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{
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{
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"structure_string": "Ba1 Li1 Al3 P2 H2 O14\n1.0\n5.383752 3.359286 -3.709999\n-5.260185 3.169364 3.716286\n0.324338 0.002485 7.926746\nBa Li Al P H O\n1 1 3 2 2 14\ndirect\n0.123890 0.046713 0.987494 Ba\n0.668356 0.805085 0.183869 Li\n0.014930 0.012357 0.499614 Al\n0.519395 0.006451 0.516753 Al\n0.010989 0.509497 0.499869 Al\n0.281486 0.727596 0.854454 P\n0.733145 0.284959 0.149038 P\n0.330025 0.685513 0.364811 H\n0.702772 0.336898 0.651881 H\n0.345952 0.659109 0.081049 O\n0.632476 0.337541 0.926720 O\n0.143025 0.872853 0.759136 O\n0.854922 0.121041 0.236514 O\n0.124593 0.501326 0.774829 O\n0.509901 0.890461 0.780758 O\n0.527010 0.127639 0.252493 O\n0.907071 0.514430 0.226739 O\n0.323552 0.691707 0.482008 O\n0.701767 0.329468 0.531141 O\n0.806090 0.978205 0.607804 O\n0.033569 0.221716 0.587126 O\n0.982260 0.798342 0.398354 O\n0.217107 0.037549 0.398256 O\n",
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"formula_full": "Ba1 Li1 Al3 P2 H2 O14",
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{
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"formula_full": "Tl2 H24 C8 S4 I6 O4",
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"spacegroup": 15
},
{
"id": "mp-1235750",
"created_at": "2022-09-04T14:39:48.668522Z",
"structure_string": "Li1 Mn1 V1 P2 H2 O10\n1.0\n5.305717 -0.287766 0.076745\n-2.257970 7.267541 -0.033892\n-0.534807 -1.996906 4.741654\nLi Mn V P H O\n1 1 1 2 2 10\ndirect\n0.495993 0.984470 0.977481 Li\n0.008905 0.005837 0.997857 Mn\n0.007152 0.502677 0.996107 V\n0.347322 0.245986 0.637905 P\n0.668472 0.760781 0.354247 P\n0.944405 0.323278 0.317150 H\n0.051842 0.680094 0.672720 H\n0.113898 0.734984 0.879250 O\n0.152092 0.360032 0.682942 O\n0.363036 0.613410 0.242629 O\n0.314876 0.131772 0.317612 O\n0.281325 0.092832 0.783384 O\n0.734876 0.913321 0.207891 O\n0.702005 0.875541 0.674739 O\n0.652260 0.395109 0.749716 O\n0.862520 0.645784 0.310943 O\n0.899020 0.271130 0.109926 O\n",
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"elements": [
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],
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"formula_full": "Li1 Mn1 V1 P2 H2 O10",
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{
"id": "mp-1218645",
"created_at": "2022-09-04T14:39:48.121083Z",
"structure_string": "Sr4 Ce1 Y3 Fe2 Cu4 O18\n1.0\n3.794583 0.000000 0.000000\n0.000000 3.931316 0.000000\n0.000000 0.000000 28.363058\nSr Ce Y Fe Cu O\n4 1 3 2 4 18\ndirect\n0.000000 0.000000 0.578989 Sr\n0.500000 0.500000 0.071362 Sr\n0.500000 0.500000 0.927613 Sr\n0.000000 0.000000 0.432522 Sr\n0.500000 0.500000 0.204260 Ce\n0.500000 0.500000 0.789802 Y\n0.000000 0.000000 0.293713 Y\n0.000000 0.000000 0.707745 Y\n0.000000 0.000000 0.863958 Fe\n0.500000 0.500000 0.364486 Fe\n0.000000 0.000000 0.999577 Cu\n0.500000 0.500000 0.500511 Cu\n0.500000 0.500000 0.640207 Cu\n0.000000 0.000000 0.140595 Cu\n0.500000 0.500000 0.565222 O\n0.000000 0.000000 0.065325 O\n0.000000 0.000000 0.931866 O\n0.500000 0.500000 0.431058 O\n0.000000 0.500000 0.647650 O\n0.500000 0.000000 0.150986 O\n0.500000 0.000000 0.647338 O\n0.000000 0.500000 0.150577 O\n0.500000 0.000000 0.852178 O\n0.000000 0.500000 0.348101 O\n0.000000 0.500000 0.852495 O\n0.500000 0.000000 0.349526 O\n0.000000 0.500000 0.748307 O\n0.500000 0.000000 0.248509 O\n0.500000 0.000000 0.751217 O\n0.000000 0.500000 0.249963 O\n0.000000 0.500000 0.998471 O\n0.500000 0.000000 0.495872 O\n",
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{
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"structure_string": "Na2 Li10 Fe4 P4 C4 O28\n1.0\n6.503554 0.000000 0.000000\n0.093733 8.564105 0.000000\n0.049649 0.816817 10.210742\nNa Li Fe P C O\n2 10 4 4 4 28\ndirect\n0.749135 0.913251 0.121503 Na\n0.495472 0.259132 0.626231 Na\n0.778578 0.916428 0.621593 Li\n0.974367 0.718345 0.379699 Li\n0.529856 0.714703 0.381041 Li\n0.974073 0.718841 0.872931 Li\n0.514328 0.725863 0.868028 Li\n0.471819 0.282211 0.125988 Li\n0.028436 0.284039 0.123837 Li\n0.021832 0.276582 0.628395 Li\n0.238937 0.092085 0.382545 Li\n0.233525 0.103744 0.891030 Li\n0.245502 0.666826 0.104458 Fe\n0.248178 0.665739 0.604875 Fe\n0.760798 0.333850 0.390326 Fe\n0.751714 0.338254 0.891637 Fe\n0.746691 0.579496 0.136823 P\n0.754912 0.589865 0.636698 P\n0.251784 0.413193 0.355227 P\n0.245761 0.417058 0.858205 P\n0.245936 0.967231 0.150840 C\n0.242227 0.961039 0.657853 C\n0.751608 0.030428 0.361705 C\n0.757883 0.041004 0.842790 C\n0.746292 0.881909 0.345275 O\n0.752354 0.892551 0.823441 O\n0.242617 0.931889 0.029919 O\n0.244824 0.935140 0.534739 O\n0.240182 0.854054 0.244200 O\n0.255610 0.841532 0.745599 O\n0.933178 0.674530 0.079187 O\n0.557975 0.678944 0.085536 O\n0.933716 0.701424 0.589822 O\n0.559524 0.677952 0.582553 O\n0.752860 0.569016 0.289960 O\n0.244296 0.576895 0.408605 O\n0.748279 0.571331 0.789934 O\n0.251426 0.580780 0.909824 O\n0.742578 0.411114 0.091831 O\n0.240728 0.432784 0.202277 O\n0.777834 0.427858 0.582821 O\n0.227347 0.434875 0.706335 O\n0.447582 0.317356 0.396923 O\n0.074278 0.305362 0.410710 O\n0.437188 0.314190 0.900745 O\n0.064888 0.315994 0.918792 O\n0.763326 0.133712 0.260786 O\n0.770535 0.145739 0.743416 O\n0.746581 0.080130 0.478341 O\n0.750584 0.089622 0.958882 O\n0.254866 0.112431 0.179976 O\n0.225199 0.101681 0.695315 O\n",
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{
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"energy_uncorrected": -997.58040468,
"band_gap": 0.0,
"is_gap_direct": true,
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"updated_at": "2021-11-28T01:34:53.595000Z",
"spacegroup": 61
},
{
"id": "mp-1234437",
"created_at": "2022-09-04T14:40:05.619877Z",
"structure_string": "Ca1 La2 Co2 Sb2 Pb2 O12\n1.0\n6.074095 0.100225 0.051288\n0.101841 6.206686 0.108360\n0.075720 0.157960 8.126631\nCa La Co Sb Pb O\n1 2 2 2 2 12\ndirect\n0.956003 0.711058 0.571427 Ca\n0.485925 0.467470 0.803850 La\n0.986314 0.997452 0.207676 La\n0.025852 0.325724 0.418772 Co\n0.530143 0.991558 0.002392 Co\n0.984821 0.516070 0.014626 Sb\n0.501634 0.013573 0.499739 Sb\n0.483436 0.584816 0.277138 Pb\n0.059429 0.095730 0.794874 Pb\n0.601244 0.963683 0.260193 O\n0.080016 0.482097 0.770969 O\n0.457427 0.081231 0.746296 O\n0.923158 0.550905 0.262618 O\n0.228075 0.863960 0.427411 O\n0.730950 0.708109 0.944856 O\n0.826476 0.094209 0.512741 O\n0.218650 0.272511 0.042318 O\n0.338109 0.300520 0.473359 O\n0.777840 0.265045 0.986585 O\n0.591229 0.698589 0.567095 O\n0.201361 0.755272 0.023396 O\n",
"nsites": 21,
"nelements": 6,
"elements": [
"Ca",
"La",
"Co",
"Sb",
"Pb",
"O"
],
"chemical_system": "Ca-Co-La-O-Pb-Sb",
"density": 6.9730531275836345,
"density_atomic": 0.06859055120168157,
"volume": 306.1646193548181,
"volume_molar": 8.77984015945969,
"formula_full": "Ca1 La2 Co2 Sb2 Pb2 O12",
"formula_reduced": "CaLa2Co2Sb2(PbO6)2",
"formula_anonymous": "AB2C2D2E2F12",
"energy": -145.16543298000002,
"energy_per_atom": -6.912639665714287,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -133.64543298,
"band_gap": 0.3052000000000001,
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"updated_at": "2021-11-28T01:34:48.061000Z",
"spacegroup": 1
},
{
"id": "mp-866806",
"created_at": "2022-09-04T14:40:11.174315Z",
"structure_string": "Tb2 Ag2 H4 C4 S2 O18\n1.0\n3.477269 6.912415 0.000000\n-3.477269 6.912415 0.000000\n0.000000 4.121841 8.101111\nTb Ag H C S O\n2 2 4 4 2 18\ndirect\n0.757246 0.757246 0.268287 Tb\n0.242754 0.242754 0.731713 Tb\n0.913644 0.913644 0.668481 Ag\n0.086356 0.086356 0.331519 Ag\n0.698953 0.698953 0.988286 H\n0.301047 0.301047 0.011714 H\n0.584804 0.584804 0.147042 H\n0.415196 0.415196 0.852958 H\n0.982761 0.982761 0.930132 C\n0.017239 0.017239 0.069868 C\n0.390230 0.609770 0.500000 C\n0.609770 0.390230 0.500000 C\n0.666334 0.666334 0.716413 S\n0.333666 0.333666 0.283587 S\n0.664357 0.664357 0.108832 O\n0.335643 0.335643 0.891168 O\n0.551575 0.551575 0.752839 O\n0.448425 0.448425 0.247161 O\n0.520209 0.865423 0.790803 O\n0.134577 0.479791 0.209197 O\n0.479791 0.134577 0.209197 O\n0.865423 0.520209 0.790803 O\n0.738768 0.738768 0.534549 O\n0.261232 0.261232 0.465451 O\n0.398330 0.782898 0.417989 O\n0.217102 0.601670 0.582011 O\n0.601670 0.217102 0.582011 O\n0.782898 0.398330 0.417989 O\n0.056322 0.056322 0.782250 O\n0.943678 0.943678 0.217750 O\n0.881723 0.881723 0.972372 O\n0.118277 0.118277 0.027628 O\n",
"nsites": 32,
"nelements": 6,
"elements": [
"Tb",
"Ag",
"H",
"C",
"S",
"O"
],
"chemical_system": "Ag-C-H-O-S-Tb",
"density": 3.998598426859642,
"density_atomic": 0.08216886858649654,
"volume": 389.4418963103359,
"volume_molar": 7.328980991944273,
"formula_full": "Tb2 Ag2 H4 C4 S2 O18",
"formula_reduced": "TbAgH2C2SO9",
"formula_anonymous": "ABCD2E2F9",
"energy": -224.3523123,
"energy_per_atom": -7.011009759375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -211.9863123,
"band_gap": 2.9054,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0008605,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:51.797000Z",
"spacegroup": 12
}
]
}