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{
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"results": [
{
"id": "mp-757139",
"created_at": "2022-09-04T14:41:26.822462Z",
"structure_string": "Li6 Ti1 Mn3 P6 O24\n1.0\n8.620037 0.000000 0.000000\n4.142990 7.600814 0.000000\n4.198922 2.484027 7.283339\nLi Ti Mn P O\n6 1 3 6 24\ndirect\n0.003380 0.980931 0.973981 Li\n0.648662 0.835310 0.257766 Li\n0.507549 0.492671 0.521322 Li\n0.343047 0.152593 0.719434 Li\n0.153359 0.714173 0.346328 Li\n0.725112 0.345817 0.143836 Li\n0.148689 0.151258 0.148695 Ti\n0.854594 0.856507 0.854335 Mn\n0.643201 0.639965 0.646123 Mn\n0.354116 0.346785 0.350285 Mn\n0.559666 0.249019 0.946134 P\n0.248634 0.951306 0.552502 P\n0.955726 0.551627 0.251616 P\n0.041271 0.459135 0.757526 P\n0.749810 0.040829 0.447297 P\n0.459308 0.755706 0.048745 P\n0.491357 0.730463 0.875600 O\n0.879733 0.478932 0.713758 O\n0.742784 0.078109 0.934336 O\n0.709097 0.884902 0.448578 O\n0.558391 0.402882 0.761202 O\n0.388394 0.183733 0.015565 O\n0.090185 0.922454 0.736989 O\n0.417257 0.771213 0.534666 O\n0.761893 0.555455 0.396969 O\n0.997575 0.618053 0.819089 O\n0.077570 0.264396 0.915813 O\n0.789886 0.993827 0.617165 O\n0.183806 0.019731 0.384934 O\n0.934840 0.743077 0.100660 O\n0.023355 0.386901 0.180680 O\n0.231221 0.442422 0.598453 O\n0.587774 0.231991 0.429106 O\n0.913836 0.082623 0.261527 O\n0.618246 0.803369 0.035930 O\n0.438030 0.587747 0.229477 O\n0.305890 0.102508 0.539171 O\n0.263270 0.912773 0.087955 O\n0.104244 0.521430 0.322544 O\n0.544245 0.308375 0.093907 O\n",
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"volume": 477.1992577213809,
"volume_molar": 7.184402751414181,
"formula_full": "Li6 Ti1 Mn3 P6 O24",
"formula_reduced": "Li6TiMn3(PO4)6",
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"updated_at": "2021-11-28T01:35:22.396000Z",
"spacegroup": 1
},
{
"id": "mp-1217942",
"created_at": "2022-09-04T14:41:26.825388Z",
"structure_string": "Ta3 Nb3 Te12\n1.0\n-0.009022 -7.354543 -0.007070\n6.940239 1.840603 -6.844007\n7.060113 -1.827509 2.742312\nTa Nb Te\n3 3 12\ndirect\n0.326146 0.288768 0.986111 Ta\n0.999631 0.999483 0.000150 Ta\n0.500004 0.999676 0.000127 Ta\n0.174038 0.712086 0.013655 Nb\n0.674171 0.712012 0.013640 Nb\n0.825754 0.287412 0.986329 Nb\n0.816038 0.988118 0.721058 Te\n0.316039 0.987662 0.720960 Te\n0.184400 0.013672 0.278810 Te\n0.683919 0.011605 0.279328 Te\n0.648532 0.306834 0.705269 Te\n0.150095 0.306576 0.705351 Te\n0.350572 0.693914 0.295064 Te\n0.850884 0.693780 0.295249 Te\n0.455255 0.616722 0.795425 Te\n0.955253 0.616856 0.795925 Te\n0.544290 0.382380 0.203917 Te\n0.044978 0.382444 0.203633 Te\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Ta",
"Nb",
"Te"
],
"chemical_system": "Nb-Ta-Te",
"density": 7.88323458489436,
"density_atomic": 0.03632032422551838,
"volume": 495.5902895644675,
"volume_molar": 16.58063601692435,
"formula_full": "Ta3 Nb3 Te12",
"formula_reduced": "TaNbTe4",
"formula_anonymous": "ABC4",
"energy": -115.94950555,
"energy_per_atom": -6.441639197222222,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:35:22.252000Z",
"spacegroup": 1
},
{
"id": "mp-1225055",
"created_at": "2022-09-04T14:41:26.827790Z",
"structure_string": "Er2 Co3 Cu1\n1.0\n4.420674 -2.511349 0.000000\n4.420674 2.511349 0.000000\n2.993997 0.000000 4.109163\nEr Co Cu\n2 3 1\ndirect\n0.121689 0.121689 0.121689 Er\n0.878311 0.878311 0.878311 Er\n0.500000 0.000000 0.500000 Co\n0.000000 0.500000 0.500000 Co\n0.500000 0.500000 0.000000 Co\n0.500000 0.500000 0.500000 Cu\n",
"nsites": 6,
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"elements": [
"Er",
"Co",
"Cu"
],
"chemical_system": "Co-Cu-Er",
"density": 10.462487979751241,
"density_atomic": 0.0657615931636829,
"volume": 91.238665478584,
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"formula_full": "Er2 Co3 Cu1",
"formula_reduced": "Er2Co3Cu",
"formula_anonymous": "AB2C3",
"energy": -35.83915189,
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"updated_at": "2021-11-28T01:35:20.234000Z",
"spacegroup": 166
},
{
"id": "mp-676213",
"created_at": "2022-09-04T14:41:26.836706Z",
"structure_string": "P6 Pb5 O11\n1.0\n4.722914 0.000000 0.000000\n-0.993915 7.345387 0.000000\n-2.318499 -2.949105 13.426292\nP Pb O\n6 5 11\ndirect\n0.508493 0.948810 0.111363 P\n0.184677 0.489271 0.193756 P\n0.130124 0.199633 0.452788 P\n0.846668 0.705606 0.536151 P\n0.796746 0.568799 0.771786 P\n0.527060 0.056768 0.871875 P\n0.997750 0.049474 0.014861 Pb\n0.659389 0.331147 0.353063 Pb\n0.328975 0.699586 0.686657 Pb\n0.636353 0.220287 0.630622 Pb\n0.347187 0.563661 0.955263 Pb\n0.534166 0.034461 0.222841 O\n0.905163 0.423897 0.226405 O\n0.187003 0.377038 0.087741 O\n0.121859 0.292196 0.563502 O\n0.788857 0.894310 0.581929 O\n0.937899 0.668165 0.436495 O\n0.653523 0.537596 0.556259 O\n0.821081 0.595215 0.890351 O\n0.388522 0.223184 0.913721 O\n0.543724 0.037853 0.759695 O\n0.354755 0.868992 0.882883 O\n",
"nsites": 22,
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"elements": [
"P",
"Pb",
"O"
],
"chemical_system": "O-P-Pb",
"density": 4.983385706384476,
"density_atomic": 0.04723260221714974,
"volume": 465.77996907424244,
"volume_molar": 12.749966077061524,
"formula_full": "P6 Pb5 O11",
"formula_reduced": "P6Pb5O11",
"formula_anonymous": "A5B6C11",
"energy": -137.69643512,
"energy_per_atom": -6.258928869090909,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:35:23.066000Z",
"spacegroup": 1
},
{
"id": "mp-1650463",
"created_at": "2022-09-04T14:41:26.835356Z",
"structure_string": "Co8 O12 F4\n1.0\n0.001103 0.003689 -6.077550\n4.648392 4.636130 -0.003791\n4.298368 -4.284693 -3.036966\nCo O F\n8 12 4\ndirect\n0.499628 0.035976 0.001165 Co\n0.750233 0.464007 0.498838 Co\n0.999974 0.963652 0.000503 Co\n0.249801 0.536308 0.499551 Co\n0.997985 0.000772 0.500714 Co\n0.747749 0.499424 0.999403 Co\n0.252076 0.499234 0.999314 Co\n0.502250 0.000599 0.500600 Co\n0.149836 0.995318 0.205942 O\n0.644378 0.995561 0.206020 O\n0.100282 0.504560 0.294174 O\n0.605533 0.504575 0.293796 O\n0.500211 0.320288 0.999280 O\n0.749894 0.179759 0.500477 O\n0.001363 0.682051 0.996055 O\n0.248929 0.818037 0.504089 O\n0.351851 0.003032 0.795483 O\n0.853054 0.002413 0.795271 O\n0.396768 0.497659 0.704826 O\n0.898214 0.496908 0.704465 O\n0.996142 0.281740 0.007963 F\n0.253771 0.218183 0.492214 F\n0.501056 0.716285 0.997074 F\n0.749021 0.783661 0.502783 F\n",
"nsites": 24,
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"elements": [
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"O",
"F"
],
"chemical_system": "Co-F-O",
"density": 5.069840411863849,
"density_atomic": 0.09909379505231802,
"volume": 242.19478108925838,
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"formula_full": "Co8 O12 F4",
"formula_reduced": "Co2O3F",
"formula_anonymous": "AB2C3",
"energy": -154.90036909,
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"updated_at": "2021-11-28T01:35:13.896000Z",
"spacegroup": 12
},
{
"id": "mp-1341935",
"created_at": "2022-09-04T14:41:26.839525Z",
"structure_string": "Sb4 F20\n1.0\n10.095787 0.000000 0.000000\n0.000000 5.521642 0.000000\n0.000000 2.829505 7.392237\nSb F\n4 20\ndirect\n0.751966 0.118567 0.596749 Sb\n0.251966 0.881433 0.903251 Sb\n0.248034 0.881433 0.403251 Sb\n0.748034 0.118567 0.096749 Sb\n0.869682 0.396034 0.568499 F\n0.369682 0.603966 0.931501 F\n0.130318 0.603966 0.431501 F\n0.630318 0.396034 0.068499 F\n0.615973 0.356486 0.488383 F\n0.115973 0.643514 0.011617 F\n0.384027 0.643514 0.511617 F\n0.884027 0.356486 0.988383 F\n0.390150 0.117339 0.797406 F\n0.890150 0.882661 0.702594 F\n0.609850 0.882661 0.202594 F\n0.109850 0.117339 0.297406 F\n0.135710 0.161445 0.873416 F\n0.635710 0.838555 0.626584 F\n0.864290 0.838555 0.126584 F\n0.364290 0.161445 0.373416 F\n0.691358 0.116853 0.846352 F\n0.191358 0.883147 0.653648 F\n0.308642 0.883147 0.153648 F\n0.808642 0.116853 0.346352 F\n",
"nsites": 24,
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],
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"density": 3.4937186436390397,
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"volume": 412.0826283337023,
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"formula_full": "Sb4 F20",
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"spacegroup": 14
},
{
"id": "mp-1213344",
"created_at": "2022-09-04T14:41:26.840136Z",
"structure_string": "Na3 U2 H28 S10 N9 O44\n1.0\n9.271329 0.000000 0.000000\n-3.236432 9.614129 0.000000\n-3.077323 -1.955340 12.936455\nNa U H S N O\n3 2 28 10 9 44\ndirect\n0.984715 0.261984 0.209311 Na\n0.015285 0.738016 0.790689 Na\n0.000000 0.500000 0.000000 Na\n0.468307 0.350832 0.272148 U\n0.531693 0.649168 0.727852 U\n0.048660 0.624302 0.433578 H\n0.951340 0.375698 0.566422 H\n0.465165 0.731616 0.107692 H\n0.534835 0.268384 0.892308 H\n0.135059 0.976896 0.184232 H\n0.864941 0.023104 0.815768 H\n0.222391 0.225311 0.743259 H\n0.777609 0.774689 0.256741 H\n0.261599 0.894179 0.233380 H\n0.738401 0.105821 0.766620 H\n0.137271 0.801923 0.462548 H\n0.862729 0.198077 0.537452 H\n0.062820 0.803494 0.203168 H\n0.937180 0.196506 0.796832 H\n0.503244 0.687738 0.005703 H\n0.496756 0.312262 0.994297 H\n0.338472 0.127047 0.724251 H\n0.661528 0.872953 0.275749 H\n0.233411 0.178431 0.624143 H\n0.766589 0.821569 0.375857 H\n0.163630 0.703500 0.555462 H\n0.836370 0.296500 0.444538 H\n0.015870 0.279109 0.491050 H\n0.984130 0.720891 0.508950 H\n0.155820 0.849278 0.110673 H\n0.844180 0.150722 0.889327 H\n0.139079 0.055044 0.688993 H\n0.860921 0.944956 0.311007 H\n0.139932 0.487256 0.765407 S\n0.860068 0.512744 0.234593 S\n0.317051 0.585836 0.274778 S\n0.682949 0.414164 0.725222 S\n0.589838 0.106093 0.243022 S\n0.410162 0.893907 0.756978 S\n0.193193 0.127032 0.407362 S\n0.806807 0.872968 0.592638 S\n0.195760 0.241903 0.057611 S\n0.804240 0.758097 0.942389 S\n0.308094 0.893794 0.998751 N\n0.691906 0.106206 0.001249 N\n0.234684 0.146701 0.696410 N\n0.765316 0.853299 0.303590 N\n0.152876 0.881141 0.184151 N\n0.847124 0.118859 0.815849 N\n0.500000 0.000000 0.500000 N\n0.083604 0.711606 0.490561 N\n0.916396 0.288394 0.509439 N\n0.428502 0.559641 0.597442 O\n0.571498 0.440359 0.402558 O\n0.317182 0.673519 0.365519 O\n0.682818 0.326481 0.634481 O\n0.039537 0.089420 0.328686 O\n0.960463 0.910580 0.671314 O\n0.199340 0.223708 0.496033 O\n0.800660 0.776292 0.503967 O\n0.175340 0.170277 0.150111 O\n0.824660 0.829723 0.849889 O\n0.475468 0.156159 0.167927 O\n0.524532 0.843841 0.832073 O\n0.491482 0.039080 0.743110 O\n0.508518 0.960920 0.256890 O\n0.321810 0.194635 0.356941 O\n0.678190 0.805365 0.643059 O\n0.481032 0.603425 0.265051 O\n0.518968 0.396575 0.734949 O\n0.225736 0.618530 0.180453 O\n0.774264 0.381470 0.819547 O\n0.062453 0.525619 0.668342 O\n0.937547 0.474381 0.331658 O\n0.251992 0.429550 0.283037 O\n0.748008 0.570450 0.716963 O\n0.733203 0.120175 0.210745 O\n0.266797 0.879825 0.789255 O\n0.097667 0.333475 0.761741 O\n0.902333 0.666525 0.238259 O\n0.679544 0.454122 0.223064 O\n0.320456 0.545878 0.776936 O\n0.195885 0.150531 0.969331 O\n0.804115 0.849469 0.030669 O\n0.627058 0.210115 0.340335 O\n0.372942 0.789885 0.659665 O\n0.886597 0.443809 0.144686 O\n0.113403 0.556191 0.855314 O\n0.417625 0.695983 0.034314 O\n0.582375 0.304017 0.965686 O\n0.218378 0.995354 0.438693 O\n0.781622 0.004646 0.561307 O\n0.074187 0.307790 0.030773 O\n0.925813 0.692210 0.969227 O\n0.360354 0.357431 0.098722 O\n0.639646 0.642569 0.901278 O\n",
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"spacegroup": 2
},
{
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"structure_string": "Si5 O10\n1.0\n6.967421 0.000000 0.000000\n0.000000 6.967421 0.000000\n0.000000 0.000000 6.471976\nSi O\n5 10\ndirect\n0.000000 0.269417 0.119113 Si\n0.730583 0.000000 0.880887 Si\n0.269417 0.000000 0.880887 Si\n0.000000 0.730583 0.119113 Si\n0.000000 0.000000 0.500000 Si\n0.000000 0.192270 0.356677 O\n0.807730 0.000000 0.643323 O\n0.192270 0.000000 0.643323 O\n0.000000 0.807730 0.356677 O\n0.191947 0.191947 0.000000 O\n0.808053 0.191947 0.000000 O\n0.191947 0.808053 0.000000 O\n0.808053 0.808053 0.000000 O\n0.000000 0.500000 0.119479 O\n0.500000 0.000000 0.880521 O\n",
"nsites": 15,
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"elements": [
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"formula_full": "Si5 O10",
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{
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}