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{
"id": "mp-769038",
"created_at": "2022-09-04T14:44:29.743460Z",
"structure_string": "Li24 Nb8 S32\n1.0\n10.094847 0.000000 0.000000\n0.000000 11.245617 0.000000\n0.000000 0.000000 12.525530\nLi Nb S\n24 8 32\ndirect\n0.874698 0.954880 0.107314 Li\n0.625302 0.954880 0.607314 Li\n0.496592 0.871249 0.101179 Li\n0.003408 0.871249 0.601179 Li\n0.798496 0.830646 0.864420 Li\n0.701504 0.830646 0.364420 Li\n0.298496 0.669354 0.864420 Li\n0.201504 0.669354 0.364420 Li\n0.503408 0.628751 0.601179 Li\n0.996592 0.628751 0.101179 Li\n0.374698 0.545120 0.107314 Li\n0.125302 0.545120 0.607314 Li\n0.874698 0.454880 0.392686 Li\n0.625302 0.454880 0.892686 Li\n0.003408 0.371249 0.898821 Li\n0.496592 0.371249 0.398821 Li\n0.701504 0.330646 0.135580 Li\n0.798496 0.330646 0.635580 Li\n0.298496 0.169354 0.635580 Li\n0.201504 0.169354 0.135580 Li\n0.503408 0.128751 0.898821 Li\n0.996592 0.128751 0.398821 Li\n0.125302 0.045120 0.892686 Li\n0.374698 0.045120 0.392686 Li\n0.179848 0.895565 0.117166 Nb\n0.320152 0.895565 0.617166 Nb\n0.679848 0.604435 0.117166 Nb\n0.820152 0.604435 0.617166 Nb\n0.320152 0.395565 0.882834 Nb\n0.179848 0.395565 0.382834 Nb\n0.820152 0.104435 0.882834 Nb\n0.679848 0.104435 0.382834 Nb\n0.565881 0.989365 0.265332 S\n0.934119 0.989365 0.765332 S\n0.820615 0.981211 0.475769 S\n0.679385 0.981211 0.975769 S\n0.033110 0.819417 0.995987 S\n0.466890 0.819417 0.495987 S\n0.197976 0.752072 0.701304 S\n0.302024 0.752072 0.201304 S\n0.802024 0.747928 0.201304 S\n0.697976 0.747928 0.701304 S\n0.966890 0.680583 0.495987 S\n0.533110 0.680583 0.995987 S\n0.320615 0.518789 0.475769 S\n0.179385 0.518789 0.975769 S\n0.434119 0.510635 0.765332 S\n0.065881 0.510635 0.265332 S\n0.565881 0.489365 0.234668 S\n0.934119 0.489365 0.734668 S\n0.820615 0.481211 0.024231 S\n0.679385 0.481211 0.524231 S\n0.466890 0.319417 0.004013 S\n0.033110 0.319417 0.504013 S\n0.302024 0.252072 0.298696 S\n0.197976 0.252072 0.798696 S\n0.697976 0.247928 0.798696 S\n0.802024 0.247928 0.298696 S\n0.966890 0.180583 0.004013 S\n0.533110 0.180583 0.504013 S\n0.320615 0.018789 0.024231 S\n0.179385 0.018789 0.524231 S\n0.434119 0.010635 0.734668 S\n0.065881 0.010635 0.234668 S\n",
"nsites": 64,
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"elements": [
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"Nb",
"S"
],
"chemical_system": "Li-Nb-S",
"density": 2.260769317494478,
"density_atomic": 0.0450091522546843,
"volume": 1421.9330245958863,
"volume_molar": 13.379813789701517,
"formula_full": "Li24 Nb8 S32",
"formula_reduced": "Li3NbS4",
"formula_anonymous": "AB3C4",
"energy": -345.12181501,
"energy_per_atom": -5.39252835953125,
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"energy_uncorrected": -329.02581501,
"band_gap": 1.7839,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:39.495000Z",
"spacegroup": 61
},
{
"id": "mp-1218741",
"created_at": "2022-09-04T14:44:26.529060Z",
"structure_string": "Sr4 Nb2 Fe2 O12\n1.0\n4.023520 0.000000 4.023520\n0.000000 4.023520 4.023520\n-4.023520 -4.023520 8.047040\nSr Nb Fe O\n4 2 2 12\ndirect\n0.250000 0.250000 0.250000 Sr\n0.750000 0.750000 0.750000 Sr\n0.000000 0.000000 0.000000 Sr\n0.500000 0.500000 0.500000 Sr\n0.625000 0.625000 0.125000 Nb\n0.125000 0.125000 0.625000 Nb\n0.375000 0.375000 0.875000 Fe\n0.875000 0.875000 0.375000 Fe\n0.251136 0.749621 0.249621 O\n0.751136 0.249621 0.749621 O\n0.998864 0.500379 0.000379 O\n0.498864 0.000379 0.500379 O\n0.500379 0.500379 0.000379 O\n0.000379 0.000379 0.500379 O\n0.749621 0.749621 0.249621 O\n0.249621 0.249621 0.749621 O\n0.749621 0.251136 0.249621 O\n0.249621 0.751136 0.749621 O\n0.500379 0.998864 0.000379 O\n0.000379 0.498864 0.500379 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Sr",
"Nb",
"Fe",
"O"
],
"chemical_system": "Fe-Nb-O-Sr",
"density": 5.3534932912279745,
"density_atomic": 0.07676292431325457,
"volume": 260.5424451833529,
"volume_molar": 7.845116394243677,
"formula_full": "Sr4 Nb2 Fe2 O12",
"formula_reduced": "Sr2NbFeO6",
"formula_anonymous": "ABC2D6",
"energy": -161.76704542,
"energy_per_atom": -8.088352271,
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"energy_uncorrected": -149.01104542,
"band_gap": 1.7829000000000002,
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"total_magnetization": 0.0,
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"updated_at": "2021-11-28T01:36:41.805000Z",
"spacegroup": 225
},
{
"id": "mp-804",
"created_at": "2022-09-04T14:44:26.521828Z",
"structure_string": "Ga2 N2\n1.0\n1.608145 -2.785389 0.000000\n1.608145 2.785389 0.000000\n0.000000 0.000000 5.239962\nGa N\n2 2\ndirect\n0.666667 0.333333 0.499120 Ga\n0.333333 0.666667 0.999120 Ga\n0.666667 0.333333 0.875880 N\n0.333333 0.666667 0.375880 N\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Ga",
"N"
],
"chemical_system": "Ga-N",
"density": 5.923650599411056,
"density_atomic": 0.08521004550366143,
"volume": 46.9428220153705,
"volume_molar": 7.067407046204701,
"formula_full": "Ga2 N2",
"formula_reduced": "GaN",
"formula_anonymous": "AB",
"energy": -25.35644937,
"energy_per_atom": -6.3391123425,
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"band_gap": 1.7264999999999997,
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"total_magnetization": 0.0,
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"updated_at": "2021-11-28T01:36:37.856000Z",
"spacegroup": 186
},
{
"id": "mp-1519036",
"created_at": "2022-09-04T14:44:29.675212Z",
"structure_string": "Sr2 Dy1 Sb1 O6\n1.0\n0.000000 -4.196355 -4.196355\n4.196355 0.000000 -4.196355\n4.196355 -4.196355 -0.000000\nSr Dy Sb O\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Sr\n0.750000 0.750000 0.750000 Sr\n-0.000000 -0.000000 0.000000 Dy\n0.500000 0.500000 0.500000 Sb\n0.737555 0.262445 0.262445 O\n0.262445 0.737555 0.737555 O\n0.737555 0.262445 0.737555 O\n0.262445 0.737555 0.262445 O\n0.737555 0.737555 0.262445 O\n0.262445 0.262445 0.737555 O\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Sr",
"Dy",
"Sb",
"O"
],
"chemical_system": "Dy-O-Sb-Sr",
"density": 6.241424005757822,
"density_atomic": 0.06766332584424639,
"volume": 147.79054791097485,
"volume_molar": 8.900154825174145,
"formula_full": "Sr2 Dy1 Sb1 O6",
"formula_reduced": "Sr2DySbO6",
"formula_anonymous": "ABC2D6",
"energy": -72.41819586,
"energy_per_atom": -7.241819586,
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"energy_uncorrected": -68.29619586,
"band_gap": 3.4626,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:36:43.523000Z",
"spacegroup": 225
},
{
"id": "mp-722988",
"created_at": "2022-09-04T14:44:20.957939Z",
"structure_string": "Te2 P8 H52 N8 O40\n1.0\n22.327928 0.000000 0.000000\n0.000000 6.886455 0.000000\n0.000000 3.513743 7.131077\nTe P H N O\n2 8 52 8 40\ndirect\n0.000000 0.000000 0.000000 Te\n0.500000 0.000000 0.500000 Te\n0.213450 0.510944 0.482859 P\n0.286550 0.510944 0.982859 P\n0.786550 0.489056 0.517141 P\n0.713450 0.489056 0.017141 P\n0.121387 0.283991 0.363254 P\n0.378613 0.283991 0.863254 P\n0.878613 0.716009 0.636746 P\n0.621387 0.716009 0.136746 P\n0.208237 0.143919 0.963477 H\n0.291763 0.143919 0.463477 H\n0.791763 0.856081 0.036523 H\n0.708237 0.856081 0.536523 H\n0.867274 0.906464 0.017712 H\n0.632726 0.906464 0.517712 H\n0.132726 0.093536 0.982288 H\n0.367274 0.093536 0.482288 H\n0.173290 0.045629 0.826174 H\n0.326710 0.045629 0.326174 H\n0.826710 0.954371 0.173826 H\n0.673290 0.954371 0.673826 H\n0.683342 0.112430 0.444050 H\n0.816658 0.112430 0.944050 H\n0.316658 0.887570 0.555950 H\n0.183342 0.887570 0.055950 H\n0.948420 0.249711 0.519471 H\n0.551580 0.249711 0.019471 H\n0.051580 0.750289 0.480529 H\n0.448420 0.750289 0.980529 H\n0.421498 0.874377 0.106540 H\n0.078502 0.874377 0.606540 H\n0.578502 0.125623 0.893460 H\n0.921498 0.125623 0.393460 H\n0.955707 0.370790 0.283885 H\n0.544293 0.370790 0.783885 H\n0.044293 0.629210 0.716115 H\n0.455707 0.629210 0.216115 H\n0.885997 0.348496 0.381155 H\n0.614003 0.348496 0.881155 H\n0.114003 0.651504 0.618845 H\n0.385997 0.651504 0.118845 H\n0.035866 0.152647 0.669391 H\n0.464134 0.152647 0.169391 H\n0.964134 0.847353 0.330609 H\n0.535866 0.847353 0.830609 H\n0.936296 0.744253 0.917215 H\n0.563704 0.744253 0.417215 H\n0.063704 0.255747 0.082785 H\n0.436296 0.255747 0.582785 H\n0.060048 0.659299 0.076472 H\n0.439952 0.659299 0.576472 H\n0.939952 0.340701 0.923528 H\n0.560048 0.340701 0.423528 H\n0.775761 0.345345 0.254704 H\n0.724239 0.345345 0.754704 H\n0.224239 0.654655 0.745296 H\n0.275761 0.654655 0.245296 H\n0.798906 0.774143 0.783693 H\n0.701094 0.774143 0.283693 H\n0.201094 0.225857 0.216307 H\n0.298906 0.225857 0.716307 H\n0.325057 0.042101 0.456353 N\n0.174943 0.042101 0.956353 N\n0.674943 0.957899 0.543647 N\n0.825057 0.957899 0.043647 N\n0.928364 0.276512 0.392849 N\n0.571636 0.276512 0.892849 N\n0.071636 0.723488 0.607151 N\n0.428364 0.723488 0.107151 N\n0.995201 0.151233 0.726181 O\n0.504799 0.151233 0.226181 O\n0.004799 0.848767 0.273819 O\n0.495201 0.848767 0.773819 O\n0.434514 0.196732 0.485936 O\n0.065486 0.196732 0.985936 O\n0.565486 0.803268 0.514064 O\n0.934514 0.803268 0.014064 O\n0.059848 0.810402 0.972587 O\n0.440152 0.810402 0.472587 O\n0.940152 0.189598 0.027413 O\n0.559848 0.189598 0.527413 O\n0.312370 0.583505 0.121728 O\n0.187630 0.583505 0.621728 O\n0.687630 0.416495 0.878272 O\n0.812370 0.416495 0.378272 O\n0.248357 0.300807 0.563763 O\n0.251643 0.300807 0.063763 O\n0.751643 0.699193 0.436237 O\n0.748357 0.699193 0.936237 O\n0.250513 0.703384 0.329237 O\n0.249487 0.703384 0.829237 O\n0.749487 0.296616 0.670763 O\n0.750513 0.296616 0.170763 O\n0.574795 0.616737 0.290787 O\n0.925205 0.616737 0.790787 O\n0.425205 0.383263 0.709213 O\n0.074795 0.383263 0.209213 O\n0.098157 0.144020 0.559056 O\n0.401843 0.144020 0.059056 O\n0.901843 0.855980 0.440944 O\n0.598157 0.855980 0.940944 O\n0.169843 0.147051 0.317852 O\n0.330157 0.147051 0.817852 O\n0.830157 0.852949 0.682148 O\n0.669843 0.852949 0.182148 O\n0.157270 0.492289 0.359604 O\n0.342730 0.492289 0.859604 O\n0.842730 0.507711 0.640396 O\n0.657270 0.507711 0.140396 O\n",
"nsites": 110,
"nelements": 5,
"elements": [
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"P",
"H",
"N",
"O"
],
"chemical_system": "H-N-O-P-Te",
"density": 1.9800179904362292,
"density_atomic": 0.10032136261262903,
"volume": 1096.4763350029755,
"volume_molar": 6.002849844906212,
"formula_full": "Te2 P8 H52 N8 O40",
"formula_reduced": "TeP4H26(NO5)4",
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"energy": -649.3953826100001,
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"updated_at": "2021-11-28T01:36:41.484000Z",
"spacegroup": 14
},
{
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