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{
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{
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"structure_string": "Ti6 V2 O16\n1.0\n2.975254 -5.153292 0.000000\n2.975254 5.153292 0.000000\n0.000000 0.000000 9.009152\nTi V O\n6 2 16\ndirect\n0.166806 0.833194 0.209305 Ti\n0.166806 0.333611 0.209305 Ti\n0.666389 0.833194 0.209305 Ti\n0.333611 0.166806 0.709305 Ti\n0.833194 0.666389 0.709305 Ti\n0.833194 0.166806 0.709305 Ti\n0.333333 0.666667 0.485407 V\n0.666667 0.333333 0.985407 V\n0.169731 0.830269 0.604525 O\n0.049564 0.524782 0.339414 O\n0.333333 0.666667 0.098054 O\n0.000000 0.000000 0.312368 O\n0.000000 0.000000 0.812368 O\n0.169731 0.339463 0.604525 O\n0.475218 0.950436 0.339414 O\n0.475218 0.524782 0.339414 O\n0.339463 0.169731 0.104525 O\n0.660537 0.830269 0.604525 O\n0.524782 0.475218 0.839414 O\n0.524782 0.049564 0.839414 O\n0.666667 0.333333 0.598054 O\n0.830269 0.660537 0.104525 O\n0.950436 0.475218 0.839414 O\n0.830269 0.169731 0.104525 O\n",
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"updated_at": "2021-11-28T01:35:09.645000Z",
"spacegroup": 186
},
{
"id": "mp-1028468",
"created_at": "2022-09-04T14:40:52.738598Z",
"structure_string": "Te2 W4 Se2 S4\n1.0\n1.653184 -2.863399 0.000000\n1.653184 2.863399 0.000000\n0.000000 0.000000 37.710000\nTe W Se S\n2 4 2 4\ndirect\n0.333333 0.666667 0.708595 Te\n0.333333 0.666667 0.606589 Te\n0.333333 0.666667 0.093928 W\n0.333333 0.666667 0.469586 W\n0.666667 0.333333 0.281800 W\n0.666667 0.333333 0.657600 W\n0.666667 0.333333 0.424825 Se\n0.666667 0.333333 0.514383 Se\n0.333333 0.666667 0.322477 S\n0.666667 0.333333 0.053240 S\n0.666667 0.333333 0.134605 S\n0.333333 0.666667 0.241120 S\n",
"nsites": 12,
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"elements": [
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"volume": 357.0175706044147,
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"formula_full": "Te2 W4 Se2 S4",
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"formula_anonymous": "ABC2D2",
"energy": -90.76190941,
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"spacegroup": 156
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{
"id": "mp-1246696",
"created_at": "2022-09-04T14:40:43.534000Z",
"structure_string": "Zr8 Cr8 Ag8 S32\n1.0\n11.989212 -0.036607 -0.091421\n-0.021613 7.100423 0.015082\n-0.093885 0.025440 13.090698\nZr Cr Ag S\n8 8 8 32\ndirect\n0.118665 0.901828 0.682491 Zr\n0.889269 0.109179 0.186683 Zr\n0.381943 0.890355 0.186642 Zr\n0.607471 0.087141 0.691753 Zr\n0.887566 0.609674 0.835968 Zr\n0.396267 0.382395 0.835955 Zr\n0.624771 0.600071 0.342198 Zr\n0.881203 0.390542 0.493854 Zr\n0.125776 0.364815 0.335159 Cr\n0.157896 0.630520 0.938833 Cr\n0.336976 0.625029 0.439860 Cr\n0.661541 0.368799 0.941575 Cr\n0.126880 0.148505 0.039191 Cr\n0.851950 0.923714 0.470475 Cr\n0.352376 0.116177 0.458041 Cr\n0.622419 0.862607 0.025524 Cr\n0.111989 0.360405 0.658051 Ag\n0.882410 0.615756 0.171076 Ag\n0.390657 0.392933 0.162303 Ag\n0.602618 0.639626 0.672731 Ag\n0.118335 0.877767 0.312470 Ag\n0.886300 0.130022 0.822334 Ag\n0.382302 0.883328 0.809840 Ag\n0.610653 0.122992 0.303987 Ag\n0.031448 0.864068 0.868076 S\n0.974752 0.133629 0.376579 S\n0.462575 0.866457 0.378896 S\n0.534349 0.119127 0.883742 S\n0.042681 0.353630 0.163355 S\n0.964409 0.602627 0.647696 S\n0.469881 0.366654 0.660316 S\n0.543282 0.659619 0.159204 S\n0.024904 0.381233 0.915791 S\n0.989857 0.597264 0.376083 S\n0.472965 0.391888 0.409764 S\n0.531040 0.614001 0.912795 S\n0.025822 0.890125 0.122534 S\n0.954658 0.084883 0.611807 S\n0.460233 0.895770 0.620068 S\n0.521751 0.110515 0.123992 S\n0.221591 0.868790 0.511557 S\n0.765401 0.118530 0.025627 S\n0.264841 0.884879 0.021130 S\n0.715379 0.144189 0.517374 S\n0.226470 0.368009 0.494134 S\n0.770040 0.626741 0.003931 S\n0.269749 0.377819 0.000944 S\n0.733447 0.655360 0.510767 S\n0.233676 0.143992 0.761102 S\n0.774206 0.874961 0.301116 S\n0.269916 0.138798 0.291577 S\n0.743444 0.861029 0.766779 S\n0.239255 0.622607 0.780151 S\n0.765856 0.375081 0.293111 S\n0.257959 0.601003 0.280185 S\n0.735931 0.372538 0.780829 S\n",
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"elements": [
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"Cr",
"Ag",
"S"
],
"chemical_system": "Ag-Cr-S-Zr",
"density": 4.522401346199431,
"density_atomic": 0.05025507229795599,
"volume": 1114.315380305953,
"volume_molar": 11.98315012720604,
"formula_full": "Zr8 Cr8 Ag8 S32",
"formula_reduced": "ZrCrAgS4",
"formula_anonymous": "ABCD4",
"energy": -357.33478145,
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"updated_at": "2021-11-28T01:35:10.325000Z",
"spacegroup": 1
},
{
"id": "mp-610738",
"created_at": "2022-09-04T14:40:43.535928Z",
"structure_string": "Zr2 In4 Br12\n1.0\n7.544078 0.000000 0.000000\n0.000000 7.544078 0.000000\n0.000000 0.000000 10.918416\nZr In Br\n2 4 12\ndirect\n0.000000 0.000000 0.500000 Zr\n0.500000 0.500000 0.000000 Zr\n0.000000 0.500000 0.250000 In\n0.000000 0.500000 0.750000 In\n0.500000 0.000000 0.750000 In\n0.500000 0.000000 0.250000 In\n0.796497 0.713048 0.500000 Br\n0.213048 0.296497 0.000000 Br\n0.500000 0.500000 0.757271 Br\n0.286952 0.796497 0.500000 Br\n0.000000 0.000000 0.257271 Br\n0.786952 0.703503 0.000000 Br\n0.703503 0.213048 0.000000 Br\n0.296497 0.786952 0.000000 Br\n0.000000 0.000000 0.742729 Br\n0.203503 0.286952 0.500000 Br\n0.500000 0.500000 0.242729 Br\n0.713048 0.203503 0.500000 Br\n",
"nsites": 18,
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"elements": [
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"In",
"Br"
],
"chemical_system": "Br-In-Zr",
"density": 4.27711817712151,
"density_atomic": 0.02896680046935013,
"volume": 621.4010421705311,
"volume_molar": 20.789803024231308,
"formula_full": "Zr2 In4 Br12",
"formula_reduced": "Zr(InBr3)2",
"formula_anonymous": "AB2C6",
"energy": -73.80482069,
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},
{
"id": "mp-1378757",
"created_at": "2022-09-04T14:40:43.542232Z",
"structure_string": "Mg4 Mn4 P8 O28\n1.0\n-0.246184 -5.721141 4.275160\n7.550326 5.445358 3.658082\n-5.873597 5.757929 1.889998\nMg Mn P O\n4 4 8 28\ndirect\n0.119449 0.630017 0.794743 Mg\n0.119478 0.130041 0.294835 Mg\n0.880567 0.869938 0.705120 Mg\n0.880534 0.369973 0.205184 Mg\n0.786709 0.289452 0.598718 Mn\n0.213434 0.710526 0.401329 Mn\n0.786034 0.789461 0.098503 Mn\n0.213624 0.210594 0.901378 Mn\n0.758102 0.585263 0.407556 P\n0.758158 0.085209 0.907605 P\n0.241835 0.914755 0.092424 P\n0.241926 0.414764 0.592449 P\n0.693120 0.985793 0.351077 P\n0.693159 0.485820 0.851070 P\n0.306858 0.514222 0.148967 P\n0.306846 0.014188 0.648931 P\n0.485824 0.916364 0.162090 O\n0.485860 0.416367 0.662083 O\n0.514156 0.583624 0.337908 O\n0.514195 0.083635 0.837916 O\n0.770733 0.432952 0.396837 O\n0.770685 0.932928 0.896900 O\n0.229320 0.067065 0.103137 O\n0.229293 0.567050 0.603175 O\n0.339607 0.603905 0.018205 O\n0.339584 0.103881 0.518205 O\n0.660438 0.896115 0.481797 O\n0.660423 0.396100 0.981776 O\n0.127799 0.534175 0.200090 O\n0.127847 0.034166 0.700111 O\n0.872146 0.965836 0.299892 O\n0.872173 0.465809 0.799890 O\n0.136871 0.829622 0.905150 O\n0.136837 0.329629 0.405177 O\n0.863175 0.670369 0.594846 O\n0.863134 0.170369 0.094859 O\n0.144497 0.842219 0.208201 O\n0.144660 0.342202 0.708275 O\n0.855386 0.657794 0.291744 O\n0.855532 0.157760 0.791854 O\n0.291686 0.360907 0.110673 O\n0.291748 0.860886 0.610643 O\n0.708249 0.139119 0.389331 O\n0.708311 0.639133 0.889347 O\n",
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"volume": 529.8133396624957,
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"formula_full": "Mg4 Mn4 P8 O28",
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"spacegroup": 2
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{
"id": "mp-707710",
"created_at": "2022-09-04T14:40:43.543545Z",
"structure_string": "Sr2 Mg2 U2 H48 C6 O46\n1.0\n14.826180 0.000000 0.000000\n0.000000 6.551277 0.000000\n0.000000 1.937257 11.200661\nSr Mg U H C O\n2 2 2 48 6 46\ndirect\n0.250000 0.211637 0.590213 Sr\n0.750000 0.788363 0.409787 Sr\n0.500000 0.000000 0.000000 Mg\n0.000000 0.000000 0.000000 Mg\n0.250000 0.449329 0.217454 U\n0.750000 0.550671 0.782546 U\n0.250000 0.879476 0.398732 H\n0.750000 0.120524 0.601268 H\n0.250000 0.746298 0.526704 H\n0.750000 0.253702 0.473296 H\n0.250000 0.880954 0.816720 H\n0.750000 0.119046 0.183280 H\n0.250000 0.072463 0.880757 H\n0.750000 0.927537 0.119243 H\n0.454023 0.167406 0.553996 H\n0.954023 0.832594 0.446004 H\n0.545977 0.832594 0.446004 H\n0.045977 0.167406 0.553996 H\n0.448395 0.936374 0.619923 H\n0.948395 0.063626 0.380077 H\n0.551605 0.063626 0.380077 H\n0.051605 0.936374 0.619923 H\n0.330886 0.543830 0.730403 H\n0.830886 0.456170 0.269597 H\n0.669114 0.456170 0.269597 H\n0.169114 0.543830 0.730403 H\n0.408500 0.564580 0.633272 H\n0.908500 0.435420 0.366728 H\n0.591500 0.435420 0.366728 H\n0.091500 0.564580 0.633272 H\n0.417840 0.650976 0.948339 H\n0.917840 0.349024 0.051661 H\n0.582160 0.349024 0.051661 H\n0.082160 0.650976 0.948339 H\n0.505518 0.676779 0.866040 H\n0.005518 0.323221 0.133960 H\n0.494482 0.323221 0.133960 H\n0.994482 0.676779 0.866040 H\n0.477573 0.680250 0.191417 H\n0.977573 0.319750 0.808583 H\n0.522427 0.319750 0.808583 H\n0.022427 0.680250 0.191417 H\n0.532603 0.855398 0.241078 H\n0.032603 0.144602 0.758922 H\n0.467397 0.144602 0.758922 H\n0.967397 0.855398 0.241078 H\n0.334694 0.005405 0.101360 H\n0.834694 0.994595 0.898640 H\n0.665306 0.994595 0.898640 H\n0.165306 0.005405 0.101360 H\n0.353029 0.209220 0.012993 H\n0.853029 0.790780 0.987007 H\n0.646971 0.790780 0.987007 H\n0.146971 0.209220 0.012993 H\n0.250000 0.540205 0.955247 C\n0.750000 0.459795 0.044753 C\n0.418656 0.364204 0.349013 C\n0.918656 0.635796 0.650987 C\n0.581344 0.635796 0.650987 C\n0.081344 0.364204 0.349013 C\n0.250000 0.726508 0.223138 O\n0.750000 0.273492 0.776862 O\n0.250000 0.173340 0.208788 O\n0.750000 0.826660 0.791212 O\n0.324497 0.503716 0.018085 O\n0.824497 0.496284 0.981915 O\n0.675503 0.496284 0.981915 O\n0.175503 0.503716 0.018085 O\n0.250000 0.606268 0.843770 O\n0.750000 0.393732 0.156230 O\n0.419253 0.432606 0.233072 O\n0.919253 0.567394 0.766928 O\n0.580747 0.567394 0.766928 O\n0.080747 0.432606 0.233072 O\n0.338997 0.364917 0.397998 O\n0.838997 0.635083 0.602002 O\n0.661003 0.635083 0.602002 O\n0.161003 0.364917 0.397998 O\n0.488814 0.301669 0.408794 O\n0.988814 0.698331 0.591206 O\n0.511186 0.698331 0.591206 O\n0.011186 0.301669 0.408794 O\n0.250000 0.888711 0.483522 O\n0.750000 0.111289 0.516478 O\n0.250000 0.034239 0.801881 O\n0.750000 0.965761 0.198119 O\n0.429089 0.078075 0.626494 O\n0.929089 0.921925 0.373506 O\n0.570911 0.921925 0.373506 O\n0.070911 0.078075 0.626494 O\n0.349343 0.498944 0.655738 O\n0.849343 0.501056 0.344262 O\n0.650657 0.501056 0.344262 O\n0.150657 0.498944 0.655738 O\n0.467932 0.746223 0.919086 O\n0.967932 0.253777 0.080914 O\n0.532068 0.253777 0.080914 O\n0.032068 0.746223 0.919086 O\n0.505443 0.817430 0.167447 O\n0.005443 0.182570 0.832553 O\n0.494557 0.182570 0.832553 O\n0.994557 0.817430 0.167447 O\n0.360126 0.057656 0.022577 O\n0.860126 0.942344 0.977423 O\n0.639874 0.942344 0.977423 O\n0.139874 0.057656 0.022577 O\n",
"nsites": 106,
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"elements": [
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"density": 2.375476059425915,
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"volume": 1087.924817959185,
"volume_molar": 6.180789047214706,
"formula_full": "Sr2 Mg2 U2 H48 C6 O46",
"formula_reduced": "SrMgUH24C3O23",
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},
{
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