 0.000000\nLi Sn Pd\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Li\n0.750000 0.750000 0.750000 Li\n0.500000 0.500000 0.500000 Sn\n0.000000 0.000000 0.000000 Pd\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Li",
"Sn",
"Pd"
],
"chemical_system": "Li-Pd-Sn",
"density": 6.347587701922094,
"density_atomic": 0.06397346851309538,
"volume": 62.52592040059856,
"volume_molar": 9.413497345024002,
"formula_full": "Li2 Sn1 Pd1",
"formula_reduced": "Li2SnPd",
"formula_anonymous": "ABC2",
"energy": -14.87415886,
"energy_per_atom": -3.718539715,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -14.87415886,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0005365,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:57.949000Z",
"spacegroup": 225
}
]
}