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{
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"results": [
{
"id": "mp-1713",
"created_at": "2022-09-04T14:40:44.125218Z",
"structure_string": "Cs2 Cd26\n1.0\n0.000000 7.104386 7.104386\n7.104386 0.000000 7.104386\n7.104386 7.104386 0.000000\nCs Cd\n2 26\ndirect\n0.750000 0.750000 0.750000 Cs\n0.250000 0.250000 0.250000 Cs\n0.500000 0.500000 0.500000 Cd\n0.000000 0.000000 0.000000 Cd\n0.441211 0.199195 0.800805 Cd\n0.941211 0.699195 0.058789 Cd\n0.699195 0.941211 0.300805 Cd\n0.300805 0.699195 0.941211 Cd\n0.941211 0.058789 0.300805 Cd\n0.699195 0.058789 0.941211 Cd\n0.300805 0.941211 0.058789 Cd\n0.800805 0.441211 0.199195 Cd\n0.199195 0.800805 0.441211 Cd\n0.441211 0.558789 0.199195 Cd\n0.441211 0.800805 0.558789 Cd\n0.199195 0.558789 0.800805 Cd\n0.558789 0.441211 0.800805 Cd\n0.558789 0.199195 0.441211 Cd\n0.800805 0.199195 0.558789 Cd\n0.058789 0.941211 0.699195 Cd\n0.058789 0.300805 0.941211 Cd\n0.941211 0.300805 0.699195 Cd\n0.058789 0.699195 0.300805 Cd\n0.300805 0.058789 0.699195 Cd\n0.699195 0.300805 0.058789 Cd\n0.199195 0.441211 0.558789 Cd\n0.800805 0.558789 0.441211 Cd\n0.558789 0.800805 0.199195 Cd\n",
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"formula_full": "Cs2 Cd26",
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{
"id": "mp-541325",
"created_at": "2022-09-04T14:40:44.077125Z",
"structure_string": "Sr4 Ho2 Ga2 Cu4 O14\n1.0\n-2.705015 2.754692 11.584331\n2.705015 -2.754692 11.584331\n2.705015 2.754692 -11.584331\nSr Ho Ga Cu O\n4 2 2 4 14\ndirect\n0.134812 0.651832 0.484468 Sr\n0.865188 0.349656 0.517020 Sr\n0.667364 0.151832 0.517020 Sr\n0.332636 0.849656 0.484468 Sr\n0.000000 0.499425 0.499425 Ho\n0.500000 0.999425 0.499425 Ho\n0.319107 0.287230 0.106337 Ga\n0.680893 0.787230 0.968123 Ga\n0.071816 0.070047 0.999700 Cu\n0.928184 0.927884 0.998231 Cu\n0.570347 0.570047 0.998231 Cu\n0.429653 0.427884 0.999700 Cu\n0.635152 0.139991 0.275143 O\n0.364848 0.639991 0.504838 O\n0.313586 0.812539 0.999297 O\n0.686414 0.685711 0.498953 O\n0.313242 0.312539 0.498953 O\n0.686758 0.185711 0.999297 O\n0.812030 0.310867 0.001421 O\n0.187970 0.189391 0.498837 O\n0.809446 0.810867 0.498837 O\n0.190554 0.689391 0.001421 O\n0.720269 0.647902 0.015402 O\n0.279731 0.295133 0.927634 O\n0.132501 0.147902 0.927634 O\n0.867499 0.795133 0.015402 O\n",
"nsites": 26,
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"elements": [
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"Ho",
"Ga",
"Cu",
"O"
],
"chemical_system": "Cu-Ga-Ho-O-Sr",
"density": 6.242197145506795,
"density_atomic": 0.07530081435554516,
"volume": 345.28179040981854,
"volume_molar": 7.997444398895175,
"formula_full": "Sr4 Ho2 Ga2 Cu4 O14",
"formula_reduced": "Sr2HoGaCu2O7",
"formula_anonymous": "ABC2D2E7",
"energy": -172.65725387,
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"energy_uncorrected": -163.03925387,
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"updated_at": "2021-11-28T01:35:08.959000Z",
"spacegroup": 46
},
{
"id": "mp-1222290",
"created_at": "2022-09-04T14:40:44.093678Z",
"structure_string": "Li1 Mg1 In2\n1.0\n0.000000 3.584667 3.584667\n3.584667 0.000000 3.584667\n3.584667 3.584667 0.000000\nLi Mg In\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Li\n0.250000 0.250000 0.250000 Mg\n0.000000 0.000000 0.000000 In\n0.750000 0.750000 0.750000 In\n",
"nsites": 4,
"nelements": 3,
"elements": [
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"Mg",
"In"
],
"chemical_system": "In-Li-Mg",
"density": 4.702369627357575,
"density_atomic": 0.04341937245387918,
"volume": 92.12477688959854,
"volume_molar": 13.869709347818935,
"formula_full": "Li1 Mg1 In2",
"formula_reduced": "LiMgIn2",
"formula_anonymous": "ABC2",
"energy": -9.36959647,
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"band_gap": 0.0,
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"total_magnetization": 0.0070693,
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"updated_at": "2021-11-28T01:35:12.512000Z",
"spacegroup": 216
},
{
"id": "mp-758446",
"created_at": "2022-09-04T14:40:44.096191Z",
"structure_string": "Li4 V8 C8 O32\n1.0\n9.469308 0.000000 0.000000\n0.000000 6.287829 0.000000\n0.000000 6.143228 9.415673\nLi V C O\n4 8 8 32\ndirect\n0.312381 0.462947 0.902374 Li\n0.687619 0.537053 0.097626 Li\n0.187619 0.462947 0.402374 Li\n0.812381 0.537053 0.597626 Li\n0.555458 0.005786 0.365536 V\n0.930775 0.484084 0.887395 V\n0.069225 0.515916 0.112605 V\n0.444542 0.994214 0.634464 V\n0.569225 0.484084 0.387395 V\n0.944542 0.005786 0.865536 V\n0.055458 0.994214 0.134464 V\n0.430775 0.515916 0.612605 V\n0.862626 0.046670 0.331738 C\n0.634993 0.531150 0.838650 C\n0.365007 0.468850 0.161350 C\n0.137374 0.953330 0.668262 C\n0.865007 0.531150 0.338650 C\n0.637374 0.046670 0.831738 C\n0.362626 0.953330 0.168262 C\n0.134993 0.468850 0.661350 C\n0.741032 0.138336 0.267303 O\n0.976144 0.144647 0.240481 O\n0.755425 0.589916 0.767477 O\n0.111266 0.376771 0.008356 O\n0.515806 0.603881 0.757492 O\n0.395677 0.856866 0.511532 O\n0.879457 0.890061 0.458752 O\n0.628135 0.422951 0.968288 O\n0.371865 0.577049 0.031712 O\n0.120543 0.109939 0.541248 O\n0.604323 0.143134 0.488468 O\n0.484194 0.396119 0.242508 O\n0.888734 0.623229 0.991644 O\n0.244575 0.410084 0.232523 O\n0.023856 0.855353 0.759519 O\n0.258968 0.861664 0.732697 O\n0.744575 0.589916 0.267477 O\n0.984194 0.603881 0.257492 O\n0.758968 0.138336 0.767303 O\n0.104323 0.856866 0.011532 O\n0.523856 0.144647 0.740481 O\n0.388734 0.376771 0.508356 O\n0.871865 0.422951 0.468288 O\n0.620543 0.890061 0.958752 O\n0.379457 0.109939 0.041248 O\n0.128135 0.577049 0.531712 O\n0.611266 0.623229 0.491644 O\n0.476144 0.855353 0.259519 O\n0.895677 0.143134 0.988468 O\n0.241032 0.861664 0.232697 O\n0.015806 0.396119 0.742508 O\n0.255425 0.410084 0.732523 O\n",
"nsites": 52,
"nelements": 4,
"elements": [
"Li",
"V",
"C",
"O"
],
"chemical_system": "C-Li-O-V",
"density": 3.0903946755583065,
"density_atomic": 0.09275407766497083,
"volume": 560.6222530488072,
"volume_molar": 6.49258869432357,
"formula_full": "Li4 V8 C8 O32",
"formula_reduced": "LiV2(CO4)2",
"formula_anonymous": "AB2C2D8",
"energy": -422.75936785,
"energy_per_atom": -8.12998784326923,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:35:08.110000Z",
"spacegroup": 14
},
{
"id": "mp-1103664",
"created_at": "2022-09-04T14:40:44.097019Z",
"structure_string": "Ba2 Sc2 Cu2 S6\n1.0\n1.955569 -6.754559 0.000000\n1.955569 6.754559 0.000000\n0.000000 0.000000 9.818749\nBa Sc Cu S\n2 2 2 6\ndirect\n0.253732 0.746268 0.250000 Ba\n0.746268 0.253732 0.750000 Ba\n0.000000 0.000000 0.500000 Sc\n0.000000 0.000000 0.000000 Sc\n0.532684 0.467316 0.250000 Cu\n0.467316 0.532684 0.750000 Cu\n0.625771 0.374229 0.446509 S\n0.374229 0.625771 0.553491 S\n0.625771 0.374229 0.053491 S\n0.374229 0.625771 0.946509 S\n0.935901 0.064099 0.250000 S\n0.064099 0.935901 0.750000 S\n",
"nsites": 12,
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"elements": [
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"Sc",
"Cu",
"S"
],
"chemical_system": "Ba-Cu-S-Sc",
"density": 4.379043563948019,
"density_atomic": 0.04626205797923339,
"volume": 259.3918326198694,
"volume_molar": 13.017451066926776,
"formula_full": "Ba2 Sc2 Cu2 S6",
"formula_reduced": "BaScCuS3",
"formula_anonymous": "ABCD3",
"energy": -71.99102789,
"energy_per_atom": -5.999252324166666,
"energy_above_hull": null,
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"energy_uncorrected": -68.97302789,
"band_gap": 0.8353000000000002,
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"updated_at": "2021-11-28T01:35:11.176000Z",
"spacegroup": 63
},
{
"id": "mp-1222320",
"created_at": "2022-09-04T14:40:44.153292Z",
"structure_string": "Li1 In1 Se2\n1.0\n4.016029 0.000000 0.000000\n0.000000 4.016029 0.000000\n0.000000 0.000000 5.464607\nLi In Se\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Li\n0.500000 0.500000 0.500000 In\n0.000000 0.000000 0.500000 Se\n0.500000 0.500000 0.000000 Se\n",
"nsites": 4,
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"elements": [
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"In",
"Se"
],
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"density": 5.269341444657311,
"density_atomic": 0.04538448135640392,
"volume": 88.13585349996701,
"volume_molar": 13.2691628944885,
"formula_full": "Li1 In1 Se2",
"formula_reduced": "LiInSe2",
"formula_anonymous": "ABC2",
"energy": -15.337134379999998,
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"updated_at": "2021-11-28T01:35:10.918000Z",
"spacegroup": 123
},
{
"id": "mp-770912",
"created_at": "2022-09-04T14:40:52.133657Z",
"structure_string": "Na8 Mn4 Si4 C4 O28\n1.0\n0.160497 6.449069 5.222396\n0.160497 -6.449069 5.222396\n8.879326 0.000000 -5.172466\nNa Mn Si C O\n8 4 4 4 28\ndirect\n0.248596 0.234861 0.241619 Na\n0.748596 0.734861 0.241619 Na\n0.484861 0.998596 0.241619 Na\n0.984861 0.498596 0.241619 Na\n0.015139 0.501404 0.758381 Na\n0.515139 0.001404 0.758381 Na\n0.251404 0.265139 0.758381 Na\n0.751404 0.765139 0.758381 Na\n0.445208 0.695208 0.349212 Mn\n0.054792 0.804792 0.650788 Mn\n0.945208 0.195208 0.349212 Mn\n0.554792 0.304792 0.650788 Mn\n0.697566 0.447566 0.429562 Si\n0.197566 0.947566 0.429562 Si\n0.802434 0.052434 0.570438 Si\n0.302434 0.552434 0.570438 Si\n0.777625 0.027625 0.080643 C\n0.277625 0.527625 0.080643 C\n0.722375 0.472375 0.919357 C\n0.222375 0.972375 0.919357 C\n0.307707 0.057707 0.054950 O\n0.807707 0.557707 0.054950 O\n0.192293 0.442293 0.945050 O\n0.692293 0.942293 0.945050 O\n0.920120 0.170120 0.140278 O\n0.420120 0.670120 0.140278 O\n0.579880 0.329880 0.859722 O\n0.079880 0.829880 0.859722 O\n0.734970 0.984970 0.183140 O\n0.234970 0.484970 0.183140 O\n0.765030 0.515030 0.816860 O\n0.265030 0.015030 0.816860 O\n0.649215 0.899215 0.413980 O\n0.149215 0.399215 0.413980 O\n0.850785 0.600785 0.586020 O\n0.350785 0.100785 0.586020 O\n0.558939 0.308939 0.466692 O\n0.058939 0.808939 0.466692 O\n0.941061 0.191061 0.533308 O\n0.441061 0.691061 0.533308 O\n0.583852 0.536944 0.328165 O\n0.083852 0.036944 0.328165 O\n0.786944 0.333852 0.328165 O\n0.286944 0.833852 0.328165 O\n0.713056 0.166148 0.671835 O\n0.213056 0.666148 0.671835 O\n0.916148 0.963056 0.671835 O\n0.416148 0.463056 0.671835 O\n",
"nsites": 48,
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"C",
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"volume": 608.8117427692996,
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"formula_full": "Na8 Mn4 Si4 C4 O28",
"formula_reduced": "Na2MnSiCO7",
"formula_anonymous": "ABCD2E7",
"energy": -354.09440531,
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"updated_at": "2021-11-28T01:35:20.921000Z",
"spacegroup": 11
},
{
"id": "mp-1104698",
"created_at": "2022-09-04T14:40:52.139977Z",
"structure_string": "Eu9 Pt6\n1.0\n6.359105 -4.597415 0.000000\n6.359105 4.597415 0.000000\n3.035332 0.000000 7.236104\nEu Pt\n9 6\ndirect\n0.000000 0.000000 0.000000 Eu\n0.797827 0.797827 0.797827 Eu\n0.202173 0.202173 0.202173 Eu\n0.332557 0.604049 0.843572 Eu\n0.843572 0.332557 0.604049 Eu\n0.604049 0.843572 0.332557 Eu\n0.667443 0.395951 0.156428 Eu\n0.156428 0.667443 0.395951 Eu\n0.395951 0.156428 0.667443 Eu\n0.158204 0.956510 0.590267 Pt\n0.590267 0.158204 0.956510 Pt\n0.956510 0.590267 0.158204 Pt\n0.841796 0.043490 0.409733 Pt\n0.409733 0.841796 0.043490 Pt\n0.043490 0.409733 0.841796 Pt\n",
"nsites": 15,
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"elements": [
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"density": 9.96155219719594,
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"volume": 423.1014368673578,
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"formula_full": "Eu9 Pt6",
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"formula_anonymous": "A2B3",
"energy": -141.97117971,
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"spacegroup": 148
},
{
"id": "mp-1206760",
"created_at": "2022-09-04T14:40:52.141729Z",
"structure_string": "Ba3 Mn1 F6\n1.0\n2.039665 3.095138 -6.797275\n-3.449917 -6.068433 3.979505\n-3.923543 6.335722 -1.833322\nBa Mn F\n3 1 6\ndirect\n0.500000 0.000000 0.000000 Ba\n0.000000 0.500000 0.500000 Ba\n0.000000 0.000000 0.500000 Ba\n0.000000 0.000000 0.000000 Mn\n0.757290 0.945919 0.272358 F\n0.242710 0.054081 0.727642 F\n0.612459 0.699230 0.773244 F\n0.387541 0.300770 0.226756 F\n0.925591 0.631473 0.916785 F\n0.074409 0.368527 0.083215 F\n",
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"formula_full": "Ba3 Mn1 F6",
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"spacegroup": 2
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{
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},
{
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},
{
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"created_at": "2022-09-04T14:40:44.114043Z",
"structure_string": "Mg4 Co4 F20\n1.0\n9.599413 0.000000 0.000000\n0.000000 5.185074 0.000000\n0.000000 2.510671 6.912995\nMg Co F\n4 4 20\ndirect\n0.012467 0.522947 0.747135 Mg\n0.512467 0.477053 0.752865 Mg\n0.987533 0.477053 0.252865 Mg\n0.487533 0.522947 0.247135 Mg\n0.753450 0.101229 0.601716 Co\n0.253450 0.898771 0.898284 Co\n0.246550 0.898771 0.398284 Co\n0.746550 0.101229 0.101716 Co\n0.888028 0.393150 0.575123 F\n0.388028 0.606850 0.924877 F\n0.111972 0.606850 0.424877 F\n0.611972 0.393150 0.075123 F\n0.608152 0.356088 0.489057 F\n0.108152 0.643912 0.010943 F\n0.391848 0.643912 0.510943 F\n0.891848 0.356088 0.989057 F\n0.397574 0.146479 0.803589 F\n0.897574 0.853521 0.696411 F\n0.602426 0.853521 0.196411 F\n0.102426 0.146479 0.303589 F\n0.134802 0.206046 0.846910 F\n0.634802 0.793954 0.653090 F\n0.865198 0.793954 0.153090 F\n0.365198 0.206046 0.346910 F\n0.679533 0.174927 0.832820 F\n0.179533 0.825073 0.667180 F\n0.320467 0.825073 0.167180 F\n0.820467 0.174927 0.332820 F\n",
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}
]
}