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{
"id": "mp-1105368",
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{
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{
"id": "mp-1188365",
"created_at": "2022-09-04T14:43:37.815835Z",
"structure_string": "Pr2 Pd6 S8\n1.0\n6.784672 0.000000 0.000000\n0.000000 6.784672 0.000000\n0.000000 0.000000 6.784672\nPr Pd S\n2 6 8\ndirect\n0.500000 0.500000 0.500000 Pr\n0.000000 0.000000 0.000000 Pr\n0.500000 0.000000 0.750000 Pd\n0.000000 0.250000 0.500000 Pd\n0.750000 0.500000 0.000000 Pd\n0.500000 0.000000 0.250000 Pd\n0.000000 0.750000 0.500000 Pd\n0.250000 0.500000 0.000000 Pd\n0.750000 0.250000 0.750000 S\n0.250000 0.750000 0.250000 S\n0.750000 0.750000 0.250000 S\n0.250000 0.250000 0.750000 S\n0.250000 0.750000 0.750000 S\n0.750000 0.250000 0.250000 S\n0.250000 0.250000 0.250000 S\n0.750000 0.750000 0.750000 S\n",
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"spacegroup": 223
},
{
"id": "mp-29575",
"created_at": "2022-09-04T14:43:38.021518Z",
"structure_string": "Cs6 Fe4 Cl18\n1.0\n3.741599 -6.480639 0.000000\n3.741599 6.480639 0.000000\n0.000000 0.000000 18.159060\nCs Fe Cl\n6 4 18\ndirect\n0.666667 0.333333 0.916707 Cs\n0.333333 0.666667 0.416707 Cs\n0.666667 0.333333 0.583293 Cs\n0.333333 0.666667 0.083293 Cs\n0.000000 0.000000 0.750000 Cs\n0.000000 0.000000 0.250000 Cs\n0.333333 0.666667 0.845508 Fe\n0.666667 0.333333 0.345508 Fe\n0.666667 0.333333 0.154492 Fe\n0.333333 0.666667 0.654492 Fe\n0.640445 0.820222 0.591637 Cl\n0.640445 0.820222 0.908363 Cl\n0.179778 0.359555 0.591637 Cl\n0.179778 0.820222 0.908363 Cl\n0.820222 0.179778 0.408363 Cl\n0.820222 0.640445 0.408363 Cl\n0.520709 0.041418 0.250000 Cl\n0.479291 0.520709 0.750000 Cl\n0.041418 0.520709 0.750000 Cl\n0.958582 0.479291 0.250000 Cl\n0.179778 0.359555 0.908363 Cl\n0.479291 0.958582 0.750000 Cl\n0.820222 0.640445 0.091637 Cl\n0.179778 0.820222 0.591637 Cl\n0.520709 0.479291 0.250000 Cl\n0.359555 0.179778 0.091637 Cl\n0.820222 0.179778 0.091637 Cl\n0.359555 0.179778 0.408363 Cl\n",
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"spacegroup": 194
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{
"id": "mp-1203429",
"created_at": "2022-09-04T14:43:38.496782Z",
"structure_string": "Tm8 B24 Os4\n1.0\n3.623786 0.000000 0.000000\n0.000000 9.081432 0.000000\n0.000000 0.000000 11.458550\nTm B Os\n8 24 4\ndirect\n0.000000 0.321158 0.413733 Tm\n0.000000 0.678842 0.586267 Tm\n0.000000 0.821158 0.086267 Tm\n0.000000 0.178842 0.913733 Tm\n0.000000 0.944971 0.373688 Tm\n0.000000 0.055029 0.626313 Tm\n0.000000 0.444971 0.126312 Tm\n0.000000 0.555029 0.873687 Tm\n0.500000 0.553887 0.433534 B\n0.500000 0.446113 0.566466 B\n0.500000 0.053887 0.066466 B\n0.500000 0.946113 0.933534 B\n0.500000 0.749166 0.420863 B\n0.500000 0.250834 0.579137 B\n0.500000 0.249166 0.079137 B\n0.500000 0.750834 0.920863 B\n0.500000 0.792300 0.267043 B\n0.500000 0.207700 0.732957 B\n0.500000 0.292299 0.232957 B\n0.500000 0.707700 0.767043 B\n0.500000 0.632215 0.184907 B\n0.500000 0.367785 0.815093 B\n0.500000 0.132215 0.315093 B\n0.500000 0.867785 0.684907 B\n0.500000 0.982897 0.213324 B\n0.500000 0.017103 0.786676 B\n0.500000 0.482897 0.286676 B\n0.500000 0.517103 0.713324 B\n0.500000 0.609010 0.030195 B\n0.500000 0.390990 0.969805 B\n0.500000 0.109010 0.469805 B\n0.500000 0.890990 0.530195 B\n0.000000 0.638169 0.321332 Os\n0.000000 0.361831 0.678668 Os\n0.000000 0.138169 0.178668 Os\n0.000000 0.861831 0.821332 Os\n",
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{
"id": "mp-1196908",
"created_at": "2022-09-04T14:43:38.571068Z",
"structure_string": "Li4 Nd16 Ge16\n1.0\n7.425078 0.000000 0.000000\n0.000000 7.995832 0.000000\n0.000000 0.000000 15.231080\nLi Nd Ge\n4 16 16\ndirect\n0.659298 0.970575 0.750000 Li\n0.159298 0.529425 0.750000 Li\n0.340702 0.029425 0.250000 Li\n0.840702 0.470575 0.250000 Li\n0.522010 0.311255 0.100549 Nd\n0.022010 0.188745 0.399451 Nd\n0.477990 0.688745 0.600549 Nd\n0.977990 0.811255 0.899451 Nd\n0.477990 0.688745 0.899451 Nd\n0.977990 0.811255 0.600549 Nd\n0.522010 0.311255 0.399451 Nd\n0.022010 0.188745 0.100549 Nd\n0.826031 0.321513 0.628286 Nd\n0.326031 0.178487 0.871714 Nd\n0.173969 0.678487 0.128286 Nd\n0.673969 0.821513 0.371714 Nd\n0.173969 0.678487 0.371714 Nd\n0.673969 0.821513 0.128286 Nd\n0.826031 0.321513 0.871714 Nd\n0.326031 0.178487 0.628286 Nd\n0.659273 0.032753 0.536113 Ge\n0.159273 0.467247 0.963887 Ge\n0.340727 0.967247 0.036113 Ge\n0.840727 0.532753 0.463887 Ge\n0.340727 0.967247 0.463887 Ge\n0.840727 0.532753 0.036113 Ge\n0.659273 0.032753 0.963887 Ge\n0.159273 0.467247 0.536113 Ge\n0.515990 0.419480 0.750000 Ge\n0.015990 0.080520 0.750000 Ge\n0.484010 0.580520 0.250000 Ge\n0.984010 0.919480 0.250000 Ge\n0.775030 0.632619 0.750000 Ge\n0.275030 0.867381 0.750000 Ge\n0.224970 0.367381 0.250000 Ge\n0.724970 0.132619 0.250000 Ge\n",
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{
"id": "mp-568252",
"created_at": "2022-09-04T14:43:38.655006Z",
"structure_string": "Rb2 Hg2 Pd1 Cl8\n1.0\n3.526447 5.882119 0.000000\n-3.526447 5.882119 0.000000\n0.000000 3.352355 9.721928\nRb Hg Pd Cl\n2 2 1 8\ndirect\n0.609025 0.609025 0.163081 Rb\n0.390975 0.390975 0.836919 Rb\n0.132414 0.132414 0.605483 Hg\n0.867586 0.867586 0.394517 Hg\n0.000000 0.000000 0.000000 Pd\n0.920819 0.920819 0.687781 Cl\n0.894092 0.359143 0.867234 Cl\n0.342686 0.342686 0.504139 Cl\n0.640857 0.105908 0.132766 Cl\n0.657314 0.657314 0.495861 Cl\n0.359143 0.894092 0.867234 Cl\n0.105908 0.640857 0.132766 Cl\n0.079181 0.079181 0.312219 Cl\n",
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{
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{
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{
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"total_magnetization": 0.0030035,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:30.206000Z",
"spacegroup": 65
},
{
"id": "mp-551826",
"created_at": "2022-09-04T14:43:38.691242Z",
"structure_string": "Nb1 Tl1 Br4 O1\n1.0\n2.041475 6.965354 0.000000\n-2.041475 6.965354 0.000000\n0.000000 2.291923 7.497996\nNb Tl Br O\n1 1 4 1\ndirect\n0.556809 0.443191 0.500000 Nb\n0.000313 0.999687 0.000000 Tl\n0.625420 0.651540 0.200104 Br\n0.352544 0.379454 0.335441 Br\n0.348460 0.374580 0.799896 Br\n0.620546 0.647456 0.664559 Br\n0.995208 0.004792 0.500000 O\n",
"nsites": 7,
"nelements": 4,
"elements": [
"Nb",
"Tl",
"Br",
"O"
],
"chemical_system": "Br-Nb-O-Tl",
"density": 4.928618689756621,
"density_atomic": 0.03282733148331934,
"volume": 213.23694871625293,
"volume_molar": 18.344898862888236,
"formula_full": "Nb1 Tl1 Br4 O1",
"formula_reduced": "NbTlBr4O",
"formula_anonymous": "ABCD4",
"energy": -35.42757167,
"energy_per_atom": -5.061081667142857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -32.60457167,
"band_gap": 1.2501,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 5.14e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:20.231000Z",
"spacegroup": 5
},
{
"id": "mp-12180",
"created_at": "2022-09-04T14:43:39.575843Z",
"structure_string": "Na8 S16\n1.0\n-4.846573 4.846573 5.987050\n4.846573 -4.846573 5.987050\n4.846573 4.846573 -5.987050\nNa S\n8 16\ndirect\n0.920162 0.420162 0.500000 Na\n0.579838 0.079838 0.500000 Na\n0.829838 0.829838 0.000000 Na\n0.170162 0.170162 0.000000 Na\n0.148185 0.125000 0.523185 Na\n0.875000 0.398185 0.023185 Na\n0.375000 0.851815 0.976815 Na\n0.601815 0.625000 0.476815 Na\n0.078456 0.294111 0.281431 S\n0.705889 0.987320 0.784345 S\n0.202975 0.921544 0.215655 S\n0.671544 0.452975 0.715655 S\n0.737320 0.955889 0.284345 S\n0.012680 0.797025 0.718569 S\n0.547025 0.262680 0.218569 S\n0.044111 0.328456 0.781431 S\n0.293798 0.528912 0.528871 S\n0.471088 0.999958 0.764886 S\n0.235072 0.706202 0.235114 S\n0.456202 0.485072 0.735114 S\n0.749958 0.721088 0.264886 S\n0.000042 0.764928 0.471129 S\n0.514928 0.250042 0.971129 S\n0.278912 0.543798 0.028871 S\n",
"nsites": 24,
"nelements": 2,
"elements": [
"Na",
"S"
],
"chemical_system": "Na-S",
"density": 2.057374759745385,
"density_atomic": 0.042664714929578636,
"volume": 562.5257320859598,
"volume_molar": 14.115038082265409,
"formula_full": "Na8 S16",
"formula_reduced": "NaS2",
"formula_anonymous": "AB2",
"energy": -98.76350198,
"energy_per_atom": -4.115145915833334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -90.71550198,
"band_gap": 2.0185,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0015889,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:23.062000Z",
"spacegroup": 122
}
]
}