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{
"id": "mp-1310833",
"created_at": "2022-09-04T14:42:02.335547Z",
"structure_string": "Li6 Mn4 Co2 O12\n1.0\n2.821190 -0.012444 0.494158\n0.093999 9.786808 -0.814056\n-2.767028 -0.086425 7.773323\nLi Mn Co O\n6 4 2 12\ndirect\n0.247237 0.246186 0.493965 Li\n0.752790 0.753821 0.506042 Li\n0.583314 0.244668 0.158065 Li\n0.077067 0.744503 0.157526 Li\n0.922966 0.255494 0.842472 Li\n0.416711 0.755331 0.841937 Li\n0.664003 0.995421 0.328107 Mn\n0.336037 0.004576 0.671890 Mn\n0.165847 0.494242 0.328258 Mn\n0.834102 0.505764 0.671742 Mn\n0.000021 0.999998 0.000000 Co\n0.499986 0.499998 0.000000 Co\n0.469290 0.112475 0.929134 O\n0.933468 0.622197 0.928931 O\n0.066524 0.377800 0.071070 O\n0.530751 0.887521 0.070864 O\n0.131855 0.112307 0.256354 O\n0.626365 0.606440 0.244655 O\n0.373539 0.393564 0.755342 O\n0.868189 0.887689 0.743644 O\n0.801782 0.119205 0.595205 O\n0.296317 0.617323 0.589650 O\n0.703574 0.382683 0.410351 O\n0.198267 0.880794 0.404797 O\n",
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{
"id": "mp-1391177",
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"structure_string": "Ca4 Sn2 N4\n1.0\n2.508972 5.413655 0.000000\n-2.508972 5.413655 0.000000\n0.000000 2.466581 6.336717\nCa Sn N\n4 2 4\ndirect\n0.332521 0.333881 0.581707 Ca\n0.666119 0.667479 0.418293 Ca\n0.988782 0.993116 0.741864 Ca\n0.006884 0.011218 0.258136 Ca\n0.676299 0.653468 0.908048 Sn\n0.346532 0.323701 0.091952 Sn\n0.823635 0.830681 0.592973 N\n0.169319 0.176365 0.407027 N\n0.491417 0.498639 0.222399 N\n0.501361 0.508583 0.777601 N\n",
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"elements": [
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"density_atomic": 0.058092397740003264,
"volume": 172.13956367846487,
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"formula_full": "Ca4 Sn2 N4",
"formula_reduced": "Ca2SnN2",
"formula_anonymous": "AB2C2",
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"is_theoretical": true,
"updated_at": "2021-11-28T01:35:42.898000Z",
"spacegroup": 5
},
{
"id": "mp-11082",
"created_at": "2022-09-04T14:42:02.342050Z",
"structure_string": "Ce3 Cd3 Au3\n1.0\n3.960060 -6.859026 0.000000\n3.960060 6.859026 0.000000\n0.000000 0.000000 4.062526\nCe Cd Au\n3 3 3\ndirect\n0.592989 0.592989 0.000000 Ce\n0.407011 0.000000 0.000000 Ce\n0.000000 0.407011 0.000000 Ce\n0.000000 0.742816 0.500000 Cd\n0.257184 0.257184 0.500000 Cd\n0.742816 0.000000 0.500000 Cd\n0.000000 0.000000 0.000000 Au\n0.333333 0.666667 0.500000 Au\n0.666667 0.333333 0.500000 Au\n",
"nsites": 9,
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"elements": [
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"density": 10.146201206112503,
"density_atomic": 0.04078046233200285,
"volume": 220.69391775720908,
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"formula_full": "Ce3 Cd3 Au3",
"formula_reduced": "CeCdAu",
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},
{
"id": "mp-989641",
"created_at": "2022-09-04T14:42:02.357572Z",
"structure_string": "La2 Os2 N6\n1.0\n4.766719 0.000000 0.000000\n0.000000 3.836983 0.000000\n0.000000 0.917647 7.351475\nLa Os N\n2 2 6\ndirect\n0.250000 0.919474 0.287207 La\n0.750000 0.080526 0.712793 La\n0.750000 0.483679 0.094029 Os\n0.250000 0.516321 0.905971 Os\n0.250000 0.538625 0.631605 N\n0.750000 0.461375 0.368395 N\n0.750000 0.985431 0.092785 N\n0.250000 0.297327 0.534752 N\n0.750000 0.702673 0.465248 N\n0.250000 0.014569 0.907215 N\n",
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"formula_full": "La2 Os2 N6",
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"formula_anonymous": "ABC3",
"energy": -88.23106173,
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},
{
"id": "mp-676878",
"created_at": "2022-09-04T14:42:02.361379Z",
"structure_string": "Yb4 Eu2 S8\n1.0\n-4.143017 4.143017 4.150691\n4.143017 -4.143017 4.150691\n4.143017 4.143017 -4.150691\nYb Eu S\n4 2 8\ndirect\n0.375000 0.000036 0.125036 Yb\n0.750036 0.625000 0.625036 Yb\n0.875000 0.249964 0.874964 Yb\n0.999964 0.125000 0.374964 Yb\n0.250000 0.750000 0.500000 Eu\n0.500000 0.500000 0.000000 Eu\n0.624792 0.874769 0.415240 S\n0.290471 0.375231 0.250023 S\n0.624769 0.874792 0.915240 S\n0.959552 0.709529 0.084760 S\n0.459529 0.209552 0.584760 S\n0.125231 0.540471 0.750023 S\n0.790448 0.375208 0.249977 S\n0.125208 0.040448 0.749977 S\n",
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"elements": [
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"density": 7.29878302272548,
"density_atomic": 0.04912631745656831,
"volume": 284.9796346403768,
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"formula_full": "Yb4 Eu2 S8",
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"energy": -87.36802804,
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"updated_at": "2021-11-28T01:35:42.948000Z",
"spacegroup": 122
},
{
"id": "mp-1219406",
"created_at": "2022-09-04T14:42:02.367281Z",
"structure_string": "Sc6 Si6 Mo4\n1.0\n3.863839 -6.503023 0.000000\n3.863839 6.503023 0.000000\n0.000000 0.000000 5.423457\nSc Si Mo\n6 6 4\ndirect\n0.000418 0.234750 0.500000 Sc\n0.234750 0.000418 0.500000 Sc\n0.669540 0.333901 0.246694 Sc\n0.333901 0.669540 0.246694 Sc\n0.333901 0.669540 0.753306 Sc\n0.669540 0.333901 0.753306 Sc\n0.620612 0.620612 0.000000 Si\n0.001684 0.379727 0.000000 Si\n0.379727 0.001684 0.000000 Si\n0.400405 0.400405 0.500000 Si\n0.992604 0.609886 0.500000 Si\n0.609886 0.992604 0.500000 Si\n0.278226 0.278226 0.000000 Mo\n0.999598 0.739329 0.000000 Mo\n0.739329 0.999598 0.000000 Mo\n0.735881 0.735881 0.500000 Mo\n",
"nsites": 16,
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"elements": [
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],
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"density": 5.008237115632467,
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"volume": 272.5464368633024,
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"formula_full": "Sc6 Si6 Mo4",
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"formula_anonymous": "A2B3C3",
"energy": -120.63507699,
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"updated_at": "2021-11-28T01:35:34.582000Z",
"spacegroup": 38
},
{
"id": "mp-684517",
"created_at": "2022-09-04T14:42:02.369672Z",
"structure_string": "Tb4 In20 Ni11\n1.0\n4.269569 0.001034 0.670525\n1.902723 11.165445 1.832485\n-0.001942 0.014852 13.963263\nTb In Ni\n4 20 11\ndirect\n0.117657 0.092527 0.667281 Tb\n0.767109 0.632645 0.825120 Tb\n0.874175 0.907164 0.331073 Tb\n0.227495 0.369175 0.174310 Tb\n0.117619 0.318454 0.449974 In\n0.750703 0.202315 0.290272 In\n0.613202 0.466399 0.310067 In\n0.934678 0.336498 0.790797 In\n0.060914 0.663379 0.211238 In\n0.990106 0.924634 0.094884 In\n0.602196 0.789908 0.008127 In\n0.539059 0.295762 0.622993 In\n0.013377 0.075364 0.903693 In\n0.455044 0.703412 0.377233 In\n0.886874 0.678342 0.551618 In\n0.243289 0.796902 0.708566 In\n0.199712 0.600843 0.996873 In\n0.699843 0.096139 0.497817 In\n0.627836 0.941061 0.803326 In\n0.399197 0.212236 0.991472 In\n0.369004 0.059457 0.195350 In\n0.384707 0.531305 0.692030 In\n0.796485 0.401648 0.003612 In\n0.292920 0.902658 0.501073 In\n0.137862 0.831651 0.896743 Ni\n0.974926 0.443945 0.601052 Ni\n0.251209 0.108616 0.382710 Ni\n0.343784 0.427728 0.880187 Ni\n0.509408 0.182315 0.805394 Ni\n0.741058 0.890590 0.616650 Ni\n0.492330 0.818137 0.195177 Ni\n0.651372 0.575361 0.121452 Ni\n0.863250 0.168740 0.103250 Ni\n0.497634 0.501885 0.501299 Ni\n0.022427 0.552422 0.400509 Ni\n",
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],
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{
"id": "mp-1147599",
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"structure_string": "La2 Cu1 N2 Cl2\n1.0\n3.881300 0.000000 -0.966316\n-0.240581 3.873836 -0.966316\n0.091404 0.097256 8.645096\nLa Cu N Cl\n2 1 2 2\ndirect\n0.401827 0.401827 0.803655 La\n0.598173 0.598173 0.196345 La\n0.000000 0.000000 0.000000 Cu\n0.500000 0.000000 0.000000 N\n0.000000 0.500000 0.000000 N\n0.184336 0.184336 0.368671 Cl\n0.815664 0.815664 0.631329 Cl\n",
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{
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"structure_string": "U1 Mn2 Ge2\n1.0\n-1.993965 1.993965 5.234445\n1.993965 -1.993965 5.234445\n1.993965 1.993965 -5.234445\nU Mn Ge\n1 2 2\ndirect\n0.000000 0.000000 0.000000 U\n0.750000 0.250000 0.500000 Mn\n0.250000 0.750000 0.500000 Mn\n0.619917 0.619917 0.000000 Ge\n0.380083 0.380083 0.000000 Ge\n",
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{
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{
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"structure_string": "Na8 Sn2 O6\n1.0\n8.430934 2.939586 0.000000\n-8.430934 2.939586 0.000000\n0.000000 2.037146 5.587231\nNa Sn O\n8 2 6\ndirect\n0.543225 0.475834 0.749978 Na\n0.951226 0.037303 0.781391 Na\n0.683708 0.400993 0.306419 Na\n0.400993 0.683708 0.806419 Na\n0.736794 0.244255 0.748296 Na\n0.244255 0.736794 0.248296 Na\n0.037303 0.951226 0.281391 Na\n0.475834 0.543225 0.249978 Na\n0.844850 0.132061 0.250576 Sn\n0.132061 0.844850 0.750576 Sn\n0.628337 0.952670 0.027797 O\n0.952670 0.628337 0.527797 O\n0.689394 0.822520 0.487601 O\n0.822520 0.689394 0.987601 O\n0.171049 0.297782 0.040441 O\n0.297782 0.171049 0.540441 O\n",
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{
"id": "mp-1102157",
"created_at": "2022-09-04T14:42:02.521816Z",
"structure_string": "Na1 Ni3 O8\n1.0\n4.164434 2.404795 0.000000\n-4.164434 2.404795 0.000000\n0.000000 1.597196 6.872435\nNa Ni O\n1 3 8\ndirect\n0.999997 0.999997 0.499670 Na\n0.818931 0.818931 0.002195 Ni\n0.487118 0.153537 0.999113 Ni\n0.153537 0.487118 0.999113 Ni\n0.197645 0.197645 0.859881 O\n0.436149 0.436149 0.141072 O\n0.866832 0.535388 0.859307 O\n0.535388 0.866832 0.859307 O\n0.108172 0.775073 0.140905 O\n0.775073 0.108172 0.140905 O\n0.668126 0.333033 0.499267 O\n0.333033 0.668126 0.499267 O\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Na",
"Ni",
"O"
],
"chemical_system": "Na-Ni-O",
"density": 3.945560558405981,
"density_atomic": 0.08717793259493688,
"volume": 137.6495133895494,
"volume_molar": 6.907872876478095,
"formula_full": "Na1 Ni3 O8",
"formula_reduced": "NaNi3O8",
"formula_anonymous": "AB3C8",
"energy": -63.61540028,
"energy_per_atom": -5.301283356666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -50.49640028,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.9491373,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:36.136000Z",
"spacegroup": 8
}
]
}