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{
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"results": [
{
"id": "mp-1247326",
"created_at": "2022-09-04T14:41:55.510406Z",
"structure_string": "Mg1 Ge2 N2\n1.0\n3.045679 -0.000015 0.000007\n-1.522853 2.637654 -0.000014\n0.000007 -0.000045 8.836863\nMg Ge N\n1 2 2\ndirect\n0.000014 0.999997 0.000002 Mg\n0.666661 0.333333 0.284500 Ge\n0.333329 0.666664 0.715501 Ge\n0.666669 0.333335 0.845427 N\n0.333328 0.666671 0.154571 N\n",
"nsites": 5,
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],
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"volume": 70.99027220536055,
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"formula_full": "Mg1 Ge2 N2",
"formula_reduced": "Mg(GeN)2",
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{
"id": "mp-1111234",
"created_at": "2022-09-04T14:41:55.511461Z",
"structure_string": "K2 Na1 Gd1 Cl6\n1.0\n0.000000 5.393768 5.393768\n5.393768 0.000000 5.393768\n5.393768 5.393768 0.000000\nK Na Gd Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Gd\n0.753713 0.246287 0.246287 Cl\n0.246287 0.246287 0.753713 Cl\n0.246287 0.753713 0.753713 Cl\n0.246287 0.753713 0.246287 Cl\n0.753713 0.246287 0.753713 Cl\n0.753713 0.753713 0.246287 Cl\n",
"nsites": 10,
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"elements": [
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"Gd",
"Cl"
],
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"density": 2.4929039031995135,
"density_atomic": 0.03186348082551082,
"volume": 313.8389071414229,
"volume_molar": 18.89982074770218,
"formula_full": "K2 Na1 Gd1 Cl6",
"formula_reduced": "K2NaGdCl6",
"formula_anonymous": "ABC2D6",
"energy": -52.88663045,
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"energy_above_hull": null,
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"updated_at": "2021-11-28T01:35:31.645000Z",
"spacegroup": 225
},
{
"id": "mp-1031233",
"created_at": "2022-09-04T14:41:55.526595Z",
"structure_string": "Cs1 Mg6 Si1 O8\n1.0\n9.499103 -0.000024 -0.000011\n-0.000012 4.599491 -0.003722\n-0.000005 -0.003728 4.504790\nCs Mg Si O\n1 6 1 8\ndirect\n0.000009 0.500040 0.499983 Cs\n0.499997 -0.000013 0.000005 Mg\n0.500001 0.499989 0.500003 Mg\n0.282467 -0.000007 0.500006 Mg\n0.717528 -0.000007 0.500003 Mg\n0.283141 0.499992 0.000001 Mg\n0.716856 0.499990 0.000004 Mg\n0.000004 0.999805 0.000136 Si\n0.275288 -0.000023 0.000001 O\n0.724697 0.999991 0.000014 O\n0.290668 0.499993 0.500000 O\n0.709337 0.499993 0.500005 O\n0.000008 -0.000113 0.499766 O\n0.499996 -0.000004 0.500004 O\n0.000008 0.500382 0.000066 O\n0.499997 0.499991 0.000002 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Cs",
"Mg",
"Si",
"O"
],
"chemical_system": "Cs-Mg-O-Si",
"density": 3.6684967281766947,
"density_atomic": 0.08129303784426084,
"volume": 196.81882267276563,
"volume_molar": 7.407941589705462,
"formula_full": "Cs1 Mg6 Si1 O8",
"formula_reduced": "CsMg6SiO8",
"formula_anonymous": "ABC6D8",
"energy": -89.43809483999999,
"energy_per_atom": -5.589880927499999,
"energy_above_hull": null,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:35:27.483000Z",
"spacegroup": 123
},
{
"id": "mp-1181398",
"created_at": "2022-09-04T14:41:55.535180Z",
"structure_string": "Fe3 F9\n1.0\n2.616608 -4.532098 0.000000\n2.616608 4.532098 0.000000\n0.000000 0.000000 6.984524\nFe F\n3 9\ndirect\n0.666667 0.333333 0.339858 Fe\n0.000000 0.000000 0.000000 Fe\n0.333333 0.666667 0.660142 Fe\n0.914303 0.669622 0.173947 F\n0.244680 0.330378 0.826053 F\n0.330378 0.244680 0.173947 F\n0.609586 0.609586 0.500000 F\n0.085697 0.755320 0.826053 F\n0.390414 0.000000 0.500000 F\n0.755320 0.085697 0.173947 F\n0.000000 0.390414 0.500000 F\n0.669622 0.914303 0.826053 F\n",
"nsites": 12,
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"elements": [
"Fe",
"F"
],
"chemical_system": "F-Fe",
"density": 3.393356353987503,
"density_atomic": 0.07243967267361448,
"volume": 165.65508314853133,
"volume_molar": 8.31331856941633,
"formula_full": "Fe3 F9",
"formula_reduced": "FeF3",
"formula_anonymous": "AB3",
"energy": -73.8208121,
"energy_per_atom": -6.151734341666667,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:35:38.217000Z",
"spacegroup": 150
},
{
"id": "mp-1246327",
"created_at": "2022-09-04T14:41:55.534622Z",
"structure_string": "Mg2 Ti3 Mn1 S8\n1.0\n6.287512 -0.004200 3.626429\n2.091937 6.135449 3.626664\n-0.002009 -0.001732 7.256260\nMg Ti Mn S\n2 3 1 8\ndirect\n0.874798 0.875622 0.874996 Mg\n0.125206 0.124366 0.125019 Mg\n0.500045 0.500004 0.499953 Ti\n0.500035 0.499988 0.999996 Ti\n0.999998 0.500009 0.499988 Ti\n0.499939 0.999990 0.500023 Mn\n0.742277 0.733641 0.742315 S\n0.257789 0.266455 0.717897 S\n0.258365 0.724514 0.258627 S\n0.717733 0.266233 0.257935 S\n0.741652 0.275489 0.741350 S\n0.282224 0.733740 0.742095 S\n0.257745 0.266360 0.257669 S\n0.742199 0.733585 0.282139 S\n",
"nsites": 14,
"nelements": 4,
"elements": [
"Mg",
"Ti",
"Mn",
"S"
],
"chemical_system": "Mg-Mn-S-Ti",
"density": 2.9863946164488135,
"density_atomic": 0.049989739297809,
"volume": 280.05747172627497,
"volume_molar": 12.0467536830382,
"formula_full": "Mg2 Ti3 Mn1 S8",
"formula_reduced": "Mg2Ti3MnS8",
"formula_anonymous": "AB2C3D8",
"energy": -90.03558381,
"energy_per_atom": -6.431113129285714,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:35:38.414000Z",
"spacegroup": 166
},
{
"id": "mp-104",
"created_at": "2022-09-04T14:41:55.784372Z",
"structure_string": "Sb2\n1.0\n4.060155 -2.192977 0.000000\n4.060155 2.192977 0.000000\n2.875681 0.000000 3.608942\nSb\n2\ndirect\n0.731830 0.731830 0.731830 Sb\n0.268170 0.268170 0.268170 Sb\n",
"nsites": 2,
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"elements": [
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],
"chemical_system": "Sb",
"density": 6.292122136443163,
"density_atomic": 0.03112027365133651,
"volume": 64.26678706002018,
"volume_molar": 19.351181893419405,
"formula_full": "Sb2",
"formula_reduced": "Sb",
"formula_anonymous": "A",
"energy": -8.25800248,
"energy_per_atom": -4.12900124,
"energy_above_hull": null,
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"energy_uncorrected": -8.25800248,
"band_gap": 0.0,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:35:33.169000Z",
"spacegroup": 166
},
{
"id": "mp-1224054",
"created_at": "2022-09-04T14:41:55.805247Z",
"structure_string": "Ho4 Cu5 P7\n1.0\n-2.635993 2.635993 9.565362\n2.635993 -2.635993 9.565362\n2.635993 2.635993 -9.565362\nHo Cu P\n4 5 7\ndirect\n0.624625 0.144261 0.000000 Ho\n0.144261 0.624625 0.000000 Ho\n0.375375 0.375375 0.519637 Ho\n0.855739 0.855739 0.480363 Ho\n0.749730 0.749730 0.000000 Cu\n0.250270 0.250270 0.000000 Cu\n0.250000 0.750000 0.500000 Cu\n0.750000 0.250000 0.500000 Cu\n0.000000 0.000000 0.000000 Cu\n0.416182 0.925007 0.000000 P\n0.925007 0.416182 0.000000 P\n0.583818 0.583818 0.508825 P\n0.074993 0.074993 0.491175 P\n0.500000 0.500000 0.000000 P\n0.500000 0.000000 0.500000 P\n0.000000 0.500000 0.500000 P\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Ho",
"Cu",
"P"
],
"chemical_system": "Cu-Ho-P",
"density": 7.459347604623045,
"density_atomic": 0.06018247935954847,
"volume": 265.85810638360584,
"volume_molar": 10.006468367682055,
"formula_full": "Ho4 Cu5 P7",
"formula_reduced": "Ho4Cu5P7",
"formula_anonymous": "A4B5C7",
"energy": -89.65105771,
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"updated_at": "2021-11-28T01:35:31.549000Z",
"spacegroup": 121
},
{
"id": "mp-571469",
"created_at": "2022-09-04T14:41:55.878143Z",
"structure_string": "Sm6 Mg26 Zn60\n1.0\n7.321165 -12.680630 0.000000\n7.321165 12.680630 0.000000\n0.000000 0.000000 8.662836\nSm Mg Zn\n6 26 60\ndirect\n0.459112 0.918223 0.250000 Sm\n0.918223 0.459112 0.750000 Sm\n0.081777 0.540888 0.250000 Sm\n0.540888 0.459112 0.750000 Sm\n0.540888 0.081777 0.750000 Sm\n0.459112 0.540888 0.250000 Sm\n0.884195 0.115805 0.065161 Mg\n0.771939 0.228061 0.947923 Mg\n0.884195 0.768391 0.065161 Mg\n0.884195 0.768391 0.434839 Mg\n0.333333 0.666667 0.750000 Mg\n0.771939 0.543878 0.947923 Mg\n0.771939 0.228061 0.552077 Mg\n0.115805 0.231609 0.565161 Mg\n0.231609 0.115805 0.434839 Mg\n0.228061 0.771939 0.447923 Mg\n0.768391 0.884195 0.565161 Mg\n0.456122 0.228061 0.947923 Mg\n0.543878 0.771939 0.052077 Mg\n0.228061 0.456122 0.447923 Mg\n0.231609 0.115805 0.065161 Mg\n0.666667 0.333333 0.250000 Mg\n0.115805 0.884195 0.934839 Mg\n0.228061 0.771939 0.052077 Mg\n0.228061 0.456122 0.052077 Mg\n0.115805 0.884195 0.565161 Mg\n0.771939 0.543878 0.552077 Mg\n0.456122 0.228061 0.552077 Mg\n0.768391 0.884195 0.934839 Mg\n0.115805 0.231609 0.934839 Mg\n0.884195 0.115805 0.434839 Mg\n0.543878 0.771939 0.447923 Mg\n0.290249 0.408587 0.750000 Zn\n0.137616 0.568808 0.912798 Zn\n0.118338 0.709751 0.750000 Zn\n0.591413 0.709751 0.750000 Zn\n0.568808 0.137616 0.087202 Zn\n0.303106 0.239111 0.750000 Zn\n0.641330 0.000000 0.500000 Zn\n0.063995 0.760889 0.250000 Zn\n0.666667 0.333333 0.599577 Zn\n0.290249 0.881662 0.750000 Zn\n0.936005 0.696894 0.750000 Zn\n0.938545 0.061455 0.750000 Zn\n0.641330 0.000000 0.000000 Zn\n0.568808 0.431192 0.412798 Zn\n0.760889 0.696894 0.750000 Zn\n0.431192 0.568808 0.912798 Zn\n0.000000 0.358670 0.500000 Zn\n0.333333 0.666667 0.099577 Zn\n0.568808 0.431192 0.087202 Zn\n0.431192 0.568808 0.587202 Zn\n0.936005 0.239111 0.750000 Zn\n0.709751 0.118338 0.250000 Zn\n0.696894 0.936005 0.250000 Zn\n0.061455 0.938545 0.250000 Zn\n0.431192 0.862384 0.912798 Zn\n0.938545 0.877089 0.750000 Zn\n0.358670 0.000000 0.000000 Zn\n0.239111 0.936005 0.250000 Zn\n0.666667 0.333333 0.900423 Zn\n0.333333 0.666667 0.400423 Zn\n0.000000 0.358670 0.000000 Zn\n0.358670 0.358670 0.000000 Zn\n0.709751 0.591413 0.250000 Zn\n0.881662 0.290249 0.250000 Zn\n0.000000 0.000000 0.500000 Zn\n0.137616 0.568808 0.587202 Zn\n0.118338 0.408587 0.750000 Zn\n0.568808 0.137616 0.412798 Zn\n0.760889 0.063995 0.750000 Zn\n0.000000 0.641330 0.000000 Zn\n0.862384 0.431192 0.087202 Zn\n0.063995 0.303106 0.250000 Zn\n0.591413 0.881662 0.750000 Zn\n0.641330 0.641330 0.500000 Zn\n0.696894 0.760889 0.250000 Zn\n0.358670 0.358670 0.500000 Zn\n0.408587 0.290249 0.250000 Zn\n0.881662 0.591413 0.250000 Zn\n0.641330 0.641330 0.000000 Zn\n0.122911 0.061455 0.750000 Zn\n0.303106 0.063995 0.750000 Zn\n0.000000 0.641330 0.500000 Zn\n0.061455 0.122911 0.250000 Zn\n0.877089 0.938545 0.250000 Zn\n0.000000 0.000000 0.000000 Zn\n0.358670 0.000000 0.500000 Zn\n0.431192 0.862384 0.587202 Zn\n0.239111 0.303106 0.250000 Zn\n0.862384 0.431192 0.412798 Zn\n0.408587 0.118338 0.250000 Zn\n",
"nsites": 92,
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"elements": [
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"Mg",
"Zn"
],
"chemical_system": "Mg-Sm-Zn",
"density": 5.635359692088946,
"density_atomic": 0.057197456075719265,
"volume": 1608.4631435042907,
"volume_molar": 10.528686366798823,
"formula_full": "Sm6 Mg26 Zn60",
"formula_reduced": "Sm3Mg13Zn30",
"formula_anonymous": "A3B13C30",
"energy": -163.2313108,
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"energy_above_hull": null,
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"updated_at": "2021-11-28T01:35:37.562000Z",
"spacegroup": 194
},
{
"id": "mp-776245",
"created_at": "2022-09-04T14:41:55.494387Z",
"structure_string": "Zr12 N12 O6\n1.0\n-5.509957 0.000000 0.000000\n0.020639 7.078786 0.000000\n-0.004614 -2.287997 -9.617021\nZr N O\n12 12 6\ndirect\n0.709258 0.846972 0.913230 Zr\n0.703370 0.845279 0.580334 Zr\n0.696093 0.846920 0.246979 Zr\n0.210286 0.658588 0.881579 Zr\n0.195770 0.652381 0.214069 Zr\n0.200522 0.653966 0.548850 Zr\n0.768994 0.391908 0.671043 Zr\n0.795710 0.383447 0.337297 Zr\n0.761928 0.397683 0.006399 Zr\n0.307274 0.127531 0.793586 Zr\n0.283596 0.107713 0.456719 Zr\n0.284565 0.110652 0.123676 Zr\n0.423426 0.809372 0.074001 N\n0.429149 0.819692 0.743223 N\n0.422546 0.807233 0.406253 N\n0.927431 0.688495 0.721487 N\n0.923669 0.692069 0.052948 N\n0.924790 0.688664 0.387997 N\n0.526932 0.480839 0.850709 N\n0.042792 0.361839 0.501044 N\n0.038981 0.362488 0.163884 N\n0.546358 0.134338 0.966137 N\n0.544106 0.132953 0.622102 N\n0.538179 0.137946 0.295350 N\n0.555240 0.509470 0.525406 O\n0.551102 0.506737 0.191513 O\n0.026499 0.357355 0.833359 O\n0.059877 0.996853 0.934923 O\n0.047603 0.993969 0.270939 O\n0.053952 0.996651 0.608735 O\n",
"nsites": 30,
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"elements": [
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"N",
"O"
],
"chemical_system": "N-O-Zr",
"density": 6.015141217630834,
"density_atomic": 0.07997858153898804,
"volume": 375.10042592310253,
"volume_molar": 7.529691880149588,
"formula_full": "Zr12 N12 O6",
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"formula_anonymous": "AB2C2",
"energy": -300.66919298,
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"updated_at": "2021-11-28T01:35:25.712000Z",
"spacegroup": 1
},
{
"id": "mp-1235140",
"created_at": "2022-09-04T14:41:55.497359Z",
"structure_string": "Li1 Co6 O2 F10\n1.0\n4.862242 -0.098639 0.042679\n-0.099213 4.824771 0.034858\n0.088787 0.073302 9.413248\nLi Co O F\n1 6 2 10\ndirect\n0.489475 0.990193 0.740196 Li\n0.965641 0.962919 0.010627 Co\n0.034813 0.035800 0.325508 Co\n0.997080 0.999704 0.657366 Co\n0.500723 0.500614 0.168226 Co\n0.503789 0.496283 0.854047 Co\n0.497051 0.498212 0.483632 Co\n0.325728 0.325287 0.321422 O\n0.673817 0.678097 0.011153 O\n0.206169 0.794274 0.167159 F\n0.190344 0.803761 0.825772 F\n0.216728 0.821800 0.503776 F\n0.276259 0.274950 0.003029 F\n0.314878 0.296726 0.673998 F\n0.681219 0.700089 0.666726 F\n0.722259 0.721522 0.327472 F\n0.795353 0.207403 0.166314 F\n0.781603 0.169532 0.826414 F\n0.813183 0.208943 0.502875 F\n",
"nsites": 19,
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"elements": [
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"F"
],
"chemical_system": "Co-F-Li-O",
"density": 4.382805917188114,
"density_atomic": 0.08608820723573571,
"volume": 220.70386421188002,
"volume_molar": 6.995314402946674,
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