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{
"id": "mp-1047307",
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"structure_string": "Zn2 Sn4 O8\n1.0\n3.318315 5.676420 0.000000\n-3.318315 5.676420 0.000000\n0.000000 3.635754 5.442302\nZn Sn O\n2 4 8\ndirect\n0.892790 0.892790 0.339021 Zn\n0.107210 0.107210 0.660979 Zn\n0.500000 0.500000 0.500000 Sn\n0.000000 0.500000 0.000000 Sn\n0.500000 0.000000 0.000000 Sn\n0.500000 0.500000 0.000000 Sn\n0.732939 0.214389 0.791782 O\n0.214389 0.732939 0.791782 O\n0.238808 0.238808 0.787090 O\n0.748271 0.748271 0.776151 O\n0.761192 0.761192 0.212910 O\n0.785611 0.267061 0.208218 O\n0.251729 0.251729 0.223849 O\n0.267061 0.785611 0.208218 O\n",
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{
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{
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"structure_string": "Na1 Al1 O2\n1.0\n5.427771 -1.449922 0.000000\n5.427771 1.449922 0.000000\n5.040453 0.000000 2.481291\nNa Al O\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Na\n0.500000 0.500000 0.500000 Al\n0.770492 0.770492 0.770492 O\n0.229508 0.229508 0.229508 O\n",
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},
{
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"structure_string": "K1 Na3 H4\n1.0\n5.118641 0.000000 0.000000\n0.000000 5.118641 0.000000\n0.000000 0.000000 5.118641\nK Na H\n1 3 4\ndirect\n0.500000 0.500000 0.500000 K\n0.000000 0.000000 0.500000 Na\n0.000000 0.500000 0.000000 Na\n0.500000 0.000000 0.000000 Na\n0.000000 0.000000 0.000000 H\n0.500000 0.500000 0.000000 H\n0.500000 0.000000 0.500000 H\n0.000000 0.500000 0.500000 H\n",
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{
"id": "mp-1214786",
"created_at": "2022-09-04T14:48:30.990563Z",
"structure_string": "As4 Ru4 S4\n1.0\n5.950923 0.000000 0.000000\n0.000000 5.964659 0.000000\n0.000000 2.173931 5.600368\nAs Ru S\n4 4 4\ndirect\n0.873658 0.649031 0.628571 As\n0.126342 0.350969 0.371429 As\n0.373658 0.350969 0.871429 As\n0.626342 0.649031 0.128571 As\n0.494574 0.784326 0.703745 Ru\n0.505426 0.215674 0.296255 Ru\n0.994574 0.215674 0.796255 Ru\n0.005426 0.784326 0.203745 Ru\n0.127658 0.842849 0.815824 S\n0.872342 0.157151 0.184176 S\n0.627658 0.157151 0.684176 S\n0.372342 0.842849 0.315824 S\n",
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{
"id": "mp-158",
"created_at": "2022-09-04T14:48:30.749545Z",
"structure_string": "As4\n1.0\n1.853260 -5.720603 0.000000\n1.853260 5.720603 0.000000\n0.000000 0.000000 4.686427\nAs\n4\ndirect\n0.105928 0.894072 0.068630 As\n0.894072 0.105928 0.931370 As\n0.394072 0.605928 0.568630 As\n0.605928 0.394072 0.431370 As\n",
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{
"id": "mp-755160",
"created_at": "2022-09-04T14:48:29.468937Z",
"structure_string": "Na2 Mn2 O4\n1.0\n-3.150845 3.159657 0.242856\n0.347010 3.163652 4.362790\n3.162796 3.171910 -0.246961\nNa Mn O\n2 2 4\ndirect\n0.374953 0.750731 0.621287 Na\n0.627636 0.246267 0.375750 Na\n0.124751 0.249256 0.872303 Mn\n0.876225 0.748719 0.122727 Mn\n0.907451 0.685828 0.658877 O\n0.661052 0.185926 0.906239 O\n0.346435 0.812080 0.090989 O\n0.095018 0.312197 0.346222 O\n",
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"formula_full": "Na2 Mn2 O4",
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"spacegroup": 141
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{
"id": "mp-26957",
"created_at": "2022-09-04T14:48:30.397262Z",
"structure_string": "Li8 V8 P12 O48\n1.0\n8.708823 0.000000 0.000000\n0.000000 8.601003 0.000000\n0.000000 0.002771 12.073118\nLi V P O\n8 8 12 48\ndirect\n0.222798 0.787309 0.184141 Li\n0.277928 0.779666 0.816048 Li\n0.777928 0.720334 0.683952 Li\n0.722798 0.712691 0.315859 Li\n0.277202 0.287309 0.684141 Li\n0.222072 0.279666 0.316048 Li\n0.722072 0.220334 0.183952 Li\n0.777202 0.212691 0.815859 Li\n0.464968 0.753805 0.612901 V\n0.036037 0.753784 0.387093 V\n0.964968 0.746195 0.887099 V\n0.536037 0.746216 0.112907 V\n0.463963 0.253784 0.887093 V\n0.035032 0.253805 0.112901 V\n0.963963 0.246216 0.612907 V\n0.535032 0.246195 0.387099 V\n0.750190 0.962693 0.499206 P\n0.605161 0.894673 0.854446 P\n0.894801 0.894614 0.145779 P\n0.394801 0.605386 0.354221 P\n0.105161 0.605327 0.645554 P\n0.250190 0.537307 0.000794 P\n0.749810 0.462693 0.999206 P\n0.894839 0.394673 0.354446 P\n0.605199 0.394614 0.645779 P\n0.105199 0.105386 0.854221 P\n0.394839 0.105327 0.145554 P\n0.249810 0.037307 0.500794 P\n0.358923 0.937802 0.571350 O\n0.136026 0.937892 0.434108 O\n0.106528 0.925519 0.848288 O\n0.400802 0.926114 0.157397 O\n0.662612 0.860441 0.583558 O\n0.558531 0.844415 0.971749 O\n0.770162 0.840753 0.825978 O\n0.834205 0.850866 0.419355 O\n0.013719 0.830570 0.230636 O\n0.945937 0.838162 0.030714 O\n0.732399 0.834378 0.175122 O\n0.488292 0.820597 0.772292 O\n0.988292 0.679403 0.727708 O\n0.232399 0.665622 0.324878 O\n0.445937 0.661838 0.469286 O\n0.513719 0.669430 0.269364 O\n0.334205 0.649134 0.080645 O\n0.270162 0.659247 0.674022 O\n0.058531 0.655585 0.528251 O\n0.162612 0.639559 0.916442 O\n0.900802 0.573886 0.342603 O\n0.606528 0.574481 0.651712 O\n0.636026 0.562108 0.065892 O\n0.858923 0.562198 0.928650 O\n0.141077 0.437802 0.071350 O\n0.363974 0.437892 0.934108 O\n0.393472 0.425519 0.348288 O\n0.099198 0.426114 0.657397 O\n0.837388 0.360441 0.083558 O\n0.941469 0.344415 0.471749 O\n0.729838 0.340753 0.325978 O\n0.665795 0.350866 0.919355 O\n0.486281 0.330570 0.730636 O\n0.554063 0.338162 0.530714 O\n0.767601 0.334378 0.675122 O\n0.011708 0.320597 0.272292 O\n0.511708 0.179403 0.227708 O\n0.267601 0.165622 0.824878 O\n0.054063 0.161838 0.969286 O\n0.986281 0.169430 0.769364 O\n0.165795 0.149134 0.580645 O\n0.229838 0.159247 0.174022 O\n0.441469 0.155585 0.028251 O\n0.337388 0.139559 0.416442 O\n0.599198 0.073886 0.842603 O\n0.893472 0.074481 0.151712 O\n0.863974 0.062108 0.565892 O\n0.641077 0.062198 0.428650 O\n",
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{
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"structure_string": "B2 Pt3\n1.0\n-1.584742 -2.740170 -0.007057\n-1.584742 2.740170 0.007057\n0.000000 -0.013810 -7.367953\nB Pt\n2 3\ndirect\n0.000381 0.999619 0.332751 B\n0.000354 0.999646 0.720334 B\n0.332615 0.667385 0.861312 Pt\n0.666818 0.333182 0.174333 Pt\n0.668832 0.331168 0.536269 Pt\n",
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{
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"structure_string": "Eu1 Mn2 P2\n1.0\n1.882719 -3.260965 0.000000\n1.882719 3.260965 0.000000\n0.000000 0.000000 6.798409\nEu Mn P\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Eu\n0.666667 0.333333 0.618233 Mn\n0.333333 0.666667 0.381767 Mn\n0.666667 0.333333 0.292949 P\n0.333333 0.666667 0.707051 P\n",
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{
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"structure_string": "Ti8 O12\n1.0\n2.583901 -4.475448 0.000000\n2.583901 4.475448 0.000000\n0.000000 0.000000 9.607603\nTi O\n8 12\ndirect\n0.333333 0.666667 0.976548 Ti\n0.333333 0.666667 0.250000 Ti\n0.000000 0.000000 0.000000 Ti\n0.000000 0.000000 0.500000 Ti\n0.333333 0.666667 0.523452 Ti\n0.666667 0.333333 0.750000 Ti\n0.666667 0.333333 0.023452 Ti\n0.666667 0.333333 0.476548 Ti\n0.025857 0.675555 0.116417 O\n0.974143 0.649699 0.616417 O\n0.025857 0.350301 0.383583 O\n0.974143 0.324445 0.883583 O\n0.324445 0.350301 0.116417 O\n0.350301 0.324445 0.616417 O\n0.324445 0.974143 0.383583 O\n0.350301 0.025857 0.883583 O\n0.649699 0.675555 0.383583 O\n0.675555 0.649699 0.883583 O\n0.649699 0.974143 0.116417 O\n0.675555 0.025857 0.616417 O\n",
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{
"id": "mp-1244929",
"created_at": "2022-09-04T14:48:31.665825Z",
"structure_string": "W25 O75\n1.0\n12.515734 0.757597 0.986807\n0.710088 12.026133 0.382182\n0.893940 0.357650 11.473901\nW O\n25 75\ndirect\n0.019974 0.875935 0.743904 W\n0.273343 0.050773 0.491833 W\n0.188392 0.941325 0.218132 W\n0.101103 0.495767 0.082277 W\n0.651346 0.692148 0.468235 W\n0.043208 0.636524 0.550854 W\n0.554573 0.919831 0.999191 W\n0.139795 0.187652 0.036876 W\n0.407562 0.775721 0.841093 W\n0.496881 0.554479 0.302699 W\n0.567769 0.168676 0.768547 W\n0.823615 0.284974 0.725755 W\n0.227837 0.527806 0.773019 W\n0.462950 0.216839 0.093345 W\n0.905845 0.859400 0.379043 W\n0.786551 0.821726 0.952443 W\n0.341752 0.735800 0.549656 W\n0.895654 0.651383 0.115259 W\n0.399216 0.522990 0.009184 W\n0.709283 0.311884 0.205689 W\n0.180356 0.354719 0.448840 W\n0.081617 0.117243 0.735081 W\n0.459250 0.318787 0.535310 W\n0.960558 0.297294 0.314703 W\n0.692458 0.100689 0.448096 W\n0.019538 0.937892 0.334789 O\n0.044640 0.646381 0.134511 O\n0.043708 0.428788 0.222316 O\n0.583677 0.249163 0.446502 O\n0.481762 0.221791 0.901831 O\n0.687078 0.571345 0.549508 O\n0.515477 0.746698 0.539988 O\n0.856337 0.397513 0.794522 O\n0.319271 0.950283 0.140869 O\n0.708059 0.939708 0.035599 O\n0.989369 0.719985 0.415418 O\n0.995737 0.780485 0.625063 O\n0.591451 0.028702 0.825849 O\n0.397849 0.104391 0.462295 O\n0.230453 0.068620 0.659596 O\n0.351943 0.499398 0.868485 O\n0.537321 0.527046 0.961851 O\n0.622099 0.452460 0.226539 O\n0.234382 0.386878 0.748665 O\n0.242941 0.369532 0.305897 O\n0.460544 0.206337 0.665057 O\n0.822519 0.363894 0.285695 O\n0.607550 0.645012 0.328270 O\n0.331995 0.605511 0.657267 O\n0.499982 0.420717 0.612336 O\n0.524802 0.826400 0.117275 O\n0.940346 0.518392 0.042072 O\n0.867729 0.841607 0.242930 O\n0.121750 0.162851 0.881655 O\n0.038121 0.221763 0.184701 O\n0.178511 0.798387 0.216696 O\n0.513327 0.062159 0.060230 O\n0.821730 0.320754 0.575934 O\n0.768902 0.677831 0.023772 O\n0.192162 0.191286 0.458809 O\n0.454732 0.431475 0.389101 O\n0.332925 0.804591 0.715171 O\n0.136133 0.553035 0.914283 O\n0.866414 0.861140 0.808029 O\n0.334747 0.891889 0.509274 O\n0.529477 0.704474 0.784678 O\n0.758691 0.784505 0.461620 O\n0.601741 0.012853 0.421709 O\n0.427875 0.576399 0.175353 O\n0.307347 0.340337 0.529562 O\n0.665744 0.123257 0.611332 O\n0.828078 0.618889 0.256067 O\n0.912071 0.801153 0.025751 O\n0.120064 0.783291 0.797949 O\n0.351065 0.687874 0.968688 O\n0.437570 0.903970 0.908228 O\n0.385246 0.189614 0.227521 O\n0.026354 0.991219 0.848276 O\n0.118322 0.037434 0.100115 O\n0.084128 0.250536 0.659051 O\n0.651428 0.816874 0.894064 O\n0.920210 0.156345 0.750883 O\n0.138369 0.512231 0.474794 O\n0.680020 0.250371 0.794334 O\n0.813792 0.991286 0.447883 O\n0.930264 0.568274 0.597728 O\n0.029526 0.347324 0.432729 O\n0.589640 0.249867 0.142315 O\n0.120882 0.347329 0.013816 O\n0.735763 0.171195 0.289957 O\n0.216936 0.998357 0.362336 O\n0.239617 0.513318 0.100438 O\n0.206488 0.730056 0.522726 O\n0.412132 0.369442 0.066502 O\n0.117288 0.587836 0.685642 O\n0.280102 0.178455 0.041886 O\n0.790886 0.308999 0.070502 O\n0.919844 0.177744 0.394906 O\n0.401362 0.653642 0.407999 O\n0.061993 0.992653 0.628402 O\n",
"nsites": 100,
"nelements": 2,
"elements": [
"W",
"O"
],
"chemical_system": "O-W",
"density": 5.631531559007257,
"density_atomic": 0.0585130073550327,
"volume": 1709.0217119287922,
"volume_molar": 10.291969311131357,
"formula_full": "W25 O75",
"formula_reduced": "WO3",
"formula_anonymous": "AB3",
"energy": -890.9603090899999,
"energy_per_atom": -8.9096030909,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -728.48530909,
"band_gap": 1.7682,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:55.082000Z",
"spacegroup": 1
}
]
}