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{
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{
"id": "mp-6057",
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"structure_string": "Tl4 Sn4 P4 S16\n1.0\n6.798439 0.000000 0.000000\n0.000000 8.958344 0.000000\n0.000000 0.000000 12.228107\nTl Sn P S\n4 4 4 16\ndirect\n0.997620 0.632124 0.109855 Tl\n0.497620 0.367876 0.890145 Tl\n0.997620 0.867876 0.609855 Tl\n0.497620 0.132124 0.390145 Tl\n0.047148 0.114586 0.129361 Sn\n0.547148 0.885414 0.870639 Sn\n0.047148 0.385414 0.629361 Sn\n0.547148 0.614586 0.370639 Sn\n0.976500 0.131244 0.845149 P\n0.476500 0.868756 0.154851 P\n0.976500 0.368756 0.345149 P\n0.476500 0.631244 0.654851 P\n0.993309 0.196688 0.457329 S\n0.493309 0.803312 0.542671 S\n0.993309 0.303312 0.957329 S\n0.493309 0.696688 0.042671 S\n0.724177 0.866585 0.251422 S\n0.224177 0.133415 0.748578 S\n0.724177 0.633415 0.751422 S\n0.224177 0.366585 0.248578 S\n0.951316 0.931427 0.929671 S\n0.451316 0.068573 0.070329 S\n0.951316 0.568573 0.429671 S\n0.451316 0.431427 0.570329 S\n0.241331 0.843843 0.256290 S\n0.741331 0.156157 0.743710 S\n0.241331 0.656157 0.756290 S\n0.741331 0.343843 0.243710 S\n",
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"formula_full": "Tl4 Sn4 P4 S16",
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},
{
"id": "mp-669914",
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"structure_string": "Pr3 Tl3 Pd3\n1.0\n4.616946 -7.996785 0.000000\n4.616946 7.996785 0.000000\n0.000000 0.000000 3.241741\nPr Tl Pd\n3 3 3\ndirect\n0.000000 0.622586 0.500000 Pr\n0.622586 0.000000 0.500000 Pr\n0.377414 0.377414 0.500000 Pr\n0.000000 0.295437 0.500000 Tl\n0.295437 0.000000 0.500000 Tl\n0.704563 0.704563 0.500000 Tl\n0.000000 0.000000 0.500000 Pd\n0.666667 0.333333 0.000000 Pd\n0.333333 0.666667 0.000000 Pd\n",
"nsites": 9,
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"elements": [
"Pr",
"Tl",
"Pd"
],
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"density_atomic": 0.037597934340618026,
"volume": 239.37485284336663,
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"formula_full": "Pr3 Tl3 Pd3",
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"updated_at": "2021-11-28T01:36:20.572000Z",
"spacegroup": 189
},
{
"id": "mp-7771",
"created_at": "2022-09-04T14:43:21.229624Z",
"structure_string": "Sr1 Cd2 As2\n1.0\n2.262946 -3.919538 0.000000\n2.262946 3.919538 0.000000\n0.000000 0.000000 7.496635\nSr Cd As\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Sr\n0.333333 0.666667 0.632489 Cd\n0.666667 0.333333 0.367511 Cd\n0.666667 0.333333 0.750418 As\n0.333333 0.666667 0.249582 As\n",
"nsites": 5,
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"elements": [
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"Cd",
"As"
],
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"density": 5.772363281423372,
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"volume": 132.98584948411388,
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"formula_full": "Sr1 Cd2 As2",
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"energy": -15.97752752,
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"updated_at": "2021-11-28T01:36:04.826000Z",
"spacegroup": 164
},
{
"id": "mp-21801",
"created_at": "2022-09-04T14:46:06.122895Z",
"structure_string": "Rb32 Pb8 O24\n1.0\n6.928915 0.000000 0.000000\n0.000000 12.251434 0.000000\n0.000000 0.000000 20.052157\nRb Pb O\n32 8 24\ndirect\n0.956448 0.385361 0.202873 Rb\n0.456448 0.114639 0.797127 Rb\n0.043552 0.885361 0.297127 Rb\n0.543552 0.614639 0.702873 Rb\n0.043552 0.614639 0.797127 Rb\n0.543552 0.885361 0.202873 Rb\n0.956448 0.114639 0.702873 Rb\n0.456448 0.385361 0.297127 Rb\n0.766358 0.188174 0.943342 Rb\n0.266358 0.311826 0.056658 Rb\n0.233642 0.688174 0.556658 Rb\n0.733642 0.811826 0.443342 Rb\n0.233642 0.811826 0.056658 Rb\n0.733642 0.688174 0.943342 Rb\n0.766358 0.311826 0.443342 Rb\n0.266358 0.188174 0.556658 Rb\n0.750366 0.055467 0.534870 Rb\n0.250366 0.444533 0.465130 Rb\n0.249634 0.555467 0.965130 Rb\n0.749634 0.944533 0.034870 Rb\n0.249634 0.944533 0.465130 Rb\n0.749634 0.555467 0.534870 Rb\n0.750366 0.444533 0.034870 Rb\n0.250366 0.055467 0.965130 Rb\n0.625973 0.173275 0.151646 Rb\n0.125973 0.326725 0.848354 Rb\n0.374027 0.673275 0.348354 Rb\n0.874027 0.826725 0.651646 Rb\n0.374027 0.826725 0.848354 Rb\n0.874027 0.673275 0.151646 Rb\n0.625973 0.326725 0.651646 Rb\n0.125973 0.173275 0.348354 Rb\n0.607792 0.062408 0.349133 Pb\n0.107792 0.437592 0.650867 Pb\n0.392208 0.562408 0.150867 Pb\n0.892208 0.937592 0.849133 Pb\n0.392208 0.937592 0.650867 Pb\n0.892208 0.562408 0.349133 Pb\n0.607792 0.437592 0.849133 Pb\n0.107792 0.062408 0.150867 Pb\n0.955072 0.356276 0.567331 O\n0.455072 0.143724 0.432669 O\n0.044928 0.856276 0.932669 O\n0.544928 0.643724 0.067331 O\n0.044928 0.643724 0.432669 O\n0.544928 0.856276 0.567331 O\n0.955072 0.143724 0.067331 O\n0.455072 0.356276 0.932669 O\n0.539241 0.400189 0.156572 O\n0.039241 0.099811 0.843428 O\n0.460759 0.900189 0.343428 O\n0.960759 0.599811 0.656572 O\n0.460759 0.599811 0.843428 O\n0.960759 0.900189 0.156572 O\n0.539241 0.099811 0.656572 O\n0.039241 0.400189 0.343428 O\n0.877829 0.485153 0.899622 O\n0.377829 0.014847 0.100378 O\n0.122171 0.985153 0.600378 O\n0.622171 0.514847 0.399622 O\n0.122171 0.514847 0.100378 O\n0.622171 0.985153 0.899622 O\n0.877829 0.014847 0.399622 O\n0.377829 0.485153 0.600378 O\n",
"nsites": 64,
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"elements": [
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"O"
],
"chemical_system": "O-Pb-Rb",
"density": 4.659621534771096,
"density_atomic": 0.03759817104064087,
"volume": 1702.2104594082696,
"volume_molar": 16.017110921407603,
"formula_full": "Rb32 Pb8 O24",
"formula_reduced": "Rb4PbO3",
"formula_anonymous": "AB3C4",
"energy": -270.01591583000004,
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"updated_at": "2021-11-28T01:37:23.834000Z",
"spacegroup": 61
},
{
"id": "mp-1202711",
"created_at": "2022-09-04T14:46:30.889290Z",
"structure_string": "Ba4 Sn8 S20\n1.0\n6.751970 0.000000 0.000000\n0.000000 10.829007 0.000000\n0.000000 0.000000 11.640126\nBa Sn S\n4 8 20\ndirect\n0.250000 0.250000 0.801877 Ba\n0.750000 0.750000 0.698123 Ba\n0.750000 0.750000 0.198123 Ba\n0.250000 0.250000 0.301877 Ba\n0.246372 0.559342 0.527276 Sn\n0.253628 0.940658 0.527276 Sn\n0.746372 0.440658 0.972724 Sn\n0.753628 0.059342 0.972724 Sn\n0.753628 0.440658 0.472724 Sn\n0.746372 0.059342 0.472724 Sn\n0.253628 0.559342 0.027276 Sn\n0.246372 0.940658 0.027276 Sn\n0.071397 0.134476 0.564293 S\n0.428603 0.365524 0.564293 S\n0.571397 0.865524 0.935707 S\n0.928603 0.634476 0.935707 S\n0.928603 0.865524 0.435707 S\n0.571397 0.634476 0.435707 S\n0.428603 0.134476 0.064293 S\n0.071397 0.365524 0.064293 S\n0.049577 0.971813 0.851780 S\n0.450423 0.528187 0.851780 S\n0.549577 0.028187 0.648220 S\n0.950423 0.471813 0.648220 S\n0.950423 0.028187 0.148220 S\n0.549577 0.471813 0.148220 S\n0.450423 0.971813 0.351780 S\n0.049577 0.528187 0.351780 S\n0.750000 0.250000 0.847130 S\n0.250000 0.750000 0.652870 S\n0.250000 0.750000 0.152870 S\n0.750000 0.250000 0.347130 S\n",
"nsites": 32,
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],
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"density": 4.175846193178983,
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"volume": 851.0926105421453,
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"formula_full": "Ba4 Sn8 S20",
"formula_reduced": "BaSn2S5",
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"energy": -159.14665649,
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"spacegroup": 56
},
{
"id": "mp-571180",
"created_at": "2022-09-04T14:46:08.292124Z",
"structure_string": "Rb2 W6 Cl18\n1.0\n4.808624 -8.328781 0.000000\n4.808624 8.328781 0.000000\n0.000000 0.000000 8.632943\nRb W Cl\n2 6 18\ndirect\n0.666667 0.333333 0.442853 Rb\n0.333333 0.666667 0.557147 Rb\n0.831515 0.813104 0.873284 W\n0.813104 0.981589 0.126716 W\n0.018411 0.831515 0.126716 W\n0.981589 0.168485 0.873284 W\n0.168485 0.186896 0.126716 W\n0.186896 0.018411 0.873284 W\n0.036912 0.633319 0.300638 Cl\n0.758922 0.171895 0.997925 Cl\n0.828105 0.587027 0.997925 Cl\n0.189255 0.209931 0.689273 Cl\n0.209931 0.020676 0.310727 Cl\n0.979324 0.189255 0.310727 Cl\n0.963088 0.366681 0.699362 Cl\n0.020676 0.810745 0.689273 Cl\n0.810745 0.790069 0.310727 Cl\n0.587027 0.758922 0.002075 Cl\n0.633319 0.596406 0.699362 Cl\n0.412973 0.241078 0.997925 Cl\n0.790069 0.979324 0.689273 Cl\n0.171895 0.412973 0.002075 Cl\n0.596406 0.963088 0.300638 Cl\n0.403594 0.036912 0.699362 Cl\n0.366681 0.403594 0.300638 Cl\n0.241078 0.828105 0.002075 Cl\n",
"nsites": 26,
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],
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{
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"structure_string": "Ba1 Sc1 Ir1\n1.0\n0.000000 3.416924 3.416924\n3.416924 0.000000 3.416924\n3.416924 3.416924 0.000000\nBa Sc Ir\n1 1 1\ndirect\n0.750000 0.750000 0.750000 Ba\n0.500000 0.500000 0.500000 Sc\n0.000000 0.000000 0.000000 Ir\n",
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{
"id": "mp-673171",
"created_at": "2022-09-04T14:48:17.792638Z",
"structure_string": "Br1\n1.0\n-1.880400 1.880400 1.880400\n1.880400 -1.880400 1.880400\n1.880400 1.880400 -1.880400\nBr\n1\ndirect\n0.000000 0.000000 0.000000 Br\n",
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{
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"created_at": "2022-09-04T14:41:19.564982Z",
"structure_string": "Pm8 Se12\n1.0\n4.151346 0.000000 0.000000\n0.000000 11.181297 0.000000\n0.000000 0.000000 11.459335\nPm Se\n8 12\ndirect\n0.250000 0.997875 0.693694 Pm\n0.750000 0.002125 0.306306 Pm\n0.750000 0.497875 0.806306 Pm\n0.250000 0.502125 0.193694 Pm\n0.250000 0.312943 0.511722 Pm\n0.750000 0.687057 0.488278 Pm\n0.750000 0.812943 0.988278 Pm\n0.250000 0.187057 0.011722 Pm\n0.750000 0.055778 0.879930 Se\n0.250000 0.944222 0.120070 Se\n0.250000 0.555778 0.620070 Se\n0.750000 0.444222 0.379930 Se\n0.250000 0.874693 0.455151 Se\n0.750000 0.125307 0.544849 Se\n0.750000 0.374693 0.044849 Se\n0.250000 0.625307 0.955151 Se\n0.250000 0.301922 0.772186 Se\n0.750000 0.698078 0.227814 Se\n0.750000 0.801922 0.727814 Se\n0.250000 0.198078 0.272186 Se\n",
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{
"id": "mp-541355",
"created_at": "2022-09-04T14:46:25.551813Z",
"structure_string": "Rb8 Tc12 Se24\n1.0\n5.140833 8.964111 0.000000\n-5.140833 8.964111 0.000000\n0.000000 0.310780 12.696457\nRb Tc Se\n8 12 24\ndirect\n0.619286 0.380714 0.250000 Rb\n0.380714 0.619286 0.750000 Rb\n0.219518 0.780482 0.250000 Rb\n0.780482 0.219518 0.750000 Rb\n0.362683 0.862772 0.981195 Rb\n0.137228 0.637317 0.518805 Rb\n0.637317 0.137228 0.018805 Rb\n0.862772 0.362683 0.481195 Rb\n0.681320 0.996722 0.476795 Tc\n0.003278 0.318680 0.023205 Tc\n0.318680 0.003278 0.523205 Tc\n0.996722 0.681320 0.976795 Tc\n0.535024 0.885549 0.377516 Tc\n0.114451 0.464976 0.122484 Tc\n0.464976 0.114451 0.622484 Tc\n0.885549 0.535024 0.877516 Tc\n0.399943 0.177157 0.417799 Tc\n0.822843 0.600057 0.082201 Tc\n0.600057 0.822843 0.582201 Tc\n0.177157 0.399943 0.917799 Tc\n0.737014 0.932312 0.668899 Se\n0.067688 0.262986 0.831101 Se\n0.262986 0.067688 0.331101 Se\n0.932312 0.737014 0.168899 Se\n0.279537 0.201075 0.063271 Se\n0.798925 0.720463 0.436729 Se\n0.720463 0.798925 0.936729 Se\n0.201075 0.279537 0.563271 Se\n0.386957 0.948210 0.715011 Se\n0.051790 0.613043 0.784989 Se\n0.613043 0.051790 0.284989 Se\n0.948210 0.386957 0.215011 Se\n0.457003 0.722915 0.482738 Se\n0.277085 0.542997 0.017262 Se\n0.542997 0.277085 0.517262 Se\n0.722915 0.457003 0.982738 Se\n0.003497 0.927937 0.922630 Se\n0.072063 0.996503 0.577370 Se\n0.996503 0.072063 0.077370 Se\n0.927937 0.003497 0.422630 Se\n0.572978 0.730561 0.201637 Se\n0.269439 0.427022 0.298363 Se\n0.427022 0.269439 0.798363 Se\n0.730561 0.572978 0.701637 Se\n",
"nsites": 44,
"nelements": 3,
"elements": [
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"Tc",
"Se"
],
"chemical_system": "Rb-Se-Tc",
"density": 5.328201095316217,
"density_atomic": 0.037601001544202386,
"volume": 1170.1815960480515,
"volume_molar": 16.015905195824605,
"formula_full": "Rb8 Tc12 Se24",
"formula_reduced": "Rb2(TcSe2)3",
"formula_anonymous": "A2B3C6",
"energy": -260.04679967,
"energy_per_atom": -5.910154537954545,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -248.71879967,
"band_gap": 0.899,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.002066,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:29.256000Z",
"spacegroup": 15
},
{
"id": "mp-569501",
"created_at": "2022-09-04T14:44:26.238476Z",
"structure_string": "Li4 Ca4 Bi4\n1.0\n4.729007 0.000000 0.000000\n0.000000 7.841023 0.000000\n0.000000 0.000000 8.606745\nLi Ca Bi\n4 4 4\ndirect\n0.750000 0.351629 0.069237 Li\n0.750000 0.851629 0.430763 Li\n0.250000 0.148371 0.569237 Li\n0.250000 0.648371 0.930763 Li\n0.250000 0.014041 0.198681 Ca\n0.750000 0.485959 0.698681 Ca\n0.750000 0.985959 0.801319 Ca\n0.250000 0.514041 0.301319 Ca\n0.750000 0.732887 0.103881 Bi\n0.250000 0.267113 0.896119 Bi\n0.250000 0.767113 0.603881 Bi\n0.750000 0.232887 0.396119 Bi\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Li",
"Ca",
"Bi"
],
"chemical_system": "Bi-Ca-Li",
"density": 5.328026984059673,
"density_atomic": 0.03760101994243804,
"volume": 319.1402791299369,
"volume_molar": 16.015897359218087,
"formula_full": "Li4 Ca4 Bi4",
"formula_reduced": "LiCaBi",
"formula_anonymous": "ABC",
"energy": -40.80988395,
"energy_per_atom": -3.4008236625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -40.80988395,
"band_gap": 0.5657999999999999,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0016183,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:36.933000Z",
"spacegroup": 62
},
{
"id": "mp-1212009",
"created_at": "2022-09-04T14:39:19.598065Z",
"structure_string": "K2 Zr12 Mn2 Cl28\n1.0\n6.620885 -7.343093 0.000000\n6.620885 7.343093 0.000000\n0.000000 0.000000 12.033954\nK Zr Mn Cl\n2 12 2 28\ndirect\n0.500000 0.500000 0.000000 K\n0.000000 0.000000 0.500000 K\n0.349251 0.349251 0.389685 Zr\n0.650749 0.650749 0.610315 Zr\n0.150749 0.150749 0.889685 Zr\n0.849251 0.849251 0.110315 Zr\n0.951976 0.191076 0.118227 Zr\n0.048024 0.808924 0.881773 Zr\n0.548024 0.308924 0.618227 Zr\n0.691076 0.451976 0.381773 Zr\n0.451976 0.691076 0.381773 Zr\n0.308924 0.548024 0.618227 Zr\n0.808924 0.048024 0.881773 Zr\n0.191076 0.951976 0.118227 Zr\n0.000000 0.000000 0.000000 Mn\n0.500000 0.500000 0.500000 Mn\n0.117388 0.362872 0.007057 Cl\n0.882612 0.637128 0.992943 Cl\n0.382612 0.137128 0.507057 Cl\n0.862872 0.617388 0.492943 Cl\n0.617388 0.862872 0.492943 Cl\n0.137128 0.382612 0.507057 Cl\n0.637128 0.882612 0.992943 Cl\n0.362872 0.117388 0.007057 Cl\n0.749951 0.250049 0.000000 Cl\n0.250049 0.749951 0.000000 Cl\n0.750049 0.249951 0.500000 Cl\n0.249951 0.750049 0.500000 Cl\n0.899656 0.399656 0.250000 Cl\n0.100345 0.600345 0.750000 Cl\n0.600344 0.100345 0.750000 Cl\n0.399656 0.899656 0.250000 Cl\n0.155053 0.155053 0.259091 Cl\n0.844947 0.844947 0.740909 Cl\n0.344947 0.344947 0.759091 Cl\n0.655053 0.655053 0.240909 Cl\n0.291347 0.535670 0.252743 Cl\n0.708653 0.464330 0.747257 Cl\n0.208653 0.964330 0.752743 Cl\n0.035670 0.791347 0.247257 Cl\n0.791347 0.035670 0.247257 Cl\n0.964330 0.208653 0.752743 Cl\n0.464330 0.708653 0.747257 Cl\n0.535670 0.291347 0.252743 Cl\n",
"nsites": 44,
"nelements": 4,
"elements": [
"K",
"Zr",
"Mn",
"Cl"
],
"chemical_system": "Cl-K-Mn-Zr",
"density": 3.229103497671395,
"density_atomic": 0.037602719981976264,
"volume": 1170.1281189523013,
"volume_molar": 16.01517327173814,
"formula_full": "K2 Zr12 Mn2 Cl28",
"formula_reduced": "KZr6MnCl14",
"formula_anonymous": "ABC6D14",
"energy": -264.90455959,
"energy_per_atom": -6.0205581725,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:34:27.808000Z",
"spacegroup": 64
}
]
}