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{
"id": "mp-1180067",
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{
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{
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"structure_string": "Er1 Bi12 O20\n1.0\n-5.168002 5.168002 5.168002\n5.168002 -5.168002 5.168002\n5.168002 5.168002 -5.168002\nEr Bi O\n1 12 20\ndirect\n0.000000 0.000000 0.000000 Er\n0.858369 0.674456 0.168882 Bi\n0.310513 0.816087 0.141631 Bi\n0.494426 0.325544 0.183912 Bi\n0.816087 0.141631 0.310513 Bi\n0.689487 0.831118 0.505574 Bi\n0.183912 0.494426 0.325544 Bi\n0.831118 0.505574 0.689487 Bi\n0.325544 0.183912 0.494426 Bi\n0.168882 0.858369 0.674456 Bi\n0.505574 0.689487 0.831118 Bi\n0.674456 0.168882 0.858369 Bi\n0.141631 0.310513 0.816088 Bi\n0.756219 0.378607 0.115307 O\n0.640912 0.884693 0.263301 O\n0.000000 0.643047 0.000000 O\n0.643047 0.000000 0.000000 O\n0.359088 0.622389 0.243781 O\n0.736699 0.621393 0.377611 O\n0.000000 0.240151 0.000000 O\n0.240151 0.000000 0.000000 O\n0.622389 0.243781 0.359088 O\n0.115307 0.756219 0.378607 O\n0.356953 0.356953 0.356953 O\n0.000000 0.000000 0.240151 O\n0.377611 0.736699 0.621393 O\n0.884693 0.263301 0.640912 O\n0.759849 0.759849 0.759849 O\n0.621393 0.377611 0.736699 O\n0.243781 0.359088 0.622389 O\n0.263301 0.640912 0.884693 O\n0.378607 0.115307 0.756219 O\n0.000000 0.000000 0.643047 O\n",
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{
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{
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"structure_string": "Sr2 Er2 Al6 Si2 N8 O6\n1.0\n3.047977 -5.279250 0.000000\n3.047977 5.279250 0.000000\n0.000000 0.000000 10.127128\nSr Er Al Si N O\n2 2 6 2 8 6\ndirect\n0.666667 0.333333 0.557613 Sr\n0.333333 0.666667 0.057613 Sr\n0.666667 0.333333 0.937017 Er\n0.333333 0.666667 0.437017 Er\n0.165339 0.330678 0.738107 Al\n0.165339 0.834661 0.738107 Al\n0.834661 0.669322 0.238107 Al\n0.669322 0.834661 0.738107 Al\n0.834661 0.165339 0.238107 Al\n0.330678 0.165339 0.238107 Al\n0.000000 0.000000 0.000383 Si\n0.000000 0.000000 0.500383 Si\n0.000000 0.000000 0.819407 N\n0.000000 0.000000 0.319407 N\n0.154557 0.309114 0.556886 N\n0.154557 0.845443 0.556886 N\n0.845443 0.690886 0.056886 N\n0.690886 0.845443 0.556886 N\n0.845443 0.154557 0.056886 N\n0.309114 0.154557 0.056886 N\n0.490494 0.980988 0.793024 O\n0.490494 0.509506 0.793024 O\n0.509506 0.019012 0.293024 O\n0.019012 0.509506 0.793024 O\n0.509506 0.490494 0.293024 O\n0.980988 0.490494 0.293024 O\n",
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{
"id": "mp-758466",
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"structure_string": "Li16 V4 P8 O36\n1.0\n6.854921 0.000000 0.000000\n0.000000 10.241136 0.000000\n0.000000 0.000000 13.770389\nLi V P O\n16 4 8 36\ndirect\n0.162623 0.395950 0.587584 Li\n0.162623 0.395950 0.912416 Li\n0.095176 0.806270 0.538027 Li\n0.095176 0.806270 0.961973 Li\n0.404824 0.306270 0.038027 Li\n0.404824 0.306270 0.461973 Li\n0.337377 0.895950 0.087584 Li\n0.337377 0.895950 0.412416 Li\n0.662623 0.104050 0.587584 Li\n0.662623 0.104050 0.912416 Li\n0.595176 0.693730 0.538027 Li\n0.595176 0.693730 0.961973 Li\n0.904824 0.193730 0.461973 Li\n0.904824 0.193730 0.038027 Li\n0.837377 0.604050 0.412416 Li\n0.837377 0.604050 0.087584 Li\n0.063765 0.766020 0.250000 V\n0.436235 0.266020 0.750000 V\n0.563765 0.733980 0.250000 V\n0.936235 0.233980 0.750000 V\n0.200713 0.102024 0.916584 P\n0.200713 0.102024 0.583416 P\n0.299287 0.602024 0.083416 P\n0.299287 0.602024 0.416584 P\n0.700713 0.397976 0.583416 P\n0.700713 0.397976 0.916584 P\n0.799287 0.897976 0.083416 P\n0.799287 0.897976 0.416584 P\n0.983097 0.896802 0.150764 O\n0.983097 0.896802 0.349236 O\n0.175858 0.216362 0.509357 O\n0.175858 0.216362 0.990643 O\n0.189885 0.316108 0.750000 O\n0.222213 0.970565 0.968211 O\n0.222213 0.970565 0.531789 O\n0.110574 0.627130 0.355219 O\n0.110574 0.627130 0.144781 O\n0.389426 0.127130 0.644781 O\n0.389426 0.127130 0.855219 O\n0.277787 0.470565 0.031789 O\n0.277787 0.470565 0.468211 O\n0.310115 0.816108 0.250000 O\n0.324142 0.716362 0.009357 O\n0.324142 0.716362 0.490643 O\n0.516903 0.396802 0.650764 O\n0.516903 0.396802 0.849236 O\n0.483097 0.603198 0.150764 O\n0.483097 0.603198 0.349236 O\n0.675858 0.283638 0.509357 O\n0.675858 0.283638 0.990643 O\n0.689885 0.183892 0.750000 O\n0.722213 0.529435 0.531789 O\n0.722213 0.529435 0.968211 O\n0.610574 0.872870 0.144781 O\n0.610574 0.872870 0.355219 O\n0.889426 0.372870 0.644781 O\n0.889426 0.372870 0.855219 O\n0.777787 0.029435 0.031789 O\n0.777787 0.029435 0.468211 O\n0.810115 0.683892 0.250000 O\n0.824142 0.783638 0.490643 O\n0.824142 0.783638 0.009357 O\n0.016903 0.103198 0.650764 O\n0.016903 0.103198 0.849236 O\n",
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{
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{
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{
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"structure_string": "Yb2 Si2 Au2\n1.0\n-2.231620 3.510585 3.826016\n2.231620 -3.510585 3.826016\n2.231620 3.510585 -3.826016\nYb Si Au\n2 2 2\ndirect\n0.293398 0.293398 0.000000 Yb\n0.863938 0.363938 0.500000 Yb\n0.479656 0.660081 0.819575 Si\n0.840506 0.660081 0.180425 Si\n0.266566 0.992151 0.274415 Au\n0.717736 0.992151 0.725585 Au\n",
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"nelements": 3,
"elements": [
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"Si",
"Au"
],
"chemical_system": "Au-Si-Yb",
"density": 11.026967829885374,
"density_atomic": 0.05004316158620327,
"volume": 119.89650153626944,
"volume_molar": 12.033893481382847,
"formula_full": "Yb2 Si2 Au2",
"formula_reduced": "YbSiAu",
"formula_anonymous": "ABC",
"energy": -24.97540154,
"energy_per_atom": -4.162566923333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -25.11740154,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 6.28e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:06.855000Z",
"spacegroup": 44
},
{
"id": "mp-10739",
"created_at": "2022-09-04T14:45:23.164502Z",
"structure_string": "Ti3 P3 Ru3\n1.0\n3.133532 -5.427437 0.000000\n3.133532 5.427437 0.000000\n0.000000 0.000000 3.673049\nTi P Ru\n3 3 3\ndirect\n0.415895 0.415895 0.500000 Ti\n0.584105 0.000000 0.500000 Ti\n0.000000 0.584105 0.500000 Ti\n0.000000 0.000000 0.500000 P\n0.666667 0.333333 0.000000 P\n0.333333 0.666667 0.000000 P\n0.000000 0.250991 0.000000 Ru\n0.250991 0.000000 0.000000 Ru\n0.749009 0.749009 0.000000 Ru\n",
"nsites": 9,
"nelements": 3,
"elements": [
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"P",
"Ru"
],
"chemical_system": "P-Ru-Ti",
"density": 7.173677561144605,
"density_atomic": 0.0720372070710183,
"volume": 124.93543775409418,
"volume_molar": 8.359764356304149,
"formula_full": "Ti3 P3 Ru3",
"formula_reduced": "TiPRu",
"formula_anonymous": "ABC",
"energy": -76.90291554,
"energy_per_atom": -8.544768393333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -76.90291554,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0664693,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:01.508000Z",
"spacegroup": 189
},
{
"id": "mp-1226722",
"created_at": "2022-09-04T14:45:23.951307Z",
"structure_string": "Cd1 Te1\n1.0\n-2.999704 2.999704 1.582997\n2.999704 -2.999704 1.582997\n2.999704 2.999704 -1.582997\nCd Te\n1 1\ndirect\n0.750000 0.250000 0.500000 Cd\n0.000000 0.000000 0.000000 Te\n",
"nsites": 2,
"nelements": 2,
"elements": [
"Cd",
"Te"
],
"chemical_system": "Cd-Te",
"density": 6.99492973506814,
"density_atomic": 0.03510210072492274,
"volume": 56.97664694409546,
"volume_molar": 17.156069396508332,
"formula_full": "Cd1 Te1",
"formula_reduced": "CdTe",
"formula_anonymous": "AB",
"energy": -4.67667595,
"energy_per_atom": -2.338337975,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -4.25467595,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0011338,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:04.606000Z",
"spacegroup": 119
}
]
}