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{
"id": "mp-1247194",
"created_at": "2022-09-04T14:39:10.648960Z",
"structure_string": "Sr2 Ge14 N20\n1.0\n7.264563 0.000000 0.024803\n0.000000 7.166738 0.000000\n-2.765556 0.000000 9.861136\nSr Ge N\n2 14 20\ndirect\n0.914554 0.024023 0.634939 Sr\n0.914554 0.975977 0.134939 Sr\n0.545116 0.970763 0.826799 Ge\n0.545116 0.029237 0.326799 Ge\n0.349497 0.028064 0.017569 Ge\n0.349497 0.971936 0.517569 Ge\n0.111978 0.393162 0.075206 Ge\n0.111978 0.606838 0.575206 Ge\n0.665543 0.365412 0.993269 Ge\n0.665543 0.634588 0.493269 Ge\n0.851466 0.627487 0.812803 Ge\n0.851466 0.372513 0.312803 Ge\n0.297222 0.621866 0.884401 Ge\n0.297222 0.378134 0.384401 Ge\n0.486242 0.369985 0.689104 Ge\n0.486242 0.630015 0.189104 Ge\n0.772653 0.860107 0.842285 N\n0.772653 0.139893 0.342285 N\n0.572972 0.126698 0.979818 N\n0.572972 0.873302 0.479818 N\n0.317532 0.874800 0.862403 N\n0.317532 0.125200 0.362403 N\n0.141862 0.154463 0.026771 N\n0.141862 0.845537 0.526771 N\n0.284093 0.498403 0.725358 N\n0.284093 0.501597 0.225358 N\n0.458965 0.115949 0.672215 N\n0.458965 0.884051 0.172215 N\n0.886792 0.372394 0.133765 N\n0.886792 0.627606 0.633765 N\n0.080348 0.583501 0.943649 N\n0.080348 0.416499 0.443649 N\n0.707792 0.414732 0.824934 N\n0.707792 0.585268 0.324934 N\n0.497676 0.538591 0.024012 N\n0.497676 0.461409 0.524012 N\n",
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"elements": [
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],
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"formula_full": "Sr2 Ge14 N20",
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"spacegroup": 7
},
{
"id": "mp-1376317",
"created_at": "2022-09-04T14:39:10.654857Z",
"structure_string": "Rb6 P6 H8 O24\n1.0\n8.827582 0.000000 0.000000\n-2.959586 9.245255 0.000000\n-0.708601 -5.301732 8.132780\nRb P H O\n6 6 8 24\ndirect\n0.137601 0.060291 0.212333 Rb\n0.593341 0.333382 0.487575 Rb\n0.758168 0.320857 0.981752 Rb\n0.241832 0.679143 0.018248 Rb\n0.406659 0.666618 0.512425 Rb\n0.862399 0.939709 0.787667 Rb\n0.958948 0.607331 0.227974 P\n0.089038 0.303997 0.398241 P\n0.252152 0.222491 0.754226 P\n0.747848 0.777509 0.245774 P\n0.910962 0.696003 0.601759 P\n0.041052 0.392669 0.772026 P\n0.378548 0.035294 0.077353 H\n0.596928 0.065127 0.342860 H\n0.785083 0.124349 0.394436 H\n0.493463 0.087759 0.798742 H\n0.506537 0.912241 0.201258 H\n0.214917 0.875651 0.605564 H\n0.403072 0.934873 0.657140 H\n0.621452 0.964706 0.922647 H\n0.467865 0.007520 0.182732 O\n0.969793 0.196873 0.322259 O\n0.682376 0.093789 0.428668 O\n0.464848 0.439109 0.046910 O\n0.987761 0.430439 0.379870 O\n0.902686 0.598933 0.066362 O\n0.897358 0.269317 0.745599 O\n0.124026 0.193983 0.597373 O\n0.213573 0.076815 0.904114 O\n0.246975 0.390114 0.350871 O\n0.426808 0.269585 0.740558 O\n0.797746 0.619318 0.266211 O\n0.202254 0.380682 0.733789 O\n0.573192 0.730415 0.259442 O\n0.753025 0.609886 0.649129 O\n0.786427 0.923185 0.095886 O\n0.875974 0.806017 0.402627 O\n0.102642 0.730683 0.254401 O\n0.097314 0.401067 0.933638 O\n0.012239 0.569561 0.620130 O\n0.535152 0.560891 0.953090 O\n0.317624 0.906211 0.571332 O\n0.030207 0.803127 0.677741 O\n0.532135 0.992480 0.817268 O\n",
"nsites": 44,
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"elements": [
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],
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"volume": 663.7425798739364,
"volume_molar": 9.084434646378154,
"formula_full": "Rb6 P6 H8 O24",
"formula_reduced": "Rb3P3(HO3)4",
"formula_anonymous": "A3B3C4D12",
"energy": -188.6259441,
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"updated_at": "2021-11-28T01:34:30.769000Z",
"spacegroup": 2
},
{
"id": "mp-1221062",
"created_at": "2022-09-04T14:39:06.897513Z",
"structure_string": "Na1 Nd3 Ti3 Mn1 O12\n1.0\n5.499195 0.000000 0.000000\n0.012090 5.656948 0.000000\n0.032851 0.017159 7.885426\nNa Nd Ti Mn O\n1 3 3 1 12\ndirect\n0.497258 0.481868 0.249795 Na\n0.017041 0.949638 0.241615 Nd\n0.512514 0.550893 0.762916 Nd\n0.988599 0.051298 0.754506 Nd\n0.498357 0.021090 0.503802 Ti\n0.009893 0.511686 0.491451 Ti\n0.503607 0.004210 0.016336 Ti\n0.004033 0.495806 0.006750 Mn\n0.587411 0.023113 0.253804 O\n0.916462 0.518494 0.266886 O\n0.413663 0.971889 0.738663 O\n0.093895 0.472249 0.734175 O\n0.784599 0.804147 0.952892 O\n0.707510 0.272940 0.555983 O\n0.203987 0.197230 0.459679 O\n0.311249 0.720506 0.039027 O\n0.204607 0.177011 0.030355 O\n0.270076 0.723721 0.453331 O\n0.776420 0.780696 0.549060 O\n0.698819 0.271513 0.938975 O\n",
"nsites": 20,
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"elements": [
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],
"chemical_system": "Mn-Na-Nd-O-Ti",
"density": 5.728489056433703,
"density_atomic": 0.0815311425869986,
"volume": 245.30503762606793,
"volume_molar": 7.386307328606387,
"formula_full": "Na1 Nd3 Ti3 Mn1 O12",
"formula_reduced": "NaNd3Ti3MnO12",
"formula_anonymous": "ABC3D3E12",
"energy": -175.88603215,
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"updated_at": "2021-11-28T01:34:38.519000Z",
"spacegroup": 1
},
{
"id": "mp-977188",
"created_at": "2022-09-04T14:39:10.637312Z",
"structure_string": "Li6 Dy2\n1.0\n3.258447 -5.643796 0.000000\n3.258447 5.643796 0.000000\n0.000000 0.000000 5.094581\nLi Dy\n6 2\ndirect\n0.151013 0.302026 0.250000 Li\n0.697974 0.848987 0.250000 Li\n0.151013 0.848987 0.250000 Li\n0.848987 0.697974 0.750000 Li\n0.302026 0.151013 0.750000 Li\n0.848987 0.151013 0.750000 Li\n0.333333 0.666667 0.750000 Dy\n0.666667 0.333333 0.250000 Dy\n",
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"elements": [
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],
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"density": 3.249193776608842,
"density_atomic": 0.04269426593720682,
"volume": 187.37879254713292,
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"formula_full": "Li6 Dy2",
"formula_reduced": "Li3Dy",
"formula_anonymous": "AB3",
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"updated_at": "2021-11-28T01:34:35.083000Z",
"spacegroup": 194
},
{
"id": "mp-1212615",
"created_at": "2022-09-04T14:39:10.652069Z",
"structure_string": "Ge6 Pb10 O24\n1.0\n5.139810 -8.902412 0.000000\n5.139810 8.902412 0.000000\n0.000000 0.000000 7.277377\nGe Pb O\n6 10 24\ndirect\n0.393675 0.017972 0.750000 Ge\n0.606325 0.982028 0.250000 Ge\n0.982028 0.375703 0.750000 Ge\n0.017972 0.624297 0.250000 Ge\n0.624297 0.606325 0.750000 Ge\n0.375703 0.393675 0.250000 Ge\n0.333333 0.666667 0.506622 Pb\n0.666667 0.333333 0.493378 Pb\n0.666667 0.333333 0.006622 Pb\n0.333333 0.666667 0.993378 Pb\n0.265963 0.251601 0.750000 Pb\n0.734037 0.748399 0.250000 Pb\n0.748399 0.014363 0.750000 Pb\n0.251601 0.985637 0.250000 Pb\n0.985637 0.734037 0.750000 Pb\n0.014363 0.265963 0.250000 Pb\n0.341587 0.091765 0.561418 O\n0.658413 0.908235 0.438582 O\n0.908235 0.249823 0.561418 O\n0.658413 0.908235 0.061418 O\n0.091765 0.750177 0.438582 O\n0.341587 0.091765 0.938582 O\n0.750177 0.658413 0.561418 O\n0.091765 0.750177 0.061418 O\n0.249823 0.341587 0.438582 O\n0.908235 0.249823 0.938582 O\n0.249823 0.341587 0.061418 O\n0.750177 0.658413 0.938582 O\n0.596057 0.113596 0.750000 O\n0.403943 0.886404 0.250000 O\n0.886404 0.482461 0.750000 O\n0.113596 0.517539 0.250000 O\n0.517539 0.403943 0.750000 O\n0.482461 0.596057 0.250000 O\n0.179918 0.497135 0.750000 O\n0.820082 0.502865 0.250000 O\n0.502865 0.682783 0.750000 O\n0.497135 0.317217 0.250000 O\n0.317217 0.820082 0.750000 O\n0.682783 0.179918 0.250000 O\n",
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"formula_full": "Ge6 Pb10 O24",
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"spacegroup": 176
},
{
"id": "mp-861628",
"created_at": "2022-09-04T14:39:10.662193Z",
"structure_string": "Er2 Tl1 Cd1\n1.0\n0.000000 3.740357 3.740357\n3.740357 0.000000 3.740357\n3.740357 3.740357 0.000000\nEr Tl Cd\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Er\n0.750000 0.750000 0.750000 Er\n0.000000 0.000000 0.000000 Tl\n0.500000 0.500000 0.500000 Cd\n",
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],
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{
"id": "mp-1204183",
"created_at": "2022-09-04T14:39:10.672049Z",
"structure_string": "Mo8 H148 C48 N12 Cl32\n1.0\n25.229166 0.000000 0.000000\n0.000000 9.904854 0.000000\n0.000000 0.000000 12.052506\nMo H C N Cl\n8 148 48 12 32\ndirect\n0.601684 0.250000 0.273966 Mo\n0.101684 0.250000 0.226034 Mo\n0.398316 0.750000 0.726034 Mo\n0.898316 0.750000 0.773966 Mo\n0.689473 0.250000 0.194245 Mo\n0.189473 0.250000 0.305755 Mo\n0.310527 0.750000 0.805755 Mo\n0.810527 0.750000 0.694245 Mo\n0.623952 0.250000 0.130788 H\n0.123952 0.250000 0.369212 H\n0.376048 0.750000 0.869212 H\n0.876048 0.750000 0.630788 H\n0.999353 0.250000 0.479573 H\n0.499353 0.250000 0.020427 H\n0.000647 0.750000 0.520427 H\n0.500647 0.750000 0.979573 H\n0.976726 0.341267 0.600534 H\n0.476726 0.158733 0.899466 H\n0.023274 0.841267 0.399466 H\n0.523274 0.658733 0.100534 H\n0.023274 0.658733 0.399466 H\n0.523274 0.841267 0.100534 H\n0.976726 0.158733 0.600534 H\n0.476726 0.341267 0.899466 H\n0.837481 0.250000 0.561879 H\n0.337481 0.250000 0.938121 H\n0.162519 0.750000 0.438121 H\n0.662519 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],
"chemical_system": "Al-Co-O-W",
"density": 7.35066627728537,
"density_atomic": 0.0913359969823838,
"volume": 262.7660593076894,
"volume_molar": 6.59339248375589,
"formula_full": "Al2 Co2 W4 O16",
"formula_reduced": "AlCo(WO4)2",
"formula_anonymous": "ABC2D8",
"energy": -206.85637678,
"energy_per_atom": -8.619015699166667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -174.83637678,
"band_gap": 1.6189999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.9984641,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:27.117000Z",
"spacegroup": 2
}
]
}