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{
"id": "mp-1038936",
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{
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"structure_string": "Li4 P4 H16 C4 O12\n1.0\n4.685856 0.000000 0.000000\n0.000000 9.408199 0.000000\n0.000000 1.045599 9.565508\nLi P H C O\n4 4 16 4 12\ndirect\n0.101101 0.491340 0.639508 Li\n0.601101 0.508660 0.860492 Li\n0.898899 0.508660 0.360492 Li\n0.398899 0.491340 0.139508 Li\n0.101256 0.298024 0.922762 P\n0.601256 0.701976 0.577238 P\n0.898744 0.701976 0.077238 P\n0.398744 0.298024 0.422762 P\n0.679906 0.275937 0.024388 H\n0.179906 0.724063 0.475612 H\n0.320094 0.724063 0.975612 H\n0.820094 0.275937 0.524388 H\n0.018548 0.094912 0.796914 H\n0.518548 0.905088 0.703086 H\n0.981452 0.905088 0.203086 H\n0.481452 0.094912 0.296914 H\n0.367944 0.166678 0.765704 H\n0.867944 0.833322 0.734296 H\n0.632056 0.833322 0.234296 H\n0.132056 0.166678 0.265704 H\n0.288086 0.059203 0.926707 H\n0.788086 0.940797 0.573293 H\n0.711914 0.940797 0.073293 H\n0.211914 0.059203 0.426707 H\n0.204188 0.139844 0.845748 C\n0.704188 0.860156 0.654252 C\n0.795812 0.860156 0.154252 C\n0.295812 0.139844 0.345748 C\n0.883230 0.244860 0.045335 O\n0.383230 0.755140 0.454665 O\n0.116770 0.755140 0.954665 O\n0.616770 0.244860 0.545335 O\n0.369790 0.357282 0.988426 O\n0.869790 0.642718 0.511574 O\n0.630210 0.642718 0.011574 O\n0.130210 0.357282 0.488426 O\n0.951853 0.405420 0.816628 O\n0.451853 0.594580 0.683372 O\n0.048147 0.594580 0.183372 O\n0.548147 0.405420 0.316628 O\n",
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"formula_full": "Li4 P4 H16 C4 O12",
"formula_reduced": "LiPH4CO3",
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"energy": -238.45190047,
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},
{
"id": "mp-1219523",
"created_at": "2022-09-04T14:44:09.551637Z",
"structure_string": "Re1 Mo1 C2\n1.0\n5.065119 -1.551358 0.000000\n5.065119 1.551358 0.000000\n4.589965 0.000000 2.644686\nRe Mo C\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Re\n0.500000 0.500000 0.500000 Mo\n0.251354 0.251354 0.251354 C\n0.748646 0.748646 0.748646 C\n",
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"formula_full": "Re1 Mo1 C2",
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},
{
"id": "mp-1101462",
"created_at": "2022-09-04T14:44:09.530706Z",
"structure_string": "Nb8 Tl8 O24\n1.0\n3.824918 6.628371 0.000000\n-3.824918 6.628371 0.000000\n0.000000 4.428243 12.493377\nNb Tl O\n8 8 24\ndirect\n0.000673 0.000339 0.999549 Nb\n0.001258 0.500805 0.999342 Nb\n0.500554 0.500237 0.999568 Nb\n0.250802 0.750521 0.748966 Nb\n0.500237 0.500554 0.499568 Nb\n0.500805 0.001258 0.499342 Nb\n0.000339 0.000673 0.499549 Nb\n0.750521 0.250802 0.248966 Nb\n0.726926 0.781108 0.757387 Tl\n0.727010 0.234871 0.757636 Tl\n0.214981 0.269305 0.746445 Tl\n0.990667 0.494100 0.519030 Tl\n0.234871 0.727010 0.257636 Tl\n0.781108 0.726926 0.257387 Tl\n0.494100 0.990667 0.019030 Tl\n0.269305 0.214981 0.246445 Tl\n0.718841 0.591991 0.970448 O\n0.093148 0.965931 0.844615 O\n0.037279 0.904515 0.654198 O\n0.094779 0.218625 0.968194 O\n0.403701 0.907384 0.655394 O\n0.718790 0.218902 0.970296 O\n0.218625 0.094779 0.468194 O\n0.470098 0.593473 0.843302 O\n0.092744 0.596439 0.844486 O\n0.779660 0.279821 0.531151 O\n0.411966 0.279500 0.529273 O\n0.403984 0.533128 0.655580 O\n0.593473 0.470098 0.343302 O\n0.591991 0.718841 0.470448 O\n0.907384 0.403701 0.155394 O\n0.533128 0.403984 0.155580 O\n0.218902 0.718790 0.470296 O\n0.779726 0.909235 0.531358 O\n0.279821 0.779660 0.031151 O\n0.965931 0.093148 0.344615 O\n0.596439 0.092744 0.344486 O\n0.909235 0.779726 0.031358 O\n0.904515 0.037279 0.154198 O\n0.279500 0.411966 0.029273 O\n",
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"density_atomic": 0.06314241854331704,
"volume": 633.4885632003335,
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"formula_full": "Nb8 Tl8 O24",
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{
"id": "mp-570942",
"created_at": "2022-09-04T14:44:09.534237Z",
"structure_string": "La12 C12 Cl8\n1.0\n12.906242 0.000000 0.000000\n0.000000 6.991340 0.000000\n0.000000 1.984313 7.574234\nLa C Cl\n12 12 8\ndirect\n0.150199 0.136926 0.264340 La\n0.650199 0.363074 0.735660 La\n0.178756 0.868285 0.880997 La\n0.992269 0.624276 0.190393 La\n0.507731 0.124276 0.190393 La\n0.321244 0.368285 0.880997 La\n0.821244 0.131715 0.119003 La\n0.349801 0.636926 0.264340 La\n0.678756 0.631715 0.119003 La\n0.492269 0.875724 0.809607 La\n0.849801 0.863074 0.735660 La\n0.007731 0.375724 0.809607 La\n0.295836 0.023540 0.113907 C\n0.632039 0.025110 0.994786 C\n0.795836 0.476460 0.886093 C\n0.867961 0.525110 0.994786 C\n0.469962 0.528754 0.058731 C\n0.704164 0.976460 0.886093 C\n0.132039 0.474890 0.005214 C\n0.204164 0.523540 0.113907 C\n0.530038 0.471246 0.941269 C\n0.030038 0.028754 0.058731 C\n0.969962 0.971246 0.941269 C\n0.367961 0.974890 0.005214 C\n0.313837 0.768188 0.614310 Cl\n0.556980 0.737667 0.449855 Cl\n0.443020 0.262333 0.550145 Cl\n0.186163 0.268188 0.614310 Cl\n0.943020 0.237667 0.449855 Cl\n0.813837 0.731812 0.385690 Cl\n0.056980 0.762333 0.550145 Cl\n0.686163 0.231812 0.385690 Cl\n",
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"formula_full": "La12 C12 Cl8",
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{
"id": "mp-540330",
"created_at": "2022-09-04T14:44:09.580250Z",
"structure_string": "Li4 V2 P10 O30\n1.0\n13.462238 0.000000 0.000000\n0.000000 5.179313 0.000000\n0.000000 1.803462 8.654621\nLi V P O\n4 2 10 30\ndirect\n0.115803 0.060553 0.902141 Li\n0.615803 0.939447 0.097859 Li\n0.884197 0.939447 0.097859 Li\n0.384197 0.060553 0.902141 Li\n0.000000 0.500000 0.500000 V\n0.500000 0.500000 0.500000 V\n0.140860 0.000071 0.484285 P\n0.750000 0.455925 0.013711 P\n0.423059 0.341060 0.184453 P\n0.250000 0.544075 0.986289 P\n0.359140 0.000071 0.484285 P\n0.859140 0.999929 0.515715 P\n0.923059 0.658940 0.815547 P\n0.640860 0.999929 0.515715 P\n0.076941 0.341060 0.184453 P\n0.576941 0.658940 0.815547 P\n0.509913 0.509874 0.725119 O\n0.490087 0.490126 0.274881 O\n0.854734 0.860313 0.693870 O\n0.990087 0.509874 0.725119 O\n0.627075 0.292630 0.503875 O\n0.531735 0.808484 0.925631 O\n0.645266 0.860313 0.693870 O\n0.127075 0.707370 0.496125 O\n0.250000 0.807035 0.877946 O\n0.468265 0.191516 0.074369 O\n0.750000 0.712570 0.066537 O\n0.872925 0.292630 0.503875 O\n0.426706 0.143591 0.575419 O\n0.750000 0.947945 0.459265 O\n0.250000 0.287430 0.933463 O\n0.750000 0.192965 0.122054 O\n0.842919 0.446175 0.895528 O\n0.250000 0.052055 0.540735 O\n0.573294 0.856409 0.424581 O\n0.926706 0.856409 0.424581 O\n0.031735 0.191516 0.074369 O\n0.968265 0.808484 0.925631 O\n0.372925 0.707370 0.496125 O\n0.354734 0.139687 0.306130 O\n0.157081 0.553825 0.104472 O\n0.657081 0.446175 0.895528 O\n0.009913 0.490126 0.274881 O\n0.073294 0.143591 0.575419 O\n0.342919 0.553825 0.104472 O\n0.145266 0.139687 0.306130 O\n",
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"formula_full": "Li4 V2 P10 O30",
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{
"id": "mp-1222098",
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"structure_string": "Mn3 Cr8 Cu1 S16\n1.0\n11.758833 -3.561698 0.000000\n11.758833 3.561698 0.000000\n10.680011 0.000000 6.073979\nMn Cr Cu S\n3 8 1 16\ndirect\n0.562272 0.562272 0.562272 Mn\n0.437644 0.437644 0.437644 Mn\n0.937505 0.937505 0.937505 Mn\n0.748543 0.748543 0.748543 Cr\n0.250128 0.250128 0.250128 Cr\n0.997304 0.503246 0.503246 Cr\n0.496190 0.000756 0.000756 Cr\n0.503246 0.997304 0.503246 Cr\n0.000756 0.496190 0.000756 Cr\n0.503246 0.503246 0.997304 Cr\n0.000756 0.000756 0.496190 Cr\n0.062393 0.062393 0.062393 Cu\n0.129528 0.129528 0.129528 S\n0.629934 0.629934 0.629934 S\n0.396227 0.862160 0.862160 S\n0.900507 0.359827 0.359827 S\n0.862160 0.396227 0.862160 S\n0.359827 0.900507 0.359827 S\n0.862160 0.862160 0.396227 S\n0.359827 0.359827 0.900507 S\n0.370168 0.370168 0.370168 S\n0.869139 0.869139 0.869139 S\n0.099830 0.639883 0.639883 S\n0.598140 0.141403 0.141403 S\n0.639883 0.099830 0.639883 S\n0.141403 0.598140 0.141403 S\n0.639883 0.639883 0.099830 S\n0.141403 0.141403 0.598140 S\n",
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{
"id": "mp-553884",
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"structure_string": "Ba10 Si2 Br12 O8\n1.0\n7.756085 4.995054 0.000000\n-7.756085 4.995054 0.000000\n0.000000 3.109775 11.767820\nBa Si Br O\n10 2 12 8\ndirect\n0.566343 0.323744 0.983222 Ba\n0.790151 0.209849 0.250000 Ba\n0.912249 0.758105 0.136142 Ba\n0.087751 0.241895 0.863858 Ba\n0.323744 0.566343 0.483222 Ba\n0.241895 0.087751 0.363858 Ba\n0.209849 0.790151 0.750000 Ba\n0.433657 0.676256 0.016778 Ba\n0.758105 0.912249 0.636142 Ba\n0.676256 0.433657 0.516778 Ba\n0.575401 0.424599 0.250000 Si\n0.424599 0.575401 0.750000 Si\n0.755696 0.244304 0.750000 Br\n0.719733 0.018483 0.048867 Br\n0.848444 0.782882 0.866526 Br\n0.782882 0.848444 0.366526 Br\n0.981517 0.280267 0.451133 Br\n0.280267 0.981517 0.951133 Br\n0.151556 0.217118 0.133474 Br\n0.244304 0.755696 0.250000 Br\n0.500000 0.000000 0.500000 Br\n0.018483 0.719733 0.548867 Br\n0.217118 0.151556 0.633474 Br\n0.000000 0.500000 0.000000 Br\n0.243998 0.523699 0.714923 O\n0.555264 0.596083 0.634411 O\n0.523699 0.243998 0.214923 O\n0.596083 0.555264 0.134411 O\n0.444736 0.403917 0.365589 O\n0.756002 0.476301 0.285077 O\n0.403917 0.444736 0.865589 O\n0.476301 0.756002 0.785077 O\n",
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{
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"structure_string": "Li2 Cr1 Ni1 O4\n1.0\n2.939375 0.000000 0.000000\n0.000000 5.093436 0.000000\n0.000000 1.690541 4.811454\nLi Cr Ni O\n2 1 1 4\ndirect\n0.000000 0.000000 0.000000 Li\n0.500000 0.000000 0.500000 Li\n0.000000 0.500000 0.500000 Cr\n0.500000 0.500000 0.000000 Ni\n0.000000 0.280137 0.248189 O\n0.500000 0.267382 0.730698 O\n0.000000 0.719863 0.751811 O\n0.500000 0.732618 0.269302 O\n",
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