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{
"id": "mp-1105821",
"created_at": "2022-09-04T14:41:22.131101Z",
"structure_string": "Y8 Se12\n1.0\n0.000000 5.793051 12.320343\n4.133322 0.000000 12.320343\n4.133322 5.793051 0.000000\nY Se\n8 12\ndirect\n0.333635 0.333635 0.166365 Y\n0.166365 0.166365 0.333635 Y\n0.916365 0.916365 0.083635 Y\n0.083635 0.083635 0.916365 Y\n0.997624 0.997624 0.502376 Y\n0.502376 0.502376 0.997624 Y\n0.252376 0.252376 0.747624 Y\n0.747624 0.747624 0.252376 Y\n0.008400 0.491600 0.491600 Se\n0.491600 0.008400 0.008400 Se\n0.241600 0.758400 0.758400 Se\n0.758400 0.241600 0.241600 Se\n0.663767 0.174021 0.842237 Se\n0.842237 0.319974 0.663767 Se\n0.319974 0.842237 0.174021 Se\n0.174021 0.663767 0.319974 Se\n0.586233 0.075979 0.407763 Se\n0.407763 0.930026 0.586233 Se\n0.930026 0.407763 0.075979 Se\n0.075979 0.586233 0.930026 Se\n",
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{
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"formula_full": "In4 Rh4 O12",
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"updated_at": "2021-11-28T01:36:31.766000Z",
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},
{
"id": "mp-1105818",
"created_at": "2022-09-04T14:42:23.983931Z",
"structure_string": "Nb10 Ge6 B2\n1.0\n3.889986 -6.737653 0.000000\n3.889986 6.737653 0.000000\n0.000000 0.000000 5.371848\nNb Ge B\n10 6 2\ndirect\n0.666667 0.333333 0.500000 Nb\n0.333333 0.666667 0.500000 Nb\n0.333333 0.666667 0.000000 Nb\n0.666667 0.333333 0.000000 Nb\n0.756424 0.756424 0.250000 Nb\n0.243576 0.000000 0.250000 Nb\n0.000000 0.243576 0.250000 Nb\n0.243576 0.243576 0.750000 Nb\n0.756424 0.000000 0.750000 Nb\n0.000000 0.756424 0.750000 Nb\n0.400624 0.400624 0.250000 Ge\n0.599376 0.000000 0.250000 Ge\n0.000000 0.599376 0.250000 Ge\n0.599376 0.599376 0.750000 Ge\n0.400624 0.000000 0.750000 Ge\n0.000000 0.400624 0.750000 Ge\n0.000000 0.000000 0.500000 B\n0.000000 0.000000 0.000000 B\n",
"nsites": 18,
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"density": 8.176485347384562,
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"volume": 281.5855664054101,
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"spacegroup": 193
},
{
"id": "mp-1105815",
"created_at": "2022-09-04T14:39:42.751717Z",
"structure_string": "Nd1 Co12 B6\n1.0\n3.682963 -4.710795 0.000000\n3.682963 4.710795 0.000000\n-2.342508 0.000000 5.501678\nNd Co B\n1 12 6\ndirect\n0.000000 0.000000 0.000000 Nd\n0.541500 0.813397 0.541500 Co\n0.541500 0.541500 0.813397 Co\n0.813397 0.541500 0.541500 Co\n0.458500 0.186603 0.458500 Co\n0.458500 0.458500 0.186603 Co\n0.186603 0.458500 0.458500 Co\n0.132949 0.867051 0.500000 Co\n0.500000 0.132949 0.867051 Co\n0.867051 0.500000 0.132949 Co\n0.500000 0.867051 0.132949 Co\n0.132949 0.500000 0.867051 Co\n0.867051 0.132949 0.500000 Co\n0.768227 0.326051 0.768227 B\n0.768227 0.768227 0.326051 B\n0.326051 0.768227 0.768227 B\n0.231773 0.673949 0.231773 B\n0.231773 0.231773 0.673949 B\n0.673949 0.231773 0.231773 B\n",
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"density": 7.970270544801261,
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"updated_at": "2021-11-28T01:34:39.084000Z",
"spacegroup": 166
},
{
"id": "mp-1105814",
"created_at": "2022-09-04T14:41:12.485566Z",
"structure_string": "Tl8 Sn2 Se6\n1.0\n-8.513845 0.000000 0.000000\n0.000000 8.513845 0.000000\n4.256923 -4.256923 -6.451333\nTl Sn Se\n8 2 6\ndirect\n0.005977 0.805036 0.311012 Tl\n0.305036 0.505977 0.311012 Tl\n0.805036 0.305036 0.311012 Tl\n0.505977 0.005977 0.311012 Tl\n0.994023 0.194964 0.688988 Tl\n0.694964 0.494023 0.688988 Tl\n0.194964 0.694964 0.688988 Tl\n0.494023 0.994023 0.688988 Tl\n0.500000 0.500000 0.000000 Sn\n0.000000 0.000000 0.000000 Sn\n0.750000 0.750000 0.500000 Se\n0.250000 0.250000 0.500000 Se\n0.665010 0.834990 0.000000 Se\n0.334990 0.165010 0.000000 Se\n0.834990 0.334990 0.000000 Se\n0.165010 0.665010 0.000000 Se\n",
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"elements": [
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"chemical_system": "Se-Sn-Tl",
"density": 8.331472757065045,
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"volume": 467.62846385902105,
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"formula_full": "Tl8 Sn2 Se6",
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"spacegroup": 140
},
{
"id": "mp-1105812",
"created_at": "2022-09-04T14:46:35.153422Z",
"structure_string": "Dy4 Ge10 Ru6\n1.0\n-2.903113 4.942643 6.235000\n2.903113 -4.942643 6.235000\n2.903113 4.942643 -6.235000\nDy Ge Ru\n4 10 6\ndirect\n0.868790 0.637202 0.231588 Dy\n0.131210 0.362798 0.768412 Dy\n0.405614 0.137202 0.268412 Dy\n0.594386 0.862798 0.731588 Dy\n0.500000 0.750000 0.250000 Ge\n0.500000 0.250000 0.750000 Ge\n0.209809 0.959809 0.750000 Ge\n0.790191 0.540191 0.750000 Ge\n0.790191 0.040191 0.250000 Ge\n0.209809 0.459809 0.250000 Ge\n0.082673 0.909935 0.172738 Ge\n0.917327 0.090065 0.827262 Ge\n0.737197 0.409935 0.327262 Ge\n0.262803 0.590065 0.672738 Ge\n0.000000 0.750000 0.750000 Ru\n0.000000 0.250000 0.250000 Ru\n0.259147 0.853541 0.405606 Ru\n0.740853 0.146459 0.594394 Ru\n0.447935 0.353541 0.094394 Ru\n0.552065 0.646459 0.905606 Ru\n",
"nsites": 20,
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"density": 9.200528087771955,
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"volume": 357.8653356226155,
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"formula_full": "Dy4 Ge10 Ru6",
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},
{
"id": "mp-1105811",
"created_at": "2022-09-04T14:44:58.240075Z",
"structure_string": "Sc4 Mn4 O12\n1.0\n5.105041 -0.000019 -0.345720\n-0.000019 5.422535 0.000028\n-0.039218 0.000041 7.904287\nSc Mn O\n4 4 12\ndirect\n0.024726 0.929395 0.230364 Sc\n0.524721 0.570608 0.730366 Sc\n0.975282 0.070606 0.769633 Sc\n0.475279 0.429397 0.269637 Sc\n0.000001 0.500007 0.500003 Mn\n0.499999 0.000002 0.000000 Mn\n0.500005 0.000002 0.499995 Mn\n0.999999 0.499997 0.999998 Mn\n0.204855 0.181262 0.400199 O\n0.704839 0.318735 0.900199 O\n0.795146 0.818735 0.599804 O\n0.295145 0.681267 0.099801 O\n0.847950 0.577566 0.273113 O\n0.347943 0.922426 0.773102 O\n0.152055 0.422422 0.726898 O\n0.652064 0.077568 0.226895 O\n0.318800 0.687380 0.447070 O\n0.818796 0.812615 0.947075 O\n0.681196 0.312629 0.552924 O\n0.181199 0.187380 0.052926 O\n",
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{
"id": "mp-1105809",
"created_at": "2022-09-04T14:45:58.735035Z",
"structure_string": "Ce8 Se6 N4\n1.0\n5.025397 6.484525 0.000000\n-5.025397 6.484525 0.000000\n0.000000 0.020967 6.416776\nCe Se N\n8 6 4\ndirect\n0.805701 0.442906 0.029950 Ce\n0.557094 0.194299 0.470050 Ce\n0.194299 0.557094 0.970050 Ce\n0.442906 0.805701 0.529950 Ce\n0.241452 0.087201 0.073372 Ce\n0.912799 0.758548 0.426628 Ce\n0.758548 0.912799 0.926628 Ce\n0.087201 0.241452 0.573372 Ce\n0.901577 0.098423 0.250000 Se\n0.098423 0.901577 0.750000 Se\n0.485844 0.744325 0.033479 Se\n0.255675 0.514156 0.466521 Se\n0.514156 0.255675 0.966521 Se\n0.744325 0.485844 0.533479 Se\n0.919467 0.667952 0.086332 N\n0.332048 0.080533 0.413668 N\n0.080533 0.332048 0.913668 N\n0.667952 0.919467 0.586332 N\n",
"nsites": 18,
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"formula_full": "Ce8 Se6 N4",
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{
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"created_at": "2022-09-04T14:45:23.792269Z",
"structure_string": "Er7 Ir1 I12\n1.0\n5.810238 -7.838157 0.000000\n5.810238 7.838157 0.000000\n-4.763632 0.000000 8.514892\nEr Ir I\n7 1 12\ndirect\n0.093294 0.023128 0.294139 Er\n0.294139 0.093294 0.023128 Er\n0.023128 0.294139 0.093294 Er\n0.906706 0.976872 0.705861 Er\n0.705861 0.906706 0.976872 Er\n0.976872 0.705861 0.906706 Er\n0.500000 0.500000 0.500000 Er\n0.000000 0.000000 0.000000 Ir\n0.069710 0.674569 0.224611 I\n0.224611 0.069710 0.674569 I\n0.674569 0.224611 0.069710 I\n0.930290 0.325431 0.775389 I\n0.775389 0.930290 0.325431 I\n0.325431 0.775389 0.930290 I\n0.465440 0.163471 0.388861 I\n0.388861 0.465440 0.163471 I\n0.163471 0.388861 0.465440 I\n0.534560 0.836529 0.611139 I\n0.611139 0.534560 0.836529 I\n0.836529 0.611139 0.534560 I\n",
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{
"id": "mp-1105807",
"created_at": "2022-09-04T14:40:57.966238Z",
"structure_string": "Nd4 Ge4 Pd8\n1.0\n5.802395 0.000000 0.000000\n0.000000 7.140411 0.000000\n0.000000 0.000000 7.594408\nNd Ge Pd\n4 4 8\ndirect\n0.355182 0.750000 0.023792 Nd\n0.144818 0.750000 0.523792 Nd\n0.644818 0.250000 0.976208 Nd\n0.855182 0.250000 0.476208 Nd\n0.643285 0.750000 0.378035 Ge\n0.856715 0.750000 0.878035 Ge\n0.356715 0.250000 0.621965 Ge\n0.143285 0.250000 0.121965 Ge\n0.911254 0.552677 0.181427 Pd\n0.588746 0.947323 0.681427 Pd\n0.088746 0.052677 0.818573 Pd\n0.411254 0.447323 0.318573 Pd\n0.088746 0.447323 0.818573 Pd\n0.411254 0.052677 0.318573 Pd\n0.911254 0.947323 0.181427 Pd\n0.588746 0.552677 0.681427 Pd\n",
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{
"id": "mp-1105805",
"created_at": "2022-09-04T14:45:54.895044Z",
"structure_string": "Pr10 Ga6\n1.0\n0.000000 0.000000 5.818545\n-6.228363 6.228363 2.909273\n-6.228363 -6.228363 2.909273\nPr Ga\n10 6\ndirect\n0.722365 0.861696 0.693574 Pr\n0.277635 0.138304 0.306426 Pr\n0.777635 0.306426 0.138304 Pr\n0.222365 0.693574 0.861696 Pr\n0.584061 0.693574 0.138304 Pr\n0.415939 0.306426 0.861696 Pr\n0.084061 0.138304 0.693574 Pr\n0.915939 0.861696 0.306426 Pr\n0.750000 0.500000 0.500000 Pr\n0.250000 0.500000 0.500000 Pr\n0.162075 0.500000 0.175851 Ga\n0.837925 0.500000 0.824149 Ga\n0.337925 0.824149 0.500000 Ga\n0.662075 0.175851 0.500000 Ga\n0.250000 0.000000 0.000000 Ga\n0.750000 0.000000 0.000000 Ga\n",
"nsites": 16,
"nelements": 2,
"elements": [
"Pr",
"Ga"
],
"chemical_system": "Ga-Pr",
"density": 6.721929275834319,
"density_atomic": 0.035442778235001034,
"volume": 451.4318796882412,
"volume_molar": 16.991164518962336,
"formula_full": "Pr10 Ga6",
"formula_reduced": "Pr5Ga3",
"formula_anonymous": "A3B5",
"energy": -72.72559363,
"energy_per_atom": -4.545349601875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -72.72559363,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0161414,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:14.830000Z",
"spacegroup": 140
},
{
"id": "mp-1105804",
"created_at": "2022-09-04T14:40:07.614608Z",
"structure_string": "Na2 Se4 O12\n1.0\n5.249430 0.000000 0.000000\n0.000000 5.960431 0.000000\n0.000000 5.914460 10.408055\nNa Se O\n2 4 12\ndirect\n0.500000 0.500000 0.000000 Na\n0.000000 0.500000 0.500000 Na\n0.323054 0.177855 0.331935 Se\n0.176946 0.177855 0.831935 Se\n0.676946 0.822145 0.668065 Se\n0.823054 0.822145 0.168065 Se\n0.258221 0.220950 0.186330 O\n0.241779 0.220950 0.686330 O\n0.741779 0.779050 0.813670 O\n0.758221 0.779050 0.313670 O\n0.230438 0.899132 0.454770 O\n0.269562 0.899132 0.954770 O\n0.769562 0.100868 0.545230 O\n0.730438 0.100868 0.045230 O\n0.261973 0.430219 0.350241 O\n0.238027 0.430219 0.850241 O\n0.738027 0.569781 0.649759 O\n0.761973 0.569781 0.149759 O\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Na",
"Se",
"O"
],
"chemical_system": "Na-O-Se",
"density": 2.823919631417765,
"density_atomic": 0.05527300965839219,
"volume": 325.65623097505835,
"volume_molar": 10.895264790571519,
"formula_full": "Na2 Se4 O12",
"formula_reduced": "Na(SeO3)2",
"formula_anonymous": "AB2C6",
"energy": -95.43886137,
"energy_per_atom": -5.302158965,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -87.19486137,
"band_gap": 0.0189,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.996593,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:48.179000Z",
"spacegroup": 14
}
]
}