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{
"id": "mp-1207415",
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"structure_string": "Zr6 Be15 Co8\n1.0\n0.000000 5.501994 5.501994\n5.501994 0.000000 5.501994\n5.501994 5.501994 0.000000\nZr Be Co\n6 15 8\ndirect\n0.711999 0.288001 0.288001 Zr\n0.288001 0.711999 0.711999 Zr\n0.288001 0.711999 0.288001 Zr\n0.711999 0.288001 0.711999 Zr\n0.288001 0.288001 0.711999 Zr\n0.711999 0.711999 0.288001 Zr\n0.321254 0.321254 0.321254 Be\n0.678746 0.678746 0.678746 Be\n0.321254 0.321254 0.036239 Be\n0.321254 0.036239 0.321254 Be\n0.678746 0.678746 0.963761 Be\n0.678746 0.963761 0.678746 Be\n0.036239 0.321254 0.321254 Be\n0.963761 0.678746 0.678746 Be\n0.500000 0.000000 0.000000 Be\n0.000000 0.500000 0.500000 Be\n0.000000 0.500000 0.000000 Be\n0.500000 0.000000 0.500000 Be\n0.000000 0.000000 0.500000 Be\n0.500000 0.500000 0.000000 Be\n0.000000 0.000000 0.000000 Be\n0.124897 0.124897 0.124896 Co\n0.875104 0.875104 0.875103 Co\n0.124897 0.124897 0.625310 Co\n0.124897 0.625311 0.124896 Co\n0.875104 0.875104 0.374689 Co\n0.875104 0.374689 0.875104 Co\n0.625311 0.124897 0.124896 Co\n0.374689 0.875104 0.875103 Co\n",
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{
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"formula_full": "Ti4 Ga1 Co2 Si1",
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"spacegroup": 160
},
{
"id": "mp-936",
"created_at": "2022-09-04T14:46:55.186812Z",
"structure_string": "Hg4 Pt1\n1.0\n-3.193207 3.193207 3.193207\n3.193207 -3.193207 3.193207\n3.193207 3.193207 -3.193207\nHg Pt\n4 1\ndirect\n0.500000 0.500000 0.500000 Hg\n0.000000 0.000000 0.500000 Hg\n0.500000 0.000000 0.000000 Hg\n0.000000 0.500000 0.000000 Hg\n0.000000 0.000000 0.000000 Pt\n",
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{
"id": "mp-866020",
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"structure_string": "Yb1 Sm1 Hg2\n1.0\n0.000000 3.766563 3.766563\n3.766563 0.000000 3.766563\n3.766563 3.766563 0.000000\nYb Sm Hg\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Yb\n0.500000 0.500000 0.500000 Sm\n0.250000 0.250000 0.250000 Hg\n0.750000 0.750000 0.750000 Hg\n",
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"density": 11.258220140726168,
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{
"id": "mp-1185676",
"created_at": "2022-09-04T14:46:54.758716Z",
"structure_string": "Mg16 Al12 I1\n1.0\n9.018326 0.000000 0.000000\n-2.774542 8.646857 0.000000\n-2.789608 -3.948542 7.749479\nMg Al I\n16 12 1\ndirect\n0.324286 0.318791 0.323948 Mg\n0.001284 0.999505 0.001429 Mg\n0.001704 0.655942 0.001800 Mg\n0.312756 0.708082 0.312630 Mg\n0.671426 0.986441 0.386151 Mg\n0.598901 0.599344 0.293130 Mg\n0.007941 0.407381 0.691060 Mg\n0.006207 0.012432 0.652450 Mg\n0.719174 0.322983 0.320187 Mg\n0.404185 0.680663 0.997841 Mg\n0.997299 0.681361 0.404284 Mg\n0.320432 0.323292 0.718977 Mg\n0.653240 0.013272 0.006513 Mg\n0.691401 0.408370 0.008604 Mg\n0.293844 0.599133 0.598905 Mg\n0.385201 0.986202 0.670560 Mg\n0.842007 0.187470 0.842877 Al\n0.637117 0.841098 0.636745 Al\n0.346643 0.976903 0.158174 Al\n0.194557 0.370292 0.006840 Al\n0.833951 0.661141 0.642436 Al\n0.179881 0.812891 0.810219 Al\n0.376697 0.184104 0.997259 Al\n0.996121 0.183165 0.376603 Al\n0.810035 0.812027 0.179809 Al\n0.641739 0.659244 0.833251 Al\n0.006485 0.369049 0.193377 Al\n0.158705 0.977411 0.347869 Al\n0.586785 0.262016 0.586076 I\n",
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],
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"density": 2.306989621525555,
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"volume": 604.3057309143785,
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"formula_full": "Mg16 Al12 I1",
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},
{
"id": "mp-554631",
"created_at": "2022-09-04T14:46:54.585336Z",
"structure_string": "Sb8 P12 O48\n1.0\n8.871309 0.000000 0.000000\n0.000000 8.544703 0.000000\n0.000000 8.300693 12.103892\nSb P O\n8 12 48\ndirect\n0.033265 0.637176 0.614161 Sb\n0.030525 0.865119 0.883517 Sb\n0.466735 0.637176 0.114161 Sb\n0.969475 0.134881 0.116483 Sb\n0.530525 0.134881 0.616483 Sb\n0.966735 0.362824 0.385839 Sb\n0.533265 0.362824 0.885839 Sb\n0.469475 0.865119 0.383517 Sb\n0.116526 0.750294 0.353113 P\n0.618022 0.526850 0.353202 P\n0.381978 0.473150 0.646798 P\n0.257005 0.042090 0.995611 P\n0.883474 0.249706 0.646887 P\n0.757005 0.957910 0.504389 P\n0.881978 0.526850 0.853202 P\n0.742995 0.957910 0.004389 P\n0.242995 0.042090 0.495611 P\n0.616526 0.249706 0.146887 P\n0.118022 0.473150 0.146798 P\n0.383474 0.750294 0.853113 P\n0.223448 0.493980 0.686065 O\n0.904984 0.349070 0.520304 O\n0.065718 0.610269 0.322675 O\n0.664790 0.762763 0.048385 O\n0.807158 0.957917 0.101680 O\n0.861141 0.992243 0.918345 O\n0.480046 0.931309 0.789100 O\n0.934282 0.389731 0.677325 O\n0.011991 0.379302 0.249224 O\n0.374628 0.337664 0.609070 O\n0.213982 0.781466 0.826485 O\n0.556964 0.329057 0.442765 O\n0.404984 0.650930 0.979696 O\n0.192842 0.042083 0.898320 O\n0.519954 0.068691 0.210900 O\n0.835210 0.762763 0.548385 O\n0.488009 0.379302 0.749224 O\n0.307158 0.042083 0.398320 O\n0.164790 0.237237 0.451615 O\n0.565718 0.389731 0.177325 O\n0.335210 0.237237 0.951615 O\n0.786018 0.218534 0.173515 O\n0.713982 0.218534 0.673515 O\n0.361141 0.007757 0.581655 O\n0.276552 0.493980 0.186065 O\n0.511991 0.620698 0.250776 O\n0.980046 0.068691 0.710900 O\n0.138859 0.007757 0.081655 O\n0.776552 0.506020 0.313935 O\n0.443036 0.670943 0.557235 O\n0.286018 0.781466 0.326485 O\n0.625372 0.662336 0.390930 O\n0.638859 0.992243 0.418345 O\n0.988009 0.620698 0.750776 O\n0.019954 0.931309 0.289100 O\n0.943036 0.329057 0.942765 O\n0.723448 0.506020 0.813935 O\n0.095016 0.650930 0.479696 O\n0.378772 0.885898 0.061147 O\n0.692842 0.957917 0.601680 O\n0.434282 0.610269 0.822675 O\n0.595016 0.349070 0.020304 O\n0.874628 0.662336 0.890930 O\n0.621228 0.114102 0.938853 O\n0.125372 0.337664 0.109070 O\n0.056964 0.670943 0.057235 O\n0.121228 0.885898 0.561147 O\n0.878772 0.114102 0.438853 O\n",
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{
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"structure_string": "P6 Au4\n1.0\n7.295305 2.969458 0.000000\n-7.295305 2.969458 0.000000\n0.000000 1.466664 4.532272\nP Au\n6 4\ndirect\n0.682850 0.682850 0.529272 P\n0.317150 0.317150 0.470728 P\n0.207636 0.450168 0.179696 P\n0.549832 0.792364 0.820304 P\n0.450168 0.207636 0.179696 P\n0.792364 0.549832 0.820304 P\n0.108312 0.891688 0.000000 Au\n0.891688 0.108312 0.000000 Au\n0.000000 0.500000 0.500000 Au\n0.500000 0.000000 0.500000 Au\n",
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{
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{
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{
"id": "mp-1246977",
"created_at": "2022-09-04T14:46:55.110941Z",
"structure_string": "Nb2 Cr6 Ag4 S16\n1.0\n6.637987 0.013940 0.000000\n0.043733 13.703877 0.000000\n0.000000 0.000000 5.785296\nNb Cr Ag S\n2 6 4 16\ndirect\n0.250000 0.250000 0.500000 Nb\n0.750000 0.750000 0.500000 Nb\n0.039416 0.249076 0.986708 Cr\n0.960584 0.750924 0.986708 Cr\n0.460584 0.250924 0.013292 Cr\n0.539416 0.749076 0.013292 Cr\n0.750000 0.250000 0.500000 Cr\n0.250000 0.750000 0.500000 Cr\n0.000000 0.000000 0.345637 Ag\n0.500000 0.500000 0.654363 Ag\n0.000000 0.500000 0.023162 Ag\n0.500000 0.000000 0.976838 Ag\n0.255535 0.365056 0.839479 S\n0.744465 0.634944 0.839479 S\n0.753818 0.158588 0.157043 S\n0.246182 0.841412 0.157043 S\n0.244465 0.134944 0.160521 S\n0.755535 0.865056 0.160521 S\n0.746182 0.341412 0.842957 S\n0.253818 0.658588 0.842957 S\n0.989151 0.143955 0.675384 S\n0.010849 0.856045 0.675384 S\n0.510849 0.356045 0.324616 S\n0.489151 0.643955 0.324616 S\n0.991903 0.353693 0.322042 S\n0.008097 0.646307 0.322042 S\n0.508097 0.146307 0.677958 S\n0.491903 0.853693 0.677958 S\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Nb",
"Cr",
"Ag",
"S"
],
"chemical_system": "Ag-Cr-Nb-S",
"density": 4.550958008305367,
"density_atomic": 0.053205374967571814,
"volume": 526.2626194640249,
"volume_molar": 11.318669896923835,
"formula_full": "Nb2 Cr6 Ag4 S16",
"formula_reduced": "NbCr3(AgS4)2",
"formula_anonymous": "AB2C3D8",
"energy": -178.27438607,
"energy_per_atom": -6.366942359642857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -170.22638607,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.9990731,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:49.739000Z",
"spacegroup": 13
},
{
"id": "mp-1224862",
"created_at": "2022-09-04T14:46:55.759248Z",
"structure_string": "Ga4 Bi3 As1\n1.0\n14.399134 -2.250023 0.000000\n14.399134 2.250023 0.000000\n14.047543 0.000000 3.881262\nGa Bi As\n4 3 1\ndirect\n0.057912 0.057912 0.057912 Ga\n0.812080 0.812080 0.812080 Ga\n0.563963 0.563963 0.563963 Ga\n0.317389 0.317389 0.317389 Ga\n0.747551 0.747551 0.747551 Bi\n0.499617 0.499617 0.499617 Bi\n0.251974 0.251974 0.251974 Bi\n0.999514 0.999514 0.999514 As\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Ga",
"Bi",
"As"
],
"chemical_system": "As-Bi-Ga",
"density": 6.475648289769987,
"density_atomic": 0.031810002277205075,
"volume": 251.49322311532086,
"volume_molar": 18.93159487233185,
"formula_full": "Ga4 Bi3 As1",
"formula_reduced": "Ga4Bi3As",
"formula_anonymous": "AB3C4",
"energy": -28.34534114,
"energy_per_atom": -3.5431676425,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -28.34534114,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0046422,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:50.280000Z",
"spacegroup": 160
}
]
}