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{
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"results": [
{
"id": "mp-637206",
"created_at": "2022-09-04T14:45:00.687146Z",
"structure_string": "Al4 Bi4 Se4 Cl16\n1.0\n-6.127248 6.127248 5.710332\n6.127248 -6.127248 5.710332\n6.127248 6.127248 -5.710332\nAl Bi Se Cl\n4 4 4 16\ndirect\n0.713330 0.588037 0.730127 Al\n0.411963 0.142090 0.125293 Al\n0.857910 0.983203 0.269873 Al\n0.016797 0.286670 0.874707 Al\n0.526909 0.930020 0.715537 Bi\n0.214482 0.811372 0.284463 Bi\n0.069980 0.785518 0.596889 Bi\n0.188628 0.473091 0.403111 Bi\n0.324243 0.025870 0.591056 Se\n0.266814 0.675757 0.701627 Se\n0.434814 0.733186 0.408944 Se\n0.974130 0.565186 0.298373 Se\n0.777344 0.187718 0.691520 Cl\n0.496198 0.085824 0.308480 Cl\n0.076764 0.032947 0.258547 Cl\n0.454617 0.435279 0.618099 Cl\n0.648128 0.864473 0.053452 Cl\n0.774400 0.818217 0.741453 Cl\n0.967053 0.225600 0.043818 Cl\n0.812282 0.503802 0.589626 Cl\n0.405324 0.351872 0.216345 Cl\n0.564721 0.182820 0.019338 Cl\n0.811021 0.594676 0.946548 Cl\n0.181783 0.923236 0.956182 Cl\n0.817180 0.836518 0.381901 Cl\n0.914176 0.222656 0.410374 Cl\n0.135527 0.188979 0.783655 Cl\n0.163482 0.545383 0.980662 Cl\n",
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"Se",
"Cl"
],
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"formula_full": "Al4 Bi4 Se4 Cl16",
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"spacegroup": 82
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{
"id": "mp-1198308",
"created_at": "2022-09-04T14:44:26.819580Z",
"structure_string": "V4 H24 C8 S8 O30\n1.0\n0.000000 -6.044728 0.000000\n-10.636170 -3.022364 0.000000\n-0.069690 -3.022364 -13.338739\nV H C S O\n4 24 8 8 30\ndirect\n0.036899 0.315829 0.628857 V\n0.981585 0.184171 0.871143 V\n0.963101 0.684171 0.371143 V\n0.018415 0.815829 0.128857 V\n0.678008 0.406331 0.405932 H\n0.490271 0.093669 0.094068 H\n0.321992 0.593669 0.594068 H\n0.509729 0.906331 0.905932 H\n0.633960 0.250424 0.428816 H\n0.313200 0.249576 0.071184 H\n0.366040 0.749576 0.571184 H\n0.686800 0.750424 0.928816 H\n0.661095 0.314419 0.304588 H\n0.280102 0.185581 0.195412 H\n0.338905 0.685581 0.695412 H\n0.719898 0.814419 0.804588 H\n0.763522 0.022463 0.553347 H\n0.339332 0.477537 0.946653 H\n0.236478 0.977537 0.446653 H\n0.660668 0.522463 0.053347 H\n0.777639 0.063112 0.677783 H\n0.518534 0.436888 0.822217 H\n0.222361 0.936888 0.322217 H\n0.481466 0.563112 0.177783 H\n0.750379 0.909370 0.652594 H\n0.312343 0.590630 0.847406 H\n0.249621 0.090630 0.347406 H\n0.687657 0.409370 0.152594 H\n0.598705 0.337033 0.384366 C\n0.320104 0.162967 0.115634 C\n0.401295 0.662967 0.615634 C\n0.679896 0.837033 0.884366 C\n0.705468 0.009846 0.634171 C\n0.349486 0.490154 0.865829 C\n0.294532 0.990154 0.365829 C\n0.650514 0.509846 0.134171 C\n0.289584 0.395469 0.407023 S\n0.092076 0.104531 0.092977 S\n0.710416 0.604531 0.592977 S\n0.907924 0.895469 0.907023 S\n0.395466 0.061516 0.662841 S\n0.119823 0.438484 0.837160 S\n0.604534 0.938484 0.337160 S\n0.880177 0.561516 0.162841 S\n0.189494 0.313375 0.363339 O\n0.866207 0.186625 0.136661 O\n0.810506 0.686625 0.636661 O\n0.133793 0.813375 0.863339 O\n0.318566 0.066851 0.773462 O\n0.158878 0.433149 0.726538 O\n0.681434 0.933149 0.226538 O\n0.841122 0.566851 0.273462 O\n0.929163 0.250000 0.750000 O\n0.070837 0.750000 0.250000 O\n0.241415 0.527243 0.366080 O\n0.134738 0.972757 0.133920 O\n0.758585 0.472757 0.633920 O\n0.865262 0.027243 0.866080 O\n0.348318 0.197065 0.620903 O\n0.166286 0.302935 0.879097 O\n0.651682 0.802935 0.379097 O\n0.833714 0.697065 0.120903 O\n0.935281 0.241077 0.560204 O\n0.736563 0.258923 0.939796 O\n0.064719 0.758923 0.439796 O\n0.263437 0.741077 0.060204 O\n0.214993 0.405867 0.520382 O\n0.141242 0.094133 0.979618 O\n0.785007 0.594133 0.479618 O\n0.858758 0.905867 0.020382 O\n0.299184 0.982679 0.613471 O\n0.895334 0.517321 0.886529 O\n0.700816 0.017321 0.386529 O\n0.104666 0.482679 0.113471 O\n",
"nsites": 74,
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"elements": [
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"H",
"C",
"S",
"O"
],
"chemical_system": "C-H-O-S-V",
"density": 2.053529972792222,
"density_atomic": 0.08628889579597952,
"volume": 857.584273357313,
"volume_molar": 6.979044875297374,
"formula_full": "V4 H24 C8 S8 O30",
"formula_reduced": "V2H12C4S4O15",
"formula_anonymous": "A2B4C4D12E15",
"energy": -459.29607867,
"energy_per_atom": -6.20670376581081,
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"updated_at": "2021-11-28T01:36:33.018000Z",
"spacegroup": 15
},
{
"id": "mp-1200820",
"created_at": "2022-09-04T14:48:15.526688Z",
"structure_string": "K6 Na2 Pt1 W6 O36\n1.0\n7.268355 -6.266791 0.000000\n7.268355 6.266791 0.000000\n1.865115 0.000000 9.413979\nK Na Pt W O\n6 2 1 6 36\ndirect\n0.324641 0.877104 0.324641 K\n0.877104 0.324641 0.324641 K\n0.324641 0.324641 0.877104 K\n0.675359 0.122896 0.675359 K\n0.122896 0.675359 0.675359 K\n0.675359 0.675359 0.122896 K\n0.601609 0.601609 0.601609 Na\n0.398391 0.398391 0.398391 Na\n0.000000 0.000000 0.000000 Pt\n0.261019 0.000000 0.738981 W\n0.738981 0.000000 0.261019 W\n0.000000 0.738981 0.261019 W\n0.000000 0.261019 0.738981 W\n0.738981 0.261019 0.000000 W\n0.261019 0.738981 0.000000 W\n0.901705 0.357026 0.901705 O\n0.357026 0.901705 0.901705 O\n0.901705 0.901705 0.357026 O\n0.098295 0.642974 0.098295 O\n0.642974 0.098295 0.098295 O\n0.098295 0.098295 0.642974 O\n0.134789 0.887714 0.134789 O\n0.887714 0.134789 0.134789 O\n0.134789 0.134789 0.887714 O\n0.865211 0.112286 0.865211 O\n0.112286 0.865211 0.865211 O\n0.865211 0.865211 0.112286 O\n0.685281 0.384771 0.130214 O\n0.130214 0.384771 0.685281 O\n0.384771 0.130214 0.685281 O\n0.384771 0.685281 0.130214 O\n0.130214 0.685281 0.384771 O\n0.685281 0.130214 0.384771 O\n0.314719 0.615229 0.869786 O\n0.869786 0.615229 0.314719 O\n0.615229 0.869786 0.314719 O\n0.615229 0.314719 0.869786 O\n0.869786 0.314719 0.615229 O\n0.314719 0.869786 0.615229 O\n0.803753 0.619037 0.803753 O\n0.619037 0.803753 0.803753 O\n0.803753 0.803753 0.619037 O\n0.196247 0.380963 0.196247 O\n0.380963 0.196247 0.196247 O\n0.196247 0.196247 0.380963 O\n0.649502 0.832317 0.649502 O\n0.832317 0.649502 0.649502 O\n0.649502 0.649502 0.832317 O\n0.350498 0.167683 0.350498 O\n0.167683 0.350498 0.350498 O\n0.350498 0.350498 0.167683 O\n",
"nsites": 51,
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"elements": [
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"Pt",
"W",
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],
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"density_atomic": 0.05946831227637478,
"volume": 857.599586196109,
"volume_molar": 10.12663808586416,
"formula_full": "K6 Na2 Pt1 W6 O36",
"formula_reduced": "K6Na2Pt(WO6)6",
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"energy": -328.57565166,
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},
{
"id": "mp-1191511",
"created_at": "2022-09-04T14:40:16.943171Z",
"structure_string": "K8 Fe4 P8 O28\n1.0\n-0.000187 8.643025 5.738944\n8.643731 0.000390 -5.739852\n0.000212 8.643779 -5.740198\nK Fe P O\n8 4 8 28\ndirect\n0.568105 0.356080 0.575361 K\n0.068350 0.356411 0.075461 K\n0.575419 0.143874 0.068084 K\n0.075474 0.143500 0.568526 K\n0.068224 0.643622 0.788067 K\n0.568435 0.643914 0.288039 K\n0.788004 0.856325 0.568313 K\n0.288045 0.856167 0.068423 K\n0.999948 0.499836 0.500032 Fe\n0.499774 0.999891 0.500033 Fe\n0.499957 0.500093 0.000121 Fe\n0.000006 0.999988 0.000038 Fe\n0.690133 0.374256 0.184225 P\n0.190218 0.374356 0.684114 P\n0.683959 0.125519 0.690175 P\n0.184036 0.125743 0.190333 P\n0.441620 0.625620 0.684125 P\n0.941582 0.625745 0.184016 P\n0.184188 0.874321 0.441471 P\n0.684272 0.874434 0.941473 P\n0.264332 0.499986 0.735715 O\n0.764327 0.500057 0.235646 O\n0.735684 0.999983 0.764248 O\n0.235665 0.000028 0.264281 O\n0.822663 0.374577 0.052176 O\n0.322719 0.374899 0.551833 O\n0.551736 0.125016 0.822676 O\n0.051997 0.125354 0.322920 O\n0.573320 0.625022 0.552177 O\n0.073329 0.625469 0.051816 O\n0.052130 0.874671 0.573294 O\n0.552295 0.874941 0.073205 O\n0.840656 0.279533 0.586589 O\n0.340802 0.279632 0.086621 O\n0.586400 0.220407 0.341013 O\n0.086664 0.220402 0.840733 O\n0.133949 0.720418 0.438601 O\n0.633872 0.720457 0.938789 O\n0.438979 0.779597 0.633605 O\n0.938709 0.779640 0.133864 O\n0.438691 0.572684 0.840929 O\n0.938871 0.572680 0.340703 O\n0.340993 0.927417 0.438515 O\n0.841123 0.927512 0.938424 O\n0.586497 0.427331 0.133909 O\n0.086363 0.427388 0.634072 O\n0.633857 0.072468 0.586474 O\n0.133628 0.072738 0.086742 O\n",
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{
"id": "mp-671888",
"created_at": "2022-09-04T14:44:28.097258Z",
"structure_string": "Re2 Se4 Cl24\n1.0\n0.000000 6.486103 10.947173\n6.039431 0.000000 10.947173\n6.039431 6.486103 0.000000\nRe Se Cl\n2 4 24\ndirect\n0.917248 0.923245 0.575196 Re\n0.673906 0.665263 0.326700 Re\n0.728700 0.273968 0.216686 Se\n0.267638 0.735482 0.779227 Se\n0.035252 0.472662 0.512575 Se\n0.473608 0.033079 0.978113 Se\n0.123543 0.230477 0.536095 Cl\n0.929024 0.564350 0.218551 Cl\n0.406603 0.783663 0.442121 Cl\n0.626157 0.717611 0.067310 Cl\n0.301328 0.856439 0.875503 Cl\n0.036333 0.963041 0.314252 Cl\n0.786019 0.401129 0.367332 Cl\n0.661514 0.180341 0.543938 Cl\n0.513458 0.481684 0.790219 Cl\n0.562578 0.933132 0.291653 Cl\n0.277538 0.379124 0.396795 Cl\n0.852370 0.297033 0.975174 Cl\n0.704803 0.147198 0.134866 Cl\n0.967030 0.026997 0.693123 Cl\n0.469373 0.029352 0.735212 Cl\n0.231006 0.124622 0.108257 Cl\n0.800311 0.891450 0.842762 Cl\n0.150461 0.705968 0.016923 Cl\n0.378240 0.274213 0.948146 Cl\n0.883645 0.809954 0.460118 Cl\n0.709740 0.633613 0.594944 Cl\n0.029783 0.460775 0.771736 Cl\n0.474470 0.519100 0.221768 Cl\n0.183704 0.659104 0.613152 Cl\n",
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],
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"volume": 857.6534558612909,
"volume_molar": 17.21636611499047,
"formula_full": "Re2 Se4 Cl24",
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"spacegroup": 1
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{
"id": "mp-652695",
"created_at": "2022-09-04T14:42:23.657652Z",
"structure_string": "Re2 Se4 Cl24\n1.0\n0.000000 6.486103 10.947173\n6.039431 0.000000 10.947173\n6.039431 6.486103 0.000000\nRe Se Cl\n2 4 24\ndirect\n0.920102 0.920102 0.079898 Re\n0.170102 0.170102 0.329898 Re\n0.287530 0.717534 0.266144 Se\n0.717534 0.287530 0.728791 Se\n0.983856 0.521209 0.962470 Se\n0.521209 0.983856 0.532466 Se\n0.958691 0.394960 0.879540 Cl\n0.282119 0.213224 0.064933 Cl\n0.054064 0.137185 0.596661 Cl\n0.432712 0.910175 0.368733 Cl\n0.624825 0.528863 0.701466 Cl\n0.185067 0.810276 0.967881 Cl\n0.137185 0.054064 0.212090 Cl\n0.961621 0.881267 0.339825 Cl\n0.715171 0.279545 0.485792 Cl\n0.213224 0.282119 0.439724 Cl\n0.105153 0.548534 0.721137 Cl\n0.528863 0.624825 0.144847 Cl\n0.370460 0.483191 0.291309 Cl\n0.810276 0.185067 0.036776 Cl\n0.764208 0.730507 0.534829 Cl\n0.394960 0.958691 0.766809 Cl\n0.653339 0.037910 0.195936 Cl\n0.483191 0.370460 0.855040 Cl\n0.548534 0.105153 0.625175 Cl\n0.037910 0.653339 0.112815 Cl\n0.910175 0.432712 0.288379 Cl\n0.730507 0.764208 0.970455 Cl\n0.279545 0.715171 0.519493 Cl\n0.881267 0.961621 0.817288 Cl\n",
"nsites": 30,
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"volume_molar": 17.21636611499047,
"formula_full": "Re2 Se4 Cl24",
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"spacegroup": 43
},
{
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