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{
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"results": [
{
"id": "mp-18713",
"created_at": "2022-09-04T14:48:31.334565Z",
"structure_string": "Ba4 Li2 Cu6 O12\n1.0\n0.000000 5.782446 7.118254\n4.167660 0.000000 7.118254\n4.167660 5.782446 0.000000\nBa Li Cu O\n4 2 6 12\ndirect\n0.750000 0.750000 0.750000 Ba\n0.250000 0.250000 0.250000 Ba\n0.230220 0.769780 0.230220 Ba\n0.769780 0.230220 0.769780 Ba\n0.665787 0.665787 0.334213 Li\n0.334213 0.334213 0.665787 Li\n0.995863 0.310067 0.004137 Cu\n0.689933 0.004137 0.310067 Cu\n0.004137 0.689933 0.995863 Cu\n0.310067 0.995863 0.689933 Cu\n0.679101 0.320899 0.320899 Cu\n0.320899 0.679101 0.679101 Cu\n0.897242 0.295245 0.322672 O\n0.484841 0.322672 0.295245 O\n0.677328 0.515159 0.102758 O\n0.704755 0.102758 0.515159 O\n0.102758 0.704755 0.677328 O\n0.515159 0.677328 0.704755 O\n0.921621 0.693717 0.306283 O\n0.078379 0.306283 0.693717 O\n0.322672 0.484841 0.897242 O\n0.295245 0.897242 0.484841 O\n0.693717 0.921621 0.078379 O\n0.306283 0.078379 0.921621 O\n",
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],
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"volume": 343.08943443718033,
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"formula_full": "Ba4 Li2 Cu6 O12",
"formula_reduced": "Ba2Li(CuO2)3",
"formula_anonymous": "AB2C3D6",
"energy": -139.24791846,
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"spacegroup": 69
},
{
"id": "mp-1215157",
"created_at": "2022-09-04T14:48:31.412724Z",
"structure_string": "Al54 V2\n1.0\n0.000000 10.017814 10.017814\n10.017814 0.000000 10.017814\n10.017814 10.017814 0.000000\nAl V\n54 2\ndirect\n0.125000 0.125000 0.125000 Al\n0.125000 0.125000 0.625000 Al\n0.125000 0.625000 0.125000 Al\n0.625000 0.125000 0.125000 Al\n0.314537 0.314537 0.778137 Al\n0.314537 0.314537 0.592789 Al\n0.778137 0.592789 0.314537 Al\n0.778137 0.314537 0.314537 Al\n0.935463 0.935463 0.657211 Al\n0.935463 0.935463 0.471863 Al\n0.592789 0.778137 0.314537 Al\n0.592789 0.314537 0.314537 Al\n0.314537 0.778137 0.592789 Al\n0.471863 0.657211 0.935463 Al\n0.314537 0.592789 0.778137 Al\n0.657211 0.471863 0.935463 Al\n0.314537 0.778137 0.314537 Al\n0.471863 0.935463 0.657211 Al\n0.471863 0.935463 0.935463 Al\n0.592789 0.314537 0.778137 Al\n0.935463 0.471863 0.935463 Al\n0.935463 0.471863 0.657211 Al\n0.778137 0.314537 0.592789 Al\n0.935463 0.657211 0.935463 Al\n0.935463 0.657211 0.471863 Al\n0.314537 0.592789 0.314537 Al\n0.657211 0.935463 0.471863 Al\n0.657211 0.935463 0.935463 Al\n0.000000 0.000000 0.000000 Al\n0.250000 0.250000 0.250000 Al\n0.755381 0.522125 0.522125 Al\n0.522125 0.755381 0.200369 Al\n0.522125 0.200369 0.755381 Al\n0.522125 0.755381 0.522125 Al\n0.494619 0.727875 0.049631 Al\n0.494619 0.727875 0.727875 Al\n0.200369 0.522125 0.522125 Al\n0.200369 0.522125 0.755381 Al\n0.727875 0.494619 0.727875 Al\n0.727875 0.494619 0.049631 Al\n0.755381 0.522125 0.200369 Al\n0.727875 0.049631 0.727875 Al\n0.727875 0.049631 0.494619 Al\n0.522125 0.200369 0.522125 Al\n0.049631 0.727875 0.494619 Al\n0.049631 0.727875 0.727875 Al\n0.522125 0.522125 0.755381 Al\n0.200369 0.755381 0.522125 Al\n0.522125 0.522125 0.200369 Al\n0.755381 0.200369 0.522125 Al\n0.049631 0.494619 0.727875 Al\n0.727875 0.727875 0.494619 Al\n0.494619 0.049631 0.727875 Al\n0.727875 0.727875 0.049631 Al\n0.500000 0.500000 0.500000 V\n0.750000 0.750000 0.750000 V\n",
"nsites": 56,
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"elements": [
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"V"
],
"chemical_system": "Al-V",
"density": 1.2874032179257437,
"density_atomic": 0.027850893950200788,
"volume": 2010.7074516218993,
"volume_molar": 21.622791608657085,
"formula_full": "Al54 V2",
"formula_reduced": "Al27V",
"formula_anonymous": "AB27",
"energy": -161.90137726,
"energy_per_atom": -2.8910960225,
"energy_above_hull": null,
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"energy_uncorrected": -161.90137726,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:39:55.700000Z",
"spacegroup": 227
},
{
"id": "mp-757342",
"created_at": "2022-09-04T14:48:30.904837Z",
"structure_string": "Li6 Cr6 P6 O24\n1.0\n5.144542 -7.024200 0.000000\n5.144542 7.024200 0.000000\n-4.446084 0.000000 7.485855\nLi Cr P O\n6 6 6 24\ndirect\n0.927204 0.146603 0.333949 Li\n0.854351 0.617101 0.449370 Li\n0.617101 0.449370 0.854351 Li\n0.146603 0.333949 0.927204 Li\n0.449370 0.854351 0.617101 Li\n0.333949 0.927204 0.146603 Li\n0.769728 0.184332 0.952514 Cr\n0.658115 0.263288 0.496821 Cr\n0.952514 0.769728 0.184332 Cr\n0.496821 0.658115 0.263288 Cr\n0.263288 0.496821 0.658115 Cr\n0.184332 0.952514 0.769728 Cr\n0.825183 0.004305 0.597285 P\n0.510718 0.298435 0.113686 P\n0.298435 0.113687 0.510718 P\n0.597285 0.825183 0.004305 P\n0.113686 0.510718 0.298435 P\n0.004305 0.597285 0.825183 P\n0.735810 0.021321 0.079542 O\n0.808662 0.123671 0.497012 O\n0.704923 0.006840 0.698107 O\n0.020489 0.637718 0.328372 O\n0.808746 0.458972 0.759889 O\n0.637718 0.328372 0.020489 O\n0.398325 0.071481 0.393234 O\n0.629045 0.387071 0.320360 O\n0.389986 0.097314 0.042438 O\n0.097314 0.042438 0.389986 O\n0.387071 0.320360 0.629045 O\n0.698107 0.704923 0.006840 O\n0.393234 0.398325 0.071481 O\n0.759889 0.808746 0.458972 O\n0.021321 0.079542 0.735810 O\n0.458972 0.759889 0.808746 O\n0.071481 0.393234 0.398325 O\n0.497012 0.808662 0.123671 O\n0.042438 0.389986 0.097314 O\n0.320360 0.629045 0.387071 O\n0.123671 0.497012 0.808662 O\n0.079542 0.735810 0.021321 O\n0.328372 0.020489 0.637718 O\n0.006840 0.698107 0.704923 O\n",
"nsites": 42,
"nelements": 4,
"elements": [
"Li",
"Cr",
"P",
"O"
],
"chemical_system": "Cr-Li-O-P",
"density": 2.8343132952167767,
"density_atomic": 0.07763084228171545,
"volume": 541.0220830476851,
"volume_molar": 7.75740747233707,
"formula_full": "Li6 Cr6 P6 O24",
"formula_reduced": "LiCrPO4",
"formula_anonymous": "ABCD4",
"energy": -325.89848398000004,
"energy_per_atom": -7.759487713809524,
"energy_above_hull": null,
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"energy_uncorrected": -297.41648398,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:39:53.241000Z",
"spacegroup": 146
},
{
"id": "mp-1069461",
"created_at": "2022-09-04T14:48:30.916625Z",
"structure_string": "Ho1 Si3 Ir1\n1.0\n-2.090792 2.090792 4.916456\n2.090792 -2.090792 4.916456\n2.090792 2.090792 -4.916456\nHo Si Ir\n1 3 1\ndirect\n0.997389 0.997389 0.000000 Ho\n0.414749 0.414749 0.000000 Si\n0.265049 0.765049 0.500000 Si\n0.765049 0.265049 0.500000 Si\n0.651764 0.651764 0.000000 Ir\n",
"nsites": 5,
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"elements": [
"Ho",
"Si",
"Ir"
],
"chemical_system": "Ho-Ir-Si",
"density": 8.526118753550328,
"density_atomic": 0.058161580124181676,
"volume": 85.96740304036486,
"volume_molar": 10.354156037614583,
"formula_full": "Ho1 Si3 Ir1",
"formula_reduced": "HoSi3Ir",
"formula_anonymous": "ABC3",
"energy": -33.54893626,
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"updated_at": "2021-11-28T01:39:46.983000Z",
"spacegroup": 107
},
{
"id": "mp-1192721",
"created_at": "2022-09-04T14:48:30.918249Z",
"structure_string": "La12 Ir4 Br12\n1.0\n-6.130126 6.130126 6.130126\n6.130126 -6.130126 6.130126\n6.130126 6.130126 -6.130126\nLa Ir Br\n12 4 12\ndirect\n0.265917 0.750000 0.234083 La\n0.484083 0.750000 0.015917 La\n0.234083 0.468166 0.484083 La\n0.015917 0.031834 0.265917 La\n0.234083 0.265917 0.750000 La\n0.015917 0.484083 0.750000 La\n0.484083 0.234083 0.468166 La\n0.265917 0.015917 0.031834 La\n0.750000 0.234083 0.265917 La\n0.750000 0.015917 0.484083 La\n0.468166 0.484083 0.234083 La\n0.031834 0.265917 0.015917 La\n0.500000 0.000000 0.250000 Ir\n0.250000 0.500000 0.000000 Ir\n0.000000 0.250000 0.500000 Ir\n0.250000 0.250000 0.250000 Ir\n0.250000 0.993774 0.506226 Br\n0.512452 0.506226 0.756226 Br\n0.250000 0.756226 0.743774 Br\n0.987548 0.743774 0.993774 Br\n0.993774 0.506226 0.250000 Br\n0.743774 0.993774 0.987548 Br\n0.756226 0.743774 0.250000 Br\n0.506226 0.756226 0.512452 Br\n0.506226 0.250000 0.993774 Br\n0.756226 0.512452 0.506226 Br\n0.743774 0.250000 0.756226 Br\n0.993774 0.987548 0.743774 Br\n",
"nsites": 28,
"nelements": 3,
"elements": [
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"Ir",
"Br"
],
"chemical_system": "Br-Ir-La",
"density": 6.117403968713037,
"density_atomic": 0.030387140677132194,
"volume": 921.4424054406463,
"volume_molar": 19.81805667070201,
"formula_full": "La12 Ir4 Br12",
"formula_reduced": "La3IrBr3",
"formula_anonymous": "AB3C3",
"energy": -163.52249379999998,
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"updated_at": "2021-11-28T01:39:59.581000Z",
"spacegroup": 214
},
{
"id": "mp-1206118",
"created_at": "2022-09-04T14:48:30.926051Z",
"structure_string": "V2 Co2 O6\n1.0\n-2.511794 3.657688 2.294362\n2.589660 -3.593940 3.267009\n5.113979 0.113102 0.077566\nV Co O\n2 2 6\ndirect\n0.647390 0.954084 0.336781 V\n0.351569 0.045720 0.663388 V\n0.149072 0.426628 0.859285 Co\n0.852597 0.571910 0.141030 Co\n0.462723 0.237335 0.273255 O\n0.537402 0.761982 0.726969 O\n0.927647 0.766788 0.441857 O\n0.071526 0.234278 0.557197 O\n0.730465 0.237527 0.935497 O\n0.269608 0.763747 0.064742 O\n",
"nsites": 10,
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"elements": [
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"Co",
"O"
],
"chemical_system": "Co-O-V",
"density": 5.0007948805526246,
"density_atomic": 0.09537891445197912,
"volume": 104.84497603539772,
"volume_molar": 6.313912036639918,
"formula_full": "V2 Co2 O6",
"formula_reduced": "VCoO3",
"formula_anonymous": "ABC3",
"energy": -82.12322635,
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"updated_at": "2021-11-28T01:39:55.326000Z",
"spacegroup": 2
},
{
"id": "mp-1211427",
"created_at": "2022-09-04T14:48:30.936953Z",
"structure_string": "Na3 Bi1 F6\n1.0\n-1.811869 -5.962804 0.357856\n-4.551311 7.507526 -0.345052\n-0.023484 1.486582 -8.473639\nNa Bi F\n3 1 6\ndirect\n0.000000 0.000000 0.500000 Na\n0.500000 0.500000 0.000000 Na\n0.000000 0.500000 0.000000 Na\n0.000000 0.000000 0.000000 Bi\n0.030435 0.279871 0.929975 F\n0.969565 0.720129 0.070025 F\n0.955471 0.948589 0.741208 F\n0.044529 0.051411 0.258792 F\n0.498993 0.749498 0.987861 F\n0.501007 0.250502 0.012139 F\n",
"nsites": 10,
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"elements": [
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"F"
],
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"density": 1.903625997927818,
"density_atomic": 0.029249119768511234,
"volume": 341.8906305264514,
"volume_molar": 20.58913501555443,
"formula_full": "Na3 Bi1 F6",
"formula_reduced": "Na3BiF6",
"formula_anonymous": "AB3C6",
"energy": -46.44237985,
"energy_per_atom": -4.644237985,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:39:55.498000Z",
"spacegroup": 2
},
{
"id": "mp-1521440",
"created_at": "2022-09-04T14:48:30.976466Z",
"structure_string": "Ba1 Eu1 Dy1 Sn1 O6\n1.0\n0.000000 -4.259306 -4.259306\n4.259306 -0.000000 -4.259306\n4.259306 -4.259306 0.000000\nBa Eu Dy Sn O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Ba\n0.750000 0.750000 0.750000 Eu\n-0.000000 0.000000 -0.000000 Dy\n0.500000 0.500000 0.500000 Sn\n0.741526 0.258474 0.258474 O\n0.258474 0.741526 0.741526 O\n0.741526 0.258474 0.741526 O\n0.258474 0.741526 0.258474 O\n0.741526 0.741526 0.258474 O\n0.258474 0.258474 0.741526 O\n",
"nsites": 10,
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"elements": [
"Ba",
"Eu",
"Dy",
"Sn",
"O"
],
"chemical_system": "Ba-Dy-Eu-O-Sn",
"density": 7.161451171417856,
"density_atomic": 0.0647073297135879,
"volume": 154.54199770354762,
"volume_molar": 9.306736635023606,
"formula_full": "Ba1 Eu1 Dy1 Sn1 O6",
"formula_reduced": "BaEuDySnO6",
"formula_anonymous": "ABCDE6",
"energy": -79.7406592,
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"updated_at": "2021-11-28T01:39:52.076000Z",
"spacegroup": 216
},
{
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{
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