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{
"id": "mp-27941",
"created_at": "2022-09-04T14:46:09.231734Z",
"structure_string": "Ag4 Cl4 O12\n1.0\n-4.336254 4.336254 4.082620\n4.336254 -4.336254 4.082620\n4.336254 4.336254 -4.082620\nAg Cl O\n4 4 12\ndirect\n0.297407 0.297407 0.000000 Ag\n0.702593 0.702593 0.000000 Ag\n0.250000 0.750000 0.500000 Ag\n0.750000 0.250000 0.500000 Ag\n0.190957 0.737686 0.928643 Cl\n0.737686 0.809043 0.546729 Cl\n0.262314 0.190957 0.453271 Cl\n0.809043 0.262314 0.071357 Cl\n0.258440 0.577391 0.835832 O\n0.577391 0.741560 0.318951 O\n0.422609 0.258440 0.681049 O\n0.741559 0.422608 0.164168 O\n0.062902 0.403547 0.167146 O\n0.403547 0.236401 0.340645 O\n0.895756 0.062902 0.659355 O\n0.236401 0.895756 0.832854 O\n0.763599 0.104244 0.167146 O\n0.104244 0.937098 0.340645 O\n0.596453 0.763599 0.659355 O\n0.937098 0.596453 0.832854 O\n",
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{
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"structure_string": "Cs2 Mn1 Cl6\n1.0\n0.000000 5.225725 5.225725\n5.225725 0.000000 5.225725\n5.225725 5.225725 0.000000\nCs Mn Cl\n2 1 6\ndirect\n0.250000 0.250000 0.250000 Cs\n0.750000 0.750000 0.750000 Cs\n0.000000 0.000000 0.000000 Mn\n0.779804 0.220196 0.220196 Cl\n0.220196 0.779804 0.779804 Cl\n0.220196 0.779804 0.220196 Cl\n0.779804 0.220196 0.779804 Cl\n0.220196 0.220196 0.779804 Cl\n0.779804 0.779804 0.220196 Cl\n",
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"formula_full": "Cs2 Mn1 Cl6",
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},
{
"id": "mp-1207261",
"created_at": "2022-09-04T14:41:09.665930Z",
"structure_string": "Tm2 Br2 F1\n1.0\n3.860883 0.000000 0.000000\n0.000000 3.860883 0.000000\n0.000000 0.000000 13.198992\nTm Br F\n2 2 1\ndirect\n0.500000 0.500000 0.163898 Tm\n0.500000 0.500000 0.836102 Tm\n0.500000 0.500000 0.645972 Br\n0.500000 0.500000 0.354028 Br\n0.500000 0.500000 0.000000 F\n",
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{
"id": "mp-1112416",
"created_at": "2022-09-04T14:40:15.061582Z",
"structure_string": "Rb2 Tb1 Cu1 Cl6\n1.0\n0.000000 5.220694 5.220694\n5.220694 0.000000 5.220694\n5.220694 5.220694 0.000000\nRb Tb Cu Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.000000 0.000000 0.000000 Tb\n0.500000 0.500000 0.500000 Cu\n0.745932 0.254068 0.254068 Cl\n0.254068 0.254068 0.745932 Cl\n0.254068 0.745932 0.745932 Cl\n0.254068 0.745932 0.254068 Cl\n0.745932 0.254068 0.745932 Cl\n0.745932 0.745932 0.254068 Cl\n",
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"density": 3.5366863561841337,
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"formula_full": "Rb2 Tb1 Cu1 Cl6",
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"spacegroup": 225
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{
"id": "mp-1188185",
"created_at": "2022-09-04T14:43:53.039193Z",
"structure_string": "Yb8 Se12\n1.0\n0.000000 5.843586 14.097031\n3.907498 0.000000 14.097031\n3.907498 5.843586 0.000000\nYb Se\n8 12\ndirect\n0.346405 0.346405 0.153595 Yb\n0.153595 0.153595 0.346405 Yb\n0.903595 0.903595 0.096405 Yb\n0.096405 0.096405 0.903595 Yb\n0.994944 0.994944 0.505056 Yb\n0.505056 0.505056 0.994944 Yb\n0.255056 0.255056 0.744944 Yb\n0.744944 0.744944 0.255056 Yb\n0.097457 0.402543 0.402543 Se\n0.402543 0.097457 0.097457 Se\n0.152543 0.847457 0.847457 Se\n0.847457 0.152543 0.152543 Se\n0.656243 0.191145 0.841110 Se\n0.841110 0.311503 0.656243 Se\n0.311503 0.841110 0.191145 Se\n0.191145 0.656243 0.311503 Se\n0.593757 0.058855 0.408890 Se\n0.408890 0.938497 0.593757 Se\n0.938497 0.408890 0.058855 Se\n0.058855 0.593757 0.938497 Se\n",
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"density": 6.014672577937392,
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"volume": 643.7775900327404,
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"formula_full": "Yb8 Se12",
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"formula_anonymous": "A2B3",
"energy": -86.28286208999998,
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"updated_at": "2021-11-28T01:36:23.842000Z",
"spacegroup": 70
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{
"id": "mp-1095151",
"created_at": "2022-09-04T14:44:23.304303Z",
"structure_string": "Ba2 Cd2 As2 F2\n1.0\n4.483155 0.000000 0.000000\n0.000000 4.483155 0.000000\n0.000000 0.000000 9.653355\nBa Cd As F\n2 2 2 2\ndirect\n0.000000 0.500000 0.845079 Ba\n0.500000 0.000000 0.154921 Ba\n0.500000 0.500000 0.500000 Cd\n0.000000 0.000000 0.500000 Cd\n0.000000 0.500000 0.321944 As\n0.500000 0.000000 0.678056 As\n0.500000 0.500000 0.000000 F\n0.000000 0.000000 0.000000 F\n",
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"density": 5.882470652399688,
"density_atomic": 0.041232930375779006,
"volume": 194.01968104356098,
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"formula_full": "Ba2 Cd2 As2 F2",
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"spacegroup": 129
},
{
"id": "mp-1173513",
"created_at": "2022-09-04T14:46:52.927306Z",
"structure_string": "Na2 Sb2 S4\n1.0\n-2.790768 2.790768 5.769350\n2.790768 -2.790768 5.769350\n2.790768 2.790768 -5.769350\nNa Sb S\n2 2 4\ndirect\n0.500000 0.500000 0.000000 Na\n0.250000 0.750000 0.500000 Na\n0.000000 0.000000 0.000000 Sb\n0.750000 0.250000 0.500000 Sb\n0.761015 0.761015 0.000000 S\n0.238985 0.238985 0.000000 S\n0.988985 0.488985 0.500000 S\n0.511015 0.011015 0.500000 S\n",
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"density": 3.8595895814353156,
"density_atomic": 0.04450979972523499,
"volume": 179.73569976466038,
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"formula_full": "Na2 Sb2 S4",
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"formula_anonymous": "ABC2",
"energy": -34.51306294,
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"updated_at": "2021-11-28T01:37:43.595000Z",
"spacegroup": 141
},
{
"id": "mp-755463",
"created_at": "2022-09-04T14:47:00.663049Z",
"structure_string": "Li6 Sb2 S6\n1.0\n6.816278 -3.568464 0.000000\n6.816278 3.568464 0.000000\n4.948113 0.000000 5.891670\nLi Sb S\n6 2 6\ndirect\n0.366151 0.091967 0.686913 Li\n0.908033 0.313087 0.633849 Li\n0.686913 0.366151 0.091967 Li\n0.313087 0.633849 0.908033 Li\n0.091967 0.686913 0.366151 Li\n0.633849 0.908033 0.313087 Li\n0.181540 0.181540 0.181540 Sb\n0.818460 0.818460 0.818460 Sb\n0.768993 0.035947 0.433505 S\n0.566495 0.231007 0.964053 S\n0.035947 0.433505 0.768993 S\n0.964053 0.566495 0.231007 S\n0.433505 0.768993 0.035947 S\n0.231007 0.964053 0.566495 S\n",
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"formula_full": "Li6 Sb2 S6",
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{
"id": "mp-541646",
"created_at": "2022-09-04T14:43:04.032174Z",
"structure_string": "Cs6 Ru4 Cl18\n1.0\n3.753602 -6.501429 0.000000\n3.753602 6.501429 0.000000\n0.000000 0.000000 17.981054\nCs Ru Cl\n6 4 18\ndirect\n0.000000 0.000000 0.250000 Cs\n0.000000 0.000000 0.750000 Cs\n0.333333 0.666667 0.071565 Cs\n0.666667 0.333333 0.571565 Cs\n0.666667 0.333333 0.928435 Cs\n0.333333 0.666667 0.428435 Cs\n0.333333 0.666667 0.824307 Ru\n0.666667 0.333333 0.324307 Ru\n0.666667 0.333333 0.175693 Ru\n0.333333 0.666667 0.675693 Ru\n0.512802 0.025603 0.250000 Cl\n0.487198 0.512802 0.750000 Cl\n0.025603 0.512802 0.750000 Cl\n0.974397 0.487198 0.250000 Cl\n0.512802 0.487198 0.250000 Cl\n0.487198 0.974397 0.750000 Cl\n0.814699 0.629398 0.099308 Cl\n0.185301 0.814699 0.599308 Cl\n0.629398 0.814699 0.599308 Cl\n0.370602 0.185301 0.099308 Cl\n0.814699 0.185301 0.099308 Cl\n0.185301 0.370602 0.900692 Cl\n0.185301 0.814699 0.900692 Cl\n0.185301 0.370602 0.599308 Cl\n0.629398 0.814699 0.900692 Cl\n0.370602 0.185301 0.400692 Cl\n0.814699 0.629398 0.400692 Cl\n0.814699 0.185301 0.400692 Cl\n",
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"structure_string": "Al2 Hg4 O4 F10\n1.0\n-3.902168 3.902168 4.371376\n3.902168 -3.902168 4.371376\n3.902168 3.902168 -4.371376\nAl Hg O F\n2 4 4 10\ndirect\n0.724303 0.724303 0.000000 Al\n0.224303 0.224303 0.000000 Al\n0.325076 0.825076 0.164003 Hg\n0.661073 0.161073 0.835997 Hg\n0.161073 0.325076 0.500000 Hg\n0.825076 0.661073 0.500000 Hg\n0.133059 0.633059 0.763450 O\n0.869609 0.369609 0.236550 O\n0.369609 0.133059 0.500000 O\n0.633059 0.869609 0.500000 O\n0.517919 0.517919 0.000000 F\n0.017919 0.017919 0.000000 F\n0.526398 0.750622 0.771990 F\n0.978631 0.754408 0.228010 F\n0.478631 0.250622 0.224224 F\n0.026398 0.254408 0.775776 F\n0.754407 0.526398 0.775776 F\n0.750622 0.978631 0.224224 F\n0.254407 0.478631 0.228010 F\n0.250622 0.026398 0.771990 F\n",
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"structure_string": "Si4 P16 H32\n1.0\n7.620179 0.000000 0.000000\n0.000000 11.302596 0.000000\n0.000000 2.057948 11.214384\nSi P H\n4 16 32\ndirect\n0.939945 0.752293 0.355352 Si\n0.439945 0.247707 0.144648 Si\n0.060055 0.247707 0.644648 Si\n0.560055 0.752293 0.855352 Si\n0.844443 0.706747 0.906884 P\n0.344443 0.293253 0.593116 P\n0.155557 0.293253 0.093116 P\n0.655557 0.706747 0.406884 P\n0.068073 0.805593 0.518528 P\n0.568073 0.194407 0.981472 P\n0.931927 0.194407 0.481472 P\n0.431927 0.805593 0.018528 P\n0.539499 0.914240 0.705170 P\n0.039499 0.085760 0.794830 P\n0.460501 0.085760 0.294830 P\n0.960501 0.914240 0.205170 P\n0.074067 0.588579 0.304387 P\n0.574067 0.411421 0.195613 P\n0.925933 0.411421 0.695613 P\n0.425933 0.588579 0.804387 P\n0.257250 0.799909 0.973766 H\n0.757250 0.200091 0.526234 H\n0.742750 0.200091 0.026234 H\n0.242750 0.799909 0.473766 H\n0.427136 0.684032 0.081554 H\n0.927136 0.315968 0.418446 H\n0.572864 0.315968 0.918446 H\n0.072864 0.684032 0.581554 H\n0.837204 0.984854 0.257560 H\n0.337204 0.015146 0.242440 H\n0.162796 0.015146 0.742440 H\n0.662796 0.984854 0.757560 H\n0.830180 0.870083 0.133710 H\n0.330180 0.129917 0.366290 H\n0.169820 0.129917 0.866290 H\n0.669820 0.870083 0.633710 H\n0.500934 0.605868 0.687456 H\n0.000934 0.394132 0.812544 H\n0.499066 0.394132 0.312544 H\n0.999066 0.605868 0.187456 H\n0.697922 0.591850 0.476786 H\n0.197922 0.408150 0.023214 H\n0.302078 0.408150 0.523214 H\n0.802078 0.591850 0.976786 H\n0.623173 0.656915 0.302090 H\n0.123173 0.343085 0.197910 H\n0.376827 0.343085 0.697910 H\n0.876827 0.656915 0.802090 H\n0.268360 0.651351 0.763241 H\n0.768360 0.348649 0.736759 H\n0.731640 0.348649 0.236759 H\n0.231640 0.651351 0.263241 H\n",
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"elements": [
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],
"chemical_system": "H-P-Si",
"density": 1.100600915971155,
"density_atomic": 0.0538374576339176,
"volume": 965.8702748110453,
"volume_molar": 11.185782213099994,
"formula_full": "Si4 P16 H32",
"formula_reduced": "Si(PH2)4",
"formula_anonymous": "AB4C8",
"energy": -224.32594533,
"energy_per_atom": -4.313960487115384,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -218.59794533,
"band_gap": 3.929,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0037588,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:15.855000Z",
"spacegroup": 14
},
{
"id": "mp-1110725",
"created_at": "2022-09-04T14:39:36.510785Z",
"structure_string": "Rb3 Tb1 Cl6\n1.0\n0.000000 5.765891 5.765891\n5.765891 0.000000 5.765891\n5.765891 5.765891 0.000000\nRb Tb Cl\n3 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500000 Rb\n0.000000 0.000000 0.000000 Tb\n0.770353 0.229647 0.229647 Cl\n0.229647 0.229647 0.770353 Cl\n0.229647 0.770353 0.770353 Cl\n0.229647 0.770353 0.229647 Cl\n0.770353 0.229647 0.770353 Cl\n0.770353 0.770353 0.229647 Cl\n",
"nsites": 10,
"nelements": 3,
"elements": [
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"Tb",
"Cl"
],
"chemical_system": "Cl-Rb-Tb",
"density": 2.7202686097768938,
"density_atomic": 0.026083791499195208,
"volume": 383.37984722460845,
"volume_molar": 23.087674045338876,
"formula_full": "Rb3 Tb1 Cl6",
"formula_reduced": "Rb3TbCl6",
"formula_anonymous": "AB3C6",
"energy": -43.13929973,
"energy_per_atom": -4.313929973,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -39.45529973,
"band_gap": 4.6827,
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"is_magnetic": false,
"total_magnetization": 5.9e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:24.480000Z",
"spacegroup": 225
}
]
}