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{
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"results": [
{
"id": "mp-1034411",
"created_at": "2022-09-04T14:40:52.537143Z",
"structure_string": "Ba1 Mg14 Nb1 O16\n1.0\n8.769894 0.000000 0.000000\n0.000000 8.950609 0.000000\n0.000000 0.000000 4.514694\nBa Mg Nb O\n1 14 1 16\ndirect\n-0.000000 -0.000000 -0.000000 Ba\n0.500000 -0.000000 -0.000000 Mg\n0.500000 0.500000 -0.000000 Mg\n-0.000000 0.257156 0.500000 Mg\n-0.000000 0.742844 0.500000 Mg\n0.500000 0.251674 0.500000 Mg\n0.500000 0.748326 0.500000 Mg\n0.265174 -0.000000 0.500000 Mg\n0.257292 0.500000 0.500000 Mg\n0.734826 -0.000000 0.500000 Mg\n0.742708 0.500000 0.500000 Mg\n0.261666 0.255392 -0.000000 Mg\n0.261666 0.744608 0.000000 Mg\n0.738334 0.255392 -0.000000 Mg\n0.738334 0.744608 -0.000000 Mg\n-0.000000 0.500000 -0.000000 Nb\n0.281831 -0.000000 -0.000000 O\n0.262992 0.500000 0.000000 O\n0.718169 -0.000000 -0.000000 O\n0.737008 0.500000 -0.000000 O\n0.250257 0.250729 0.500000 O\n0.250257 0.749271 0.500000 O\n0.749743 0.250729 0.500000 O\n0.749743 0.749271 0.500000 O\n-0.000000 -0.000000 0.500000 O\n-0.000000 0.500000 0.500000 O\n0.500000 -0.000000 0.500000 O\n0.500000 0.500000 0.500000 O\n-0.000000 0.268202 -0.000000 O\n-0.000000 0.731798 -0.000000 O\n0.500000 0.257421 -0.000000 O\n0.500000 0.742579 -0.000000 O\n",
"nsites": 32,
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"elements": [
"Ba",
"Mg",
"Nb",
"O"
],
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"density": 3.8726962709355477,
"density_atomic": 0.09029729253564821,
"volume": 354.38493338398615,
"volume_molar": 6.6692373501924616,
"formula_full": "Ba1 Mg14 Nb1 O16",
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"formula_anonymous": "ABC14D16",
"energy": -200.14835797,
"energy_per_atom": -6.2546361865625,
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"updated_at": "2021-11-28T01:35:01.596000Z",
"spacegroup": 47
},
{
"id": "mp-677231",
"created_at": "2022-09-04T14:40:52.538173Z",
"structure_string": "Ca4 Nd8 Ti8 Zn4 O36\n1.0\n5.475002 0.000000 0.000000\n0.029634 5.722521 0.000000\n0.080696 0.007292 23.330655\nCa Nd Ti Zn O\n4 8 8 4 36\ndirect\n0.508327 0.448921 0.411752 Ca\n0.507809 0.449143 0.080181 Ca\n0.004398 0.060938 0.586546 Ca\n0.009613 0.058931 0.255246 Ca\n0.981005 0.936776 0.747981 Nd\n0.983840 0.928216 0.413429 Nd\n0.986539 0.929341 0.082452 Nd\n0.517564 0.439492 0.749372 Nd\n0.484455 0.561885 0.917697 Nd\n0.482650 0.562438 0.583913 Nd\n0.483811 0.563728 0.252907 Nd\n0.019524 0.061173 0.917958 Nd\n0.001723 0.499936 0.833327 Ti\n0.970478 0.481161 0.497126 Ti\n0.971341 0.481141 0.165366 Ti\n0.509674 0.004399 0.000300 Ti\n0.474711 0.012734 0.501453 Ti\n0.489503 0.003315 0.666027 Ti\n0.475292 0.013684 0.168971 Ti\n0.501014 0.007972 0.333188 Ti\n0.998926 0.494920 0.002409 Zn\n0.998031 0.494045 0.664971 Zn\n0.997742 0.489586 0.333927 Zn\n0.501181 0.000048 0.833208 Zn\n0.904085 0.469917 0.914047 O\n0.909610 0.471406 0.577844 O\n0.911713 0.471773 0.246041 O\n0.814345 0.210455 0.815241 O\n0.798656 0.202717 0.481793 O\n0.799435 0.202751 0.150056 O\n0.789714 0.189283 0.681663 O\n0.797124 0.184171 0.347588 O\n0.799149 0.185271 0.015454 O\n0.687627 0.710208 0.681207 O\n0.707866 0.697601 0.483237 O\n0.694581 0.713945 0.348244 O\n0.709290 0.692386 0.816629 O\n0.708972 0.697930 0.151725 O\n0.692990 0.714718 0.018464 O\n0.597280 0.971230 0.920387 O\n0.592294 0.975571 0.580006 O\n0.593111 0.977349 0.248661 O\n0.413863 0.029359 0.417806 O\n0.402064 0.029262 0.746097 O\n0.413673 0.032236 0.086472 O\n0.313652 0.288962 0.983899 O\n0.295617 0.309651 0.849852 O\n0.301017 0.291915 0.516251 O\n0.317631 0.294554 0.650046 O\n0.301728 0.292223 0.184761 O\n0.319245 0.291966 0.318563 O\n0.212089 0.811558 0.986666 O\n0.211398 0.811832 0.649049 O\n0.217732 0.811331 0.318916 O\n0.190937 0.788211 0.851563 O\n0.213437 0.807077 0.515344 O\n0.215156 0.806964 0.183579 O\n0.097755 0.530683 0.752462 O\n0.097645 0.524539 0.421276 O\n0.098369 0.525069 0.089404 O\n",
"nsites": 60,
"nelements": 5,
"elements": [
"Ca",
"Nd",
"Ti",
"Zn",
"O"
],
"chemical_system": "Ca-Nd-O-Ti-Zn",
"density": 5.758295035807063,
"density_atomic": 0.08208289050969046,
"volume": 730.9684104376975,
"volume_molar": 7.336657764615445,
"formula_full": "Ca4 Nd8 Ti8 Zn4 O36",
"formula_reduced": "CaNd2Ti2ZnO9",
"formula_anonymous": "ABC2D2E9",
"energy": -496.98940634,
"energy_per_atom": -8.283156772333333,
"energy_above_hull": null,
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"band_gap": 2.4057,
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"updated_at": "2021-11-28T01:35:00.387000Z",
"spacegroup": 1
},
{
"id": "mp-1201972",
"created_at": "2022-09-04T14:40:52.515030Z",
"structure_string": "Zr12 Cr12 Ge24\n1.0\n8.207170 0.000000 0.000000\n0.000000 9.365307 0.000000\n0.000000 0.000000 10.115777\nZr Cr Ge\n12 12 24\ndirect\n0.745183 0.828759 0.047118 Zr\n0.745183 0.171241 0.952882 Zr\n0.254817 0.671241 0.547118 Zr\n0.254817 0.328759 0.452882 Zr\n0.254817 0.171241 0.952882 Zr\n0.254817 0.828759 0.047118 Zr\n0.745183 0.328759 0.452882 Zr\n0.745183 0.671241 0.547118 Zr\n0.500000 0.833803 0.320553 Zr\n0.500000 0.166197 0.679447 Zr\n0.500000 0.666197 0.820553 Zr\n0.500000 0.333803 0.179447 Zr\n0.749614 0.582692 0.244868 Cr\n0.749614 0.417308 0.755132 Cr\n0.250386 0.917308 0.744868 Cr\n0.250386 0.082692 0.255132 Cr\n0.250386 0.417308 0.755132 Cr\n0.250386 0.582692 0.244868 Cr\n0.749614 0.082692 0.255132 Cr\n0.749614 0.917308 0.744868 Cr\n0.745439 0.000000 0.500000 Cr\n0.254561 0.500000 0.000000 Cr\n0.254561 0.000000 0.500000 Cr\n0.745439 0.500000 0.000000 Cr\n0.842807 0.831966 0.317749 Ge\n0.842807 0.168034 0.682251 Ge\n0.157193 0.668034 0.817749 Ge\n0.157193 0.331966 0.182251 Ge\n0.157193 0.168034 0.682251 Ge\n0.157193 0.831966 0.317749 Ge\n0.842807 0.331966 0.182251 Ge\n0.842807 0.668034 0.817749 Ge\n0.500000 0.541349 0.377948 Ge\n0.500000 0.458651 0.622052 Ge\n0.500000 0.958651 0.877948 Ge\n0.500000 0.041349 0.122052 Ge\n0.000000 0.544795 0.376226 Ge\n0.000000 0.455205 0.623774 Ge\n0.000000 0.955205 0.876226 Ge\n0.000000 0.044795 0.123774 Ge\n0.500000 0.631637 0.101666 Ge\n0.500000 0.368363 0.898334 Ge\n0.500000 0.868363 0.601666 Ge\n0.500000 0.131637 0.398334 Ge\n0.000000 0.625013 0.095561 Ge\n0.000000 0.374987 0.904439 Ge\n0.000000 0.874987 0.595561 Ge\n0.000000 0.125013 0.404439 Ge\n",
"nsites": 48,
"nelements": 3,
"elements": [
"Zr",
"Cr",
"Ge"
],
"chemical_system": "Cr-Ge-Zr",
"density": 7.393696457992616,
"density_atomic": 0.06173430209851872,
"volume": 777.5255954687748,
"volume_molar": 9.754934542532874,
"formula_full": "Zr12 Cr12 Ge24",
"formula_reduced": "ZrCrGe2",
"formula_anonymous": "ABC2",
"energy": -351.81823707,
"energy_per_atom": -7.3295466056250005,
"energy_above_hull": null,
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"band_gap": 0.0,
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"is_magnetic": true,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:35:22.044000Z",
"spacegroup": 55
},
{
"id": "mp-1227675",
"created_at": "2022-09-04T14:40:52.546870Z",
"structure_string": "Ce4 Co32 Cu2\n1.0\n0.000000 -0.000858 -8.121726\n-4.180885 -7.236534 -0.000717\n-4.180885 7.236534 0.000717\nCe Co Cu\n4 32 2\ndirect\n0.247325 0.666088 0.333912 Ce\n0.752675 0.333912 0.666088 Ce\n0.747912 0.000127 0.999873 Ce\n0.252088 0.999873 0.000127 Ce\n0.748753 0.670601 0.046718 Co\n0.748684 0.376220 0.329430 Co\n0.748751 0.953197 0.623913 Co\n0.748751 0.376087 0.046803 Co\n0.748753 0.953282 0.329399 Co\n0.748684 0.670570 0.623780 Co\n0.251247 0.329399 0.953282 Co\n0.251316 0.623780 0.670570 Co\n0.251249 0.046803 0.376087 Co\n0.251249 0.623913 0.953197 Co\n0.251247 0.046718 0.670601 Co\n0.251316 0.329430 0.376220 Co\n0.477659 0.833446 0.667340 Co\n0.477507 0.833644 0.166356 Co\n0.477659 0.332660 0.166554 Co\n0.522341 0.166554 0.332660 Co\n0.522493 0.166356 0.833644 Co\n0.522341 0.667340 0.833446 Co\n0.981869 0.164191 0.328218 Co\n0.981673 0.164058 0.835942 Co\n0.981869 0.671782 0.835809 Co\n0.018131 0.835809 0.671782 Co\n0.018327 0.835942 0.164058 Co\n0.018131 0.328218 0.164191 Co\n0.500000 0.500000 0.000000 Co\n0.500000 0.500000 0.500000 Co\n0.500000 0.000000 0.500000 Co\n0.000000 0.500000 0.000000 Co\n0.000000 0.500000 0.500000 Co\n0.000000 0.000000 0.500000 Co\n0.592307 0.666450 0.333549 Co\n0.407693 0.333549 0.666450 Co\n0.110820 0.333382 0.666618 Cu\n0.889180 0.666618 0.333382 Cu\n",
"nsites": 38,
"nelements": 3,
"elements": [
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"Co",
"Cu"
],
"chemical_system": "Ce-Co-Cu",
"density": 8.695254915302328,
"density_atomic": 0.07732259892433493,
"volume": 491.4475267080121,
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"formula_full": "Ce4 Co32 Cu2",
"formula_reduced": "Ce2Co16Cu",
"formula_anonymous": "AB2C16",
"energy": -261.8975245,
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"updated_at": "2021-11-28T01:35:12.968000Z",
"spacegroup": 164
},
{
"id": "mp-1103897",
"created_at": "2022-09-04T14:40:52.548682Z",
"structure_string": "Zn2 N12\n1.0\n-4.671577 -4.229746 1.054191\n-1.539068 5.388303 0.230299\n1.218441 0.571234 -6.903083\nZn N\n2 12\ndirect\n0.712255 0.025700 0.567058 Zn\n0.276589 0.316485 0.432022 Zn\n0.457683 0.109155 0.362051 N\n0.543270 0.647234 0.638972 N\n0.396882 0.046483 0.176331 N\n0.603186 0.650702 0.824794 N\n0.335002 0.990918 0.000963 N\n0.664891 0.661746 0.000229 N\n0.998425 0.024663 0.499026 N\n0.008826 0.810801 0.500898 N\n0.019856 0.611412 0.502498 N\n0.828164 0.255485 0.836046 N\n0.160995 0.421974 0.160499 N\n0.993974 0.329101 0.998613 N\n",
"nsites": 14,
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"elements": [
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],
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"density": 2.360324792456776,
"density_atomic": 0.06657744371387221,
"volume": 210.28142895013153,
"volume_molar": 9.045316888225937,
"formula_full": "Zn2 N12",
"formula_reduced": "ZnN6",
"formula_anonymous": "AB6",
"energy": -101.41124013,
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"spacegroup": 1
},
{
"id": "mp-757651",
"created_at": "2022-09-04T14:40:52.550424Z",
"structure_string": "Li24 Mn8 P16 O64\n1.0\n9.902540 0.000000 0.000000\n0.000000 8.667858 0.000000\n0.000000 7.175311 14.738553\nLi Mn P O\n24 8 16 64\ndirect\n0.400407 0.980802 0.446684 Li\n0.904018 0.605453 0.802414 Li\n0.622581 0.592033 0.724731 Li\n0.078082 0.281362 0.009245 Li\n0.114995 0.039601 0.244658 Li\n0.588556 0.252523 0.000795 Li\n0.088556 0.747477 0.499205 Li\n0.614995 0.960399 0.255342 Li\n0.578082 0.718638 0.490755 Li\n0.122581 0.407967 0.775269 Li\n0.404018 0.394547 0.697586 Li\n0.900407 0.019198 0.053316 Li\n0.099593 0.980802 0.946684 Li\n0.595982 0.605453 0.302414 Li\n0.877419 0.592033 0.224731 Li\n0.421918 0.281362 0.509245 Li\n0.385005 0.039601 0.744658 Li\n0.911444 0.252523 0.500795 Li\n0.411444 0.747477 0.999205 Li\n0.885005 0.960399 0.755342 Li\n0.921918 0.718638 0.990755 Li\n0.377419 0.407967 0.275269 Li\n0.095982 0.394547 0.197586 Li\n0.599593 0.019198 0.553316 Li\n0.857965 0.021767 0.387739 Mn\n0.379076 0.552851 0.864094 Mn\n0.879076 0.447149 0.635906 Mn\n0.357965 0.978233 0.112261 Mn\n0.642035 0.021767 0.887739 Mn\n0.120924 0.552851 0.364094 Mn\n0.620924 0.447149 0.135906 Mn\n0.142035 0.978233 0.612261 Mn\n0.862547 0.258817 0.157833 P\n0.359253 0.783646 0.641460 P\n0.845339 0.827645 0.600113 P\n0.330533 0.361062 0.089185 P\n0.830533 0.638938 0.410815 P\n0.345339 0.172355 0.899887 P\n0.859253 0.216354 0.858540 P\n0.362547 0.741183 0.342167 P\n0.637453 0.258817 0.657833 P\n0.140747 0.783646 0.141460 P\n0.654661 0.827645 0.100113 P\n0.169467 0.361062 0.589185 P\n0.669467 0.638938 0.910815 P\n0.154661 0.172355 0.399887 P\n0.640747 0.216354 0.358540 P\n0.137453 0.741183 0.842167 P\n0.057724 0.019908 0.417931 O\n0.595910 0.585469 0.844771 O\n0.773784 0.765855 0.692194 O\n0.180614 0.321113 0.110858 O\n0.350781 0.511659 0.991832 O\n0.931731 0.136357 0.248435 O\n0.743635 0.887160 0.520703 O\n0.659076 0.055127 0.340867 O\n0.114490 0.552543 0.855696 O\n0.391274 0.610587 0.726723 O\n0.911551 0.217955 0.081271 O\n0.703287 0.228722 0.165611 O\n0.472836 0.816377 0.572898 O\n0.213384 0.770704 0.606080 O\n0.935952 0.680402 0.599613 O\n0.410222 0.201721 0.094561 O\n0.910222 0.798279 0.405439 O\n0.435952 0.319598 0.900387 O\n0.713384 0.229296 0.893920 O\n0.203287 0.771278 0.334389 O\n0.972836 0.183623 0.927102 O\n0.411551 0.782045 0.418729 O\n0.891274 0.389413 0.773277 O\n0.614490 0.447457 0.644304 O\n0.159076 0.944873 0.159133 O\n0.243635 0.112840 0.979297 O\n0.431731 0.863643 0.251565 O\n0.680614 0.678887 0.389142 O\n0.850781 0.488341 0.508168 O\n0.273784 0.234145 0.807806 O\n0.557724 0.980092 0.082069 O\n0.095910 0.414531 0.655229 O\n0.904090 0.585469 0.344771 O\n0.442276 0.019908 0.917931 O\n0.726216 0.765855 0.192194 O\n0.149219 0.511659 0.491832 O\n0.319386 0.321113 0.610858 O\n0.568269 0.136357 0.748435 O\n0.756365 0.887160 0.020703 O\n0.840924 0.055127 0.840867 O\n0.385510 0.552543 0.355696 O\n0.108726 0.610587 0.226723 O\n0.588449 0.217955 0.581271 O\n0.027164 0.816377 0.072898 O\n0.796713 0.228722 0.665611 O\n0.286616 0.770704 0.106080 O\n0.564048 0.680402 0.099613 O\n0.089778 0.201721 0.594561 O\n0.589778 0.798279 0.905439 O\n0.064048 0.319598 0.400387 O\n0.786616 0.229296 0.393920 O\n0.527164 0.183623 0.427102 O\n0.296713 0.771278 0.834389 O\n0.088449 0.782045 0.918729 O\n0.608726 0.389413 0.273277 O\n0.885510 0.447457 0.144304 O\n0.340924 0.944873 0.659133 O\n0.256365 0.112840 0.479297 O\n0.068269 0.863643 0.751565 O\n0.649219 0.488341 0.008168 O\n0.819386 0.678887 0.889142 O\n0.226216 0.234145 0.307806 O\n0.404090 0.414531 0.155229 O\n0.942276 0.980092 0.582069 O\n",
"nsites": 112,
"nelements": 4,
"elements": [
"Li",
"Mn",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P",
"density": 2.7901243453243163,
"density_atomic": 0.08853291867212264,
"volume": 1265.0661661204977,
"volume_molar": 6.802148681331411,
"formula_full": "Li24 Mn8 P16 O64",
"formula_reduced": "Li3Mn(PO4)2",
"formula_anonymous": "AB2C3D8",
"energy": -810.20545394,
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"updated_at": "2021-11-28T01:34:58.312000Z",
"spacegroup": 14
},
{
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{
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"structure_string": "La8 Se16 O48\n1.0\n7.210926 0.000000 0.000000\n0.000000 8.620836 0.000000\n0.000000 0.000000 19.338913\nLa Se O\n8 16 48\ndirect\n0.412618 0.659352 0.413310 La\n0.587382 0.340648 0.913310 La\n0.412618 0.840648 0.913310 La\n0.587382 0.159352 0.413310 La\n0.911473 0.551001 0.501792 La\n0.088527 0.448999 0.001792 La\n0.911473 0.948999 0.001792 La\n0.088527 0.051001 0.501792 La\n0.929693 0.807742 0.360870 Se\n0.070307 0.192258 0.860870 Se\n0.929693 0.692258 0.860870 Se\n0.070307 0.307742 0.360870 Se\n0.430887 0.404613 0.553047 Se\n0.569113 0.595387 0.053047 Se\n0.430887 0.095387 0.053047 Se\n0.569113 0.904613 0.553047 Se\n0.471532 0.865000 0.264140 Se\n0.528468 0.135000 0.764140 Se\n0.471532 0.635000 0.764140 Se\n0.528468 0.365000 0.264140 Se\n0.941480 0.351421 0.651696 Se\n0.058520 0.648579 0.151696 Se\n0.941480 0.148579 0.151696 Se\n0.058520 0.851421 0.651696 Se\n0.762066 0.686077 0.395697 O\n0.237934 0.313923 0.895697 O\n0.762066 0.813923 0.895697 O\n0.237934 0.186077 0.395697 O\n0.865607 0.992675 0.382617 O\n0.134393 0.007325 0.882617 O\n0.865607 0.507325 0.882617 O\n0.134393 0.492675 0.382617 O\n0.094736 0.786247 0.428307 O\n0.905264 0.213753 0.928307 O\n0.094736 0.713753 0.928307 O\n0.905264 0.286247 0.428307 O\n0.368001 0.220133 0.529827 O\n0.631999 0.779867 0.029827 O\n0.368001 0.279867 0.029827 O\n0.631999 0.720133 0.529827 O\n0.595620 0.426064 0.485890 O\n0.404380 0.573936 0.985890 O\n0.595620 0.073936 0.985890 O\n0.404380 0.926064 0.485890 O\n0.263749 0.528626 0.519027 O\n0.736251 0.471374 0.019027 O\n0.263749 0.971374 0.019027 O\n0.736251 0.028626 0.519027 O\n0.348960 0.697006 0.274914 O\n0.651040 0.302994 0.774914 O\n0.348960 0.802994 0.774914 O\n0.651040 0.197006 0.274914 O\n0.472941 0.925197 0.349496 O\n0.527059 0.074803 0.849496 O\n0.472941 0.574803 0.849496 O\n0.527059 0.425197 0.349496 O\n0.688496 0.824134 0.239428 O\n0.311504 0.175866 0.739428 O\n0.688496 0.675866 0.739428 O\n0.311504 0.324134 0.239428 O\n0.991279 0.281629 0.569444 O\n0.008721 0.718371 0.069444 O\n0.991279 0.218371 0.069444 O\n0.008721 0.781629 0.569444 O\n0.799813 0.498426 0.626300 O\n0.200187 0.501574 0.126300 O\n0.799813 0.001574 0.126300 O\n0.200187 0.998426 0.626300 O\n0.132562 0.428808 0.687599 O\n0.867438 0.571192 0.187599 O\n0.132562 0.071192 0.187599 O\n0.867438 0.928808 0.687599 O\n",
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{
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