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{
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{
"id": "mp-1247175",
"created_at": "2022-09-04T14:43:08.436003Z",
"structure_string": "Mg2 V2 Fe2 S8\n1.0\n6.200066 -0.002471 3.575651\n2.043508 5.759338 3.611694\n0.029676 0.065174 7.099836\nMg V Fe S\n2 2 2 8\ndirect\n0.874828 0.875290 0.875381 Mg\n0.125165 0.124720 0.124625 Mg\n0.499999 0.500026 0.999979 V\n0.500000 0.999971 0.500040 V\n0.500003 0.500003 0.499989 Fe\n0.000006 0.499993 0.500000 Fe\n0.752721 0.729800 0.729877 S\n0.259606 0.279674 0.700996 S\n0.259567 0.701038 0.279686 S\n0.712674 0.269963 0.269915 S\n0.740424 0.298970 0.720299 S\n0.287308 0.730029 0.730074 S\n0.247300 0.270188 0.270133 S\n0.740403 0.720329 0.299006 S\n",
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{
"id": "mp-975570",
"created_at": "2022-09-04T14:43:09.122663Z",
"structure_string": "Pu1 Ni1 C2\n1.0\n2.273695 -3.011663 0.000000\n2.273695 3.011663 0.000000\n0.000000 0.000000 3.635768\nPu Ni C\n1 1 2\ndirect\n0.998475 0.001525 0.000000 Pu\n0.390491 0.609509 0.500000 Ni\n0.850950 0.454916 0.500000 C\n0.545084 0.149050 0.500000 C\n",
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"formula_full": "Pu1 Ni1 C2",
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"updated_at": "2021-11-28T01:36:01.950000Z",
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},
{
"id": "mp-771523",
"created_at": "2022-09-04T14:43:08.437175Z",
"structure_string": "Li4 Cr8 O16\n1.0\n5.086746 2.935506 0.000000\n-5.086746 2.935506 0.000000\n0.000000 0.129895 9.514608\nLi Cr O\n4 8 16\ndirect\n0.335986 0.667870 0.896152 Li\n0.998474 0.998390 0.996393 Li\n0.998390 0.998474 0.496393 Li\n0.667870 0.335986 0.396152 Li\n0.664716 0.833501 0.210217 Cr\n0.328233 0.664454 0.483031 Cr\n0.170928 0.342061 0.214897 Cr\n0.169674 0.833620 0.210186 Cr\n0.833620 0.169674 0.710186 Cr\n0.664454 0.328233 0.983031 Cr\n0.833501 0.664716 0.710217 Cr\n0.342061 0.170928 0.714897 Cr\n0.669421 0.835301 0.607096 O\n0.486203 0.528404 0.338435 O\n0.337040 0.672213 0.102640 O\n0.997779 0.996736 0.311524 O\n0.996736 0.997779 0.811524 O\n0.154205 0.327937 0.604402 O\n0.478152 0.957645 0.335666 O\n0.041034 0.528701 0.338169 O\n0.826816 0.154802 0.105111 O\n0.154802 0.826816 0.605111 O\n0.957645 0.478152 0.835666 O\n0.528701 0.041034 0.838169 O\n0.672213 0.337040 0.602640 O\n0.835301 0.669421 0.107096 O\n0.528404 0.486203 0.838435 O\n0.327937 0.154205 0.104402 O\n",
"nsites": 28,
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"elements": [
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],
"chemical_system": "Cr-Li-O",
"density": 4.089135017909604,
"density_atomic": 0.0985403523627899,
"volume": 284.1475530442,
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"formula_full": "Li4 Cr8 O16",
"formula_reduced": "LiCr2O4",
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"spacegroup": 9
},
{
"id": "mp-778490",
"created_at": "2022-09-04T14:43:08.909439Z",
"structure_string": "Li6 Co4 Si4 O16\n1.0\n5.094940 0.000000 0.000000\n0.000000 6.611844 0.000000\n0.000000 0.225560 10.599892\nLi Co Si O\n6 4 4 16\ndirect\n0.567387 0.008303 0.413237 Li\n0.432613 0.008303 0.913237 Li\n0.562332 0.776425 0.171809 Li\n0.437668 0.776425 0.671809 Li\n0.066943 0.005013 0.085434 Li\n0.933057 0.005013 0.585434 Li\n0.551851 0.490556 0.401296 Co\n0.056148 0.501526 0.100304 Co\n0.448149 0.490556 0.901296 Co\n0.943852 0.501526 0.600304 Co\n0.572212 0.241763 0.159110 Si\n0.427788 0.241763 0.659110 Si\n0.058766 0.757568 0.343578 Si\n0.941234 0.757568 0.843578 Si\n0.461215 0.036346 0.098752 O\n0.538785 0.036346 0.598752 O\n0.895614 0.260636 0.136011 O\n0.500245 0.255380 0.308610 O\n0.104386 0.260636 0.636011 O\n0.499755 0.255380 0.808610 O\n0.448015 0.456376 0.088635 O\n0.551985 0.456376 0.588635 O\n0.933723 0.550874 0.417660 O\n0.066277 0.550874 0.917660 O\n0.964365 0.737466 0.190588 O\n0.384948 0.737593 0.343388 O\n0.035635 0.737466 0.690588 O\n0.615052 0.737593 0.843388 O\n0.947125 0.953933 0.408606 O\n0.052875 0.953933 0.908606 O\n",
"nsites": 30,
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"elements": [
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"O"
],
"chemical_system": "Co-Li-O-Si",
"density": 3.002785367154043,
"density_atomic": 0.08401525350383011,
"volume": 357.07801558478127,
"volume_molar": 7.167913573843423,
"formula_full": "Li6 Co4 Si4 O16",
"formula_reduced": "Li3Co2(SiO4)2",
"formula_anonymous": "A2B2C3D8",
"energy": -211.35532465,
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"updated_at": "2021-11-28T01:36:04.984000Z",
"spacegroup": 7
},
{
"id": "mp-532110",
"created_at": "2022-09-04T14:43:08.913853Z",
"structure_string": "Ti10 Fe14 O36\n1.0\n5.594008 0.000000 0.000000\n0.883854 9.145310 0.000000\n0.635038 0.390432 12.745856\nTi Fe O\n10 14 36\ndirect\n0.706115 0.241723 0.115747 Ti\n0.289073 0.762512 0.384500 Ti\n0.702472 0.568514 0.291571 Ti\n0.793053 0.932481 0.715134 Ti\n0.220216 0.067336 0.281727 Ti\n0.209275 0.734763 0.618887 Ti\n0.295656 0.427972 0.715115 Ti\n0.707039 0.235580 0.615134 Ti\n0.202921 0.410442 0.948192 Ti\n0.702182 0.899686 0.950827 Ti\n0.286566 0.094258 0.049612 Fe\n0.795136 0.600177 0.047593 Fe\n0.213357 0.736071 0.117719 Fe\n0.290146 0.429781 0.214508 Fe\n0.712560 0.909202 0.452352 Fe\n0.791440 0.595023 0.551525 Fe\n0.799784 0.925412 0.213721 Fe\n0.795407 0.266492 0.381596 Fe\n0.209686 0.070410 0.787164 Fe\n0.206304 0.402297 0.450273 Fe\n0.287269 0.096672 0.548608 Fe\n0.712720 0.572955 0.784972 Fe\n0.785406 0.260218 0.882566 Fe\n0.290084 0.764814 0.881590 Fe\n0.670040 0.440542 0.144066 O\n0.987300 0.227645 0.029027 O\n0.978452 0.444773 0.316758 O\n0.156407 0.513624 0.075587 O\n0.155195 0.628821 0.475397 O\n0.143268 0.956155 0.152414 O\n0.357389 0.201420 0.188354 O\n0.352544 0.659271 0.259464 O\n0.513968 0.403455 0.346590 O\n0.514347 0.732739 0.012006 O\n0.497448 0.942187 0.310476 O\n0.650308 0.684457 0.410236 O\n0.658065 0.010785 0.080206 O\n0.649264 0.126633 0.480242 O\n0.827692 0.710241 0.191547 O\n0.851083 0.818901 0.593206 O\n0.838431 0.156446 0.243380 O\n0.021183 0.896494 0.345812 O\n0.983125 0.107506 0.651293 O\n0.156042 0.844378 0.740818 O\n0.147023 0.175390 0.401959 O\n0.164356 0.295400 0.814408 O\n0.340186 0.869310 0.519270 O\n0.354574 0.988303 0.922618 O\n0.346089 0.319938 0.591975 O\n0.523933 0.058419 0.682950 O\n0.476936 0.606519 0.651489 O\n0.472487 0.271165 0.992620 O\n0.649755 0.347475 0.738837 O\n0.666138 0.795327 0.809874 O\n0.839124 0.039570 0.856379 O\n0.842901 0.371913 0.524040 O\n0.860154 0.478886 0.921577 O\n0.027642 0.559960 0.681981 O\n0.976433 0.774879 0.985402 O\n0.346851 0.536282 0.857113 O\n",
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],
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"density": 4.67675263949571,
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"volume": 652.0644479704384,
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"formula_full": "Ti10 Fe14 O36",
"formula_reduced": "Ti5Fe7O18",
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"energy": -506.5152749600001,
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"updated_at": "2021-11-28T01:36:02.041000Z",
"spacegroup": 1
},
{
"id": "mp-1211032",
"created_at": "2022-09-04T14:43:08.937704Z",
"structure_string": "Mg1 U2 Si2 H4 O12\n1.0\n1.173336 0.000000 -6.529620\n0.000000 -6.815532 0.000000\n-8.245733 3.407766 3.723903\nMg U Si H O\n1 2 2 4 12\ndirect\n0.000000 0.000000 0.000000 Mg\n0.371994 0.761019 0.522038 U\n0.628006 0.238981 0.477962 U\n0.917359 0.811403 0.622806 Si\n0.082641 0.188597 0.377194 Si\n0.608867 0.514290 0.799467 H\n0.391133 0.485710 0.200533 H\n0.391133 0.714823 0.200533 H\n0.608867 0.285177 0.799467 H\n0.606519 0.889147 0.778293 O\n0.393481 0.110853 0.221707 O\n0.951512 0.243092 0.486185 O\n0.048488 0.756908 0.513815 O\n0.713457 0.587626 0.544423 O\n0.286543 0.412374 0.455577 O\n0.286543 0.043202 0.455577 O\n0.713457 0.956798 0.544423 O\n0.694328 0.397191 0.794382 O\n0.305672 0.602809 0.205618 O\n0.093737 0.917409 0.834817 O\n0.906263 0.082591 0.165183 O\n",
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"formula_full": "Mg1 U2 Si2 H4 O12",
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{
"id": "mp-1193227",
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"structure_string": "Co28\n1.0\n8.367035 0.000000 0.000000\n0.000000 8.367035 0.000000\n0.000000 0.000000 4.555476\nCo\n28\ndirect\n0.905962 0.094038 0.500000 Co\n0.094038 0.905962 0.500000 Co\n0.405962 0.405962 0.000000 Co\n0.594038 0.594038 0.000000 Co\n0.973270 0.361966 0.500000 Co\n0.026730 0.638034 0.500000 Co\n0.473270 0.138034 0.000000 Co\n0.526730 0.861966 0.000000 Co\n0.361966 0.973270 0.500000 Co\n0.638034 0.026730 0.500000 Co\n0.138034 0.473270 0.000000 Co\n0.861966 0.526730 0.000000 Co\n0.251739 0.444409 0.500000 Co\n0.748261 0.555591 0.500000 Co\n0.751739 0.055591 0.000000 Co\n0.248261 0.944409 0.000000 Co\n0.444409 0.251739 0.500000 Co\n0.555591 0.748261 0.500000 Co\n0.055591 0.751739 0.000000 Co\n0.944409 0.248261 0.000000 Co\n0.686348 0.313652 0.249566 Co\n0.313652 0.686348 0.249566 Co\n0.186348 0.186348 0.749566 Co\n0.813652 0.813652 0.749566 Co\n0.313652 0.686348 0.750434 Co\n0.686348 0.313652 0.750434 Co\n0.813652 0.813652 0.250434 Co\n0.186348 0.186348 0.250434 Co\n",
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},
{
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"created_at": "2022-09-04T14:43:08.980612Z",
"structure_string": "Np4 Si8 Tc6\n1.0\n8.050952 0.000000 0.000000\n0.000000 5.662255 0.000000\n0.000000 1.655843 6.558135\nNp Si Tc\n4 8 6\ndirect\n0.943618 0.573398 0.254597 Np\n0.443618 0.926602 0.745403 Np\n0.056382 0.426602 0.745403 Np\n0.556382 0.073398 0.254597 Np\n0.596198 0.616012 0.127369 Si\n0.096198 0.883988 0.872631 Si\n0.403802 0.383988 0.872631 Si\n0.903802 0.116012 0.127369 Si\n0.751260 0.724400 0.578611 Si\n0.251260 0.775600 0.421389 Si\n0.248740 0.275600 0.421389 Si\n0.748740 0.224400 0.578611 Si\n0.292950 0.616000 0.111603 Tc\n0.792950 0.884000 0.888397 Tc\n0.707050 0.384000 0.888397 Tc\n0.207050 0.116000 0.111603 Tc\n0.500000 0.500000 0.500000 Tc\n0.000000 0.000000 0.500000 Tc\n",
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{
"id": "mp-1239265",
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"structure_string": "Nb2 Cr6 Ag4 S16\n1.0\n6.497825 -0.055332 0.547751\n-0.116048 7.611789 1.108231\n-0.047560 -0.094887 12.276074\nNb Cr Ag S\n2 6 4 16\ndirect\n0.148487 0.706611 0.695567 Nb\n0.851513 0.293389 0.304433 Nb\n0.244618 0.889743 0.001759 Cr\n0.755382 0.110257 0.998241 Cr\n0.362210 0.557311 0.293566 Cr\n0.637790 0.442689 0.706434 Cr\n0.362972 0.048468 0.294915 Cr\n0.637028 0.951532 0.705085 Cr\n0.119313 0.200589 0.702371 Ag\n0.880687 0.799411 0.297629 Ag\n0.258169 0.373688 0.000388 Ag\n0.741831 0.626312 0.999612 Ag\n0.125757 0.675202 0.883110 S\n0.874243 0.324798 0.116890 S\n0.089722 0.135220 0.907375 S\n0.910278 0.864780 0.092625 S\n0.229320 0.783135 0.366624 S\n0.770680 0.216865 0.633376 S\n0.195599 0.288994 0.357462 S\n0.804401 0.711006 0.642538 S\n0.327257 0.962077 0.625086 S\n0.672743 0.037923 0.374914 S\n0.327582 0.474995 0.631228 S\n0.672418 0.525005 0.368772 S\n0.419186 0.077429 0.108713 S\n0.580814 0.922571 0.891287 S\n0.370157 0.619198 0.112362 S\n0.629843 0.380802 0.887638 S\n",
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