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{
"id": "mp-1189478",
"created_at": "2022-09-04T14:40:39.855341Z",
"structure_string": "Er12 Ir4\n1.0\n6.318066 0.000000 0.000000\n0.000000 7.216944 0.000000\n0.000000 0.000000 9.169617\nEr Ir\n12 4\ndirect\n0.328740 0.676602 0.062671 Er\n0.171260 0.176602 0.437329 Er\n0.671260 0.323398 0.562671 Er\n0.828740 0.823398 0.937329 Er\n0.671260 0.323398 0.937329 Er\n0.828740 0.823398 0.562671 Er\n0.328740 0.676602 0.437329 Er\n0.171260 0.176602 0.062671 Er\n0.866258 0.535139 0.250000 Er\n0.633742 0.035139 0.250000 Er\n0.133742 0.464861 0.750000 Er\n0.366258 0.964861 0.750000 Er\n0.047249 0.881935 0.250000 Ir\n0.452751 0.381935 0.250000 Ir\n0.952751 0.118065 0.750000 Ir\n0.547249 0.618065 0.750000 Ir\n",
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{
"id": "mp-984806",
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"structure_string": "Ba4 Pr2 Ru2 O12\n1.0\n6.070386 0.000000 0.000000\n0.000000 6.073439 0.000000\n0.000000 6.062282 8.664156\nBa Pr Ru O\n4 2 2 12\ndirect\n0.495681 0.250733 0.749887 Ba\n0.995681 0.749267 0.750113 Ba\n0.504319 0.749267 0.250113 Ba\n0.004319 0.250733 0.249887 Ba\n0.500000 0.000000 0.500000 Pr\n0.000000 0.000000 0.000000 Pr\n0.500000 0.500000 0.000000 Ru\n0.000000 0.500000 0.500000 Ru\n0.261598 0.702581 0.493905 O\n0.761598 0.297419 0.006095 O\n0.738402 0.297419 0.506095 O\n0.238402 0.702581 0.993905 O\n0.803327 0.768030 0.493303 O\n0.303327 0.231970 0.006697 O\n0.196673 0.231970 0.506697 O\n0.696673 0.768030 0.993303 O\n0.001287 0.283516 0.729872 O\n0.501287 0.716484 0.770128 O\n0.998713 0.716484 0.270128 O\n0.498713 0.283516 0.229872 O\n",
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"formula_full": "Ba4 Pr2 Ru2 O12",
"formula_reduced": "Ba2PrRuO6",
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"updated_at": "2021-11-28T01:35:00.836000Z",
"spacegroup": 14
},
{
"id": "mp-1178611",
"created_at": "2022-09-04T14:40:55.843086Z",
"structure_string": "Zr2 P4 O20\n1.0\n6.706627 0.000000 0.000000\n0.000000 5.448276 0.000000\n0.000000 1.865572 12.434571\nZr P O\n2 4 20\ndirect\n0.243709 0.805263 0.869255 Zr\n0.743709 0.194737 0.130745 Zr\n0.244826 0.247201 0.055712 P\n0.744826 0.752799 0.944288 P\n0.317406 0.357077 0.688560 P\n0.817406 0.642923 0.311440 P\n0.247036 0.072333 0.969765 O\n0.747036 0.927667 0.030235 O\n0.431896 0.199028 0.127368 O\n0.931896 0.800972 0.872632 O\n0.057025 0.196205 0.126083 O\n0.557025 0.803795 0.873917 O\n0.244409 0.518660 0.999561 O\n0.744409 0.481340 0.000439 O\n0.248114 0.093531 0.734289 O\n0.748114 0.906469 0.265711 O\n0.253259 0.540349 0.763798 O\n0.753259 0.459651 0.236202 O\n0.543558 0.365869 0.665265 O\n0.043558 0.634131 0.334735 O\n0.236261 0.438742 0.572881 O\n0.736261 0.561258 0.427119 O\n0.301287 0.076393 0.444624 O\n0.801287 0.923607 0.555376 O\n0.906312 0.063335 0.495680 O\n0.406312 0.936665 0.504320 O\n",
"nsites": 26,
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"elements": [
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"chemical_system": "O-P-Zr",
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"density_atomic": 0.05722414183238828,
"volume": 454.3536900239588,
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"formula_full": "Zr2 P4 O20",
"formula_reduced": "Zr(PO5)2",
"formula_anonymous": "AB2C10",
"energy": -188.21107082,
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{
"id": "mp-1193461",
"created_at": "2022-09-04T14:40:39.897570Z",
"structure_string": "Cd2 C8 S4 N8 O8\n1.0\n3.948356 0.000000 0.000000\n0.000000 8.750440 0.000000\n0.000000 0.000000 18.477892\nCd C S N O\n2 8 4 8 8\ndirect\n0.883072 0.500000 0.500000 Cd\n0.116928 0.000000 0.000000 Cd\n0.347860 0.349170 0.640829 C\n0.347860 0.650830 0.359171 C\n0.652140 0.849170 0.859171 C\n0.652140 0.150830 0.140829 C\n0.888445 0.825608 0.629763 C\n0.888445 0.174392 0.370237 C\n0.111555 0.325608 0.870237 C\n0.111555 0.674392 0.129763 C\n0.394418 0.317504 0.549847 S\n0.394418 0.682496 0.450153 S\n0.605582 0.817504 0.950153 S\n0.605582 0.182496 0.049847 S\n0.409280 0.443980 0.695010 N\n0.409280 0.556020 0.304990 N\n0.590720 0.943980 0.804990 N\n0.590720 0.056020 0.195010 N\n0.211855 0.288181 0.699323 N\n0.211855 0.711819 0.300677 N\n0.788145 0.788181 0.800677 N\n0.788145 0.211819 0.199323 N\n0.818227 0.704119 0.605941 O\n0.818227 0.295881 0.394059 O\n0.181773 0.204119 0.894059 O\n0.181773 0.795881 0.105941 O\n0.957182 0.946762 0.651774 O\n0.957182 0.053238 0.348226 O\n0.042818 0.446762 0.848226 O\n0.042818 0.553238 0.151774 O\n",
"nsites": 30,
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"elements": [
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"C",
"S",
"N",
"O"
],
"chemical_system": "C-Cd-N-O-S",
"density": 1.792693654493841,
"density_atomic": 0.046991860019515795,
"volume": 638.408438983708,
"volume_molar": 12.815284939772537,
"formula_full": "Cd2 C8 S4 N8 O8",
"formula_reduced": "CdC4S2(NO)4",
"formula_anonymous": "AB2C4D4E4",
"energy": -207.76127255,
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"updated_at": "2021-11-28T01:35:07.911000Z",
"spacegroup": 18
},
{
"id": "mp-22729",
"created_at": "2022-09-04T14:40:42.823349Z",
"structure_string": "La3 Ge4 Pd4\n1.0\n-2.119323 2.216361 12.700639\n2.119323 -2.216361 12.700639\n2.119323 2.216361 -12.700639\nLa Ge Pd\n3 4 4\ndirect\n0.351722 0.851722 0.500000 La\n0.648278 0.148278 0.500000 La\n0.000000 0.000000 0.000000 La\n0.450257 0.450257 0.000000 Ge\n0.549743 0.549743 0.000000 Ge\n0.196401 0.696401 0.500000 Ge\n0.803599 0.303599 0.500000 Ge\n0.903023 0.403023 0.500000 Pd\n0.749824 0.749824 0.000000 Pd\n0.250176 0.250176 0.000000 Pd\n0.096977 0.596977 0.500000 Pd\n",
"nsites": 11,
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"elements": [
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"Ge",
"Pd"
],
"chemical_system": "Ge-La-Pd",
"density": 7.883863279929546,
"density_atomic": 0.04609666126767589,
"volume": 238.6289960594927,
"volume_molar": 13.064158215343186,
"formula_full": "La3 Ge4 Pd4",
"formula_reduced": "La3(GePd)4",
"formula_anonymous": "A3B4C4",
"energy": -64.04420054,
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"updated_at": "2021-11-28T01:35:08.323000Z",
"spacegroup": 71
},
{
"id": "mp-1062078",
"created_at": "2022-09-04T14:40:52.164322Z",
"structure_string": "Er1 Pd2\n1.0\n-1.974836 1.974836 4.164021\n1.974836 -1.974836 4.164021\n1.974836 1.974836 -4.164021\nEr Pd\n1 2\ndirect\n0.000000 0.000000 0.000000 Er\n0.750000 0.250000 0.500000 Pd\n0.250000 0.750000 0.500000 Pd\n",
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"spacegroup": 139
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{
"id": "mp-1079204",
"created_at": "2022-09-04T14:40:53.742493Z",
"structure_string": "Sm2 Cu4 Sn4\n1.0\n4.462743 0.000000 0.000000\n0.000000 4.462743 0.000000\n0.000000 0.000000 10.532967\nSm Cu Sn\n2 4 4\ndirect\n0.000000 0.500000 0.238343 Sm\n0.500000 0.000000 0.761657 Sm\n0.000000 0.000000 0.000000 Cu\n0.500000 0.500000 0.000000 Cu\n0.000000 0.500000 0.634423 Cu\n0.500000 0.000000 0.365577 Cu\n0.000000 0.000000 0.500000 Sn\n0.500000 0.500000 0.500000 Sn\n0.000000 0.500000 0.872416 Sn\n0.500000 0.000000 0.127584 Sn\n",
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"density": 8.151243917836531,
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"volume": 209.7753616298103,
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"formula_full": "Sm2 Cu4 Sn4",
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{
"id": "mp-27220",
"created_at": "2022-09-04T14:40:39.781231Z",
"structure_string": "Tl20 Sb4 O20\n1.0\n5.541324 -6.060430 0.000000\n5.541324 6.060430 0.000000\n0.000000 0.000000 14.133478\nTl Sb O\n20 4 20\ndirect\n0.742027 0.257973 0.099304 Tl\n0.257973 0.742027 0.599304 Tl\n0.474921 0.525079 0.760447 Tl\n0.525079 0.474921 0.260447 Tl\n0.312217 0.360979 0.004555 Tl\n0.687783 0.639021 0.504555 Tl\n0.639021 0.687783 0.004555 Tl\n0.360979 0.312217 0.504555 Tl\n0.198203 0.118785 0.748673 Tl\n0.801797 0.881215 0.248673 Tl\n0.881215 0.801797 0.748673 Tl\n0.118785 0.198203 0.248673 Tl\n0.963041 0.361081 0.609583 Tl\n0.036959 0.638919 0.109583 Tl\n0.638919 0.036959 0.609583 Tl\n0.361081 0.963041 0.109583 Tl\n0.928200 0.396775 0.866645 Tl\n0.071800 0.603225 0.366645 Tl\n0.603225 0.071800 0.866645 Tl\n0.396775 0.928200 0.366645 Tl\n0.244185 0.755815 0.895867 Sb\n0.755815 0.244185 0.395867 Sb\n0.006360 0.993640 0.479302 Sb\n0.993640 0.006360 0.979302 Sb\n0.062793 0.937207 0.345274 O\n0.937207 0.062793 0.845274 O\n0.945945 0.054055 0.612042 O\n0.054055 0.945945 0.112042 O\n0.819319 0.180681 0.264176 O\n0.180681 0.819319 0.764176 O\n0.694523 0.305477 0.529879 O\n0.305477 0.694523 0.029879 O\n0.246657 0.018590 0.511595 O\n0.753343 0.981410 0.011595 O\n0.981410 0.753343 0.511595 O\n0.018590 0.246657 0.011595 O\n0.483828 0.777423 0.862452 O\n0.516172 0.222577 0.362452 O\n0.222577 0.516172 0.862452 O\n0.777423 0.483828 0.362452 O\n0.241661 0.998627 0.940051 O\n0.758339 0.001373 0.440051 O\n0.001373 0.758339 0.940051 O\n0.998627 0.241661 0.440051 O\n",
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"volume": 949.2837054753754,
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"formula_full": "Tl20 Sb4 O20",
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"energy": -218.07340695,
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{
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"elements": [
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"H",
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],
"chemical_system": "B-H-Mn-N",
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"density_atomic": 0.09304582410206709,
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"volume_molar": 6.47223109485707,
"formula_full": "Mn4 B8 H68 N12",
"formula_reduced": "MnB2H17N3",
"formula_anonymous": "AB2C3D17",
"energy": -444.23266962,
"energy_per_atom": -4.828615974130435,
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"energy_uncorrected": -439.90066962,
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"updated_at": "2021-11-28T01:35:01.722000Z",
"spacegroup": 62
},
{
"id": "mp-571484",
"created_at": "2022-09-04T14:40:42.927777Z",
"structure_string": "Ca3 Hg1\n1.0\n5.100185 0.000000 0.000000\n0.000000 5.100185 0.000000\n0.000000 0.000000 5.100185\nCa Hg\n3 1\ndirect\n0.500000 0.000000 0.000000 Ca\n0.000000 0.000000 0.500000 Ca\n0.000000 0.500000 0.000000 Ca\n0.500000 0.500000 0.500000 Hg\n",
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"elements": [
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"density": 4.015671310250916,
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"formula_full": "Ca3 Hg1",
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},
{
"id": "mp-1059765",
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"structure_string": "Co1 Br1\n1.0\n1.748978 -3.029319 0.000000\n1.748978 3.029319 0.000000\n0.000000 0.000000 4.502026\nCo Br\n1 1\ndirect\n0.000000 0.000000 0.000000 Co\n0.000000 0.000000 0.500000 Br\n",
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{
"id": "mp-1188229",
"created_at": "2022-09-04T14:40:52.083939Z",
"structure_string": "Bi4 P4 Pb8\n1.0\n0.000000 0.000000 5.123582\n8.072509 0.000000 0.000000\n0.000000 12.222318 0.000000\nBi P Pb\n4 4 8\ndirect\n0.694541 0.250000 0.351282 Bi\n0.194541 0.250000 0.148718 Bi\n0.305459 0.750000 0.648718 Bi\n0.805459 0.750000 0.851282 Bi\n0.155366 0.750000 0.037730 P\n0.655366 0.750000 0.462270 P\n0.844634 0.250000 0.962270 P\n0.344634 0.250000 0.537730 P\n0.734571 0.519615 0.108527 Pb\n0.234571 0.980385 0.391473 Pb\n0.265429 0.019615 0.891473 Pb\n0.765429 0.480385 0.608527 Pb\n0.265429 0.480385 0.891473 Pb\n0.765429 0.019615 0.608527 Pb\n0.734571 0.980385 0.108527 Pb\n0.234571 0.519615 0.391473 Pb\n",
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"volume": 505.51705013951755,
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"formula_full": "Bi4 P4 Pb8",
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]
}