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{
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{
"id": "mp-1026930",
"created_at": "2022-09-04T14:39:58.139552Z",
"structure_string": "Te2 Mo1 W3 Se2 S4\n1.0\n1.654180 -2.865123 0.000000\n1.654180 2.865123 0.000000\n0.000000 0.000000 37.684738\nTe Mo W Se S\n2 1 3 2 4\ndirect\n0.000000 0.000000 0.332834 Te\n0.000000 0.000000 0.230730 Te\n0.000000 0.000000 0.093907 Mo\n0.000000 0.000000 0.469685 W\n0.333333 0.666667 0.281801 W\n0.333333 0.666667 0.657536 W\n0.000000 0.000000 0.702372 Se\n0.000000 0.000000 0.612696 Se\n0.333333 0.666667 0.053376 S\n0.333333 0.666667 0.428980 S\n0.333333 0.666667 0.134460 S\n0.333333 0.666667 0.510372 S\n",
"nsites": 12,
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"elements": [
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"W",
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"S"
],
"chemical_system": "Mo-S-Se-Te-W",
"density": 5.526510175183291,
"density_atomic": 0.0335938449561193,
"volume": 357.2082926403498,
"volume_molar": 17.926321824328824,
"formula_full": "Te2 Mo1 W3 Se2 S4",
"formula_reduced": "Te2MoW3(SeS2)2",
"formula_anonymous": "AB2C2D3E4",
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"updated_at": "2021-11-28T01:34:41.550000Z",
"spacegroup": 156
},
{
"id": "mp-1219317",
"created_at": "2022-09-04T14:39:59.318097Z",
"structure_string": "Sm2 Mn2 Al2 Fe13 C1\n1.0\n4.292767 2.502678 4.168629\n-4.256860 2.481226 4.144624\n-0.000821 -4.924619 4.121099\nSm Mn Al Fe C\n2 2 2 13 1\ndirect\n0.654979 0.655099 0.639937 Sm\n0.345021 0.344901 0.360063 Sm\n0.000000 0.000000 0.500000 Mn\n0.000000 0.500000 0.000000 Mn\n0.894904 0.898644 0.897322 Al\n0.105096 0.101356 0.102678 Al\n0.343122 0.343598 0.851519 Fe\n0.340426 0.851713 0.344757 Fe\n0.854364 0.340406 0.344872 Fe\n0.656878 0.656402 0.148481 Fe\n0.659574 0.148287 0.655243 Fe\n0.145636 0.659594 0.655128 Fe\n0.283286 0.713232 0.999258 Fe\n0.721560 0.002611 0.282294 Fe\n0.997517 0.283650 0.714092 Fe\n0.278440 0.997389 0.717706 Fe\n0.002483 0.716350 0.285908 Fe\n0.716714 0.286768 0.000742 Fe\n0.500000 0.000000 0.000000 Fe\n0.500000 0.500000 0.000000 C\n",
"nsites": 20,
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"elements": [
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"Mn",
"Al",
"Fe",
"C"
],
"chemical_system": "Al-C-Fe-Mn-Sm",
"density": 7.598324861293005,
"density_atomic": 0.07610161185787599,
"volume": 262.8065229071773,
"volume_molar": 7.91328936796593,
"formula_full": "Sm2 Mn2 Al2 Fe13 C1",
"formula_reduced": "Sm2Mn2Al2Fe13C",
"formula_anonymous": "AB2C2D2E13",
"energy": -155.75076029,
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"updated_at": "2021-11-28T01:34:53.814000Z",
"spacegroup": 2
},
{
"id": "mp-726391",
"created_at": "2022-09-04T14:39:59.307842Z",
"structure_string": "Zr2 Cr2 Cu4 P6 O24\n1.0\n8.844923 0.000000 0.000000\n4.350577 7.728568 0.000000\n4.325846 2.625864 7.344553\nZr Cr Cu P O\n2 2 4 6 24\ndirect\n0.862295 0.425466 0.854947 Zr\n0.141685 0.579100 0.145102 Zr\n0.643032 0.074321 0.643572 Cr\n0.356309 0.925993 0.355384 Cr\n0.214988 0.106486 0.728974 Cu\n0.610756 0.480064 0.352204 Cu\n0.385413 0.520699 0.647581 Cu\n0.858567 0.976528 0.115325 Cu\n0.539152 0.239223 0.261269 P\n0.260535 0.241366 0.964930 P\n0.967447 0.237876 0.530369 P\n0.033077 0.763805 0.465407 P\n0.737341 0.761597 0.037112 P\n0.456270 0.757814 0.741295 P\n0.473378 0.945145 0.692834 O\n0.867932 0.929704 0.501284 O\n0.723483 0.237586 0.094126 O\n0.687691 0.929639 0.880026 O\n0.384744 0.417251 0.205754 O\n0.569763 0.250376 0.413950 O\n0.097139 0.245224 0.936771 O\n0.418633 0.254824 0.775382 O\n0.004590 0.582634 0.622432 O\n0.779274 0.242224 0.559380 O\n0.051949 0.759109 0.283269 O\n0.799622 0.578230 0.007574 O\n0.205716 0.421802 0.995073 O\n0.961415 0.241250 0.710112 O\n0.218856 0.757190 0.447301 O\n0.995356 0.417833 0.374622 O\n0.579715 0.745882 0.224914 O\n0.900164 0.763904 0.063029 O\n0.432837 0.747713 0.584449 O\n0.625271 0.594643 0.785919 O\n0.309018 0.069665 0.120269 O\n0.282376 0.745225 0.908687 O\n0.128732 0.068854 0.496881 O\n0.505077 0.064956 0.313091 O\n",
"nsites": 38,
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"elements": [
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"Cr",
"Cu",
"P",
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],
"chemical_system": "Cr-Cu-O-P-Zr",
"density": 3.6727433031619365,
"density_atomic": 0.07568767045472301,
"volume": 502.0632788894185,
"volume_molar": 7.956567726050564,
"formula_full": "Zr2 Cr2 Cu4 P6 O24",
"formula_reduced": "ZrCrCu2(PO4)3",
"formula_anonymous": "ABC2D3E12",
"energy": -299.45425087,
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"energy_uncorrected": -278.96825087,
"band_gap": 0.9956,
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"updated_at": "2021-11-28T01:34:43.222000Z",
"spacegroup": 1
},
{
"id": "mp-677692",
"created_at": "2022-09-04T14:39:59.330233Z",
"structure_string": "Na20 Zr11 Si10 P8 O72\n1.0\n9.171326 0.000000 0.000000\n4.573506 7.969540 0.000000\n0.052528 0.005673 23.243036\nNa Zr Si P O\n20 11 10 8 72\ndirect\n0.168487 0.316818 0.891446 Na\n0.550995 0.362744 0.778842 Na\n0.802746 0.333265 0.682478 Na\n0.490020 0.687486 0.904497 Na\n0.529021 0.675902 0.568060 Na\n0.856972 0.555295 0.768523 Na\n0.180716 0.682495 0.832342 Na\n0.812234 0.982189 0.940986 Na\n0.818695 0.018517 0.582240 Na\n0.864371 0.008519 0.237630 Na\n0.072009 0.071574 0.768714 Na\n0.194157 0.970196 0.415102 Na\n0.244977 0.011015 0.040325 Na\n0.521402 0.032590 0.493682 Na\n0.119089 0.320128 0.623180 Na\n0.139899 0.350415 0.249654 Na\n0.514321 0.281231 0.061125 Na\n0.845937 0.336370 0.160548 Na\n0.182670 0.669339 0.333675 Na\n0.803372 0.677207 0.086356 Na\n0.173359 0.658163 0.986699 Zr\n0.163927 0.666901 0.475443 Zr\n0.164624 0.662941 0.688566 Zr\n0.508927 0.997075 0.644263 Zr\n0.494920 0.998285 0.849292 Zr\n0.494803 0.004661 0.151153 Zr\n0.502639 0.987048 0.355377 Zr\n0.828774 0.338028 0.316101 Zr\n0.828297 0.335150 0.515177 Zr\n0.838261 0.322070 0.013761 Zr\n0.167674 0.668123 0.187384 Zr\n0.521281 0.341276 0.915589 Si\n0.229480 0.294786 0.742494 Si\n0.476490 0.725603 0.747720 Si\n0.878448 0.663787 0.580987 Si\n0.138544 0.018543 0.914353 Si\n0.536750 0.629903 0.416817 Si\n0.830247 0.042084 0.418986 Si\n0.205955 0.994518 0.257193 Si\n0.874233 0.970692 0.087672 Si\n0.156560 0.382034 0.094468 Si\n0.842011 0.628843 0.915649 P\n0.789230 0.982809 0.739687 P\n0.166931 0.958261 0.578207 P\n0.459198 0.380935 0.580861 P\n0.125012 0.332920 0.411500 P\n0.498388 0.289208 0.251627 P\n0.794878 0.704638 0.249341 P\n0.463790 0.660237 0.087118 P\n0.037815 0.134787 0.974109 O\n0.307897 0.193979 0.803355 O\n0.557666 0.153088 0.896745 O\n0.647979 0.305426 0.973752 O\n0.368201 0.483925 0.634984 O\n0.320729 0.452842 0.936940 O\n0.543834 0.450608 0.867460 O\n0.054841 0.307885 0.722852 O\n0.639288 0.534243 0.475629 O\n0.629059 0.540497 0.737098 O\n0.289952 0.740865 0.742404 O\n0.867224 0.491953 0.570484 O\n0.805517 0.522655 0.960681 O\n0.189693 0.820267 0.927710 O\n0.923783 0.533875 0.860914 O\n0.474444 0.809257 0.810425 O\n0.214207 0.482094 0.749874 O\n0.486405 0.845777 0.696408 O\n0.990199 0.631675 0.639477 O\n0.965806 0.673752 0.946123 O\n0.687328 0.811923 0.300626 O\n0.677749 0.796181 0.906230 O\n0.685050 0.824766 0.581295 O\n0.317552 0.022832 0.912894 O\n0.976995 0.702159 0.529186 O\n0.675061 0.964850 0.784424 O\n0.348166 0.652424 0.416241 O\n0.967252 0.823369 0.745729 O\n0.987060 0.872288 0.145620 O\n0.005197 0.859047 0.419424 O\n0.666185 0.023003 0.406284 O\n0.728055 0.977332 0.676924 O\n0.184876 0.828214 0.247059 O\n0.135819 0.862876 0.626850 O\n0.480858 0.202366 0.578751 O\n0.198331 0.861019 0.520260 O\n0.806625 0.137418 0.481103 O\n0.512452 0.820218 0.416580 O\n0.859902 0.150357 0.367781 O\n0.796777 0.142947 0.744944 O\n0.297770 0.978290 0.318797 O\n0.322528 0.979906 0.588165 O\n0.008511 0.137249 0.575165 O\n0.021443 0.090188 0.860264 O\n0.015208 0.163179 0.253568 O\n0.639952 0.361143 0.580328 O\n0.320896 0.019499 0.207848 O\n0.019306 0.306188 0.458476 O\n0.689206 0.981323 0.094092 O\n0.301563 0.173352 0.412433 O\n0.316526 0.187128 0.097830 O\n0.360641 0.205377 0.688465 O\n0.986797 0.379612 0.074286 O\n0.038152 0.354468 0.352226 O\n0.471675 0.190722 0.300144 O\n0.826837 0.522056 0.251120 O\n0.529853 0.189494 0.194316 O\n0.117218 0.481291 0.156970 O\n0.842742 0.162644 0.083120 O\n0.211160 0.484991 0.051045 O\n0.139890 0.489966 0.423491 O\n0.659768 0.301755 0.260452 O\n0.337921 0.464236 0.248082 O\n0.359416 0.480558 0.527035 O\n0.967763 0.700563 0.252111 O\n0.374338 0.623037 0.137419 O\n0.643623 0.511401 0.080241 O\n0.645729 0.522678 0.360834 O\n0.361251 0.698192 0.031393 O\n0.474055 0.820929 0.100867 O\n0.704943 0.790516 0.192627 O\n0.973767 0.861811 0.031575 O\n",
"nsites": 121,
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"elements": [
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"Zr",
"Si",
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"O"
],
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"density": 3.0729410715029717,
"density_atomic": 0.07122412617668487,
"volume": 1698.8625413225386,
"volume_molar": 8.455197814657556,
"formula_full": "Na20 Zr11 Si10 P8 O72",
"formula_reduced": "Na20Zr11Si10(PO9)8",
"formula_anonymous": "A8B10C11D20E72",
"energy": -943.24433266,
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"updated_at": "2021-11-28T01:34:45.824000Z",
"spacegroup": 1
},
{
"id": "mp-756801",
"created_at": "2022-09-04T14:39:59.350679Z",
"structure_string": "K6 Ge2 P2 C2 O14\n1.0\n7.344572 0.000000 0.000000\n0.000000 5.598451 0.000000\n0.000000 0.239771 10.002423\nK Ge P C O\n6 2 2 2 14\ndirect\n0.250000 0.762875 0.917022 K\n0.001872 0.255758 0.739663 K\n0.498128 0.255758 0.739663 K\n0.501872 0.744242 0.260337 K\n0.998128 0.744242 0.260337 K\n0.750000 0.237125 0.082978 K\n0.750000 0.778035 0.628404 Ge\n0.250000 0.221965 0.371596 Ge\n0.250000 0.709444 0.582450 P\n0.750000 0.290556 0.417550 P\n0.750000 0.737951 0.926825 C\n0.250000 0.262049 0.073175 C\n0.250000 0.268220 0.942325 O\n0.750000 0.943396 0.862472 O\n0.750000 0.540260 0.861193 O\n0.077675 0.769971 0.666008 O\n0.422325 0.769971 0.666008 O\n0.250000 0.434268 0.554245 O\n0.750000 0.148312 0.554959 O\n0.250000 0.851688 0.445041 O\n0.750000 0.565732 0.445755 O\n0.577675 0.230029 0.333992 O\n0.922325 0.230029 0.333992 O\n0.250000 0.459740 0.138807 O\n0.250000 0.056604 0.137528 O\n0.750000 0.731780 0.057675 O\n",
"nsites": 26,
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"elements": [
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],
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"density": 2.7851705093761487,
"density_atomic": 0.06321698177483556,
"volume": 411.28189404242767,
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"formula_full": "K6 Ge2 P2 C2 O14",
"formula_reduced": "K3GePCO7",
"formula_anonymous": "ABCD3E7",
"energy": -172.12012776,
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"updated_at": "2021-11-28T01:34:41.868000Z",
"spacegroup": 11
},
{
"id": "mp-1218747",
"created_at": "2022-09-04T14:39:59.351336Z",
"structure_string": "Sr2 Mn2 Cu1 As2 O2\n1.0\n4.129841 0.000000 0.000000\n0.000000 4.129841 0.000000\n2.064920 2.064920 9.424866\nSr Mn Cu As O\n2 2 1 2 2\ndirect\n0.410389 0.410389 0.179222 Sr\n0.589611 0.589611 0.820778 Sr\n0.000000 0.000000 0.000000 Mn\n0.250000 0.750000 0.500000 Mn\n0.750000 0.250000 0.500000 Cu\n0.167926 0.167926 0.664148 As\n0.832074 0.832074 0.335852 As\n0.500296 0.000296 0.999408 O\n0.999704 0.499704 0.000592 O\n",
"nsites": 9,
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"elements": [
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"As",
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],
"chemical_system": "As-Cu-Mn-O-Sr",
"density": 5.480194678971176,
"density_atomic": 0.055988735891433286,
"volume": 160.7466190601576,
"volume_molar": 10.755986296381867,
"formula_full": "Sr2 Mn2 Cu1 As2 O2",
"formula_reduced": "Sr2Mn2Cu(AsO)2",
"formula_anonymous": "AB2C2D2E2",
"energy": -58.08495803,
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"spacegroup": 119
},
{
"id": "mp-861480",
"created_at": "2022-09-04T14:39:59.468565Z",
"structure_string": "Li4 Nb3 Fe3 Sb2 O16\n1.0\n-6.155832 0.000000 0.000000\n3.010433 5.449718 0.000000\n-0.039823 -0.133750 -10.554552\nLi Nb Fe Sb O\n4 3 3 2 16\ndirect\n0.671704 0.340311 0.899316 Li\n0.000707 0.001422 0.003116 Li\n0.999323 0.000562 0.487126 Li\n0.340445 0.677523 0.389362 Li\n0.823373 0.649530 0.230888 Nb\n0.162288 0.822552 0.718909 Nb\n0.659355 0.821979 0.719230 Nb\n0.339354 0.164433 0.215861 Fe\n0.824957 0.165570 0.215731 Fe\n0.166022 0.331798 0.705353 Fe\n0.643101 0.283628 0.496734 Sb\n0.320812 0.649258 0.023641 Sb\n0.302311 0.130001 0.594138 O\n0.536460 0.040990 0.344879 O\n0.691534 0.359748 0.108656 O\n0.983925 0.986508 0.308195 O\n0.994129 0.992106 0.818275 O\n0.828946 0.132450 0.596089 O\n0.522594 0.506263 0.325890 O\n0.982655 0.500403 0.325653 O\n0.142504 0.313034 0.108554 O\n0.861924 0.718668 0.607967 O\n0.017067 0.528247 0.813375 O\n0.513883 0.526350 0.810795 O\n0.349204 0.694242 0.606845 O\n0.155508 0.833986 0.106611 O\n0.490988 0.985574 0.816712 O\n0.674625 0.842865 0.109941 O\n",
"nsites": 28,
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"elements": [
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],
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"density": 4.5655929880400805,
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"volume": 354.0793446447857,
"volume_molar": 7.615413048783756,
"formula_full": "Li4 Nb3 Fe3 Sb2 O16",
"formula_reduced": "Li4Nb3Fe3(SbO8)2",
"formula_anonymous": "A2B3C3D4E16",
"energy": -215.21417291,
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"spacegroup": 1
},
{
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{
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"structure_string": "Sr2 Li1 Ti6 N2 O11\n1.0\n-0.000083 3.900269 -0.000923\n-7.536060 1.949364 0.232895\n-1.811830 0.000074 9.520859\nSr Li Ti N O\n2 1 6 2 11\ndirect\n0.517275 0.962117 0.824765 Sr\n0.442991 0.114690 0.248280 Sr\n0.635691 0.725012 0.587082 Li\n0.116793 0.763992 0.098009 Ti\n0.173488 0.649675 0.407872 Ti\n0.219402 0.557823 0.767365 Ti\n0.754891 0.487575 0.220458 Ti\n0.833731 0.327088 0.555191 Ti\n0.862204 0.273015 0.927005 Ti\n0.231777 0.533712 0.244404 N\n0.833908 0.330546 0.098865 N\n0.062083 0.874562 0.274621 O\n0.126771 0.743249 0.598626 O\n0.149223 0.698349 0.895634 O\n0.624123 0.749225 0.090510 O\n0.689048 0.618467 0.428222 O\n0.744319 0.507969 0.750810 O\n0.298518 0.398714 0.560469 O\n0.351128 0.294963 0.877961 O\n0.869465 0.256012 0.386276 O\n0.933128 0.129417 0.690865 O\n0.987371 0.022175 0.985692 O\n",
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{
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"structure_string": "K2 Ba1 Cu1 N6 O12\n1.0\n0.000000 5.436595 5.746989\n5.409092 0.000000 5.746989\n5.409092 5.436595 0.000000\nK Ba Cu N O\n2 1 1 6 12\ndirect\n0.250000 0.250000 0.250000 K\n0.750000 0.750000 0.750000 K\n0.500000 0.500000 0.500000 Ba\n0.000000 0.000000 0.000000 Cu\n0.810236 0.189764 0.810236 N\n0.189764 0.810236 0.189764 N\n0.792201 0.792201 0.207799 N\n0.207799 0.207799 0.792201 N\n0.809905 0.190095 0.190095 N\n0.190095 0.809905 0.809905 N\n0.155634 0.656174 0.844366 O\n0.844366 0.343826 0.155634 O\n0.656174 0.155634 0.343826 O\n0.634565 0.833036 0.166964 O\n0.833036 0.634565 0.365435 O\n0.166964 0.365435 0.634565 O\n0.349135 0.650865 0.149226 O\n0.850774 0.149226 0.650865 O\n0.149226 0.850774 0.349135 O\n0.650865 0.349135 0.850774 O\n0.365435 0.166964 0.833036 O\n0.343826 0.844366 0.656174 O\n",
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{
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"structure_string": "Sb4 Ir2 C6 O6 F26\n1.0\n-8.661461 0.000000 0.000000\n-0.239179 -8.930832 0.000000\n2.433779 3.784051 9.942800\nSb Ir C O F\n4 2 6 6 26\ndirect\n0.321399 0.248308 0.639243 Sb\n0.678601 0.751692 0.360757 Sb\n0.680330 0.794434 0.838756 Sb\n0.319670 0.205566 0.161244 Sb\n0.218656 0.697829 0.703506 Ir\n0.781344 0.302171 0.296494 Ir\n0.117481 0.891724 0.751459 C\n0.882519 0.108276 0.248541 C\n0.198583 0.701406 0.518180 C\n0.801417 0.298594 0.481820 C\n0.233796 0.685322 0.884521 C\n0.766204 0.314678 0.115479 C\n0.052960 0.008000 0.778982 O\n0.947040 0.992000 0.221018 O\n0.190057 0.705886 0.414167 O\n0.809943 0.294114 0.585833 O\n0.237906 0.674129 0.985594 O\n0.762094 0.325871 0.014406 O\n0.019271 0.569938 0.645230 F\n0.980729 0.430062 0.354770 F\n0.333229 0.483669 0.644733 F\n0.666771 0.516331 0.355267 F\n0.136303 0.213102 0.497218 F\n0.863697 0.786898 0.502782 F\n0.454599 0.201289 0.515755 F\n0.545401 0.798711 0.484245 F\n0.191843 0.330000 0.765921 F\n0.808157 0.670000 0.234079 F\n0.297950 0.033698 0.632311 F\n0.702050 0.966302 0.367689 F\n0.503928 0.302554 0.782714 F\n0.496072 0.697446 0.217286 F\n0.442553 0.818942 0.761790 F\n0.557447 0.181058 0.238210 F\n0.671998 0.976673 0.995953 F\n0.328002 0.023327 0.004047 F\n0.668892 0.615624 0.677235 F\n0.331108 0.384376 0.322765 F\n0.598873 0.664089 0.917415 F\n0.401127 0.335911 0.082585 F\n0.726933 0.939548 0.758679 F\n0.273067 0.060452 0.241321 F\n0.899100 0.773092 0.907370 F\n0.100900 0.226908 0.092630 F\n",
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"structure_string": "Sr2 Y1 Tl1 Cu2 O7\n1.0\n3.833755 0.000000 0.000000\n0.000000 3.847365 0.000000\n0.000000 0.000000 12.191786\nSr Y Tl Cu O\n2 1 1 2 7\ndirect\n0.500000 0.484596 0.792941 Sr\n0.500000 0.484596 0.207059 Sr\n0.500000 0.498827 0.500000 Y\n0.000000 0.931921 0.000000 Tl\n0.000000 0.996452 0.638679 Cu\n0.000000 0.996452 0.361321 Cu\n0.500000 0.997904 0.619503 O\n0.000000 0.497622 0.620133 O\n0.500000 0.997904 0.380497 O\n0.000000 0.497622 0.379867 O\n0.500000 0.558829 0.000000 O\n0.000000 0.998637 0.825914 O\n0.000000 0.998637 0.174086 O\n",
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}