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{
"id": "mp-1210546",
"created_at": "2022-09-04T14:39:07.528774Z",
"structure_string": "Mo4 S4 Cl4\n1.0\n0.000000 4.902285 4.902285\n4.902285 0.000000 4.902285\n4.902285 4.902285 0.000000\nMo S Cl\n4 4 4\ndirect\n0.350955 0.350955 0.350955 Mo\n0.350955 0.350955 0.947135 Mo\n0.350955 0.947135 0.350955 Mo\n0.947135 0.350955 0.350955 Mo\n0.116078 0.116078 0.116078 S\n0.116078 0.116078 0.651767 S\n0.116078 0.651767 0.116078 S\n0.651767 0.116078 0.116078 S\n0.617974 0.617974 0.617974 Cl\n0.617974 0.617974 0.146077 Cl\n0.617974 0.146077 0.617974 Cl\n0.146077 0.617974 0.617974 Cl\n",
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{
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"structure_string": "Y2 Mn4 O8\n1.0\n-2.871669 2.871669 4.931077\n2.871669 -2.871669 4.931077\n2.871669 2.871669 -4.931077\nY Mn O\n2 4 8\ndirect\n0.000000 0.000000 0.000000 Y\n0.750000 0.250000 0.500000 Y\n0.375000 0.125000 0.750000 Mn\n0.375000 0.625000 0.250000 Mn\n0.875000 0.625000 0.250000 Mn\n0.375000 0.625000 0.750000 Mn\n0.153251 0.601591 0.856719 O\n0.744873 0.296532 0.143281 O\n0.596749 0.648409 0.643281 O\n0.005127 0.953468 0.356719 O\n0.351591 0.994873 0.948340 O\n0.046532 0.403251 0.051660 O\n0.703468 0.846749 0.448340 O\n0.398409 0.255127 0.551660 O\n",
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},
{
"id": "mp-17677",
"created_at": "2022-09-04T14:39:07.541669Z",
"structure_string": "Nb9 P1 O25\n1.0\n-7.963127 7.963127 1.938828\n7.963127 -7.963127 1.938828\n7.963127 7.963127 -1.938828\nNb P O\n9 1 25\ndirect\n0.891765 0.675422 0.558075 Nb\n0.117348 0.333691 0.441925 Nb\n0.666309 0.108235 0.783657 Nb\n0.116987 0.789634 0.891951 Nb\n0.774964 0.883013 0.672647 Nb\n0.210366 0.102317 0.327353 Nb\n0.897683 0.225036 0.108049 Nb\n0.000000 0.000000 0.000000 Nb\n0.324578 0.882652 0.216343 Nb\n0.750000 0.250000 0.500000 P\n0.345175 0.145333 0.510614 O\n0.165439 0.654825 0.800158 O\n0.854667 0.365282 0.199842 O\n0.634718 0.834561 0.489386 O\n0.480303 0.969532 0.385073 O\n0.904770 0.519697 0.489229 O\n0.030468 0.415541 0.510771 O\n0.584459 0.095230 0.614927 O\n0.266757 0.976733 0.267844 O\n0.001087 0.733243 0.709976 O\n0.500000 0.500000 0.000000 O\n0.622712 0.257932 0.860925 O\n0.238213 0.377288 0.635220 O\n0.742068 0.602993 0.364780 O\n0.397007 0.761787 0.139075 O\n0.948602 0.117737 0.061897 O\n0.113295 0.051398 0.169135 O\n0.882263 0.944159 0.830865 O\n0.055841 0.886705 0.938103 O\n0.798989 0.193563 0.954899 O\n0.155910 0.201011 0.394574 O\n0.806437 0.761336 0.605426 O\n0.238664 0.844090 0.045101 O\n0.708889 0.998913 0.732156 O\n0.023267 0.291111 0.290024 O\n",
"nsites": 35,
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"elements": [
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],
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"density": 4.278573293726654,
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},
{
"id": "mp-22959",
"created_at": "2022-09-04T14:39:07.544954Z",
"structure_string": "Ag4 Cl4 O8\n1.0\n6.129461 0.000000 0.000000\n0.000000 6.282525 0.000000\n0.000000 0.000000 7.070052\nAg Cl O\n4 4 8\ndirect\n0.500000 0.250000 0.108877 Ag\n0.000000 0.250000 0.891123 Ag\n0.500000 0.750000 0.891123 Ag\n0.000000 0.750000 0.108877 Ag\n0.000000 0.750000 0.647351 Cl\n0.000000 0.250000 0.352649 Cl\n0.500000 0.750000 0.352649 Cl\n0.500000 0.250000 0.647351 Cl\n0.651149 0.393452 0.779949 O\n0.151149 0.106548 0.220051 O\n0.848851 0.393452 0.220051 O\n0.348851 0.106548 0.779949 O\n0.348851 0.606548 0.220051 O\n0.651149 0.893452 0.220051 O\n0.151149 0.606548 0.779949 O\n0.848851 0.893452 0.779949 O\n",
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"density": 4.277218446917697,
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"volume": 272.25704066258913,
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"formula_full": "Ag4 Cl4 O8",
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"spacegroup": 54
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{
"id": "mp-1192067",
"created_at": "2022-09-04T14:39:07.355856Z",
"structure_string": "Tl4 Pd2 C8 N8\n1.0\n6.240177 0.000000 -1.649683\n0.000000 7.893724 0.000000\n-0.041240 0.000000 9.796165\nTl Pd C N\n4 2 8 8\ndirect\n0.275407 0.647128 0.582556 Tl\n0.775407 0.852872 0.082556 Tl\n0.724593 0.352872 0.417444 Tl\n0.224593 0.147128 0.917444 Tl\n0.500000 0.000000 0.500000 Pd\n0.000000 0.500000 0.000000 Pd\n0.300140 0.158437 0.560393 C\n0.800140 0.341563 0.060393 C\n0.699860 0.841563 0.439607 C\n0.199860 0.658437 0.939607 C\n0.312446 0.001942 0.303115 C\n0.812446 0.498058 0.803115 C\n0.687554 0.998058 0.696885 C\n0.187554 0.501942 0.196885 C\n0.184955 0.253258 0.597086 N\n0.684955 0.246742 0.097086 N\n0.815045 0.746741 0.402914 N\n0.315045 0.753259 0.902914 N\n0.202371 0.002554 0.187067 N\n0.702371 0.497446 0.687067 N\n0.797629 0.997446 0.812933 N\n0.297629 0.502554 0.312933 N\n",
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},
{
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"created_at": "2022-09-04T14:39:07.362363Z",
"structure_string": "Dy4 Ga18 Ru6\n1.0\n3.793914 -6.446143 0.000000\n3.793914 6.446143 0.000000\n0.000000 0.000000 9.727566\nDy Ga Ru\n4 18 6\ndirect\n0.324284 0.002167 0.750000 Dy\n0.675716 0.997833 0.250000 Dy\n0.002167 0.324284 0.750000 Dy\n0.997833 0.675716 0.250000 Dy\n0.866735 0.866735 0.750000 Ga\n0.133265 0.133265 0.250000 Ga\n0.662320 0.662320 0.438665 Ga\n0.337680 0.337680 0.938665 Ga\n0.662320 0.662320 0.061335 Ga\n0.337680 0.337680 0.561335 Ga\n0.444433 0.659769 0.750000 Ga\n0.555567 0.340231 0.250000 Ga\n0.659769 0.444433 0.750000 Ga\n0.340231 0.555567 0.250000 Ga\n0.009415 0.338193 0.077266 Ga\n0.990585 0.661807 0.577266 Ga\n0.338193 0.009415 0.422734 Ga\n0.661807 0.990585 0.922734 Ga\n0.990585 0.661807 0.922734 Ga\n0.009415 0.338193 0.422734 Ga\n0.661807 0.990585 0.577266 Ga\n0.338193 0.009415 0.077266 Ga\n0.000000 0.000000 0.500000 Ru\n0.000000 0.000000 0.000000 Ru\n0.676320 0.323680 0.500000 Ru\n0.323680 0.676320 0.000000 Ru\n0.323680 0.676320 0.500000 Ru\n0.676320 0.323680 0.000000 Ru\n",
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"formula_full": "Dy4 Ga18 Ru6",
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{
"id": "mp-1221322",
"created_at": "2022-09-04T14:39:07.364807Z",
"structure_string": "Na8 P8 H20 N8 O22\n1.0\n8.269148 -0.021360 2.076324\n0.125364 8.549749 1.032127\n0.011801 -0.039302 10.306253\nNa P H N O\n8 8 20 8 22\ndirect\n0.165001 0.627549 0.056732 Na\n0.834999 0.372451 0.943268 Na\n0.952408 0.679786 0.411372 Na\n0.047592 0.320214 0.588628 Na\n0.470572 0.382340 0.893965 Na\n0.529428 0.617660 0.106035 Na\n0.903711 0.074448 0.397232 Na\n0.096289 0.925552 0.602768 Na\n0.276267 0.267530 0.237451 P\n0.723733 0.732470 0.762549 P\n0.635774 0.906212 0.260745 P\n0.364226 0.093788 0.739255 P\n0.282375 0.911633 0.248746 P\n0.717625 0.088367 0.751254 P\n0.618496 0.260135 0.270172 P\n0.381504 0.739865 0.729828 P\n0.001786 0.429298 0.265027 H\n0.998214 0.570702 0.734973 H\n0.852535 0.498388 0.212691 H\n0.147465 0.501612 0.787309 H\n0.671999 0.109919 0.093079 H\n0.328001 0.890081 0.906921 H\n0.378675 0.212624 0.426937 H\n0.621325 0.787376 0.573063 H\n0.875409 0.815084 0.043460 H\n0.124591 0.184916 0.956540 H\n0.003461 0.891147 0.917264 H\n0.996539 0.108853 0.082736 H\n0.324344 0.105778 0.067196 H\n0.675656 0.894222 0.932804 H\n0.753317 0.388912 0.473422 H\n0.246683 0.611088 0.526578 H\n0.401406 0.850427 0.429001 H\n0.598594 0.149573 0.570999 H\n0.710438 0.513128 0.577878 H\n0.289562 0.486872 0.422122 H\n0.435556 0.886256 0.327408 N\n0.564444 0.113744 0.672592 N\n0.298456 0.095878 0.170007 N\n0.701544 0.904122 0.829993 N\n0.414854 0.270192 0.331159 N\n0.585146 0.729808 0.668841 N\n0.668691 0.095608 0.193711 N\n0.331309 0.904392 0.806289 N\n0.989460 0.806997 0.989922 O\n0.010540 0.193003 0.010078 O\n0.956422 0.527585 0.227472 O\n0.043578 0.472415 0.772528 O\n0.112427 0.272990 0.336939 O\n0.887573 0.727010 0.663061 O\n0.720573 0.871052 0.374130 O\n0.279427 0.128948 0.625870 O\n0.689098 0.246073 0.392365 O\n0.310902 0.753927 0.607635 O\n0.127760 0.899184 0.360601 O\n0.872240 0.100816 0.639399 O\n0.801087 0.457086 0.524746 O\n0.198913 0.542914 0.475254 O\n0.671643 0.395640 0.162393 O\n0.328357 0.604360 0.837607 O\n0.684663 0.815995 0.138328 O\n0.315337 0.184005 0.861672 O\n0.319528 0.396369 0.121841 O\n0.680472 0.603631 0.878159 O\n0.306504 0.805292 0.137892 O\n0.693496 0.194708 0.862108 O\n",
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"formula_full": "Na8 P8 H20 N8 O22",
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},
{
"id": "mp-758946",
"created_at": "2022-09-04T14:39:07.369057Z",
"structure_string": "Fe2 O3 F1\n1.0\n3.203316 -3.452757 0.000000\n3.203316 3.452757 0.000000\n0.000000 0.000000 3.014676\nFe O F\n2 3 1\ndirect\n0.982004 0.017996 0.000000 Fe\n0.519439 0.480561 0.500000 Fe\n0.807582 0.192418 0.500000 O\n0.307722 0.307101 0.000000 O\n0.692899 0.692278 0.000000 O\n0.190353 0.809647 0.500000 F\n",
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{
"id": "mp-1223365",
"created_at": "2022-09-04T14:39:07.370826Z",
"structure_string": "La4 Cu2 Rh2 O12\n1.0\n5.847341 0.000000 0.000000\n0.000000 5.614475 0.000000\n0.000000 5.584060 7.806693\nLa Cu Rh O\n4 2 2 12\ndirect\n0.938095 0.763498 0.750339 La\n0.438095 0.236502 0.749661 La\n0.061905 0.236502 0.249661 La\n0.561905 0.763498 0.250339 La\n0.000000 0.500000 0.500000 Cu\n0.500000 0.500000 0.000000 Cu\n0.000000 0.000000 0.000000 Rh\n0.500000 0.000000 0.500000 Rh\n0.790499 0.859738 0.449541 O\n0.290499 0.140262 0.050459 O\n0.195026 0.752594 0.951371 O\n0.695026 0.247406 0.548629 O\n0.209501 0.140262 0.550459 O\n0.709501 0.859738 0.949541 O\n0.804974 0.247406 0.048629 O\n0.304974 0.752594 0.451371 O\n0.528668 0.652038 0.752178 O\n0.028668 0.347962 0.747822 O\n0.471332 0.347962 0.247822 O\n0.971332 0.652038 0.252178 O\n",
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{
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"structure_string": "Li16 Ge4 S16\n1.0\n6.191282 0.000000 0.000000\n0.000000 7.813320 0.000000\n0.000000 0.000000 14.167900\nLi Ge S\n16 4 16\ndirect\n0.190167 0.249755 0.573574 Li\n0.309833 0.750245 0.073574 Li\n0.809833 0.749755 0.926426 Li\n0.690167 0.250245 0.426426 Li\n0.808642 0.249846 0.928038 Li\n0.691358 0.750154 0.428038 Li\n0.191358 0.749846 0.571962 Li\n0.308642 0.250154 0.071962 Li\n0.371390 0.001225 0.837589 Li\n0.128610 0.998775 0.337589 Li\n0.628610 0.501225 0.662411 Li\n0.871390 0.498775 0.162411 Li\n0.023080 0.764606 0.748184 Li\n0.476920 0.235394 0.248184 Li\n0.976920 0.264606 0.751816 Li\n0.523080 0.735394 0.251816 Li\n0.649000 0.999047 0.660872 Ge\n0.851000 0.000953 0.160872 Ge\n0.351000 0.499047 0.839128 Ge\n0.149000 0.500953 0.339128 Ge\n0.769832 0.000554 0.811733 S\n0.730168 0.999446 0.311733 S\n0.230168 0.500554 0.688267 S\n0.269832 0.499446 0.188267 S\n0.289104 0.999457 0.664228 S\n0.210896 0.000543 0.164228 S\n0.710896 0.499457 0.835772 S\n0.789104 0.500543 0.335772 S\n0.783098 0.763908 0.593632 S\n0.716902 0.236092 0.093632 S\n0.216902 0.263908 0.906368 S\n0.283098 0.736092 0.406368 S\n0.219976 0.735936 0.906392 S\n0.280024 0.264064 0.406392 S\n0.780024 0.235936 0.593608 S\n0.719976 0.764064 0.093608 S\n",
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"elements": [
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"formula_full": "Li16 Ge4 S16",
"formula_reduced": "Li4GeS4",
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"updated_at": "2021-11-28T01:34:23.480000Z",
"spacegroup": 19
},
{
"id": "mp-1047405",
"created_at": "2022-09-04T14:39:07.389209Z",
"structure_string": "Mg2 Te1 W1 O6\n1.0\n-5.608035 0.000000 0.000000\n1.672152 5.404686 0.000000\n-0.025714 -2.416739 -5.417464\nMg Te W O\n2 1 1 6\ndirect\n0.582502 0.102498 0.250786 Mg\n0.034402 0.742699 0.345152 Mg\n0.348525 0.396199 0.803587 Te\n0.043539 0.029088 0.007746 W\n0.403137 0.285738 0.078761 O\n0.803045 0.862672 0.177538 O\n0.913739 0.815955 0.686222 O\n0.927382 0.333600 0.193926 O\n0.236573 0.821447 0.065754 O\n0.380916 0.080282 0.528502 O\n",
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"density_atomic": 0.0609007699113157,
"volume": 164.2015366072071,
"volume_molar": 9.88844766456894,
"formula_full": "Mg2 Te1 W1 O6",
"formula_reduced": "Mg2TeWO6",
"formula_anonymous": "ABC2D6",
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"updated_at": "2021-11-28T01:34:33.837000Z",
"spacegroup": 1
},
{
"id": "mp-39387",
"created_at": "2022-09-04T14:39:06.498898Z",
"structure_string": "Sr2 Li2 Ta4 O12 F2\n1.0\n-3.710337 3.763242 5.267826\n3.710337 -3.763242 5.267826\n3.710337 3.763242 -5.267826\nSr Li Ta O F\n2 2 4 12 2\ndirect\n0.000000 0.500000 0.500000 Sr\n0.500000 0.500000 0.000000 Sr\n0.500000 0.000000 0.000000 Li\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.500000 Ta\n0.000000 0.000000 0.000000 Ta\n0.000000 0.500000 0.000000 Ta\n0.500000 0.000000 0.500000 Ta\n0.063512 0.930541 0.745370 O\n0.071113 0.321113 0.750000 O\n0.063512 0.318142 0.132971 O\n0.685171 0.930541 0.367029 O\n0.936488 0.069459 0.254630 O\n0.688605 0.938605 0.750000 O\n0.928887 0.678887 0.250000 O\n0.685171 0.318142 0.754630 O\n0.936488 0.681858 0.867029 O\n0.314829 0.069459 0.632971 O\n0.314829 0.681858 0.245370 O\n0.311395 0.061395 0.250000 O\n0.600630 0.350630 0.250000 F\n0.399370 0.649370 0.750000 F\n",
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"elements": [
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"formula_full": "Sr2 Li2 Ta4 O12 F2",
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"updated_at": "2021-11-28T01:34:26.934000Z",
"spacegroup": 74
}
]
}