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{
"id": "mp-1228524",
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{
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{
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{
"id": "mp-1213530",
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{
"id": "mp-1206834",
"created_at": "2022-09-04T14:42:47.421767Z",
"structure_string": "Rb3 Au1 F6\n1.0\n-0.214070 1.218298 -7.255212\n-4.033698 -7.389481 0.667493\n-3.167082 6.585164 -0.869883\nRb Au F\n3 1 6\ndirect\n0.500000 0.000000 0.000000 Rb\n0.000000 0.500000 0.500000 Rb\n0.000000 0.000000 0.500000 Rb\n0.000000 0.000000 0.000000 Au\n0.790971 0.074265 0.269685 F\n0.209029 0.925735 0.730315 F\n0.784176 0.796749 0.668172 F\n0.215824 0.203251 0.331828 F\n0.044142 0.767467 0.982686 F\n0.955858 0.232533 0.017314 F\n",
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{
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{
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{
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"structure_string": "K8 Cd4 Sn4 S16\n1.0\n5.609404 5.637445 0.000000\n-5.609404 5.637445 0.000000\n0.000000 2.253253 15.048427\nK Cd Sn S\n8 4 4 16\ndirect\n0.854641 0.727302 0.119819 K\n0.272698 0.145359 0.380181 K\n0.145359 0.272698 0.880181 K\n0.727302 0.854641 0.619819 K\n0.344473 0.721502 0.117313 K\n0.278498 0.655527 0.382687 K\n0.655527 0.278498 0.882687 K\n0.721502 0.344473 0.617313 K\n0.912803 0.808879 0.839513 Cd\n0.191121 0.087197 0.660487 Cd\n0.087197 0.191121 0.160487 Cd\n0.808879 0.912803 0.339513 Cd\n0.407407 0.795647 0.850140 Sn\n0.204353 0.592593 0.649860 Sn\n0.592593 0.204353 0.149860 Sn\n0.795647 0.407407 0.350140 Sn\n0.146271 0.758825 0.944559 S\n0.241175 0.853729 0.555441 S\n0.853729 0.241175 0.055441 S\n0.758825 0.146271 0.444559 S\n0.633444 0.739729 0.941936 S\n0.260271 0.366556 0.558064 S\n0.366556 0.260271 0.058064 S\n0.739729 0.633444 0.441936 S\n0.911681 0.088319 0.750000 S\n0.088319 0.911681 0.250000 S\n0.936795 0.561572 0.739159 S\n0.438428 0.063205 0.760841 S\n0.063205 0.438428 0.260841 S\n0.561572 0.936795 0.239159 S\n0.435235 0.564765 0.750000 S\n0.564765 0.435235 0.250000 S\n",
"nsites": 32,
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"elements": [
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"S"
],
"chemical_system": "Cd-K-S-Sn",
"density": 3.053824194384999,
"density_atomic": 0.0336224873690709,
"volume": 951.7439816019258,
"volume_molar": 17.91105070215515,
"formula_full": "K8 Cd4 Sn4 S16",
"formula_reduced": "K2CdSnS4",
"formula_anonymous": "ABC2D4",
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"energy_uncorrected": -121.97072156,
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"updated_at": "2021-11-28T01:34:36.284000Z",
"spacegroup": 15
},
{
"id": "mp-1225980",
"created_at": "2022-09-04T14:47:16.686199Z",
"structure_string": "Cu19 Sn16\n1.0\n7.548664 0.000000 0.000000\n-0.055572 9.776372 0.000000\n-0.029991 -4.377383 8.760028\nCu Sn\n19 16\ndirect\n0.757740 0.312213 0.191761 Cu\n0.255838 0.187894 0.810233 Cu\n0.246802 0.687294 0.812080 Cu\n0.746264 0.813647 0.189978 Cu\n0.269956 0.444859 0.059603 Cu\n0.776609 0.057739 0.942237 Cu\n0.723285 0.556986 0.943641 Cu\n0.226697 0.940745 0.058533 Cu\n0.228043 0.187243 0.315864 Cu\n0.723689 0.317512 0.686545 Cu\n0.775450 0.814676 0.681518 Cu\n0.268747 0.682495 0.314414 Cu\n0.743680 0.067315 0.430189 Cu\n0.248409 0.431090 0.566495 Cu\n0.255927 0.930862 0.568609 Cu\n0.754865 0.567941 0.430530 Cu\n0.091832 0.937732 0.809233 Cu\n0.409394 0.437588 0.812169 Cu\n0.908337 0.062987 0.190595 Cu\n0.095702 0.214921 0.069277 Sn\n0.593449 0.293224 0.941796 Sn\n0.905813 0.784773 0.929959 Sn\n0.413359 0.710403 0.076624 Sn\n0.551595 0.062590 0.182437 Sn\n0.053369 0.436680 0.816520 Sn\n0.448928 0.938501 0.815782 Sn\n0.928113 0.562442 0.183223 Sn\n0.588347 0.818874 0.442895 Sn\n0.091544 0.667854 0.544068 Sn\n0.412459 0.169015 0.545092 Sn\n0.910230 0.331839 0.456949 Sn\n0.085259 0.922155 0.322309 Sn\n0.583709 0.577188 0.676968 Sn\n0.911768 0.078177 0.678196 Sn\n0.424691 0.430648 0.313779 Sn\n",
"nsites": 35,
"nelements": 2,
"elements": [
"Cu",
"Sn"
],
"chemical_system": "Cu-Sn",
"density": 7.979944302774651,
"density_atomic": 0.05413956184438928,
"volume": 646.4773412943164,
"volume_molar": 11.123364421214097,
"formula_full": "Cu19 Sn16",
"formula_reduced": "Cu19Sn16",
"formula_anonymous": "A16B19",
"energy": -142.21029221000003,
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"energy_uncorrected": -142.21029221000003,
"band_gap": 0.0,
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"is_magnetic": false,
"total_magnetization": 0.0083027,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:00.832000Z",
"spacegroup": 1
},
{
"id": "mp-1224837",
"created_at": "2022-09-04T14:43:47.018655Z",
"structure_string": "Ga2 Cu1 Ag1 Se4\n1.0\n-2.919732 2.919732 5.624299\n2.919732 -2.919732 5.624299\n2.919732 2.919732 -5.624299\nGa Cu Ag Se\n2 1 1 4\ndirect\n0.750000 0.250000 0.500000 Ga\n0.500000 0.500000 0.000000 Ga\n0.000000 0.000000 0.000000 Cu\n0.250000 0.750000 0.500000 Ag\n0.646128 0.618869 0.501498 Se\n0.117371 0.144630 0.498502 Se\n0.855370 0.353872 0.972740 Se\n0.381131 0.882629 0.027260 Se\n",
"nsites": 8,
"nelements": 4,
"elements": [
"Ga",
"Cu",
"Ag",
"Se"
],
"chemical_system": "Ag-Cu-Ga-Se",
"density": 5.4261845358589325,
"density_atomic": 0.041713402454277584,
"volume": 191.7848827788351,
"volume_molar": 14.436944496678061,
"formula_full": "Ga2 Cu1 Ag1 Se4",
"formula_reduced": "Ga2CuAgSe4",
"formula_anonymous": "ABC2D4",
"energy": -32.50610454,
"energy_per_atom": -4.0632630675,
"energy_above_hull": null,
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"energy_uncorrected": -30.61810454,
"band_gap": 0.0968,
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"total_magnetization": 0.0005513,
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"updated_at": "2021-11-28T01:36:22.051000Z",
"spacegroup": 82
}
]
}