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{
"id": "mp-29726",
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"structure_string": "La1 Si2 Rh3\n1.0\n2.822384 -4.888512 0.000000\n2.822384 4.888512 0.000000\n0.000000 0.000000 3.684540\nLa Si Rh\n1 2 3\ndirect\n0.000000 0.000000 0.000000 La\n0.666667 0.333333 0.000000 Si\n0.333333 0.666667 0.000000 Si\n0.500000 0.000000 0.500000 Rh\n0.000000 0.500000 0.500000 Rh\n0.500000 0.500000 0.500000 Rh\n",
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{
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"structure_string": "Sr4 Ti4 Fe4 Bi4 O24\n1.0\n-5.633191 -3.251658 4.633586\n8.451026 -4.880817 -0.000829\n-0.001187 6.506488 4.634368\nSr Ti Fe Bi O\n4 4 4 4 24\ndirect\n0.739391 0.492912 0.739431 Sr\n0.239425 0.492925 0.239447 Sr\n0.489411 0.992948 0.989424 Sr\n0.989423 0.992950 0.489441 Sr\n0.615474 0.743690 0.115491 Ti\n0.115489 0.743694 0.615479 Ti\n0.365422 0.243667 0.365508 Ti\n0.865423 0.243667 0.865499 Ti\n0.852355 0.234951 0.352447 Fe\n0.102321 0.734848 0.102269 Fe\n0.352379 0.234972 0.852450 Fe\n0.602421 0.734901 0.602350 Fe\n0.277540 0.518497 0.777491 Bi\n0.777534 0.518495 0.277491 Bi\n0.027465 0.018498 0.027608 Bi\n0.527447 0.018495 0.527601 Bi\n0.811840 0.240216 0.600869 O\n0.311879 0.240255 0.100900 O\n0.561833 0.740281 0.850866 O\n0.061830 0.740279 0.350865 O\n0.480751 0.480528 0.932235 O\n0.980751 0.480530 0.432233 O\n0.230770 0.980511 0.182174 O\n0.730775 0.980515 0.682181 O\n0.826528 0.691770 0.586318 O\n0.326522 0.691765 0.086314 O\n0.576546 0.191790 0.836345 O\n0.076546 0.191788 0.336342 O\n0.936730 0.474480 0.992945 O\n0.436751 0.474490 0.492957 O\n0.686815 0.974436 0.242930 O\n0.186861 0.974451 0.742941 O\n0.852363 0.756142 0.077372 O\n0.352369 0.756142 0.577378 O\n0.602369 0.256060 0.327381 O\n0.102372 0.256062 0.827383 O\n0.105848 0.699402 0.824279 O\n0.605893 0.699415 0.324330 O\n0.855833 0.199486 0.074290 O\n0.355903 0.199504 0.574347 O\n",
"nsites": 40,
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"elements": [
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"formula_full": "Sr4 Ti4 Fe4 Bi4 O24",
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},
{
"id": "mp-1001612",
"created_at": "2022-09-04T14:47:23.893047Z",
"structure_string": "Lu2 Si2\n1.0\n2.083115 -5.152772 0.000000\n2.083115 5.152772 0.000000\n0.000000 0.000000 3.767661\nLu Si\n2 2\ndirect\n0.859287 0.140713 0.750000 Lu\n0.140713 0.859287 0.250000 Lu\n0.578378 0.421622 0.750000 Si\n0.421622 0.578378 0.250000 Si\n",
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"density": 8.337415518390268,
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"volume": 80.88276470737691,
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"formula_full": "Lu2 Si2",
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"updated_at": "2021-11-28T01:38:08.796000Z",
"spacegroup": 63
},
{
"id": "mp-1220724",
"created_at": "2022-09-04T14:47:23.906221Z",
"structure_string": "Nb3 Co8 Si1\n1.0\n2.377253 -4.117524 0.000000\n2.377253 4.117524 0.000000\n0.000000 0.000000 7.613948\nNb Co Si\n3 8 1\ndirect\n0.666667 0.333333 0.555237 Nb\n0.666667 0.333333 0.928959 Nb\n0.333333 0.666667 0.088710 Nb\n0.000000 0.000000 0.494897 Co\n0.000000 0.000000 0.992698 Co\n0.831068 0.168932 0.247957 Co\n0.831068 0.662136 0.247957 Co\n0.337864 0.168932 0.247957 Co\n0.169865 0.830135 0.745135 Co\n0.169865 0.339730 0.745135 Co\n0.660270 0.830135 0.745135 Co\n0.333333 0.666667 0.459960 Si\n",
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"density": 8.670178796546733,
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"formula_full": "Nb3 Co8 Si1",
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"spacegroup": 156
},
{
"id": "mp-567430",
"created_at": "2022-09-04T14:47:23.912585Z",
"structure_string": "Tl6 Co6 Cl18\n1.0\n6.077448 -10.526449 0.000000\n6.077448 10.526449 0.000000\n0.000000 0.000000 5.891226\nTl Co Cl\n6 6 18\ndirect\n0.000000 0.666600 0.250629 Tl\n0.333400 0.000000 0.750629 Tl\n0.666600 0.666600 0.750629 Tl\n0.333400 0.333400 0.250629 Tl\n0.666600 0.000000 0.250629 Tl\n0.000000 0.333400 0.750629 Tl\n0.666667 0.333333 0.535630 Co\n0.333333 0.666667 0.035630 Co\n0.666667 0.333333 0.035630 Co\n0.000000 0.000000 0.463656 Co\n0.000000 0.000000 0.963656 Co\n0.333333 0.666667 0.535630 Co\n0.158456 0.000000 0.211498 Cl\n0.174985 0.666844 0.787434 Cl\n0.825015 0.491859 0.787434 Cl\n0.508141 0.174985 0.287434 Cl\n0.333156 0.508141 0.787434 Cl\n0.491859 0.825015 0.787434 Cl\n0.508141 0.333156 0.787434 Cl\n0.491859 0.666844 0.287434 Cl\n0.158456 0.158456 0.711498 Cl\n0.174985 0.508141 0.287434 Cl\n0.333156 0.825015 0.287434 Cl\n0.000000 0.841544 0.711498 Cl\n0.841544 0.841544 0.211498 Cl\n0.666844 0.174985 0.787434 Cl\n0.000000 0.158456 0.211498 Cl\n0.841544 0.000000 0.711498 Cl\n0.666844 0.491859 0.287434 Cl\n0.825015 0.333156 0.287434 Cl\n",
"nsites": 30,
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"elements": [
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"Cl"
],
"chemical_system": "Cl-Co-Tl",
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"density_atomic": 0.03979994145668845,
"volume": 753.7699529695777,
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"formula_full": "Tl6 Co6 Cl18",
"formula_reduced": "TlCoCl3",
"formula_anonymous": "ABC3",
"energy": -120.29210726,
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"spacegroup": 185
},
{
"id": "mp-766360",
"created_at": "2022-09-04T14:47:23.956750Z",
"structure_string": "La6 Cu6 O17\n1.0\n3.379176 -5.852905 0.000000\n3.379176 5.852905 0.000000\n0.000000 0.000000 10.469440\nLa Cu O\n6 6 17\ndirect\n0.000000 0.000000 0.230563 La\n0.666667 0.333333 0.753539 La\n0.666667 0.333333 0.246461 La\n0.000000 0.000000 0.769437 La\n0.333333 0.666667 0.709650 La\n0.333333 0.666667 0.290350 La\n0.834582 0.165418 0.500000 Cu\n0.834582 0.669164 0.500000 Cu\n0.008284 0.504142 0.000000 Cu\n0.330836 0.165418 0.500000 Cu\n0.495858 0.991716 0.000000 Cu\n0.495858 0.504142 0.000000 Cu\n0.701152 0.029737 0.656382 O\n0.970263 0.298848 0.343618 O\n0.701152 0.671414 0.343618 O\n0.666667 0.333333 0.000000 O\n0.666667 0.333333 0.500000 O\n0.000000 0.000000 0.500000 O\n0.970263 0.671414 0.656382 O\n0.328586 0.298848 0.656382 O\n0.009148 0.664542 0.146892 O\n0.328586 0.029737 0.343618 O\n0.009148 0.344606 0.853108 O\n0.335458 0.990852 0.853108 O\n0.333333 0.666667 0.500000 O\n0.333333 0.666667 0.000000 O\n0.655394 0.990852 0.146892 O\n0.335458 0.344606 0.146892 O\n0.655394 0.664542 0.853108 O\n",
"nsites": 29,
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"elements": [
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"Cu",
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],
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"density": 5.961235797270578,
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"volume": 414.1290871098642,
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"formula_full": "La6 Cu6 O17",
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{
"id": "mp-1174623",
"created_at": "2022-09-04T14:47:23.099225Z",
"structure_string": "Li8 Mn2 Co4 O14\n1.0\n1.437372 2.622305 0.000000\n-1.437372 2.622305 0.000000\n0.000000 2.021487 33.911506\nLi Mn Co O\n8 2 4 14\ndirect\n0.792177 0.792177 0.567728 Li\n0.207823 0.207823 0.432272 Li\n0.643553 0.643553 0.284863 Li\n0.072571 0.072571 0.142345 Li\n0.500000 0.500000 0.000000 Li\n0.927429 0.927429 0.857655 Li\n0.356447 0.356447 0.715137 Li\n0.500000 0.500000 0.500000 Li\n0.072974 0.072974 0.642757 Mn\n0.927026 0.927026 0.357243 Mn\n0.357066 0.357066 0.213964 Co\n0.785494 0.785494 0.071326 Co\n0.214506 0.214506 0.928674 Co\n0.642934 0.642934 0.786036 Co\n0.441104 0.441104 0.611049 O\n0.859684 0.859684 0.464202 O\n0.300760 0.300760 0.323419 O\n0.713052 0.713052 0.181027 O\n0.157188 0.157188 0.039325 O\n0.585448 0.585448 0.896775 O\n0.998755 0.998755 0.753002 O\n0.140316 0.140316 0.535798 O\n0.558896 0.558896 0.388951 O\n0.001245 0.001245 0.246998 O\n0.414552 0.414552 0.103225 O\n0.842812 0.842812 0.960675 O\n0.286948 0.286948 0.818973 O\n0.699240 0.699240 0.676581 O\n",
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"formula_full": "Li8 Mn2 Co4 O14",
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{
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"structure_string": "Pm1 Cd1 Pt2\n1.0\n0.000000 3.456088 3.456088\n3.456088 0.000000 3.456088\n3.456088 3.456088 0.000000\nPm Cd Pt\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Pm\n0.500000 0.500000 0.500000 Cd\n0.250000 0.250000 0.250000 Pt\n0.750000 0.750000 0.750000 Pt\n",
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{
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"created_at": "2022-09-04T14:47:23.265897Z",
"structure_string": "Yb1 Tl1 Se2\n1.0\n7.203872 -2.131790 0.000000\n7.203872 2.131790 0.000000\n6.573026 0.000000 3.638079\nYb Tl Se\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Yb\n0.500000 0.500000 0.500000 Tl\n0.743652 0.743652 0.743652 Se\n0.256348 0.256348 0.256348 Se\n",
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{
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"structure_string": "Sb3 P6 W1 O24\n1.0\n8.036788 -4.419802 0.000000\n8.036788 4.419802 0.000000\n5.606135 0.000000 7.259192\nSb P W O\n3 6 1 24\ndirect\n0.140397 0.140397 0.140397 Sb\n0.358124 0.358124 0.358124 Sb\n0.644735 0.644735 0.644735 Sb\n0.478090 0.726651 0.042223 P\n0.726651 0.042223 0.478090 P\n0.042223 0.478090 0.726651 P\n0.953666 0.545550 0.254828 P\n0.254828 0.953666 0.545550 P\n0.545550 0.254828 0.953666 P\n0.855151 0.855151 0.855151 W\n0.540802 0.260740 0.119904 O\n0.119904 0.540802 0.260740 O\n0.298375 0.884201 0.071334 O\n0.260740 0.119904 0.540802 O\n0.490600 0.547988 0.211866 O\n0.642222 0.778300 0.991507 O\n0.884201 0.071334 0.298375 O\n0.547988 0.211866 0.490600 O\n0.211866 0.490600 0.547988 O\n0.967863 0.373524 0.255793 O\n0.927917 0.709763 0.066532 O\n0.255793 0.967863 0.373524 O\n0.778300 0.991507 0.642222 O\n0.071334 0.298375 0.884201 O\n0.991507 0.642222 0.778300 O\n0.766198 0.613779 0.403444 O\n0.403444 0.766198 0.613779 O\n0.066532 0.927917 0.709763 O\n0.373524 0.255793 0.967863 O\n0.613779 0.403444 0.766198 O\n0.683919 0.882187 0.511830 O\n0.709763 0.066532 0.927917 O\n0.882187 0.511830 0.683919 O\n0.511830 0.683919 0.882187 O\n",
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{
"id": "mp-1104602",
"created_at": "2022-09-04T14:47:23.321676Z",
"structure_string": "Cu2 Ag1 S2 O10\n1.0\n3.025473 4.487083 0.000000\n-3.025473 4.487083 0.000000\n0.000000 4.351951 7.075589\nCu Ag S O\n2 1 2 10\ndirect\n0.000000 0.500000 0.000000 Cu\n0.500000 0.000000 0.000000 Cu\n0.500000 0.500000 0.500000 Ag\n0.080577 0.080577 0.707504 S\n0.919423 0.919423 0.292496 S\n0.175539 0.175539 0.808470 O\n0.824461 0.824461 0.191530 O\n0.197148 0.197148 0.502946 O\n0.802852 0.802852 0.497054 O\n0.758542 0.171691 0.760425 O\n0.171691 0.758542 0.760425 O\n0.241458 0.828309 0.239575 O\n0.828309 0.241458 0.239575 O\n0.666436 0.666436 0.958147 O\n0.333564 0.333564 0.041853 O\n",
"nsites": 15,
"nelements": 4,
"elements": [
"Cu",
"Ag",
"S",
"O"
],
"chemical_system": "Ag-Cu-O-S",
"density": 3.968180927225138,
"density_atomic": 0.07808026538428692,
"volume": 192.11000277950694,
"volume_molar": 7.71275652094788,
"formula_full": "Cu2 Ag1 S2 O10",
"formula_reduced": "Cu2Ag(SO5)2",
"formula_anonymous": "AB2C2D10",
"energy": -87.18069373,
"energy_per_atom": -5.812046248666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -80.31069373,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.0008905,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:01.090000Z",
"spacegroup": 12
},
{
"id": "mp-1079744",
"created_at": "2022-09-04T14:47:23.339256Z",
"structure_string": "Sm3 Cd3 Pd3\n1.0\n3.868901 -6.701133 0.000000\n3.868901 6.701133 0.000000\n0.000000 0.000000 3.966143\nSm Cd Pd\n3 3 3\ndirect\n0.405604 0.405604 0.500000 Sm\n0.594396 0.000000 0.500000 Sm\n0.000000 0.594396 0.500000 Sm\n0.745266 0.745266 0.000000 Cd\n0.254734 0.000000 0.000000 Cd\n0.000000 0.254734 0.000000 Cd\n0.666667 0.333333 0.000000 Pd\n0.333333 0.666667 0.000000 Pd\n0.000000 0.000000 0.500000 Pd\n",
"nsites": 9,
"nelements": 3,
"elements": [
"Sm",
"Cd",
"Pd"
],
"chemical_system": "Cd-Pd-Sm",
"density": 8.943082532848038,
"density_atomic": 0.04376312141389135,
"volume": 205.6526067892225,
"volume_molar": 13.760766063840327,
"formula_full": "Sm3 Cd3 Pd3",
"formula_reduced": "SmCdPd",
"formula_anonymous": "ABC",
"energy": -38.55487509999999,
"energy_per_atom": -4.28387501111111,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -38.55487509999999,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.1042005,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:00.327000Z",
"spacegroup": 189
}
]
}