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{
"id": "mp-865188",
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"structure_string": "Mg1 H8 Cl2 O12\n1.0\n3.953183 5.676032 0.000000\n-3.953183 5.676032 0.000000\n0.000000 2.266349 5.556930\nMg H Cl O\n1 8 2 12\ndirect\n0.000000 0.000000 0.000000 Mg\n0.241337 0.042430 0.263297 H\n0.042430 0.241337 0.263297 H\n0.619482 0.281884 0.134727 H\n0.718116 0.380518 0.865273 H\n0.281884 0.619482 0.134727 H\n0.380518 0.718116 0.865273 H\n0.957570 0.758663 0.736703 H\n0.758663 0.957570 0.736703 H\n0.301923 0.301923 0.602748 Cl\n0.698077 0.698077 0.397252 Cl\n0.116186 0.116186 0.196163 O\n0.163123 0.163123 0.658760 O\n0.487914 0.186654 0.699310 O\n0.742730 0.257270 0.000000 O\n0.363903 0.363903 0.338098 O\n0.186654 0.487914 0.699310 O\n0.813346 0.512086 0.300690 O\n0.636097 0.636097 0.661902 O\n0.257270 0.742730 0.000000 O\n0.512086 0.813346 0.300690 O\n0.836877 0.836877 0.341240 O\n0.883814 0.883814 0.803837 O\n",
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{
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"structure_string": "Ni8 P8 O28\n1.0\n8.320367 0.000000 0.000000\n0.000000 6.988445 0.000000\n0.000000 3.645661 8.271848\nNi P O\n8 8 28\ndirect\n0.442588 0.305037 0.820706 Ni\n0.557412 0.694963 0.179294 Ni\n0.942588 0.694963 0.679294 Ni\n0.057412 0.305037 0.320706 Ni\n0.575640 0.769077 0.609304 Ni\n0.424360 0.230923 0.390696 Ni\n0.075640 0.230923 0.890696 Ni\n0.924360 0.769077 0.109304 Ni\n0.770580 0.059340 0.757064 P\n0.229420 0.940660 0.242936 P\n0.270580 0.940660 0.742936 P\n0.729420 0.059340 0.257064 P\n0.224985 0.528710 0.533993 P\n0.775015 0.471290 0.466007 P\n0.724985 0.471290 0.966007 P\n0.275015 0.528710 0.033993 P\n0.167124 0.749938 0.404101 O\n0.832876 0.250062 0.595899 O\n0.667124 0.250062 0.095899 O\n0.332876 0.749938 0.904101 O\n0.766831 0.623102 0.550147 O\n0.233169 0.376898 0.449853 O\n0.266831 0.376898 0.949853 O\n0.733169 0.623102 0.050147 O\n0.261897 0.121947 0.797664 O\n0.738103 0.878053 0.202336 O\n0.761897 0.878053 0.702336 O\n0.238103 0.121947 0.297664 O\n0.389469 0.550368 0.602301 O\n0.610531 0.449632 0.397699 O\n0.889469 0.449632 0.897699 O\n0.110531 0.550368 0.102301 O\n0.906648 0.022466 0.880084 O\n0.093352 0.977534 0.119916 O\n0.406648 0.977534 0.619916 O\n0.593352 0.022466 0.380084 O\n0.088787 0.477014 0.658671 O\n0.911213 0.522986 0.341329 O\n0.588787 0.522986 0.841329 O\n0.411213 0.477014 0.158671 O\n0.612045 0.114814 0.809157 O\n0.387955 0.885186 0.190843 O\n0.112045 0.885186 0.690843 O\n0.887955 0.114814 0.309157 O\n",
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"volume": 480.9784072049254,
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"formula_full": "Ni8 P8 O28",
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"updated_at": "2021-11-28T01:40:00.515000Z",
"spacegroup": 14
},
{
"id": "mp-977593",
"created_at": "2022-09-04T14:48:16.391621Z",
"structure_string": "Tm2 Cu1 Tc1\n1.0\n0.000000 3.373581 3.373581\n3.373581 0.000000 3.373581\n3.373581 3.373581 0.000000\nTm Cu Tc\n2 1 1\ndirect\n0.750000 0.750000 0.750000 Tm\n0.250000 0.250000 0.250000 Tm\n0.000000 0.000000 0.000000 Cu\n0.500000 0.500000 0.500000 Tc\n",
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"formula_full": "Tm2 Cu1 Tc1",
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"total_magnetization": 8e-05,
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"updated_at": "2021-11-28T01:40:00.506000Z",
"spacegroup": 225
},
{
"id": "mp-13109",
"created_at": "2022-09-04T14:48:31.676527Z",
"structure_string": "Sr2 Hf2 O6\n1.0\n-2.913550 2.918285 4.093266\n2.913550 -2.918285 4.093266\n2.913550 2.918285 -4.093266\nSr Hf O\n2 2 6\ndirect\n0.741162 0.250000 0.491162 Sr\n0.258838 0.750000 0.508838 Sr\n0.500000 0.500000 0.000000 Hf\n0.000000 0.000000 0.000000 Hf\n0.290538 0.290538 0.500000 O\n0.709462 0.209462 0.000000 O\n0.709462 0.709462 0.500000 O\n0.290538 0.790538 0.000000 O\n0.175148 0.250000 0.925148 O\n0.824852 0.750000 0.074852 O\n",
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"elements": [
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"formula_full": "Sr2 Hf2 O6",
"formula_reduced": "SrHfO3",
"formula_anonymous": "ABC3",
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"updated_at": "2021-11-28T01:40:00.468000Z",
"spacegroup": 74
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{
"id": "mp-23275",
"created_at": "2022-09-04T14:48:31.237958Z",
"structure_string": "Ti2 Cl6\n1.0\n6.545849 -3.056909 0.000000\n6.545849 3.056909 0.000000\n5.118274 0.000000 5.098638\nTi Cl\n2 6\ndirect\n0.666572 0.666572 0.666572 Ti\n0.333428 0.333428 0.333428 Ti\n0.925814 0.572652 0.278420 Cl\n0.278420 0.925814 0.572652 Cl\n0.427348 0.721580 0.074186 Cl\n0.721580 0.074186 0.427348 Cl\n0.074186 0.427348 0.721580 Cl\n0.572652 0.278420 0.925814 Cl\n",
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"elements": [
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"density": 2.510175119475106,
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"volume": 204.0481527352589,
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"formula_full": "Ti2 Cl6",
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"updated_at": "2021-11-28T01:40:00.435000Z",
"spacegroup": 148
},
{
"id": "mp-1041593",
"created_at": "2022-09-04T14:48:31.647429Z",
"structure_string": "Ca2 Cu4 O8\n1.0\n-3.109620 3.163470 4.230313\n3.109620 -3.163470 4.230313\n3.109620 3.163470 -4.230313\nCa Cu O\n2 4 8\ndirect\n0.000000 0.500000 0.500000 Ca\n0.500000 0.500000 0.000000 Ca\n0.141427 0.891427 0.250000 Cu\n0.858573 0.108573 0.750000 Cu\n0.500000 0.000000 0.000000 Cu\n0.500000 0.500000 0.500000 Cu\n0.720408 0.216814 0.996406 O\n0.721388 0.229127 0.492262 O\n0.720408 0.724002 0.503594 O\n0.236865 0.229127 0.007738 O\n0.763135 0.770873 0.992262 O\n0.278612 0.770873 0.507738 O\n0.279592 0.275998 0.496406 O\n0.279592 0.783186 0.003594 O\n",
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],
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"density": 4.612140437331137,
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"formula_full": "Ca2 Cu4 O8",
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{
"id": "mp-1196285",
"created_at": "2022-09-04T14:48:19.266179Z",
"structure_string": "S12 N24 O24\n1.0\n6.404986 0.000000 0.000000\n0.000000 12.257434 0.000000\n0.000000 1.813446 14.577210\nS N O\n12 24 24\ndirect\n0.601719 0.743398 0.523838 S\n0.101719 0.256602 0.976162 S\n0.398281 0.256602 0.476162 S\n0.898281 0.743398 0.023838 S\n0.433777 0.886685 0.369719 S\n0.933777 0.113315 0.130281 S\n0.566223 0.113315 0.630281 S\n0.066223 0.886685 0.869719 S\n0.416856 0.651578 0.371029 S\n0.916856 0.348422 0.128971 S\n0.583144 0.348422 0.628971 S\n0.083144 0.651578 0.871029 S\n0.579946 0.864643 0.462289 N\n0.079946 0.135357 0.037711 N\n0.420054 0.135357 0.537711 N\n0.920054 0.864643 0.962289 N\n0.421404 0.776969 0.316047 N\n0.921404 0.223031 0.183953 N\n0.578596 0.223031 0.683953 N\n0.078596 0.776969 0.816047 N\n0.568115 0.642261 0.461909 N\n0.068115 0.357739 0.038091 N\n0.431885 0.357739 0.538091 N\n0.931885 0.642261 0.961909 N\n0.097931 0.916868 0.606476 N\n0.597931 0.083132 0.893524 N\n0.902069 0.083132 0.393524 N\n0.402069 0.916868 0.106476 N\n0.115189 0.547190 0.609754 N\n0.615189 0.452810 0.890246 N\n0.884811 0.452810 0.390246 N\n0.384811 0.547190 0.109754 N\n0.896521 0.783239 0.273925 N\n0.396521 0.216761 0.226075 N\n0.103479 0.216761 0.726075 N\n0.603479 0.783239 0.773925 N\n0.425694 0.738817 0.586470 O\n0.925694 0.261183 0.913530 O\n0.574306 0.261183 0.413530 O\n0.074306 0.738817 0.086470 O\n0.809710 0.734903 0.559067 O\n0.309710 0.265097 0.940933 O\n0.190290 0.265097 0.440933 O\n0.690290 0.734903 0.059067 O\n0.225679 0.902148 0.404733 O\n0.725679 0.097852 0.095267 O\n0.774321 0.097852 0.595267 O\n0.274321 0.902148 0.904733 O\n0.530766 0.971874 0.308811 O\n0.030766 0.028126 0.191189 O\n0.469234 0.028126 0.691189 O\n0.969234 0.971874 0.808811 O\n0.205444 0.634482 0.405540 O\n0.705444 0.365518 0.094460 O\n0.794556 0.365518 0.594460 O\n0.294556 0.634482 0.905540 O\n0.499493 0.579455 0.310311 O\n0.999493 0.420545 0.189689 O\n0.500507 0.420545 0.689689 O\n0.000507 0.579455 0.810311 O\n",
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"formula_full": "S12 N24 O24",
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{
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"structure_string": "Eu2 Mg1 Ga3\n1.0\n2.354877 5.471975 0.000000\n-2.354877 5.471975 0.000000\n0.000000 5.276825 5.543341\nEu Mg Ga\n2 1 3\ndirect\n0.953300 0.953300 0.798477 Eu\n0.045785 0.045785 0.201664 Eu\n0.336237 0.336237 0.597836 Mg\n0.669248 0.669248 0.397725 Ga\n0.654176 0.654176 0.788965 Ga\n0.341253 0.341253 0.215334 Ga\n",
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"formula_full": "Eu2 Mg1 Ga3",
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{
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"structure_string": "Nd1 Eu2 Sb1 O6\n1.0\n-0.000000 -4.283143 -4.283143\n4.283143 0.000000 -4.283143\n4.283143 -4.283143 -0.000000\nNd Eu Sb O\n1 2 1 6\ndirect\n0.000000 -0.000000 0.000000 Nd\n0.250000 0.250000 0.250000 Eu\n0.750000 0.750000 0.750000 Eu\n0.500000 0.500000 0.500000 Sb\n0.732668 0.267332 0.267332 O\n0.267332 0.732668 0.732668 O\n0.732668 0.267332 0.732668 O\n0.267332 0.732668 0.267332 O\n0.732668 0.732668 0.267332 O\n0.267332 0.267332 0.732668 O\n",
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{
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"structure_string": "Li10 Mn4 P4 C4 O28\n1.0\n6.442349 0.000000 0.000000\n0.000000 8.513575 0.000000\n0.000000 0.686564 10.067658\nLi Mn P C O\n10 4 4 4 28\ndirect\n0.750000 0.902985 0.617136 Li\n0.979902 0.752294 0.880742 Li\n0.520098 0.752294 0.880742 Li\n0.979306 0.738323 0.364042 Li\n0.520694 0.738323 0.364042 Li\n0.479306 0.261677 0.635958 Li\n0.020694 0.261677 0.635958 Li\n0.479902 0.247706 0.119258 Li\n0.020098 0.247706 0.119258 Li\n0.250000 0.097015 0.382864 Li\n0.250000 0.661345 0.607366 Mn\n0.250000 0.658810 0.101377 Mn\n0.750000 0.341190 0.898623 Mn\n0.750000 0.338655 0.392634 Mn\n0.750000 0.585746 0.638877 P\n0.750000 0.581611 0.136748 P\n0.250000 0.418389 0.863252 P\n0.250000 0.414254 0.361123 P\n0.250000 0.964187 0.639448 C\n0.250000 0.953517 0.146293 C\n0.750000 0.046483 0.853707 C\n0.750000 0.035813 0.360552 C\n0.250000 0.924090 0.516846 O\n0.750000 0.903851 0.814836 O\n0.250000 0.919830 0.025545 O\n0.250000 0.848010 0.732769 O\n0.750000 0.892829 0.331776 O\n0.250000 0.834988 0.240120 O\n0.936276 0.688036 0.585571 O\n0.563724 0.688036 0.585571 O\n0.940108 0.673580 0.079287 O\n0.559892 0.673580 0.079287 O\n0.250000 0.591464 0.905190 O\n0.750000 0.570216 0.792966 O\n0.250000 0.580661 0.413689 O\n0.750000 0.572777 0.291862 O\n0.250000 0.427223 0.708138 O\n0.750000 0.419339 0.586311 O\n0.250000 0.429784 0.207034 O\n0.750000 0.408536 0.094810 O\n0.059892 0.326420 0.920713 O\n0.440108 0.326420 0.920713 O\n0.436276 0.311964 0.414429 O\n0.063724 0.311964 0.414429 O\n0.750000 0.165012 0.759880 O\n0.250000 0.107171 0.668224 O\n0.750000 0.151990 0.267231 O\n0.750000 0.080170 0.974455 O\n0.250000 0.096149 0.185164 O\n0.750000 0.075910 0.483154 O\n",
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"formula_full": "Li10 Mn4 P4 C4 O28",
"formula_reduced": "Li5Mn2P2(CO7)2",
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"updated_at": "2021-11-28T01:40:00.311000Z",
"spacegroup": 11
},
{
"id": "mp-1214290",
"created_at": "2022-09-04T14:48:16.346886Z",
"structure_string": "Cs12 Pr4 Mo12 O48\n1.0\n6.549472 0.000000 0.000000\n0.000000 9.557229 0.000000\n0.000000 0.000000 26.509518\nCs Pr Mo O\n12 4 12 48\ndirect\n0.250000 0.524728 0.092169 Cs\n0.750000 0.475272 0.907831 Cs\n0.750000 0.975272 0.592169 Cs\n0.250000 0.024728 0.407831 Cs\n0.250000 0.603902 0.679941 Cs\n0.750000 0.396098 0.320059 Cs\n0.750000 0.896098 0.179941 Cs\n0.250000 0.103902 0.820059 Cs\n0.250000 0.688434 0.258996 Cs\n0.750000 0.311566 0.741004 Cs\n0.750000 0.811566 0.758996 Cs\n0.250000 0.188434 0.241004 Cs\n0.250000 0.818454 0.959283 Pr\n0.750000 0.181546 0.040717 Pr\n0.750000 0.681546 0.459283 Pr\n0.250000 0.318454 0.540717 Pr\n0.250000 0.615026 0.825521 Mo\n0.750000 0.384974 0.174479 Mo\n0.750000 0.884974 0.325521 Mo\n0.250000 0.115026 0.674479 Mo\n0.250000 0.753618 0.524333 Mo\n0.750000 0.246382 0.475667 Mo\n0.750000 0.746382 0.024333 Mo\n0.250000 0.253618 0.975667 Mo\n0.250000 0.980212 0.099747 Mo\n0.750000 0.019788 0.900253 Mo\n0.750000 0.519788 0.599747 Mo\n0.250000 0.480212 0.400253 Mo\n0.250000 0.778712 0.792270 O\n0.750000 0.221288 0.207730 O\n0.750000 0.721288 0.292270 O\n0.250000 0.278712 0.707730 O\n0.250000 0.841808 0.054015 O\n0.750000 0.158192 0.945985 O\n0.750000 0.658192 0.554015 O\n0.250000 0.341808 0.445985 O\n0.250000 0.646232 0.893397 O\n0.750000 0.353768 0.106603 O\n0.750000 0.853768 0.393397 O\n0.250000 0.146232 0.606603 O\n0.250000 0.801497 0.588478 O\n0.750000 0.198503 0.411522 O\n0.750000 0.698503 0.088478 O\n0.250000 0.301497 0.911522 O\n0.527529 0.677223 0.992411 O\n0.472471 0.322777 0.007589 O\n0.472471 0.822777 0.492411 O\n0.027529 0.322777 0.007589 O\n0.527529 0.177223 0.507589 O\n0.972471 0.677223 0.992411 O\n0.972471 0.177223 0.507589 O\n0.027529 0.822777 0.492411 O\n0.250000 0.565520 0.518570 O\n0.750000 0.434480 0.481430 O\n0.750000 0.934480 0.018570 O\n0.250000 0.065520 0.981430 O\n0.522253 0.914659 0.905563 O\n0.477747 0.085341 0.094437 O\n0.477747 0.585341 0.405563 O\n0.022253 0.085341 0.094437 O\n0.522253 0.414659 0.594437 O\n0.977747 0.914659 0.905563 O\n0.977747 0.414659 0.594437 O\n0.022253 0.585341 0.405563 O\n0.024819 0.521645 0.806649 O\n0.975181 0.478355 0.193351 O\n0.975181 0.978355 0.306649 O\n0.524819 0.478355 0.193351 O\n0.024819 0.021645 0.693351 O\n0.475181 0.521645 0.806649 O\n0.475181 0.021645 0.693351 O\n0.524819 0.978355 0.306649 O\n0.250000 0.903832 0.161312 O\n0.750000 0.096168 0.838688 O\n0.750000 0.596168 0.661312 O\n0.250000 0.403832 0.338688 O\n",
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],
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"volume": 1659.3580762687634,
"volume_molar": 13.148536719122776,
"formula_full": "Cs12 Pr4 Mo12 O48",
"formula_reduced": "Cs3Pr(MoO4)3",
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"energy": -581.05286556,
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"spacegroup": 62
},
{
"id": "mp-1177915",
"created_at": "2022-09-04T14:48:31.293917Z",
"structure_string": "Li4 Mn6 P10 O36\n1.0\n0.000000 4.868154 0.000000\n-12.517676 2.434078 -0.137065\n-0.642297 0.000000 12.564312\nLi Mn P O\n4 6 10 36\ndirect\n0.511290 0.687825 0.864736 Li\n0.800885 0.687825 0.364736 Li\n0.199115 0.312175 0.635264 Li\n0.488710 0.312175 0.135264 Li\n0.170254 0.603643 0.620270 Mn\n0.226103 0.603643 0.120270 Mn\n0.773897 0.396357 0.879730 Mn\n0.829746 0.396357 0.379730 Mn\n0.500000 0.000000 0.500000 Mn\n0.500000 0.000000 0.000000 Mn\n0.066543 0.863733 0.587680 P\n0.069725 0.863733 0.087680 P\n0.157260 0.549659 0.872188 P\n0.293080 0.549659 0.372188 P\n0.706920 0.450341 0.627812 P\n0.842740 0.450341 0.127812 P\n0.930275 0.136267 0.912320 P\n0.933457 0.136267 0.412320 P\n0.735280 0.000000 0.750000 P\n0.264720 0.000000 0.250000 P\n0.613666 0.938055 0.836177 O\n0.223077 0.911825 0.997291 O\n0.448280 0.938055 0.336177 O\n0.996523 0.924550 0.695406 O\n0.865099 0.911825 0.497291 O\n0.078927 0.924550 0.195406 O\n0.367970 0.869613 0.560018 O\n0.762417 0.869613 0.060018 O\n0.022672 0.750576 0.619025 O\n0.226751 0.750576 0.119025 O\n0.230266 0.618495 0.964105 O\n0.234648 0.616737 0.773850 O\n0.151239 0.618495 0.464105 O\n0.148615 0.616737 0.273850 O\n0.755093 0.565255 0.623833 O\n0.835695 0.546900 0.874362 O\n0.679652 0.565255 0.123833 O\n0.617405 0.546900 0.374362 O\n0.382595 0.453100 0.625638 O\n0.320348 0.434745 0.876167 O\n0.164305 0.453100 0.125638 O\n0.244907 0.434745 0.376167 O\n0.851385 0.383263 0.726150 O\n0.848761 0.381505 0.535895 O\n0.765352 0.383263 0.226150 O\n0.769734 0.381505 0.035895 O\n0.773249 0.249424 0.880975 O\n0.977328 0.249424 0.380975 O\n0.237583 0.130387 0.939982 O\n0.632030 0.130387 0.439982 O\n0.921073 0.075450 0.804594 O\n0.134901 0.088175 0.502709 O\n0.003477 0.075450 0.304594 O\n0.551720 0.061945 0.663823 O\n0.776923 0.088175 0.002709 O\n0.386334 0.061945 0.163823 O\n",
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"formula_full": "Li4 Mn6 P10 O36",
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"spacegroup": 15
}
]
}