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{
"id": "mp-647575",
"created_at": "2022-09-04T14:47:40.937455Z",
"structure_string": "K24 Zn12 Cl48\n1.0\n7.364715 0.000000 0.000000\n0.000000 12.559186 0.000000\n0.000000 0.000000 27.092535\nK Zn Cl\n24 12 48\ndirect\n0.277944 0.186782 0.831795 K\n0.213354 0.918816 0.043051 K\n0.777944 0.686782 0.668205 K\n0.278042 0.583188 0.210258 K\n0.261788 0.314190 0.665847 K\n0.735645 0.414603 0.120280 K\n0.277944 0.313218 0.331795 K\n0.777944 0.813218 0.168205 K\n0.235645 0.585397 0.879720 K\n0.706454 0.686923 0.001611 K\n0.706454 0.813077 0.501611 K\n0.206454 0.313077 0.998389 K\n0.206454 0.186923 0.498389 K\n0.261788 0.185810 0.165847 K\n0.735645 0.085397 0.620280 K\n0.713354 0.081184 0.956949 K\n0.761788 0.814190 0.834153 K\n0.761788 0.685810 0.334153 K\n0.213354 0.581184 0.543051 K\n0.778042 0.416812 0.789742 K\n0.713354 0.418816 0.456949 K\n0.235645 0.914603 0.379720 K\n0.278042 0.916812 0.710258 K\n0.778042 0.083188 0.289742 K\n0.763525 0.417967 0.259640 Zn\n0.250118 0.919267 0.572107 Zn\n0.250118 0.580733 0.072107 Zn\n0.220455 0.917684 0.904880 Zn\n0.720455 0.417684 0.595120 Zn\n0.763525 0.082033 0.759640 Zn\n0.263525 0.582033 0.740360 Zn\n0.750118 0.419267 0.927893 Zn\n0.750118 0.080733 0.427893 Zn\n0.220455 0.582316 0.404880 Zn\n0.720455 0.082316 0.095120 Zn\n0.263525 0.917967 0.240360 Zn\n0.686813 0.063373 0.177096 Cl\n0.326297 0.556408 0.992042 Cl\n0.498142 0.137587 0.721975 Cl\n0.184889 0.421311 0.444346 Cl\n0.508815 0.643020 0.111167 Cl\n0.990813 0.349059 0.569708 Cl\n0.183242 0.424802 0.112443 Cl\n0.498142 0.362413 0.221975 Cl\n0.008815 0.356980 0.888833 Cl\n0.683242 0.924802 0.387557 Cl\n0.998142 0.637587 0.778025 Cl\n0.834583 0.925418 0.720641 Cl\n0.001070 0.693836 0.435141 Cl\n0.481384 0.793734 0.255711 Cl\n0.522283 0.300475 0.915968 Cl\n0.195544 0.564119 0.659428 Cl\n0.683242 0.575198 0.887557 Cl\n0.826297 0.443592 0.007958 Cl\n0.184889 0.078689 0.944346 Cl\n0.522283 0.199525 0.415968 Cl\n0.008815 0.143020 0.388833 Cl\n0.695544 0.435881 0.340572 Cl\n0.490813 0.849059 0.930292 Cl\n0.186813 0.936627 0.822904 Cl\n0.001070 0.806164 0.935141 Cl\n0.334583 0.425418 0.779359 Cl\n0.686813 0.436627 0.677096 Cl\n0.684889 0.921311 0.055654 Cl\n0.501070 0.306164 0.564859 Cl\n0.481384 0.706266 0.755711 Cl\n0.684889 0.578689 0.555654 Cl\n0.981384 0.206266 0.744289 Cl\n0.195544 0.935881 0.159428 Cl\n0.834583 0.574582 0.220641 Cl\n0.981384 0.293734 0.244289 Cl\n0.990813 0.150941 0.069708 Cl\n0.022283 0.800475 0.584032 Cl\n0.998142 0.862413 0.278025 Cl\n0.508815 0.856980 0.611167 Cl\n0.826297 0.056408 0.507958 Cl\n0.334583 0.074582 0.279359 Cl\n0.183242 0.075198 0.612443 Cl\n0.695544 0.064119 0.840572 Cl\n0.186813 0.563373 0.322904 Cl\n0.022283 0.699525 0.084032 Cl\n0.326297 0.943592 0.492042 Cl\n0.490813 0.650941 0.430292 Cl\n0.501070 0.193836 0.064859 Cl\n",
"nsites": 84,
"nelements": 3,
"elements": [
"K",
"Zn",
"Cl"
],
"chemical_system": "Cl-K-Zn",
"density": 2.2695722508685567,
"density_atomic": 0.03352063255773511,
"volume": 2505.919297773408,
"volume_molar": 17.965474695704543,
"formula_full": "K24 Zn12 Cl48",
"formula_reduced": "K2ZnCl4",
"formula_anonymous": "AB2C4",
"energy": -298.35811847,
"energy_per_atom": -3.5518823627380955,
"energy_above_hull": null,
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"energy_uncorrected": -268.88611847,
"band_gap": 4.5321,
"is_gap_direct": true,
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"total_magnetization": 0.0142884,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:21.550000Z",
"spacegroup": 33
},
{
"id": "mp-1227733",
"created_at": "2022-09-04T14:47:40.971570Z",
"structure_string": "Ba1 Sn1 F4\n1.0\n7.088034 -2.162007 0.000000\n7.088034 2.162007 0.000000\n6.428574 0.000000 3.686181\nBa Sn F\n1 1 4\ndirect\n0.000000 0.000000 0.000000 Ba\n0.500000 0.500000 0.500000 Sn\n0.620101 0.620101 0.620101 F\n0.130005 0.130005 0.130005 F\n0.869995 0.869995 0.869995 F\n0.379899 0.379899 0.379899 F\n",
"nsites": 6,
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"elements": [
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"chemical_system": "Ba-F-Sn",
"density": 4.880200719451153,
"density_atomic": 0.053108215712833355,
"volume": 112.97687032912552,
"volume_molar": 11.339376929104356,
"formula_full": "Ba1 Sn1 F4",
"formula_reduced": "BaSnF4",
"formula_anonymous": "ABC4",
"energy": -33.50387368,
"energy_per_atom": -5.583978946666666,
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"energy_uncorrected": -31.65587368,
"band_gap": 3.7754,
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"total_magnetization": 0.0003898,
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"updated_at": "2021-11-28T01:38:16.021000Z",
"spacegroup": 166
},
{
"id": "mp-1220651",
"created_at": "2022-09-04T14:47:40.973026Z",
"structure_string": "Nd2 Mn17 C2\n1.0\n4.322430 2.483073 4.120912\n-4.322430 2.483073 4.120912\n0.000000 -4.970920 4.123906\nNd Mn C\n2 17 2\ndirect\n0.645356 0.645356 0.661555 Nd\n0.354644 0.354644 0.338445 Nd\n0.908489 0.908489 0.907458 Mn\n0.091511 0.091511 0.092542 Mn\n0.268248 0.731752 0.000000 Mn\n0.720443 0.996586 0.282183 Mn\n0.003414 0.279557 0.717817 Mn\n0.279557 0.003414 0.717817 Mn\n0.996586 0.720443 0.282183 Mn\n0.731752 0.268248 0.000000 Mn\n0.000000 0.000000 0.500000 Mn\n0.000000 0.500000 0.000000 Mn\n0.500000 0.000000 0.000000 Mn\n0.869315 0.333821 0.335827 Mn\n0.343754 0.343754 0.865349 Mn\n0.333821 0.869315 0.335827 Mn\n0.130685 0.666179 0.664173 Mn\n0.656246 0.656246 0.134651 Mn\n0.666179 0.130685 0.664173 Mn\n0.500000 0.000000 0.500000 C\n0.000000 0.500000 0.500000 C\n",
"nsites": 21,
"nelements": 3,
"elements": [
"Nd",
"Mn",
"C"
],
"chemical_system": "C-Mn-Nd",
"density": 7.792545219613161,
"density_atomic": 0.07906311337308712,
"volume": 265.6105875935357,
"volume_molar": 7.616877837307531,
"formula_full": "Nd2 Mn17 C2",
"formula_reduced": "Nd2Mn17C2",
"formula_anonymous": "A2B2C17",
"energy": -184.25129837,
"energy_per_atom": -8.773871350952382,
"energy_above_hull": null,
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"energy_uncorrected": -184.25129837,
"band_gap": 0.0,
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"total_magnetization": 5.2221053,
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"updated_at": "2021-11-28T01:38:17.704000Z",
"spacegroup": 12
},
{
"id": "mp-759486",
"created_at": "2022-09-04T14:47:41.134155Z",
"structure_string": "Li1 Nb1 Sn3 P6 O24\n1.0\n8.822692 0.000000 0.000000\n-4.395670 -7.662671 0.000000\n-4.397424 2.518866 -7.267183\nLi Nb Sn P O\n1 1 3 6 24\ndirect\n0.913587 0.266024 0.736857 Li\n0.713287 0.848680 0.576311 Nb\n0.278765 0.139165 0.416105 Sn\n0.717492 0.358511 0.083783 Sn\n0.292510 0.649586 0.925173 Sn\n0.203611 0.457483 0.241690 P\n0.787925 0.748260 0.244292 P\n0.501520 0.964303 0.752575 P\n0.500728 0.039849 0.251703 P\n0.215627 0.248081 0.754297 P\n0.778421 0.526085 0.742243 P\n0.394688 0.008195 0.578953 O\n0.761961 0.496809 0.904445 O\n0.205415 0.197799 0.583863 O\n0.651064 0.129581 0.929087 O\n0.167628 0.270908 0.252940 O\n0.984391 0.902225 0.256481 O\n0.036489 0.471113 0.240006 O\n0.404302 0.276712 0.933961 O\n0.648504 0.921011 0.739405 O\n0.785013 0.573534 0.251384 O\n0.679447 0.212259 0.255341 O\n0.325484 0.788431 0.749082 O\n0.345636 0.074765 0.248282 O\n0.192771 0.411962 0.753853 O\n0.592924 0.717174 0.066027 O\n0.006486 0.089703 0.733734 O\n0.959743 0.520082 0.759370 O\n0.575651 0.382092 0.556072 O\n0.820940 0.719017 0.732575 O\n0.362926 0.869729 0.082317 O\n0.787929 0.804228 0.412402 O\n0.205835 0.479752 0.069843 O\n0.620459 0.000922 0.431347 O\n0.423705 0.622251 0.415665 O\n",
"nsites": 35,
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"elements": [
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"P",
"O"
],
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"density": 3.467103037855109,
"density_atomic": 0.07123946513511258,
"volume": 491.30071279478443,
"volume_molar": 8.453377279824355,
"formula_full": "Li1 Nb1 Sn3 P6 O24",
"formula_reduced": "LiNbSn3(PO4)6",
"formula_anonymous": "ABC3D6E24",
"energy": -265.9732819,
"energy_per_atom": -7.599236625714286,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:38:19.469000Z",
"spacegroup": 1
},
{
"id": "mp-1023900",
"created_at": "2022-09-04T14:47:42.581038Z",
"structure_string": "Si4 S4\n1.0\n3.985430 0.000000 0.000000\n0.000000 6.642900 0.000000\n0.000000 0.000000 23.998330\nSi S\n4 4\ndirect\n0.750000 0.750000 0.027324 Si\n0.750000 0.250000 0.027324 Si\n0.250000 0.750000 0.972676 Si\n0.250000 0.250000 0.972676 Si\n0.795253 0.500000 0.084831 S\n0.704747 0.000000 0.084831 S\n0.204747 0.500000 0.915169 S\n0.295253 0.000000 0.915169 S\n",
"nsites": 8,
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"elements": [
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],
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"density": 0.6288316745264756,
"density_atomic": 0.0125914592884635,
"volume": 635.3512977903785,
"volume_molar": 47.8271868417792,
"formula_full": "Si4 S4",
"formula_reduced": "SiS",
"formula_anonymous": "AB",
"energy": -43.62015764,
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"updated_at": "2021-11-28T01:38:18.636000Z",
"spacegroup": 53
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{
"id": "mp-1367343",
"created_at": "2022-09-04T14:47:40.769177Z",
"structure_string": "Li4 Ti8 O16\n1.0\n3.912662 0.000000 0.000000\n0.000000 8.204286 0.000000\n0.000000 0.015640 8.905066\nLi Ti O\n4 8 16\ndirect\n0.500000 0.126255 0.867473 Li\n0.500000 0.873745 0.132527 Li\n0.000000 0.873035 0.367366 Li\n0.000000 0.126965 0.632634 Li\n0.500000 0.854636 0.622874 Ti\n0.000000 0.853470 0.885604 Ti\n0.000000 0.388131 0.889030 Ti\n0.000000 0.611869 0.110970 Ti\n0.000000 0.146530 0.114396 Ti\n0.500000 0.145364 0.377126 Ti\n0.500000 0.611976 0.382676 Ti\n0.500000 0.388024 0.617324 Ti\n0.000000 0.883126 0.650829 O\n0.000000 0.369397 0.653609 O\n0.500000 0.368710 0.853039 O\n0.500000 0.882669 0.855882 O\n0.000000 0.624683 0.890270 O\n0.000000 0.124368 0.900473 O\n0.000000 0.875632 0.099527 O\n0.000000 0.375317 0.109730 O\n0.500000 0.117331 0.144118 O\n0.500000 0.631290 0.146961 O\n0.000000 0.630603 0.346391 O\n0.000000 0.116874 0.349171 O\n0.500000 0.374685 0.397533 O\n0.500000 0.874581 0.402932 O\n0.500000 0.125419 0.597068 O\n0.500000 0.625315 0.602467 O\n",
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"volume": 285.85794444687406,
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"formula_full": "Li4 Ti8 O16",
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"updated_at": "2021-11-28T01:38:15.178000Z",
"spacegroup": 53
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{
"id": "mp-5072",
"created_at": "2022-09-04T14:47:40.821624Z",
"structure_string": "Rb2 Hg1 O2\n1.0\n-2.119887 2.119887 7.210195\n2.119887 -2.119887 7.210195\n2.119887 2.119887 -7.210195\nRb Hg O\n2 1 2\ndirect\n0.666553 0.666553 0.000000 Rb\n0.333447 0.333447 0.000000 Rb\n0.000000 0.000000 0.000000 Hg\n0.861009 0.861009 0.000000 O\n0.138991 0.138991 0.000000 O\n",
"nsites": 5,
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"volume": 129.6081838057543,
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"formula_full": "Rb2 Hg1 O2",
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"formula_anonymous": "AB2C2",
"energy": -18.6846544,
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"updated_at": "2021-11-28T01:38:17.101000Z",
"spacegroup": 139
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{
"id": "mp-1491",
"created_at": "2022-09-04T14:47:40.866448Z",
"structure_string": "V1 B2\n1.0\n1.499110 -2.596535 0.000000\n1.499110 2.596535 0.000000\n0.000000 0.000000 3.029774\nV B\n1 2\ndirect\n0.000000 0.000000 0.000000 V\n0.333333 0.666667 0.500000 B\n0.666667 0.333333 0.500000 B\n",
"nsites": 3,
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"elements": [
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"spacegroup": 191
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{
"id": "mp-1021284",
"created_at": "2022-09-04T14:47:40.939620Z",
"structure_string": "Li2 Mg12 Nb2\n1.0\n4.980736 0.000000 0.000000\n0.000000 6.220152 0.000000\n0.000000 0.000000 10.844272\nLi Mg Nb\n2 12 2\ndirect\n0.000000 0.500000 0.328757 Li\n0.000000 0.000000 0.828757 Li\n0.000000 0.261708 0.087812 Mg\n0.000000 0.738292 0.087812 Mg\n0.000000 0.000000 0.333244 Mg\n0.500000 0.744646 0.416333 Mg\n0.500000 0.255354 0.416333 Mg\n0.500000 0.000000 0.165076 Mg\n0.000000 0.761708 0.587812 Mg\n0.000000 0.238292 0.587812 Mg\n0.000000 0.500000 0.833244 Mg\n0.500000 0.244646 0.916333 Mg\n0.500000 0.755354 0.916333 Mg\n0.500000 0.500000 0.665076 Mg\n0.500000 0.500000 0.164634 Nb\n0.500000 0.000000 0.664634 Nb\n",
"nsites": 16,
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"volume": 335.96568586617775,
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"formula_full": "Li2 Mg12 Nb2",
"formula_reduced": "LiMg6Nb",
"formula_anonymous": "ABC6",
"energy": -40.32635693,
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"spacegroup": 38
},
{
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}