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{
"id": "mp-1224932",
"created_at": "2022-09-04T14:41:58.419235Z",
"structure_string": "Ga2 Fe6 C1\n1.0\n3.776892 0.000000 0.000000\n0.000000 3.776892 0.000000\n0.000000 0.000000 7.123494\nGa Fe C\n2 6 1\ndirect\n0.000000 0.000000 0.747284 Ga\n0.000000 0.000000 0.252716 Ga\n0.500000 0.500000 0.730317 Fe\n0.500000 0.500000 0.269683 Fe\n0.500000 0.000000 0.000000 Fe\n0.500000 0.000000 0.500000 Fe\n0.000000 0.500000 0.000000 Fe\n0.000000 0.500000 0.500000 Fe\n0.500000 0.500000 0.000000 C\n",
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{
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},
{
"id": "mp-1326531",
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"structure_string": "Li5 V3 Fe2 O10\n1.0\n5.105577 0.000000 0.000000\n-0.974596 5.150881 0.000000\n-1.689800 -2.834861 7.220747\nLi V Fe O\n5 3 2 10\ndirect\n0.791473 0.511536 0.414195 Li\n0.614112 0.506348 0.775590 Li\n0.000000 0.000000 0.500000 Li\n0.385888 0.493652 0.224410 Li\n0.208527 0.488464 0.585805 Li\n0.805533 0.003387 0.894402 V\n0.194467 0.996613 0.105598 V\n0.000000 0.500000 0.000000 V\n0.419753 0.000432 0.672771 Fe\n0.580247 0.999568 0.327229 Fe\n0.190546 0.243832 0.865772 O\n0.384889 0.771970 0.955483 O\n0.596423 0.749920 0.549890 O\n0.004235 0.243831 0.228859 O\n0.793323 0.220149 0.674717 O\n0.206677 0.779851 0.325283 O\n0.995765 0.756169 0.771141 O\n0.403577 0.250080 0.450110 O\n0.615111 0.228030 0.044517 O\n0.809454 0.756168 0.134228 O\n",
"nsites": 20,
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"elements": [
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"formula_full": "Li5 V3 Fe2 O10",
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"updated_at": "2021-11-28T01:35:33.142000Z",
"spacegroup": 2
},
{
"id": "mp-1188783",
"created_at": "2022-09-04T14:41:58.436469Z",
"structure_string": "Pu2 B8 Ir8\n1.0\n0.000000 0.000000 3.936418\n7.678064 0.000000 0.000000\n0.000000 7.678064 0.000000\nPu B Ir\n2 8 8\ndirect\n0.250000 0.250000 0.250000 Pu\n0.750000 0.750000 0.750000 Pu\n0.362568 0.906258 0.024385 B\n0.362568 0.593742 0.475615 B\n0.862568 0.524385 0.093742 B\n0.862568 0.975615 0.406258 B\n0.637432 0.093742 0.975615 B\n0.637432 0.406258 0.524385 B\n0.137432 0.475615 0.906258 B\n0.137432 0.024385 0.593742 B\n0.137742 0.411784 0.641075 Ir\n0.137742 0.088216 0.858925 Ir\n0.637742 0.141075 0.588216 Ir\n0.637742 0.358925 0.911784 Ir\n0.862258 0.588216 0.358925 Ir\n0.862258 0.911784 0.141075 Ir\n0.362258 0.858925 0.411784 Ir\n0.362258 0.641075 0.088216 Ir\n",
"nsites": 18,
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"density": 15.114173584431807,
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"formula_full": "Pu2 B8 Ir8",
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"formula_anonymous": "AB4C4",
"energy": -157.18654121,
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"spacegroup": 86
},
{
"id": "mp-10128",
"created_at": "2022-09-04T14:41:58.444404Z",
"structure_string": "Th2 Ge4\n1.0\n-2.034531 2.034531 8.402941\n2.034531 -2.034531 8.402941\n2.034531 2.034531 -8.402941\nTh Ge\n2 4\ndirect\n0.500000 0.500000 0.000000 Th\n0.250000 0.750000 0.500000 Th\n0.829909 0.329909 0.500000 Ge\n0.079909 0.079909 0.000000 Ge\n0.670091 0.170091 0.500000 Ge\n0.920091 0.920091 0.000000 Ge\n",
"nsites": 6,
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"elements": [
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"density": 9.006721983652044,
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"volume": 139.1297256207011,
"volume_molar": 13.964313193134005,
"formula_full": "Th2 Ge4",
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"formula_anonymous": "AB2",
"energy": -36.44560446,
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"updated_at": "2021-11-28T01:35:37.136000Z",
"spacegroup": 141
},
{
"id": "mp-1018703",
"created_at": "2022-09-04T14:41:58.452691Z",
"structure_string": "Eu2 Zn2 Ge2\n1.0\n2.218586 -3.842704 0.000000\n2.218586 3.842704 0.000000\n0.000000 0.000000 8.485548\nEu Zn Ge\n2 2 2\ndirect\n0.000000 0.000000 0.750865 Eu\n0.000000 0.000000 0.249135 Eu\n0.666667 0.333333 0.000000 Zn\n0.333333 0.666667 0.000000 Zn\n0.666667 0.333333 0.500000 Ge\n0.333333 0.666667 0.500000 Ge\n",
"nsites": 6,
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"elements": [
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"density": 6.656921999559609,
"density_atomic": 0.04146943894605673,
"volume": 144.68486076710067,
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"formula_full": "Eu2 Zn2 Ge2",
"formula_reduced": "EuZnGe",
"formula_anonymous": "ABC",
"energy": -34.613685,
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"updated_at": "2021-11-28T01:35:31.569000Z",
"spacegroup": 191
},
{
"id": "mp-754845",
"created_at": "2022-09-04T14:41:58.465396Z",
"structure_string": "La3 Ti2 N3 O4\n1.0\n-1.953208 2.001701 10.378735\n1.953208 -2.001701 10.378735\n1.953208 2.001701 -10.378735\nLa Ti N O\n3 2 3 4\ndirect\n0.500000 0.500000 0.000000 La\n0.681991 0.681991 0.000000 La\n0.318009 0.318009 0.000000 La\n0.906755 0.906755 0.000000 Ti\n0.093245 0.093245 0.000000 Ti\n0.000000 0.000000 0.000000 N\n0.398630 0.898630 0.500000 N\n0.601370 0.101370 0.500000 N\n0.102484 0.602484 0.500000 O\n0.795034 0.795034 0.000000 O\n0.204966 0.204966 0.000000 O\n0.897516 0.397516 0.500000 O\n",
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"N",
"O"
],
"chemical_system": "La-N-O-Ti",
"density": 6.327239785811961,
"density_atomic": 0.07393143415384759,
"volume": 162.31255537432975,
"volume_molar": 8.145575463162569,
"formula_full": "La3 Ti2 N3 O4",
"formula_reduced": "La3Ti2N3O4",
"formula_anonymous": "A2B3C3D4",
"energy": -109.07830188,
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"updated_at": "2021-11-28T01:35:35.416000Z",
"spacegroup": 71
},
{
"id": "mp-555909",
"created_at": "2022-09-04T14:41:58.466282Z",
"structure_string": "Tb5 Se2 Cl3 O10\n1.0\n2.754974 6.141194 0.000000\n-2.754974 6.141194 0.000000\n0.000000 0.171402 9.906182\nTb Se Cl O\n5 2 3 10\ndirect\n0.786295 0.786295 0.103217 Tb\n0.098721 0.098721 0.234297 Tb\n0.901279 0.901279 0.765703 Tb\n0.500000 0.500000 0.000000 Tb\n0.213705 0.213705 0.896783 Tb\n0.592390 0.592390 0.683859 Se\n0.407610 0.407610 0.316141 Se\n0.336584 0.336584 0.649525 Cl\n0.663416 0.663416 0.350475 Cl\n0.000000 0.000000 0.500000 Cl\n0.610006 0.101612 0.941172 O\n0.205558 0.683055 0.204180 O\n0.683055 0.205558 0.204180 O\n0.898388 0.389994 0.058828 O\n0.316945 0.794442 0.795820 O\n0.389994 0.898388 0.058828 O\n0.794442 0.316945 0.795820 O\n0.273360 0.273360 0.284100 O\n0.726640 0.726640 0.715900 O\n0.101612 0.610006 0.941172 O\n",
"nsites": 20,
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"elements": [
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],
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"volume": 335.202014430963,
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"formula_full": "Tb5 Se2 Cl3 O10",
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"updated_at": "2021-11-28T01:35:31.415000Z",
"spacegroup": 12
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{
"id": "mp-1326455",
"created_at": "2022-09-04T14:41:58.432927Z",
"structure_string": "Zn4 Cu4 As4 O20\n1.0\n5.875448 0.000000 0.000000\n0.000000 7.770980 0.000000\n0.000000 0.000000 8.813009\nZn Cu As O\n4 4 4 20\ndirect\n0.051515 0.808262 0.694512 Zn\n0.448485 0.191738 0.194512 Zn\n0.948485 0.308262 0.805488 Zn\n0.551515 0.691738 0.305488 Zn\n0.253219 0.750594 0.003598 Cu\n0.246781 0.249406 0.503598 Cu\n0.746781 0.250594 0.496402 Cu\n0.753219 0.749406 0.996402 Cu\n0.475338 0.094622 0.842448 As\n0.024662 0.905378 0.342448 As\n0.524662 0.594622 0.657552 As\n0.975338 0.405378 0.157552 As\n0.502784 0.893648 0.937160 O\n0.997216 0.106352 0.437160 O\n0.497216 0.393648 0.562840 O\n0.002784 0.606352 0.062840 O\n0.442311 0.245220 0.981077 O\n0.057689 0.754780 0.481077 O\n0.557689 0.745220 0.518923 O\n0.942311 0.254780 0.018923 O\n0.719473 0.119902 0.738670 O\n0.780527 0.880098 0.238670 O\n0.280527 0.619902 0.761330 O\n0.219473 0.380098 0.261330 O\n0.238431 0.079007 0.727970 O\n0.261569 0.920993 0.227970 O\n0.761569 0.579007 0.772030 O\n0.738431 0.420993 0.272030 O\n0.001715 0.862344 0.911310 O\n0.498285 0.137656 0.411310 O\n0.998285 0.362344 0.588690 O\n0.501715 0.637656 0.088690 O\n",
"nsites": 32,
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],
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"density": 4.685900929341822,
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"volume": 402.3842670891395,
"volume_molar": 7.572545925063229,
"formula_full": "Zn4 Cu4 As4 O20",
"formula_reduced": "ZnCuAsO5",
"formula_anonymous": "ABCD5",
"energy": -182.89738018,
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"spacegroup": 19
},
{
"id": "mp-1217146",
"created_at": "2022-09-04T14:41:58.432677Z",
"structure_string": "Ti2 V1 Se4\n1.0\n1.754088 6.766764 0.000000\n-1.754088 6.766764 0.000000\n0.000000 2.919778 5.693089\nTi V Se\n2 1 4\ndirect\n0.000102 0.000102 0.999185 Ti\n0.252730 0.252730 0.699425 Ti\n0.747301 0.747301 0.300434 V\n0.111309 0.111309 0.547141 Se\n0.890051 0.890051 0.446280 Se\n0.362298 0.362298 0.974665 Se\n0.636209 0.636209 0.032871 Se\n",
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"elements": [
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"volume": 135.14823443352412,
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"formula_full": "Ti2 V1 Se4",
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{
"id": "mp-1174318",
"created_at": "2022-09-04T14:41:58.448734Z",
"structure_string": "Li8 Mn2 Co4 O14\n1.0\n1.440395 15.032759 0.000000\n-1.440395 15.032759 0.000000\n0.000000 0.603259 5.869602\nLi Mn Co O\n8 2 4 14\ndirect\n0.576583 0.576583 0.217526 Li\n0.710716 0.710716 0.640427 Li\n0.852612 0.852612 0.075468 Li\n0.145382 0.145382 0.927604 Li\n0.283255 0.283255 0.353821 Li\n0.427023 0.427023 0.783228 Li\n0.004581 0.004581 0.500878 Li\n0.143376 0.143376 0.426286 Li\n0.002332 0.002332 0.993771 Mn\n0.427926 0.427926 0.291297 Mn\n0.283908 0.283908 0.866902 Co\n0.580774 0.580774 0.695611 Co\n0.707067 0.707067 0.153544 Co\n0.853442 0.853442 0.572736 Co\n0.502902 0.502902 0.215897 O\n0.639901 0.639901 0.685446 O\n0.785194 0.785194 0.096089 O\n0.065717 0.065717 0.941777 O\n0.214366 0.214366 0.367187 O\n0.356780 0.356780 0.806332 O\n0.928404 0.928404 0.516357 O\n0.646659 0.646659 0.173062 O\n0.786303 0.786303 0.621806 O\n0.933854 0.933854 0.058918 O\n0.216227 0.216227 0.917204 O\n0.355971 0.355971 0.339206 O\n0.497917 0.497917 0.778035 O\n0.070828 0.070828 0.483583 O\n",
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"volume": 254.19028608743452,
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"formula_full": "Li8 Mn2 Co4 O14",
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{
"id": "mp-29929",
"created_at": "2022-09-04T14:41:58.453720Z",
"structure_string": "Na1 Li5 N2\n1.0\n3.703814 0.000000 0.000000\n0.000000 3.703814 0.000000\n0.000000 0.000000 5.231814\nNa Li N\n1 5 2\ndirect\n0.500000 0.500000 0.500000 Na\n0.500000 0.000000 0.243366 Li\n0.000000 0.500000 0.243366 Li\n0.500000 0.000000 0.756634 Li\n0.000000 0.500000 0.756634 Li\n0.000000 0.000000 0.000000 Li\n0.500000 0.500000 0.000000 N\n0.000000 0.000000 0.500000 N\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Na",
"Li",
"N"
],
"chemical_system": "Li-N-Na",
"density": 1.9829907237458866,
"density_atomic": 0.11146521381676956,
"volume": 71.771270390695,
"volume_molar": 5.402708660209818,
"formula_full": "Na1 Li5 N2",
"formula_reduced": "NaLi5N2",
"formula_anonymous": "AB2C5",
"energy": -28.76374674,
"energy_per_atom": -3.5954683425,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -28.04174674,
"band_gap": 2.6507,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004232,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:32.277000Z",
"spacegroup": 123
}
]
}