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{
"id": "mp-1022111",
"created_at": "2022-09-04T14:44:15.301895Z",
"structure_string": "Mg12 Ti2 Cu2\n1.0\n4.854496 0.000000 0.000000\n0.000000 6.145224 0.000000\n0.000000 0.000000 10.812392\nMg Ti Cu\n12 2 2\ndirect\n0.000000 0.742302 0.086524 Mg\n0.000000 0.257698 0.086524 Mg\n0.000000 0.000000 0.331796 Mg\n0.500000 0.259507 0.417642 Mg\n0.500000 0.740493 0.417642 Mg\n0.500000 0.000000 0.166057 Mg\n0.000000 0.242302 0.586524 Mg\n0.000000 0.757698 0.586524 Mg\n0.000000 0.500000 0.831796 Mg\n0.500000 0.759507 0.917642 Mg\n0.500000 0.240493 0.917642 Mg\n0.500000 0.500000 0.666057 Mg\n0.500000 0.500000 0.177649 Ti\n0.500000 0.000000 0.677649 Ti\n0.000000 0.500000 0.316166 Cu\n0.000000 0.000000 0.816166 Cu\n",
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"formula_full": "Mg12 Ti2 Cu2",
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{
"id": "mp-1213732",
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"structure_string": "Cr2 Sn8 Au2\n1.0\n6.882947 0.000000 0.000000\n0.000000 6.882947 0.000000\n0.000000 0.000000 5.601683\nCr Sn Au\n2 8 2\ndirect\n0.500000 0.500000 0.250000 Cr\n0.500000 0.500000 0.750000 Cr\n0.369877 0.177857 0.000000 Sn\n0.630123 0.822143 0.000000 Sn\n0.177857 0.630123 0.000000 Sn\n0.369877 0.822143 0.500000 Sn\n0.822143 0.369877 0.000000 Sn\n0.630123 0.177857 0.500000 Sn\n0.177857 0.369877 0.500000 Sn\n0.822143 0.630123 0.500000 Sn\n0.000000 0.000000 0.000000 Au\n0.000000 0.000000 0.500000 Au\n",
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"elements": [
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"formula_full": "Cr2 Sn8 Au2",
"formula_reduced": "CrSn4Au",
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},
{
"id": "mp-1216629",
"created_at": "2022-09-04T14:44:15.316316Z",
"structure_string": "Tm2 Ga2 Ag2\n1.0\n2.272233 5.236666 0.000000\n-2.272233 5.236666 0.000000\n0.000000 4.725173 5.245870\nTm Ga Ag\n2 2 2\ndirect\n0.464390 0.464390 0.290559 Tm\n0.535610 0.535610 0.709441 Tm\n0.159481 0.159481 0.882195 Ga\n0.840519 0.840519 0.117805 Ga\n0.825858 0.825858 0.721507 Ag\n0.174142 0.174142 0.278493 Ag\n",
"nsites": 6,
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"volume": 124.84043047643083,
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"formula_full": "Tm2 Ga2 Ag2",
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"formula_anonymous": "ABC",
"energy": -23.48897751,
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"updated_at": "2021-11-28T01:36:28.308000Z",
"spacegroup": 12
},
{
"id": "mp-695559",
"created_at": "2022-09-04T14:44:15.320047Z",
"structure_string": "Na13 Ca7 S12 Cl2 O48 F1\n1.0\n9.688395 0.000000 0.000000\n-4.802367 -8.428129 0.000000\n-0.059988 0.018500 -13.902874\nNa Ca S Cl O F\n13 7 12 2 48 1\ndirect\n0.232246 0.228363 0.388887 Na\n0.010993 0.741362 0.871052 Na\n0.001094 0.769254 0.383629 Na\n0.322572 0.669245 0.747342 Na\n0.331663 0.671405 0.984277 Na\n0.317649 0.659216 0.505029 Na\n0.280242 0.005138 0.625875 Na\n0.731418 0.993621 0.870741 Na\n0.674841 0.327983 0.746178 Na\n0.660746 0.333215 0.260810 Na\n0.674605 0.337371 0.993866 Na\n0.664156 0.329469 0.504780 Na\n0.994188 0.273242 0.630088 Na\n0.255153 0.260665 0.870111 Ca\n0.327449 0.662435 0.255891 Ca\n0.275091 0.010396 0.124463 Ca\n0.767323 0.002714 0.380372 Ca\n0.989758 0.264083 0.122913 Ca\n0.733899 0.722703 0.628729 Ca\n0.737908 0.722750 0.122796 Ca\n0.027058 0.644569 0.623561 S\n0.039809 0.644545 0.127792 S\n0.365175 0.391078 0.624510 S\n0.357945 0.395507 0.126015 S\n0.398477 0.033545 0.878763 S\n0.405858 0.024526 0.372632 S\n0.614742 0.967785 0.622586 S\n0.606080 0.962453 0.128533 S\n0.626193 0.600731 0.877542 S\n0.622899 0.600448 0.373812 S\n0.970900 0.366952 0.878843 S\n0.969636 0.373492 0.372367 S\n0.999688 0.999592 0.166792 Cl\n0.995572 0.996121 0.817142 Cl\n0.269886 0.347539 0.714931 O\n0.252992 0.331925 0.542623 O\n0.258955 0.365936 0.213512 O\n0.247273 0.330891 0.041859 O\n0.149444 0.460591 0.876139 O\n0.145548 0.481314 0.369511 O\n0.102757 0.542933 0.619796 O\n0.115406 0.541251 0.118013 O\n0.080800 0.743862 0.711607 O\n0.106521 0.737903 0.218092 O\n0.075677 0.752153 0.539013 O\n0.089348 0.757351 0.046048 O\n0.459764 0.570363 0.620685 O\n0.458289 0.572995 0.116367 O\n0.322797 0.858099 0.875992 O\n0.339175 0.848448 0.369997 O\n0.521857 0.672162 0.875801 O\n0.516243 0.672259 0.370464 O\n0.427799 0.884032 0.119067 O\n0.438574 0.885201 0.617622 O\n0.332800 0.083599 0.962891 O\n0.363394 0.098206 0.791010 O\n0.361857 0.077989 0.281771 O\n0.345059 0.071396 0.455512 O\n0.677995 0.918258 0.537638 O\n0.665421 0.910474 0.708224 O\n0.669724 0.910617 0.048206 O\n0.636543 0.899926 0.220293 O\n0.573179 0.108534 0.891913 O\n0.583970 0.105874 0.376593 O\n0.459846 0.321064 0.131231 O\n0.475703 0.326183 0.624268 O\n0.683070 0.142216 0.623527 O\n0.678931 0.137881 0.130451 O\n0.529394 0.423640 0.888696 O\n0.529522 0.425290 0.375659 O\n0.922421 0.255305 0.963716 O\n0.906751 0.272757 0.790293 O\n0.924444 0.265744 0.456584 O\n0.917867 0.266929 0.284194 O\n0.902624 0.472891 0.892273 O\n0.885239 0.465345 0.372835 O\n0.848090 0.541701 0.624037 O\n0.863627 0.544419 0.130793 O\n0.738826 0.661865 0.961302 O\n0.719120 0.634247 0.787719 O\n0.727860 0.662662 0.459676 O\n0.726512 0.652788 0.286051 O\n0.988069 0.999016 0.400787 F\n",
"nsites": 83,
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"elements": [
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"F"
],
"chemical_system": "Ca-Cl-F-Na-O-S",
"density": 2.665178028722948,
"density_atomic": 0.07311230809451698,
"volume": 1135.2397723882627,
"volume_molar": 8.236835789966843,
"formula_full": "Na13 Ca7 S12 Cl2 O48 F1",
"formula_reduced": "Na13Ca7S12Cl2O48F",
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"energy": -526.2223105400001,
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"updated_at": "2021-11-28T01:36:34.664000Z",
"spacegroup": 1
},
{
"id": "mp-554755",
"created_at": "2022-09-04T14:44:15.326318Z",
"structure_string": "Si32 O64\n1.0\n12.773847 0.000000 0.000000\n0.000000 12.773847 0.000000\n0.000000 0.000000 13.354450\nSi O\n32 64\ndirect\n0.622259 0.124616 0.114608 Si\n0.875384 0.377741 0.385392 Si\n0.124616 0.377741 0.614608 Si\n0.194153 0.805847 0.750000 Si\n0.377741 0.875384 0.114608 Si\n0.875384 0.622259 0.385392 Si\n0.873483 0.000000 0.618139 Si\n0.873483 0.000000 0.381861 Si\n0.194153 0.805847 0.250000 Si\n0.124616 0.622259 0.614608 Si\n0.377741 0.124616 0.114608 Si\n0.622259 0.875384 0.114608 Si\n0.805847 0.194153 0.750000 Si\n0.875384 0.377741 0.614608 Si\n0.000000 0.126517 0.118139 Si\n0.805847 0.805847 0.750000 Si\n0.000000 0.873483 0.118139 Si\n0.000000 0.126517 0.881861 Si\n0.124616 0.377741 0.385392 Si\n0.805847 0.194153 0.250000 Si\n0.000000 0.873483 0.881861 Si\n0.805847 0.805847 0.250000 Si\n0.126517 0.000000 0.618139 Si\n0.875384 0.622259 0.614608 Si\n0.194153 0.194153 0.250000 Si\n0.194153 0.194153 0.750000 Si\n0.622259 0.875384 0.885392 Si\n0.126517 0.000000 0.381861 Si\n0.377741 0.124616 0.885392 Si\n0.622259 0.124616 0.885392 Si\n0.377741 0.875384 0.885392 Si\n0.124616 0.622259 0.385392 Si\n0.160348 0.349804 0.500000 O\n0.353784 0.000000 0.872965 O\n0.103091 0.180456 0.833744 O\n0.188548 0.307139 0.694532 O\n0.188548 0.692861 0.694532 O\n0.500000 0.850904 0.138816 O\n0.819544 0.896909 0.333744 O\n0.896909 0.180456 0.166256 O\n0.811452 0.692861 0.694532 O\n0.180456 0.103091 0.333744 O\n0.500000 0.149096 0.861184 O\n0.180456 0.896909 0.666256 O\n0.103091 0.819544 0.166256 O\n0.819544 0.896909 0.666256 O\n0.811452 0.307139 0.305468 O\n0.819544 0.103091 0.666256 O\n0.180456 0.103091 0.666256 O\n0.839652 0.650196 0.500000 O\n0.819544 0.103091 0.333744 O\n0.692861 0.188548 0.805468 O\n0.646216 0.000000 0.872965 O\n0.152105 0.000000 0.500000 O\n0.000000 0.353784 0.627035 O\n0.180456 0.896909 0.333744 O\n0.307139 0.811452 0.805468 O\n0.188548 0.692861 0.305468 O\n0.307139 0.188548 0.805468 O\n0.353784 0.000000 0.127035 O\n0.000000 0.353784 0.372965 O\n0.000000 0.847895 0.000000 O\n0.692861 0.188548 0.194532 O\n0.839652 0.349804 0.500000 O\n0.896909 0.819544 0.833744 O\n0.850904 0.500000 0.361184 O\n0.000000 0.646216 0.627035 O\n0.500000 0.850904 0.861184 O\n0.307139 0.811452 0.194532 O\n0.000000 0.152105 0.000000 O\n0.896909 0.180456 0.833744 O\n0.000000 0.000000 0.363622 O\n0.896909 0.819544 0.166256 O\n0.188548 0.307139 0.305468 O\n0.149096 0.500000 0.361184 O\n0.000000 0.000000 0.863622 O\n0.847895 0.000000 0.500000 O\n0.103091 0.180456 0.166256 O\n0.646216 0.000000 0.127035 O\n0.811452 0.692861 0.305468 O\n0.000000 0.000000 0.636378 O\n0.349804 0.160348 0.000000 O\n0.000000 0.646216 0.372965 O\n0.149096 0.500000 0.638816 O\n0.500000 0.149096 0.138816 O\n0.307139 0.188548 0.194532 O\n0.811452 0.307139 0.694532 O\n0.692861 0.811452 0.194532 O\n0.000000 0.000000 0.136378 O\n0.160348 0.650196 0.500000 O\n0.692861 0.811452 0.805468 O\n0.850904 0.500000 0.638816 O\n0.650196 0.839652 0.000000 O\n0.103091 0.819544 0.833744 O\n0.349804 0.839652 0.000000 O\n0.650196 0.160348 0.000000 O\n",
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{
"id": "mp-1174277",
"created_at": "2022-09-04T14:44:15.331396Z",
"structure_string": "Li6 Mn2 Co2 O10\n1.0\n1.444873 12.068603 0.000000\n-1.444873 12.068603 0.000000\n0.000000 0.283134 5.155662\nLi Mn Co O\n6 2 2 10\ndirect\n0.494395 0.494395 0.496920 Li\n0.097308 0.097308 0.307168 Li\n0.703615 0.703615 0.102005 Li\n0.305904 0.305904 0.887093 Li\n0.896335 0.896335 0.701123 Li\n0.400911 0.400911 0.205098 Li\n0.997558 0.997558 0.018573 Mn\n0.200129 0.200129 0.592155 Mn\n0.599387 0.599387 0.805268 Co\n0.808729 0.808729 0.367063 Co\n0.457500 0.457500 0.865807 O\n0.052822 0.052822 0.690160 O\n0.654345 0.654345 0.455992 O\n0.247353 0.247353 0.288029 O\n0.845616 0.845616 0.059051 O\n0.546480 0.546480 0.144607 O\n0.148175 0.148175 0.913040 O\n0.741643 0.741643 0.735399 O\n0.346720 0.346720 0.544990 O\n0.955074 0.955074 0.320458 O\n",
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"formula_full": "Li6 Mn2 Co2 O10",
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{
"id": "mp-1305204",
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"structure_string": "Mn4 P2 O10\n1.0\n-0.180130 5.597264 -0.135213\n3.032616 -3.032104 6.276173\n5.598169 -0.178579 0.132571\nMn P O\n4 2 10\ndirect\n0.500243 0.999612 0.500408 Mn\n0.999946 0.999943 0.499745 Mn\n0.500343 0.500011 0.999853 Mn\n0.499460 0.499716 0.500005 Mn\n0.118646 0.750399 0.118437 P\n0.881209 0.249662 0.881661 P\n0.350348 0.250186 0.350029 O\n0.650118 0.749798 0.649667 O\n0.816408 0.100447 0.192228 O\n0.285996 0.624114 0.180362 O\n0.808110 0.600734 0.183182 O\n0.180126 0.877352 0.285046 O\n0.819993 0.122847 0.714952 O\n0.713765 0.375923 0.819605 O\n0.191712 0.399555 0.816918 O\n0.183578 0.899700 0.807903 O\n",
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{
"id": "mp-1174940",
"created_at": "2022-09-04T14:44:15.335650Z",
"structure_string": "Li7 Mn2 Co3 O12\n1.0\n5.885305 0.000000 0.000000\n-2.922117 5.120578 0.000000\n-1.424797 -2.433842 7.140981\nLi Mn Co O\n7 2 3 12\ndirect\n0.165121 0.493319 0.664358 Li\n0.333439 0.501397 0.331283 Li\n0.655438 0.486632 0.658120 Li\n0.832418 0.498441 0.334486 Li\n0.012693 0.515721 0.010801 Li\n0.503911 0.504711 0.001989 Li\n0.330363 0.000919 0.333063 Li\n0.006915 0.007089 0.002129 Mn\n0.165862 0.995398 0.663146 Mn\n0.500326 0.999783 0.013519 Co\n0.655982 0.996999 0.657843 Co\n0.838729 0.000637 0.334349 Co\n0.774047 0.764498 0.506103 O\n0.915814 0.778407 0.159986 O\n0.249316 0.764262 0.517729 O\n0.431351 0.769995 0.159418 O\n0.617636 0.786682 0.838622 O\n0.086471 0.777986 0.840257 O\n0.550339 0.217496 0.823236 O\n0.752549 0.222906 0.501643 O\n0.077432 0.220129 0.828723 O\n0.233823 0.225720 0.510669 O\n0.390940 0.233527 0.152179 O\n0.919086 0.237348 0.156349 O\n",
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