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{
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{
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"structure_string": "Ca10 Ta2 Ti6 Al2 Si10 O50\n1.0\n5.490079 0.000000 0.000000\n1.740205 6.920882 0.000000\n1.881386 2.021485 25.035479\nCa Ta Ti Al Si O\n10 2 6 2 10 50\ndirect\n0.845499 0.888615 0.666358 Ca\n0.246969 0.688750 0.467799 Ca\n0.641589 0.512311 0.266962 Ca\n0.039732 0.313723 0.065265 Ca\n0.753031 0.311250 0.532201 Ca\n0.438610 0.117789 0.865682 Ca\n0.154501 0.111385 0.333642 Ca\n0.561390 0.882211 0.134318 Ca\n0.960268 0.686277 0.934735 Ca\n0.358411 0.487689 0.733038 Ca\n0.297726 0.101441 0.599605 Ta\n0.702274 0.898559 0.400395 Ta\n0.102515 0.698260 0.200774 Ti\n0.100349 0.200279 0.199019 Ti\n0.500000 0.500000 0.000000 Ti\n0.500000 0.000000 0.000000 Ti\n0.897485 0.301740 0.799226 Ti\n0.899651 0.799721 0.800981 Ti\n0.300595 0.599368 0.600628 Al\n0.699405 0.400632 0.399372 Al\n0.847694 0.421468 0.663499 Si\n0.247575 0.223636 0.462148 Si\n0.652875 0.015601 0.262870 Si\n0.752425 0.776364 0.537852 Si\n0.053359 0.812466 0.064201 Si\n0.152306 0.578532 0.336501 Si\n0.452897 0.612654 0.864140 Si\n0.547103 0.387346 0.135860 Si\n0.946641 0.187534 0.935799 Si\n0.347125 0.984399 0.737130 Si\n0.026309 0.636028 0.551631 O\n0.941540 0.240206 0.623314 O\n0.203788 0.858191 0.612850 O\n0.426793 0.438324 0.350642 O\n0.196326 0.125137 0.523394 O\n0.064136 0.546955 0.661693 O\n0.341526 0.040291 0.423136 O\n0.535365 0.652710 0.538605 O\n0.403504 0.079496 0.676089 O\n0.602208 0.658010 0.412979 O\n0.821446 0.241078 0.149719 O\n0.397792 0.341990 0.587021 O\n0.596496 0.920504 0.323911 O\n0.464635 0.347290 0.461395 O\n0.741718 0.838172 0.223033 O\n0.658474 0.959709 0.576864 O\n0.935864 0.453045 0.338307 O\n0.803674 0.874863 0.476606 O\n0.002582 0.463100 0.213560 O\n0.221442 0.043037 0.950077 O\n0.573207 0.561676 0.649358 O\n0.796212 0.141809 0.387150 O\n0.000866 0.716822 0.124822 O\n0.863198 0.146298 0.262555 O\n0.141740 0.637231 0.023188 O\n0.058460 0.759794 0.376686 O\n0.337413 0.254993 0.136976 O\n0.200335 0.677939 0.275680 O\n0.404802 0.263238 0.014085 O\n0.620745 0.838586 0.750780 O\n0.973691 0.363972 0.448369 O\n0.197630 0.936121 0.186541 O\n0.398909 0.515604 0.924617 O\n0.262390 0.945627 0.062606 O\n0.540529 0.438181 0.823017 O\n0.459471 0.561819 0.176983 O\n0.737610 0.054373 0.937394 O\n0.601091 0.484396 0.075383 O\n0.802370 0.063879 0.813459 O\n0.379255 0.161414 0.249220 O\n0.595198 0.736762 0.985915 O\n0.799665 0.322061 0.724320 O\n0.662587 0.745007 0.863024 O\n0.858260 0.362769 0.976812 O\n0.136802 0.853702 0.737445 O\n0.999134 0.283178 0.875178 O\n0.778558 0.956963 0.049923 O\n0.997418 0.536900 0.786440 O\n0.258282 0.161828 0.776967 O\n0.178554 0.758922 0.850281 O\n",
"nsites": 80,
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"elements": [
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],
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"density": 3.813626628129473,
"density_atomic": 0.08409962192863822,
"volume": 951.2527900289859,
"volume_molar": 7.1607227498715975,
"formula_full": "Ca10 Ta2 Ti6 Al2 Si10 O50",
"formula_reduced": "Ca5TaTi3Al(SiO5)5",
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"energy": -677.51685486,
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"spacegroup": 2
},
{
"id": "mp-1103957",
"created_at": "2022-09-04T14:40:16.898997Z",
"structure_string": "Fe2 Si2 Sb1 O9\n1.0\n-2.596657 -4.524768 0.556697\n-2.596657 4.524768 0.556697\n0.024311 0.000000 -8.055764\nFe Si Sb O\n2 2 1 9\ndirect\n0.653191 0.327985 0.991519 Fe\n0.327985 0.653191 0.991519 Fe\n0.872050 0.531592 0.640117 Si\n0.531592 0.872050 0.640117 Si\n0.076436 0.076436 0.242003 Sb\n0.030027 0.375760 0.130802 O\n0.375760 0.030027 0.130802 O\n0.700244 0.700244 0.135716 O\n0.950783 0.579830 0.847513 O\n0.579830 0.950783 0.847513 O\n0.339891 0.339891 0.861104 O\n0.175424 0.677166 0.559294 O\n0.677166 0.175424 0.559294 O\n0.680622 0.680622 0.572288 O\n",
"nsites": 14,
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"elements": [
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],
"chemical_system": "Fe-O-Sb-Si",
"density": 3.8061634955690673,
"density_atomic": 0.07400507100606232,
"volume": 189.17622548937427,
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"formula_full": "Fe2 Si2 Sb1 O9",
"formula_reduced": "Fe2Si2SbO9",
"formula_anonymous": "AB2C2D9",
"energy": -108.15679816,
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"updated_at": "2021-11-28T01:34:51.829000Z",
"spacegroup": 8
},
{
"id": "mp-1097402",
"created_at": "2022-09-04T14:40:16.902477Z",
"structure_string": "Zr1 Sc1 Tc2\n1.0\n-4.799646 5.760405 7.972611\n4.799646 -5.760405 7.972611\n4.799646 5.760405 -7.972611\nZr Sc Tc\n1 1 2\ndirect\n0.000000 0.500000 0.500000 Zr\n0.000000 0.000000 0.000000 Sc\n0.000000 0.253958 0.253958 Tc\n0.000000 0.746042 0.746042 Tc\n",
"nsites": 4,
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],
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"formula_full": "Zr1 Sc1 Tc2",
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"formula_anonymous": "ABC2",
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"spacegroup": 71
},
{
"id": "mp-1221787",
"created_at": "2022-09-04T14:40:16.905530Z",
"structure_string": "Mn8 Nb3 Si1\n1.0\n2.381857 -4.125497 0.000000\n2.381857 4.125497 0.000000\n0.000000 0.000000 7.818691\nMn Nb Si\n8 3 1\ndirect\n0.333333 0.666667 0.502536 Mn\n0.333333 0.666667 0.009595 Mn\n0.504330 0.008660 0.746736 Mn\n0.504330 0.495670 0.746736 Mn\n0.991340 0.495670 0.746736 Mn\n0.159747 0.319495 0.252579 Mn\n0.159747 0.840253 0.252579 Mn\n0.680505 0.840253 0.252579 Mn\n0.666667 0.333333 0.443309 Nb\n0.666667 0.333333 0.065884 Nb\n0.000000 0.000000 0.918794 Nb\n0.000000 0.000000 0.561850 Si\n",
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"elements": [
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"density": 8.065137411223255,
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"formula_full": "Mn8 Nb3 Si1",
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{
"id": "mp-1192453",
"created_at": "2022-09-04T14:40:16.907466Z",
"structure_string": "K6 Np2 O16\n1.0\n6.833129 0.000000 0.000000\n0.000000 8.822305 0.000000\n-3.751085 0.000000 7.327394\nK Np O\n6 2 16\ndirect\n0.000000 0.000000 0.500000 K\n0.000000 0.500000 0.000000 K\n0.431637 0.723770 0.439113 K\n0.568363 0.223770 0.060887 K\n0.568363 0.276230 0.560887 K\n0.431637 0.776230 0.939113 K\n0.000000 0.500000 0.500000 Np\n0.000000 0.000000 0.000000 Np\n0.271444 0.434061 0.811185 O\n0.728556 0.934061 0.688815 O\n0.728556 0.565939 0.188815 O\n0.271444 0.065939 0.311185 O\n0.111149 0.701286 0.557962 O\n0.888851 0.201286 0.942038 O\n0.888851 0.298714 0.442038 O\n0.111149 0.798714 0.057962 O\n0.175575 0.466661 0.377435 O\n0.824425 0.966661 0.122565 O\n0.824425 0.533339 0.622565 O\n0.175575 0.033339 0.877435 O\n0.456095 0.451562 0.792023 O\n0.543905 0.951562 0.707977 O\n0.543905 0.548438 0.207977 O\n0.456095 0.048438 0.292023 O\n",
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{
"id": "mp-1049346",
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"structure_string": "Ti4 H8 N8 O4 F16\n1.0\n6.209194 0.000494 0.511546\n0.001230 8.199900 0.000681\n0.919482 0.000287 11.753683\nTi H N O F\n4 8 8 4 16\ndirect\n0.000000 0.500000 0.000000 Ti\n0.000000 0.000000 0.000000 Ti\n0.500000 0.000000 0.500000 Ti\n0.500000 0.500000 0.500000 Ti\n0.405543 0.353147 0.262895 H\n0.593767 0.853239 0.737201 H\n0.594457 0.646853 0.737105 H\n0.406233 0.146761 0.262799 H\n0.542508 0.250341 0.149654 H\n0.457492 0.749659 0.850346 H\n0.266052 0.249853 0.176424 H\n0.733948 0.750147 0.823576 H\n0.405659 0.249992 0.212942 N\n0.594341 0.750008 0.787058 N\n0.832495 0.249951 0.394032 N\n0.167505 0.750049 0.605968 N\n0.330853 0.249995 0.899859 N\n0.669146 0.750005 0.100141 N\n0.934659 0.250065 0.663248 N\n0.065341 0.749935 0.336752 N\n0.140850 0.250014 0.949262 O\n0.859150 0.749985 0.050738 O\n0.660448 0.249979 0.460513 O\n0.339552 0.750021 0.539487 O\n0.250446 0.421261 0.457104 F\n0.749678 0.921148 0.542787 F\n0.749554 0.578739 0.542896 F\n0.250322 0.078852 0.457213 F\n0.735502 0.413152 0.060441 F\n0.264356 0.913206 0.939605 F\n0.264498 0.586848 0.939559 F\n0.735644 0.086794 0.060395 F\n0.903113 0.529712 0.861917 F\n0.096998 0.029765 0.138169 F\n0.096887 0.470288 0.138083 F\n0.903002 0.970235 0.861831 F\n0.403313 0.045090 0.652155 F\n0.596886 0.545193 0.347896 F\n0.596687 0.954910 0.347845 F\n0.403114 0.454807 0.652104 F\n",
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"volume": 594.57917418361,
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"formula_full": "Ti4 H8 N8 O4 F16",
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{
"id": "mp-556905",
"created_at": "2022-09-04T14:40:16.917078Z",
"structure_string": "Gd4 Mg4 B20 O40\n1.0\n7.651216 0.000000 0.000000\n0.000000 8.725235 0.000000\n0.000000 8.244850 9.424660\nGd Mg B O\n4 4 20 40\ndirect\n0.689489 0.949187 0.238156 Gd\n0.310511 0.050813 0.761844 Gd\n0.810511 0.949187 0.738156 Gd\n0.189489 0.050813 0.261844 Gd\n0.089783 0.521870 0.873696 Mg\n0.410217 0.521870 0.373696 Mg\n0.910217 0.478130 0.126304 Mg\n0.589783 0.478130 0.626304 Mg\n0.097915 0.846178 0.999021 B\n0.421542 0.653304 0.761639 B\n0.687962 0.520016 0.912599 B\n0.172024 0.908623 0.606564 B\n0.531033 0.725231 0.053662 B\n0.968967 0.725231 0.553662 B\n0.078458 0.653304 0.261639 B\n0.402085 0.846178 0.499021 B\n0.187962 0.479984 0.587401 B\n0.827976 0.091377 0.393436 B\n0.312038 0.479984 0.087401 B\n0.812038 0.520016 0.412599 B\n0.672024 0.091377 0.893436 B\n0.031033 0.274769 0.446338 B\n0.578458 0.346696 0.238361 B\n0.468967 0.274769 0.946338 B\n0.921542 0.346696 0.738361 B\n0.902085 0.153822 0.000979 B\n0.597915 0.153822 0.500979 B\n0.327976 0.908623 0.106564 B\n0.414199 0.316743 0.193025 O\n0.848745 0.552428 0.630702 O\n0.465614 0.685107 0.631342 O\n0.914199 0.683257 0.306975 O\n0.034386 0.685107 0.131342 O\n0.104805 0.087735 0.584272 O\n0.544601 0.116134 0.619666 O\n0.965614 0.314893 0.868658 O\n0.773331 0.026460 0.017149 O\n0.027675 0.764618 0.647442 O\n0.372167 0.675987 0.008788 O\n0.226669 0.973540 0.982851 O\n0.472325 0.764618 0.147442 O\n0.455399 0.883866 0.380334 O\n0.151255 0.447572 0.369298 O\n0.534386 0.314893 0.368658 O\n0.044601 0.883866 0.880334 O\n0.651255 0.552428 0.130702 O\n0.785781 0.203155 0.765304 O\n0.395195 0.087735 0.084272 O\n0.972325 0.235382 0.352558 O\n0.627833 0.324013 0.991212 O\n0.150768 0.425965 0.072402 O\n0.650768 0.574035 0.427598 O\n0.085801 0.316743 0.693025 O\n0.127833 0.675987 0.508788 O\n0.348745 0.447572 0.869298 O\n0.895195 0.912265 0.415728 O\n0.955399 0.116134 0.119666 O\n0.849232 0.574035 0.927598 O\n0.273331 0.973540 0.482851 O\n0.585801 0.683257 0.806975 O\n0.285781 0.796845 0.734696 O\n0.872167 0.324013 0.491212 O\n0.726669 0.026460 0.517149 O\n0.214219 0.796845 0.234696 O\n0.604805 0.912265 0.915728 O\n0.527675 0.235382 0.852558 O\n0.714219 0.203155 0.265304 O\n0.349232 0.425965 0.572402 O\n",
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{
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"structure_string": "Sr8 Ti2 N8\n1.0\n6.355858 0.000000 0.000000\n2.447906 5.974768 0.000000\n1.611674 2.420551 8.892855\nSr Ti N\n8 2 8\ndirect\n0.782539 0.568547 0.163729 Sr\n0.217461 0.431453 0.836271 Sr\n0.732445 0.221500 0.972850 Sr\n0.267555 0.778500 0.027150 Sr\n0.725769 0.487966 0.569510 Sr\n0.274231 0.512034 0.430490 Sr\n0.228015 0.959954 0.615065 Sr\n0.771985 0.040046 0.384935 Sr\n0.723954 0.846028 0.755033 Ti\n0.276046 0.153972 0.244967 Ti\n0.962116 0.708768 0.613047 N\n0.037884 0.291232 0.386953 N\n0.901770 0.822207 0.916683 N\n0.098230 0.177793 0.083317 N\n0.534168 0.649343 0.807831 N\n0.465832 0.350657 0.192169 N\n0.469505 0.836959 0.353738 N\n0.530495 0.163041 0.646262 N\n",
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{
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"formula_full": "Sr2 Mg1 Zn2 Sn2 P4 O16",
"formula_reduced": "Sr2MgZn2Sn2(PO4)4",
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{
"id": "mp-1221101",
"created_at": "2022-09-04T14:40:16.929061Z",
"structure_string": "Na1 Bi1 Se2\n1.0\n7.205151 -2.115426 0.000000\n7.205151 2.115426 0.000000\n6.584064 0.000000 3.611001\nNa Bi Se\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Bi\n0.253251 0.253251 0.253251 Se\n0.746749 0.746749 0.746749 Se\n",
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"formula_full": "Na1 Bi1 Se2",
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},
{
"id": "mp-758237",
"created_at": "2022-09-04T14:40:16.930995Z",
"structure_string": "Li4 Cr4 Si10 O26\n1.0\n7.659692 0.000000 0.000000\n-2.854003 -7.422281 0.000000\n-3.586483 0.091338 -9.182804\nLi Cr Si O\n4 4 10 26\ndirect\n0.219095 0.934151 0.147841 Li\n0.151705 0.600255 0.258816 Li\n0.848295 0.399745 0.741184 Li\n0.780905 0.065849 0.852159 Li\n0.037593 0.851038 0.399047 Cr\n0.433079 0.163803 0.596085 Cr\n0.566921 0.836197 0.403915 Cr\n0.962407 0.148962 0.600953 Cr\n0.167748 0.774434 0.737113 Si\n0.203399 0.303329 0.952039 Si\n0.316011 0.544708 0.594664 Si\n0.240853 0.245640 0.262938 Si\n0.617011 0.293978 0.953723 Si\n0.382989 0.706022 0.046277 Si\n0.759147 0.754360 0.737062 Si\n0.683989 0.455292 0.405336 Si\n0.796601 0.696671 0.047961 Si\n0.832252 0.225566 0.262887 Si\n0.007449 0.228389 0.810922 O\n0.184079 0.941398 0.624351 O\n0.320243 0.835394 0.904927 O\n0.207428 0.606679 0.688652 O\n0.059648 0.316951 0.252644 O\n0.398951 0.302822 0.926028 O\n0.212774 0.329368 0.570854 O\n0.315795 0.672575 0.452809 O\n0.554069 0.582724 0.699307 O\n0.372728 0.781464 0.186755 O\n0.220718 0.500601 0.000556 O\n0.266796 0.080344 0.373318 O\n0.185801 0.169982 0.095884 O\n0.814199 0.830018 0.904116 O\n0.733204 0.919656 0.626682 O\n0.779282 0.499399 0.999444 O\n0.627272 0.218536 0.813245 O\n0.445931 0.417276 0.300693 O\n0.684205 0.327425 0.547191 O\n0.787226 0.670632 0.429146 O\n0.601049 0.697178 0.073972 O\n0.940352 0.683049 0.747356 O\n0.792572 0.393321 0.311348 O\n0.679757 0.164606 0.095073 O\n0.815921 0.058602 0.375649 O\n0.992551 0.771611 0.189078 O\n",
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"formula_full": "Li4 Cr4 Si10 O26",
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}