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{
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"results": [
{
"id": "mp-998745",
"created_at": "2022-09-04T14:43:56.080235Z",
"structure_string": "Tl1 Zn1 F3\n1.0\n4.199985 0.000000 0.000000\n0.000000 4.199985 0.000000\n0.000000 0.000000 4.199985\nTl Zn F\n1 1 3\ndirect\n0.500000 0.500000 0.500000 Tl\n0.000000 0.000000 0.000000 Zn\n0.500000 0.000000 0.000000 F\n0.000000 0.500000 0.000000 F\n0.000000 0.000000 0.500000 F\n",
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{
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"updated_at": "2021-11-28T01:36:06.612000Z",
"spacegroup": 14
},
{
"id": "mp-1195251",
"created_at": "2022-09-04T14:44:12.151984Z",
"structure_string": "Rb16 Ge4 P16 Se48\n1.0\n7.547933 0.000000 0.000000\n0.000000 14.601219 0.000000\n0.000000 0.000000 24.781430\nRb Ge P Se\n16 4 16 48\ndirect\n0.710349 0.529889 0.938541 Rb\n0.289651 0.470111 0.438541 Rb\n0.710349 0.970111 0.438541 Rb\n0.289651 0.029889 0.938541 Rb\n0.807350 0.876273 0.838242 Rb\n0.192650 0.123727 0.338242 Rb\n0.807350 0.623727 0.338242 Rb\n0.192650 0.376273 0.838242 Rb\n0.812186 0.176129 0.713103 Rb\n0.187814 0.823871 0.213103 Rb\n0.812186 0.323871 0.213103 Rb\n0.187814 0.676129 0.713103 Rb\n0.805121 0.334430 0.564287 Rb\n0.194879 0.665570 0.064287 Rb\n0.805121 0.165570 0.064287 Rb\n0.194879 0.834430 0.564287 Rb\n0.657036 0.580079 0.632261 Ge\n0.342964 0.419921 0.132261 Ge\n0.657036 0.919921 0.132261 Ge\n0.342964 0.080079 0.632261 Ge\n0.697521 0.595140 0.779474 P\n0.302479 0.404860 0.279474 P\n0.697521 0.904860 0.279474 P\n0.302479 0.095140 0.779474 P\n0.248999 0.951314 0.744116 P\n0.751001 0.048686 0.244116 P\n0.248999 0.548686 0.244116 P\n0.751001 0.451314 0.744116 P\n0.853925 0.607880 0.500239 P\n0.146075 0.392120 0.000239 P\n0.853925 0.892120 0.000239 P\n0.146075 0.107880 0.500239 P\n0.629048 0.710621 0.516172 P\n0.370952 0.289379 0.016172 P\n0.629048 0.789379 0.016172 P\n0.370952 0.210621 0.516172 P\n0.444285 0.594863 0.819272 Se\n0.555715 0.405137 0.319272 Se\n0.444285 0.905137 0.319272 Se\n0.555715 0.094863 0.819272 Se\n0.927786 0.632518 0.826542 Se\n0.072214 0.367482 0.326542 Se\n0.927786 0.867482 0.326542 Se\n0.072214 0.132518 0.826542 Se\n0.695449 0.691456 0.702913 Se\n0.304551 0.308544 0.202913 Se\n0.695449 0.808544 0.202913 Se\n0.304551 0.191456 0.702913 Se\n0.315840 0.852457 0.804991 Se\n0.684160 0.147543 0.304991 Se\n0.315840 0.647543 0.304991 Se\n0.684160 0.352457 0.804991 Se\n0.989631 0.940679 0.706779 Se\n0.010369 0.059321 0.206779 Se\n0.989631 0.559321 0.206779 Se\n0.010369 0.440679 0.706779 Se\n0.459731 0.945390 0.675651 Se\n0.540269 0.054610 0.175651 Se\n0.459731 0.554610 0.175651 Se\n0.540269 0.445390 0.675651 Se\n0.940855 0.566853 0.587561 Se\n0.059145 0.433147 0.087561 Se\n0.940855 0.933147 0.087561 Se\n0.059145 0.066853 0.587561 Se\n0.762090 0.012386 0.957545 Se\n0.237910 0.987614 0.457545 Se\n0.762090 0.487614 0.457545 Se\n0.237910 0.512386 0.957545 Se\n0.928205 0.317764 0.964140 Se\n0.071795 0.682236 0.464140 Se\n0.928205 0.182236 0.464140 Se\n0.071795 0.817764 0.964140 Se\n0.435861 0.614907 0.565564 Se\n0.564139 0.385093 0.065564 Se\n0.435861 0.885093 0.065564 Se\n0.564139 0.114907 0.565564 Se\n0.512293 0.755158 0.939852 Se\n0.487707 0.244842 0.439852 Se\n0.512293 0.744842 0.439852 Se\n0.487707 0.255158 0.939852 Se\n0.714897 0.820068 0.568846 Se\n0.285103 0.179932 0.068846 Se\n0.714897 0.679932 0.068846 Se\n0.285103 0.320068 0.568846 Se\n",
"nsites": 84,
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"elements": [
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"chemical_system": "Ge-P-Rb-Se",
"density": 3.6137893050672867,
"density_atomic": 0.030756419175387562,
"volume": 2731.1371821600073,
"volume_molar": 19.580110173615864,
"formula_full": "Rb16 Ge4 P16 Se48",
"formula_reduced": "Rb4Ge(PSe3)4",
"formula_anonymous": "AB4C4D12",
"energy": -356.36509367,
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"updated_at": "2021-11-28T01:36:28.480000Z",
"spacegroup": 29
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{
"id": "mp-27294",
"created_at": "2022-09-04T14:46:53.984059Z",
"structure_string": "Ca3 As1 Br3\n1.0\n5.965888 0.000000 0.000000\n0.000000 5.965888 0.000000\n0.000000 0.000000 5.965888\nCa As Br\n3 1 3\ndirect\n0.500000 0.000000 0.000000 Ca\n0.000000 0.500000 0.000000 Ca\n0.000000 0.000000 0.500000 Ca\n0.000000 0.000000 0.000000 As\n0.000000 0.500000 0.500000 Br\n0.500000 0.000000 0.500000 Br\n0.500000 0.500000 0.000000 Br\n",
"nsites": 7,
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"elements": [
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"density": 3.400798193636619,
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"volume": 212.33680962009507,
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"formula_full": "Ca3 As1 Br3",
"formula_reduced": "Ca3AsBr3",
"formula_anonymous": "AB3C3",
"energy": -29.69704607,
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"updated_at": "2021-11-28T01:37:44.414000Z",
"spacegroup": 221
},
{
"id": "mp-1186259",
"created_at": "2022-09-04T14:39:24.342677Z",
"structure_string": "Nd3 Br1\n1.0\n4.977028 0.000000 0.000000\n0.000000 4.977028 0.000000\n0.000000 0.000000 4.977028\nNd Br\n3 1\ndirect\n0.000000 0.500000 0.500000 Nd\n0.500000 0.000000 0.500000 Nd\n0.500000 0.500000 0.000000 Nd\n0.000000 0.000000 0.000000 Br\n",
"nsites": 4,
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"density": 6.904668995152813,
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"volume": 123.2850035691419,
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"formula_full": "Nd3 Br1",
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"formula_anonymous": "AB3",
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"spacegroup": 221
},
{
"id": "mp-1113236",
"created_at": "2022-09-04T14:40:40.203774Z",
"structure_string": "Cs2 Pr1 Ag1 Cl6\n1.0\n0.000000 5.536306 5.536306\n5.536306 0.000000 5.536306\n5.536306 5.536306 0.000000\nCs Pr Ag Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Cs\n0.250000 0.250000 0.250000 Cs\n0.500000 0.500000 0.500000 Pr\n0.000000 0.000000 0.000000 Ag\n0.748987 0.251013 0.251013 Cl\n0.251013 0.251013 0.748987 Cl\n0.251013 0.748987 0.748987 Cl\n0.251013 0.748987 0.251013 Cl\n0.748987 0.251013 0.748987 Cl\n0.748987 0.748987 0.251013 Cl\n",
"nsites": 10,
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"elements": [
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"Cl"
],
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"density": 3.5585680020081734,
"density_atomic": 0.029465223907259162,
"volume": 339.38313285772665,
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"formula_full": "Cs2 Pr1 Ag1 Cl6",
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"formula_anonymous": "ABC2D6",
"energy": -42.42169515,
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"updated_at": "2021-11-28T01:35:06.374000Z",
"spacegroup": 225
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{
"id": "mp-12600",
"created_at": "2022-09-04T14:44:13.588564Z",
"structure_string": "Pr4 Tl2\n1.0\n2.812873 -4.872039 0.000000\n2.812873 4.872039 0.000000\n0.000000 0.000000 7.005111\nPr Tl\n4 2\ndirect\n0.000000 0.000000 0.000000 Pr\n0.666667 0.333333 0.250000 Pr\n0.333333 0.666667 0.750000 Pr\n0.000000 0.000000 0.500000 Pr\n0.333333 0.666667 0.250000 Tl\n0.666667 0.333333 0.750000 Tl\n",
"nsites": 6,
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"volume": 192.00206406502318,
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"formula_full": "Pr4 Tl2",
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"spacegroup": 194
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{
"id": "mp-756427",
"created_at": "2022-09-04T14:46:23.191871Z",
"structure_string": "Li10 Sb2 S8\n1.0\n3.794013 -6.247929 0.000000\n3.794013 6.247929 0.000000\n0.000000 0.000000 7.920209\nLi Sb S\n10 2 8\ndirect\n0.120706 0.243376 0.307033 Li\n0.243376 0.120706 0.807033 Li\n0.156328 0.414815 0.016698 Li\n0.414815 0.156328 0.516698 Li\n0.858830 0.141170 0.698025 Li\n0.141170 0.858830 0.198025 Li\n0.843672 0.585185 0.516698 Li\n0.585185 0.843672 0.016698 Li\n0.879294 0.756624 0.807033 Li\n0.756624 0.879294 0.307033 Li\n0.666034 0.333966 0.094832 Sb\n0.333966 0.666034 0.594832 Sb\n0.015883 0.503340 0.766481 S\n0.503340 0.015883 0.266481 S\n0.978337 0.021663 0.029937 S\n0.021663 0.978337 0.529937 S\n0.518960 0.481040 0.712485 S\n0.481040 0.518960 0.212485 S\n0.984117 0.496660 0.266481 S\n0.496660 0.984117 0.766481 S\n",
"nsites": 20,
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"elements": [
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"density": 2.518275015700338,
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"volume": 375.4927343439486,
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"formula_full": "Li10 Sb2 S8",
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"updated_at": "2021-11-28T01:37:30.353000Z",
"spacegroup": 36
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{
"id": "mp-753371",
"created_at": "2022-09-04T14:41:09.128388Z",
"structure_string": "Li4 Cu4 S4\n1.0\n-5.083466 5.083466 2.382237\n5.083466 -5.083466 2.382237\n5.083466 5.083466 -2.382237\nLi Cu S\n4 4 4\ndirect\n0.155912 0.500000 0.655912 Li\n0.500000 0.155912 0.655912 Li\n0.500000 0.844088 0.344088 Li\n0.844088 0.500000 0.344088 Li\n0.854834 0.145166 0.000000 Cu\n0.854834 0.854834 0.709668 Cu\n0.145166 0.145166 0.290332 Cu\n0.145166 0.854834 0.000000 Cu\n0.702054 0.000000 0.702054 S\n0.000000 0.702054 0.702054 S\n0.000000 0.297946 0.297946 S\n0.297946 0.000000 0.297946 S\n",
"nsites": 12,
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"density_atomic": 0.048732247663569137,
"volume": 246.24351585102167,
"volume_molar": 12.357609280767866,
"formula_full": "Li4 Cu4 S4",
"formula_reduced": "LiCuS",
"formula_anonymous": "ABC",
"energy": -50.90413728,
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"spacegroup": 139
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{
"id": "mp-10175",
"created_at": "2022-09-04T14:41:36.415612Z",
"structure_string": "K1 Cd1 F3\n1.0\n4.471309 0.000000 0.000000\n0.000000 4.471309 0.000000\n0.000000 0.000000 4.471309\nK Cd F\n1 1 3\ndirect\n0.000000 0.000000 0.000000 K\n0.500000 0.500000 0.500000 Cd\n0.000000 0.500000 0.500000 F\n0.500000 0.000000 0.500000 F\n0.500000 0.500000 0.000000 F\n",
"nsites": 5,
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"formula_full": "K1 Cd1 F3",
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"updated_at": "2021-11-28T01:35:29.156000Z",
"spacegroup": 221
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{
"id": "mp-1191500",
"created_at": "2022-09-04T14:42:49.114542Z",
"structure_string": "Rb2 Mg2 Br6 O12\n1.0\n-5.634438 -3.729123 -2.162719\n-5.634438 3.729123 -2.162719\n-5.802607 0.000000 -13.192224\nRb Mg Br O\n2 2 6 12\ndirect\n0.690360 0.309640 0.750000 Rb\n0.309640 0.690360 0.250000 Rb\n0.000000 0.000000 0.000000 Mg\n0.000000 0.000000 0.500000 Mg\n0.500000 0.500000 0.000000 Br\n0.500000 0.500000 0.500000 Br\n0.537022 0.891963 0.717771 Br\n0.108037 0.462977 0.782229 Br\n0.462977 0.108037 0.282229 Br\n0.891963 0.537022 0.217771 Br\n0.349825 0.831175 0.928555 O\n0.168825 0.650175 0.571445 O\n0.650175 0.168825 0.071445 O\n0.831175 0.349825 0.428555 O\n0.124066 0.305326 0.931158 O\n0.694674 0.875934 0.568842 O\n0.875934 0.694674 0.068842 O\n0.305326 0.124066 0.431158 O\n0.219631 0.056638 0.301092 O\n0.943362 0.780369 0.198908 O\n0.780369 0.943362 0.698908 O\n0.056638 0.219631 0.801092 O\n",
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"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -85.07212907,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004021,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:01.566000Z",
"spacegroup": 15
},
{
"id": "mp-2196",
"created_at": "2022-09-04T14:41:06.026968Z",
"structure_string": "Ba6 Sb12\n1.0\n4.469571 0.000000 0.000000\n0.000000 11.758788 0.000000\n0.000000 2.212517 12.467211\nBa Sb\n6 12\ndirect\n0.250000 0.941054 0.766870 Ba\n0.750000 0.058946 0.233130 Ba\n0.250000 0.285235 0.439581 Ba\n0.750000 0.714765 0.560419 Ba\n0.250000 0.620383 0.088466 Ba\n0.750000 0.379617 0.911534 Ba\n0.250000 0.945338 0.450044 Sb\n0.750000 0.054662 0.549956 Sb\n0.250000 0.929722 0.050884 Sb\n0.750000 0.070278 0.949116 Sb\n0.250000 0.593375 0.771879 Sb\n0.750000 0.406625 0.228121 Sb\n0.750000 0.745402 0.274133 Sb\n0.250000 0.254598 0.725867 Sb\n0.750000 0.399320 0.630273 Sb\n0.250000 0.600680 0.369727 Sb\n0.750000 0.708193 0.866908 Sb\n0.250000 0.291807 0.133092 Sb\n",
"nsites": 18,
"nelements": 2,
"elements": [
"Ba",
"Sb"
],
"chemical_system": "Ba-Sb",
"density": 5.7909948142895376,
"density_atomic": 0.027471020586324762,
"volume": 655.2359401223159,
"volume_molar": 21.92179479126399,
"formula_full": "Ba6 Sb12",
"formula_reduced": "BaSb2",
"formula_anonymous": "AB2",
"energy": -76.3489118,
"energy_per_atom": -4.241606211111111,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -74.0449118,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003538,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:01.946000Z",
"spacegroup": 11
}
]
}