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{
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{
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{
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{
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"structure_string": "Mg12 Cr2 Si2\n1.0\n4.912018 0.000000 0.000000\n0.000000 6.061472 0.000000\n0.000000 0.000000 10.736257\nMg Cr Si\n12 2 2\ndirect\n0.500000 0.250557 0.416803 Mg\n0.500000 0.749443 0.416803 Mg\n0.000000 0.747988 0.085695 Mg\n0.000000 0.252012 0.085695 Mg\n0.000000 0.000000 0.330295 Mg\n0.000000 0.500000 0.328996 Mg\n0.500000 0.750557 0.916803 Mg\n0.500000 0.249443 0.916803 Mg\n0.000000 0.247988 0.585695 Mg\n0.000000 0.752012 0.585695 Mg\n0.000000 0.500000 0.830295 Mg\n0.000000 0.000000 0.828996 Mg\n0.500000 0.500000 0.167375 Cr\n0.500000 0.000000 0.667375 Cr\n0.500000 0.000000 0.168336 Si\n0.500000 0.500000 0.668336 Si\n",
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{
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"structure_string": "Ba8 O16\n1.0\n8.258826 0.000000 -1.218291\n0.000000 7.954509 0.000000\n-0.181620 0.000000 7.081469\nBa O\n8 16\ndirect\n0.863826 0.118106 0.274584 Ba\n0.363826 0.381894 0.774584 Ba\n0.136174 0.881894 0.725416 Ba\n0.636174 0.618106 0.225416 Ba\n0.333504 0.038320 0.262419 Ba\n0.833504 0.461680 0.762419 Ba\n0.666496 0.961680 0.737581 Ba\n0.166496 0.538320 0.237581 Ba\n0.631934 0.929381 0.363643 O\n0.131934 0.570619 0.863643 O\n0.368066 0.070619 0.636357 O\n0.868066 0.429381 0.136357 O\n0.064510 0.839491 0.331778 O\n0.564510 0.660509 0.831778 O\n0.935490 0.160509 0.668222 O\n0.435490 0.339491 0.168222 O\n0.936912 0.863346 0.026100 O\n0.436912 0.636654 0.526100 O\n0.063088 0.136654 0.973900 O\n0.563088 0.363346 0.473900 O\n0.346143 0.738525 0.026332 O\n0.846143 0.761475 0.526332 O\n0.653857 0.261475 0.973668 O\n0.153858 0.238525 0.473668 O\n",
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{
"id": "mp-1517402",
"created_at": "2022-09-04T14:43:59.050826Z",
"structure_string": "Na1 Sr1 Mn1 Bi1 O6\n1.0\n-0.000000 -4.035857 -4.035857\n4.035857 0.000000 -4.035857\n4.035857 -4.035857 -0.000000\nNa Sr Mn Bi O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Na\n0.250000 0.250000 0.250000 Sr\n0.500000 0.500000 0.500000 Mn\n-0.000000 0.000000 -0.000000 Bi\n0.739397 0.260603 0.260603 O\n0.260603 0.739397 0.739397 O\n0.739397 0.260603 0.739397 O\n0.260603 0.739397 0.260603 O\n0.739397 0.739397 0.260603 O\n0.260603 0.260603 0.739397 O\n",
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"formula_full": "Na1 Sr1 Mn1 Bi1 O6",
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{
"id": "mp-1223225",
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"structure_string": "La2 Al3 Sn1\n1.0\n4.449215 0.000000 0.000000\n0.000000 4.513723 0.000000\n0.000000 0.000000 7.817429\nLa Al Sn\n2 3 1\ndirect\n0.000000 0.500000 0.997013 La\n0.000000 0.000000 0.503907 La\n0.500000 0.000000 0.830089 Al\n0.500000 0.000000 0.154370 Al\n0.500000 0.500000 0.678187 Al\n0.500000 0.500000 0.336434 Sn\n",
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{
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"structure_string": "Li4 Mn2 Si4 O12\n1.0\n2.944952 4.952241 0.120581\n-2.944829 4.952172 -0.120764\n-0.222523 -0.000174 9.406897\nLi Mn Si O\n4 2 4 12\ndirect\n0.585488 0.710598 0.882710 Li\n0.289033 0.414248 0.382699 Li\n0.710574 0.585516 0.617287 Li\n0.414296 0.288984 0.117294 Li\n0.254449 0.254460 0.749993 Mn\n0.745857 0.745811 0.249991 Mn\n0.135475 0.803685 0.633305 Si\n0.196651 0.864276 0.133383 Si\n0.803676 0.135488 0.866695 Si\n0.864267 0.196656 0.366623 Si\n0.367395 0.854842 0.702496 O\n0.145502 0.632324 0.202572 O\n0.238462 0.498132 0.585814 O\n0.502079 0.761711 0.085903 O\n0.886536 0.886532 0.750000 O\n0.999678 0.000224 0.500018 O\n0.113395 0.113393 0.250008 O\n0.000185 0.999686 0.000005 O\n0.498133 0.238471 0.914173 O\n0.761663 0.502104 0.414088 O\n0.854851 0.367400 0.797518 O\n0.632353 0.145459 0.297424 O\n",
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{
"id": "mp-28238",
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"structure_string": "Ba16 Sb16 Se44\n1.0\n9.119676 0.000000 0.000000\n0.000000 9.324381 0.000000\n0.000000 0.000000 28.312146\nBa Sb Se\n16 16 44\ndirect\n0.652260 0.747023 0.940570 Ba\n0.152260 0.752977 0.559430 Ba\n0.347740 0.747023 0.059430 Ba\n0.847740 0.752977 0.440570 Ba\n0.347740 0.252977 0.059430 Ba\n0.847740 0.247023 0.440570 Ba\n0.652260 0.252977 0.940570 Ba\n0.152260 0.247023 0.559430 Ba\n0.432933 0.747915 0.709122 Ba\n0.932933 0.752085 0.790878 Ba\n0.567067 0.747915 0.290878 Ba\n0.067067 0.752085 0.209122 Ba\n0.567067 0.252085 0.290878 Ba\n0.067067 0.247915 0.209122 Ba\n0.432933 0.252085 0.709122 Ba\n0.932933 0.247915 0.790878 Ba\n0.917023 0.500000 0.063802 Sb\n0.417023 0.000000 0.436198 Sb\n0.082977 0.500000 0.936198 Sb\n0.582977 0.000000 0.563802 Sb\n0.460613 0.500000 0.427402 Sb\n0.960613 0.000000 0.072598 Sb\n0.539387 0.500000 0.572598 Sb\n0.039387 0.000000 0.927402 Sb\n0.131269 0.500000 0.342973 Sb\n0.631269 0.000000 0.157027 Sb\n0.868731 0.500000 0.657027 Sb\n0.368731 0.000000 0.842973 Sb\n0.636849 0.500000 0.160738 Sb\n0.136849 0.000000 0.339262 Sb\n0.363151 0.500000 0.839262 Sb\n0.863151 0.000000 0.660738 Sb\n0.101170 0.500000 0.472353 Se\n0.601170 0.000000 0.027647 Se\n0.898830 0.500000 0.527647 Se\n0.398830 0.000000 0.972353 Se\n0.273034 0.500000 0.264047 Se\n0.773034 0.000000 0.235953 Se\n0.726966 0.500000 0.735953 Se\n0.226966 0.000000 0.764047 Se\n0.500000 0.798342 0.500000 Se\n0.000000 0.701658 0.000000 Se\n0.500000 0.201658 0.500000 Se\n0.000000 0.298342 0.000000 Se\n0.598808 0.500000 0.030047 Se\n0.098808 0.000000 0.469953 Se\n0.401192 0.500000 0.969953 Se\n0.901192 0.000000 0.530047 Se\n0.790327 0.500000 0.238533 Se\n0.290327 0.000000 0.261467 Se\n0.318999 0.294447 0.383611 Se\n0.209673 0.500000 0.761467 Se\n0.695172 0.500000 0.374243 Se\n0.195172 0.000000 0.125757 Se\n0.304828 0.500000 0.625757 Se\n0.804828 0.000000 0.874243 Se\n0.149350 0.500000 0.117920 Se\n0.649350 0.000000 0.382080 Se\n0.850650 0.500000 0.882080 Se\n0.350650 0.000000 0.617920 Se\n0.681001 0.705553 0.616389 Se\n0.181001 0.794447 0.883611 Se\n0.318999 0.705553 0.383611 Se\n0.818999 0.794447 0.116389 Se\n0.538455 0.278135 0.825009 Se\n0.038455 0.221865 0.674991 Se\n0.461545 0.278135 0.174991 Se\n0.961545 0.221865 0.325009 Se\n0.461545 0.721865 0.174991 Se\n0.961545 0.778135 0.325009 Se\n0.538455 0.721865 0.825009 Se\n0.038455 0.778135 0.674991 Se\n0.181001 0.205553 0.883611 Se\n0.681001 0.294447 0.616389 Se\n0.818999 0.205553 0.116389 Se\n0.709673 0.000000 0.738533 Se\n",
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{
"id": "mp-1232168",
"created_at": "2022-09-04T14:43:59.066901Z",
"structure_string": "Ce4 Mg2 S8\n1.0\n-4.131854 4.131854 4.417493\n4.131854 -4.131854 4.417493\n4.131854 4.131854 -4.417493\nCe Mg S\n4 2 8\ndirect\n0.875000 0.754233 0.379233 Ce\n0.504233 0.125000 0.879233 Ce\n0.375000 0.495767 0.620767 Ce\n0.245767 0.625000 0.120767 Ce\n0.000000 0.000000 0.000000 Mg\n0.750000 0.250000 0.500000 Mg\n0.504296 0.376953 0.267575 S\n0.763279 0.495704 0.872657 S\n0.109378 0.236721 0.732425 S\n0.623047 0.890622 0.127343 S\n0.245704 0.013279 0.372657 S\n0.986721 0.359378 0.232425 S\n0.640622 0.873047 0.627343 S\n0.126953 0.754296 0.767575 S\n",
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},
{
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],
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"formula_full": "Zr18 Fe2 Mo8",
"formula_reduced": "Zr9FeMo4",
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"spacegroup": 194
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"elements": [
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],
"chemical_system": "O-V",
"density": 2.02801474727062,
"density_atomic": 0.04783955435891446,
"volume": 459.87050453994254,
"volume_molar": 12.588204135053422,
"formula_full": "V6 O16",
"formula_reduced": "V3O8",
"formula_anonymous": "A3B8",
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"updated_at": "2021-11-28T01:36:21.329000Z",
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}
]
}