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{
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"results": [
{
"id": "mp-759811",
"created_at": "2022-09-04T14:40:36.198669Z",
"structure_string": "Li4 V2 Cr2 P4 H4 O20\n1.0\n6.949215 0.000000 0.000000\n-3.376907 6.563734 0.000000\n-0.376817 -0.354800 7.957110\nLi V Cr P H O\n4 2 2 4 4 20\ndirect\n0.073059 0.822246 0.674371 Li\n0.428601 0.177179 0.825262 Li\n0.571399 0.822821 0.174738 Li\n0.926941 0.177754 0.325629 Li\n0.000000 0.000000 0.000000 V\n0.500000 0.500000 0.500000 V\n0.000000 0.500000 0.000000 Cr\n0.500000 0.000000 0.500000 Cr\n0.479116 0.767018 0.841705 P\n0.017846 0.232572 0.658387 P\n0.982154 0.767428 0.341613 P\n0.520884 0.232982 0.158295 P\n0.790505 0.659188 0.849222 H\n0.290904 0.663047 0.349326 H\n0.709096 0.336953 0.650674 H\n0.209495 0.340812 0.150778 H\n0.323123 0.658158 0.980497 O\n0.113295 0.119733 0.773228 O\n0.385334 0.879528 0.725587 O\n0.686791 0.926039 0.941072 O\n0.189089 0.927938 0.441035 O\n0.534296 0.618859 0.738716 O\n0.175114 0.342822 0.519671 O\n0.034398 0.618713 0.238128 O\n0.943203 0.722595 0.895396 O\n0.444425 0.728203 0.392931 O\n0.555575 0.271797 0.607069 O\n0.056797 0.277405 0.104604 O\n0.965602 0.381287 0.761872 O\n0.824886 0.657178 0.480329 O\n0.465704 0.381141 0.261284 O\n0.810911 0.072062 0.558965 O\n0.313209 0.073961 0.058928 O\n0.614666 0.120472 0.274413 O\n0.886705 0.880267 0.226772 O\n0.676877 0.341842 0.019503 O\n",
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"spacegroup": 2
},
{
"id": "mp-1096967",
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"structure_string": "Fe6 F18\n1.0\n3.744705 -6.425817 0.000000\n3.744705 6.425817 0.000000\n0.000000 0.000000 7.622876\nFe F\n6 18\ndirect\n0.000000 0.500000 0.500000 Fe\n0.000000 0.500000 0.000000 Fe\n0.500000 0.000000 0.500000 Fe\n0.500000 0.000000 0.000000 Fe\n0.500000 0.500000 0.500000 Fe\n0.500000 0.500000 0.000000 Fe\n0.790095 0.583288 0.044374 F\n0.209905 0.416712 0.955626 F\n0.209905 0.416712 0.544374 F\n0.790095 0.583288 0.455626 F\n0.583288 0.790095 0.955626 F\n0.416712 0.209905 0.044374 F\n0.416712 0.209905 0.455626 F\n0.583288 0.790095 0.544374 F\n0.785044 0.214956 0.547777 F\n0.214956 0.785044 0.452223 F\n0.214956 0.785044 0.047777 F\n0.785044 0.214956 0.952223 F\n0.994337 0.430190 0.250000 F\n0.005663 0.569810 0.750000 F\n0.430190 0.994337 0.750000 F\n0.569810 0.005663 0.250000 F\n0.538305 0.461695 0.750000 F\n0.461695 0.538305 0.250000 F\n",
"nsites": 24,
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"volume": 366.8553142691412,
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"formula_full": "Fe6 F18",
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"spacegroup": 63
},
{
"id": "mp-1199266",
"created_at": "2022-09-04T14:40:16.690261Z",
"structure_string": "Ce2 P10 N4 O30\n1.0\n5.838177 4.253994 0.000000\n-5.838177 4.253994 0.000000\n0.000000 0.713114 13.141982\nCe P N O\n2 10 4 30\ndirect\n0.108239 0.915829 0.251314 Ce\n0.915829 0.108239 0.751314 Ce\n0.397306 0.000168 0.011965 P\n0.000168 0.397306 0.511965 P\n0.552001 0.797208 0.336467 P\n0.797208 0.552001 0.836467 P\n0.812899 0.020771 0.032093 P\n0.020771 0.812899 0.532093 P\n0.798145 0.620182 0.060346 P\n0.620182 0.798145 0.560346 P\n0.225332 0.442878 0.325182 P\n0.442878 0.225332 0.825182 P\n0.667504 0.370172 0.208278 N\n0.370172 0.667504 0.708278 N\n0.254239 0.473559 0.056429 N\n0.473559 0.254239 0.556429 N\n0.706541 0.781928 0.028952 O\n0.781928 0.706541 0.528952 O\n0.091888 0.912208 0.429383 O\n0.912208 0.091888 0.929383 O\n0.455627 0.566812 0.324293 O\n0.566812 0.455627 0.824293 O\n0.116175 0.579252 0.291690 O\n0.579252 0.116175 0.791690 O\n0.208033 0.256772 0.272669 O\n0.256772 0.208033 0.772669 O\n0.621743 0.459575 0.126329 O\n0.459575 0.621743 0.626329 O\n0.623866 0.084794 0.043427 O\n0.084794 0.623866 0.543427 O\n0.515714 0.818343 0.460523 O\n0.818343 0.515714 0.960523 O\n0.927612 0.062550 0.124976 O\n0.062550 0.927612 0.624976 O\n0.972320 0.682955 0.121455 O\n0.682955 0.972320 0.621455 O\n0.820578 0.347977 0.455482 O\n0.347977 0.820578 0.955482 O\n0.186153 0.384406 0.444821 O\n0.384406 0.186153 0.944821 O\n0.435105 0.912114 0.288465 O\n0.912114 0.435105 0.788465 O\n0.764073 0.841030 0.310216 O\n0.841030 0.764073 0.810216 O\n0.290450 0.010176 0.111844 O\n0.010176 0.290450 0.611844 O\n",
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],
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"volume": 652.7772259316889,
"volume_molar": 8.545905085832507,
"formula_full": "Ce2 P10 N4 O30",
"formula_reduced": "CeP5N2O15",
"formula_anonymous": "AB2C5D15",
"energy": -344.24662882,
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"updated_at": "2021-11-28T01:35:02.715000Z",
"spacegroup": 9
},
{
"id": "mp-1179586",
"created_at": "2022-09-04T14:41:01.976658Z",
"structure_string": "U2 Zn17\n1.0\n16.135115 9.261185 0.000000\n-16.135115 9.261185 0.000000\n0.000000 3.917777 12.065003\nU Zn\n2 17\ndirect\n0.655108 0.655108 0.353322 U\n0.344892 0.344892 0.646678 U\n0.198082 0.198082 0.094300 Zn\n0.801918 0.801918 0.905700 Zn\n0.500000 0.000000 0.500000 Zn\n0.000000 0.500000 0.500000 Zn\n0.500000 0.500000 0.500000 Zn\n0.296868 0.703132 0.000000 Zn\n0.703132 0.296868 0.000000 Zn\n0.998747 0.298418 0.413068 Zn\n0.001253 0.701582 0.586932 Zn\n0.701582 0.001253 0.586932 Zn\n0.298418 0.998747 0.413068 Zn\n0.794598 0.794598 0.134238 Zn\n0.286544 0.804504 0.160552 Zn\n0.804504 0.286544 0.160552 Zn\n0.205402 0.205402 0.865762 Zn\n0.713456 0.195496 0.839448 Zn\n0.195496 0.713456 0.839448 Zn\n",
"nsites": 19,
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"elements": [
"U",
"Zn"
],
"chemical_system": "U-Zn",
"density": 0.7313183992234826,
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"formula_full": "U2 Zn17",
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"spacegroup": 12
},
{
"id": "mp-1292553",
"created_at": "2022-09-04T14:40:55.706224Z",
"structure_string": "Li4 V6 Co2 O16\n1.0\n-2.942272 1.752346 4.854305\n-0.048370 3.424816 -4.855878\n-5.882980 -6.845409 -4.911808\nLi V Co O\n4 6 2 16\ndirect\n0.881306 0.438680 0.318610 Li\n0.872998 0.936440 0.810228 Li\n0.126632 0.062735 0.189446 Li\n0.119318 0.563479 0.682665 Li\n0.492155 0.493565 0.996152 V\n0.502226 0.003536 0.505799 V\n0.502616 0.998441 0.996195 V\n0.499036 0.502702 0.500878 V\n0.998151 0.504202 0.996439 V\n0.997388 0.001786 0.500858 V\n0.494763 0.253381 0.748535 Co\n0.508962 0.746167 0.253929 Co\n0.259232 0.134406 0.393926 O\n0.256997 0.631547 0.888419 O\n0.738714 0.366364 0.105053 O\n0.743664 0.866006 0.610576 O\n0.759374 0.102818 0.389799 O\n0.719368 0.588758 0.880917 O\n0.759201 0.639672 0.397203 O\n0.745962 0.159771 0.881853 O\n0.287940 0.629692 0.388975 O\n0.291730 0.137392 0.881066 O\n0.710229 0.863253 0.103311 O\n0.704832 0.364572 0.625790 O\n0.237655 0.841358 0.102586 O\n0.263803 0.355937 0.621914 O\n0.262650 0.392460 0.103113 O\n0.263098 0.920883 0.625763 O\n",
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"elements": [
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],
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"volume": 296.3529768323284,
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"formula_full": "Li4 V6 Co2 O16",
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"spacegroup": 1
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{
"id": "mp-1182671",
"created_at": "2022-09-04T14:46:14.317623Z",
"structure_string": "Fe16 H20 O34\n1.0\n6.137368 0.000000 0.000000\n-0.327786 10.543275 0.000000\n-0.214390 -0.647618 10.699646\nFe H O\n16 20 34\ndirect\n0.021712 0.323127 0.908498 Fe\n0.994055 0.160065 0.384184 Fe\n0.246340 0.838143 0.433669 Fe\n0.222454 0.713218 0.911968 Fe\n0.998890 0.665142 0.205634 Fe\n0.995534 0.866923 0.724559 Fe\n0.244962 0.172192 0.681336 Fe\n0.252604 0.356968 0.198821 Fe\n0.501406 0.324413 0.901388 Fe\n0.489915 0.146200 0.382049 Fe\n0.727422 0.831175 0.423285 Fe\n0.789647 0.860934 0.037171 Fe\n0.490396 0.679774 0.180947 Fe\n0.506346 0.872007 0.733178 Fe\n0.761486 0.175386 0.670398 Fe\n0.747584 0.332716 0.194249 Fe\n0.999717 0.382607 0.647492 H\n0.995176 0.421153 0.396617 H\n0.198728 0.873005 0.180826 H\n0.983625 0.655849 0.489124 H\n0.989689 0.994172 0.524050 H\n0.862103 0.689784 0.833257 H\n0.300736 0.501294 0.992733 H\n0.178940 0.087313 0.181932 H\n0.480183 0.373654 0.642582 H\n0.495962 0.016391 0.572574 H\n0.520586 0.404446 0.404550 H\n0.754236 0.523570 0.076460 H\n0.403374 0.619484 0.376363 H\n0.757834 0.112512 0.903777 H\n0.823774 0.510454 0.848279 H\n0.679296 0.081728 0.174866 H\n0.481383 0.013890 0.028072 H\n0.141902 0.968276 0.008414 H\n0.556457 0.600937 0.779820 H\n0.425456 0.645960 0.658339 H\n0.006060 0.314295 0.703696 O\n0.994573 0.052463 0.671657 O\n0.998983 0.353841 0.331481 O\n0.001411 0.318425 0.087238 O\n0.241661 0.803774 0.238536 O\n0.256867 0.548617 0.211647 O\n0.255840 0.882247 0.853097 O\n0.245388 0.829483 0.611674 O\n0.983603 0.698836 0.411422 O\n0.989210 0.966652 0.430928 O\n0.984001 0.669443 0.778387 O\n0.988899 0.708403 0.030909 O\n0.254788 0.204417 0.867143 O\n0.268133 0.463370 0.908409 O\n0.229219 0.151751 0.251714 O\n0.250458 0.193296 0.497698 O\n0.510418 0.310724 0.702506 O\n0.500549 0.050461 0.664345 O\n0.503975 0.347753 0.330438 O\n0.493584 0.320925 0.083373 O\n0.748569 0.788847 0.231007 O\n0.746270 0.533248 0.169492 O\n0.756815 0.888134 0.855149 O\n0.737492 0.828769 0.606693 O\n0.471193 0.692581 0.425350 O\n0.494689 0.962799 0.424524 O\n0.491250 0.706184 0.010345 O\n0.752823 0.195335 0.867093 O\n0.771156 0.448019 0.905733 O\n0.734173 0.149405 0.251162 O\n0.747895 0.197261 0.493975 O\n0.592435 0.993085 0.088463 O\n0.062136 0.968366 0.087437 O\n0.449820 0.658921 0.748987 O\n",
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"volume": 692.3522504047955,
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"formula_full": "Fe16 H20 O34",
"formula_reduced": "Fe8H10O17",
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"energy": -470.92323479,
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"updated_at": "2021-11-28T01:37:29.018000Z",
"spacegroup": 1
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{
"id": "mp-768289",
"created_at": "2022-09-04T14:44:59.551311Z",
"structure_string": "Li4 Fe2 B2 O8\n1.0\n5.118627 0.000000 0.000000\n0.000000 4.818813 0.000000\n0.000000 4.792440 6.196944\nLi Fe B O\n4 2 2 8\ndirect\n0.347495 0.257296 0.248530 Li\n0.186405 0.506880 0.495728 Li\n0.652505 0.257296 0.748530 Li\n0.813595 0.506880 0.995728 Li\n0.177555 0.998752 0.001727 Fe\n0.822445 0.998752 0.501727 Fe\n0.679284 0.747100 0.248296 B\n0.320716 0.747100 0.748296 B\n0.819635 0.045922 0.049013 O\n0.399531 0.847942 0.240170 O\n0.693449 0.430722 0.255227 O\n0.807078 0.658622 0.449598 O\n0.180365 0.045922 0.549013 O\n0.600469 0.847942 0.740170 O\n0.306551 0.430722 0.755227 O\n0.192922 0.658622 0.949598 O\n",
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"volume": 152.85200084591247,
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"formula_full": "Li4 Fe2 B2 O8",
"formula_reduced": "Li2FeBO4",
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{
"id": "mp-1045401",
"created_at": "2022-09-04T14:45:13.142280Z",
"structure_string": "Li2 Mn4 S8\n1.0\n0.000000 4.932553 4.932553\n4.932553 0.000000 4.932553\n4.932553 4.932553 0.000000\nLi Mn S\n2 4 8\ndirect\n0.250000 0.250000 0.250000 Li\n0.000000 0.000000 0.000000 Li\n0.125000 0.625000 0.625000 Mn\n0.625000 0.625000 0.125000 Mn\n0.625000 0.625000 0.625000 Mn\n0.625000 0.125000 0.625000 Mn\n0.411409 0.862864 0.862864 S\n0.862864 0.862864 0.411409 S\n0.862864 0.862864 0.862864 S\n0.838591 0.387136 0.387136 S\n0.387136 0.838591 0.387136 S\n0.387136 0.387136 0.838591 S\n0.862864 0.411409 0.862864 S\n0.387136 0.387136 0.387136 S\n",
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{
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"formula_full": "Li4 Mn2 F8",
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{
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"structure_string": "Li2 Mn2 F6\n1.0\n1.514592 -4.830310 0.000000\n1.514592 4.830310 0.000000\n0.000000 0.000000 7.106968\nLi Mn F\n2 2 6\ndirect\n0.000000 0.000000 0.000000 Li\n0.000000 0.000000 0.500000 Li\n0.745349 0.254651 0.250000 Mn\n0.254651 0.745349 0.750000 Mn\n0.643648 0.356352 0.566901 F\n0.912822 0.087178 0.750000 F\n0.643648 0.356352 0.933099 F\n0.356352 0.643648 0.433099 F\n0.356352 0.643648 0.066901 F\n0.087178 0.912822 0.250000 F\n",
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},
{
"id": "mp-767709",
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"structure_string": "Li4 Mn6 Si6 O20\n1.0\n2.456842 8.054337 0.000000\n-2.456842 8.054337 0.000000\n0.000000 0.605255 10.595816\nLi Mn Si O\n4 6 6 20\ndirect\n0.250492 0.864803 0.024866 Li\n0.864803 0.250492 0.524866 Li\n0.135197 0.749508 0.475134 Li\n0.749508 0.135197 0.975134 Li\n0.374533 0.929435 0.292651 Mn\n0.929435 0.374533 0.792651 Mn\n0.500000 0.000000 0.000000 Mn\n0.000000 0.500000 0.500000 Mn\n0.070565 0.625467 0.207349 Mn\n0.625467 0.070565 0.707349 Mn\n0.835527 0.470924 0.099048 Si\n0.470924 0.835527 0.599048 Si\n0.529076 0.164473 0.400952 Si\n0.164473 0.529076 0.900952 Si\n0.798903 0.201097 0.250000 Si\n0.201097 0.798903 0.750000 Si\n0.020305 0.062693 0.359295 O\n0.643205 0.493420 0.183844 O\n0.062693 0.020305 0.859295 O\n0.493420 0.643205 0.683844 O\n0.167032 0.138960 0.102757 O\n0.606268 0.687854 0.460240 O\n0.138960 0.167032 0.602757 O\n0.687854 0.606268 0.960240 O\n0.760910 0.700710 0.165349 O\n0.700710 0.760910 0.665349 O\n0.299290 0.239090 0.334651 O\n0.239090 0.299290 0.834651 O\n0.312146 0.393732 0.039760 O\n0.861040 0.832968 0.397243 O\n0.393732 0.312146 0.539760 O\n0.832968 0.861040 0.897243 O\n0.506581 0.356795 0.316156 O\n0.937307 0.979695 0.140705 O\n0.356795 0.506580 0.816156 O\n0.979695 0.937307 0.640705 O\n",
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"formula_full": "Li4 Mn6 Si6 O20",
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{
"id": "mp-1182530",
"created_at": "2022-09-04T14:47:26.007676Z",
"structure_string": "Fe16 H20 O34\n1.0\n6.168175 0.000000 0.000000\n0.162576 10.552141 0.000000\n0.028856 0.022263 10.735559\nFe H O\n16 20 34\ndirect\n0.003453 0.895206 0.656896 Fe\n0.004502 0.388483 0.853352 Fe\n0.258167 0.413982 0.143036 Fe\n0.289401 0.909116 0.307208 Fe\n0.007898 0.225557 0.321896 Fe\n0.002039 0.713483 0.118129 Fe\n0.252007 0.691547 0.833915 Fe\n0.253817 0.192718 0.651238 Fe\n0.488281 0.898200 0.663984 Fe\n0.503769 0.393205 0.847309 Fe\n0.752332 0.412465 0.137451 Fe\n0.747651 0.023983 0.171737 Fe\n0.518136 0.216412 0.329233 Fe\n0.502467 0.715433 0.130106 Fe\n0.747933 0.682701 0.836220 Fe\n0.754225 0.197532 0.631964 Fe\n0.984242 0.628097 0.631943 H\n0.999741 0.402727 0.602856 H\n0.261116 0.334857 0.462598 H\n0.954720 0.491765 0.326912 H\n0.016382 0.692113 0.381572 H\n0.853678 0.792519 0.315769 H\n0.943953 0.008113 0.396087 H\n0.277273 0.789246 0.499085 H\n0.287627 0.179889 0.900285 H\n0.516250 0.630281 0.632843 H\n0.517952 0.400166 0.589734 H\n0.515224 0.501636 0.321467 H\n0.741470 0.928063 0.864540 H\n0.697905 0.942286 0.476643 H\n0.720449 0.186390 0.901188 H\n0.398083 0.131133 0.094985 H\n0.410300 0.987666 0.047529 H\n0.003995 0.039831 0.943612 H\n0.104542 0.959310 0.058917 H\n0.570281 0.768232 0.396315 H\n0.994520 0.698815 0.688742 O\n0.997132 0.713401 0.939736 O\n0.004394 0.331340 0.659548 O\n0.005731 0.079844 0.643698 O\n0.268515 0.227991 0.208577 O\n0.258529 0.242198 0.459446 O\n0.253486 0.861394 0.134185 O\n0.251064 0.601182 0.150300 O\n0.009132 0.415024 0.287574 O\n0.006838 0.387442 0.032492 O\n0.006790 0.763375 0.324690 O\n0.014812 0.026928 0.316483 O\n0.242049 0.882059 0.776092 O\n0.249373 0.878839 0.519760 O\n0.259476 0.244060 0.836523 O\n0.249612 0.502395 0.818068 O\n0.503488 0.698330 0.692940 O\n0.500794 0.711045 0.944917 O\n0.504526 0.335119 0.652935 O\n0.504426 0.081836 0.646682 O\n0.762073 0.215029 0.200684 O\n0.764988 0.226417 0.450615 O\n0.749584 0.846632 0.147798 O\n0.755951 0.598065 0.158300 O\n0.510435 0.416789 0.285883 O\n0.506172 0.386627 0.028722 O\n0.528778 0.025567 0.313361 O\n0.746656 0.883621 0.785423 O\n0.737164 0.872305 0.533538 O\n0.751545 0.245856 0.834228 O\n0.755062 0.500124 0.815237 O\n0.490664 0.068967 0.043651 O\n0.005046 0.034525 0.034355 O\n0.452770 0.745290 0.339784 O\n",
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"formula_full": "Fe16 H20 O34",
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}
]
}