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{
"id": "mp-778493",
"created_at": "2022-09-04T14:40:13.514942Z",
"structure_string": "Li6 Mn4 Fe2 B6 O18\n1.0\n3.173736 0.000000 0.000000\n0.000000 8.265082 0.000000\n0.000000 0.030940 14.308635\nLi Mn Fe B O\n6 4 2 6 18\ndirect\n0.500000 0.707071 0.009142 Li\n0.500000 0.660667 0.641116 Li\n0.500000 0.634353 0.349329 Li\n0.500000 0.207074 0.507614 Li\n0.500000 0.159085 0.142792 Li\n0.500000 0.132991 0.849160 Li\n0.000000 0.826457 0.186026 Mn\n0.000000 0.808986 0.820437 Mn\n0.000000 0.364912 0.994465 Mn\n0.000000 0.325647 0.686066 Mn\n0.000000 0.863287 0.495654 Fe\n0.000000 0.312257 0.320524 Fe\n0.500000 0.001639 0.334434 B\n0.000000 0.999934 0.000068 B\n0.500000 0.998977 0.665494 B\n0.500000 0.500114 0.833140 B\n0.000000 0.499548 0.498941 B\n0.500000 0.498934 0.167731 B\n0.500000 0.987801 0.568490 O\n0.500000 0.984910 0.237415 O\n0.500000 0.864346 0.391345 O\n0.500000 0.859501 0.719683 O\n0.000000 0.845192 0.039049 O\n0.500000 0.652041 0.874875 O\n0.500000 0.649699 0.210243 O\n0.000000 0.638473 0.554483 O\n0.000000 0.514323 0.401915 O\n0.500000 0.488218 0.070793 O\n0.500000 0.486685 0.736064 O\n0.500000 0.361388 0.888419 O\n0.500000 0.359013 0.221999 O\n0.000000 0.346920 0.539903 O\n0.500000 0.155686 0.373506 O\n0.500000 0.149454 0.708639 O\n0.000000 0.135446 0.057911 O\n0.000000 0.018977 0.903130 O\n",
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{
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"created_at": "2022-09-04T14:41:19.948285Z",
"structure_string": "Mo4 N8 O16\n1.0\n-5.747123 0.000000 2.269152\n0.000000 -9.197396 0.000000\n3.992453 0.000000 6.539814\nMo N O\n4 8 16\ndirect\n0.191399 0.638745 0.401443 Mo\n0.808601 0.361255 0.598557 Mo\n0.308601 0.138745 0.098557 Mo\n0.691399 0.861255 0.901443 Mo\n0.628815 0.380403 0.190052 N\n0.371185 0.619597 0.809948 N\n0.871185 0.880403 0.309948 N\n0.128815 0.119597 0.690052 N\n0.857045 0.804944 0.170033 N\n0.142955 0.195056 0.829967 N\n0.642955 0.304944 0.329967 N\n0.357045 0.695056 0.670033 N\n0.978572 0.681087 0.177445 O\n0.021428 0.318913 0.822555 O\n0.521428 0.181087 0.322555 O\n0.478572 0.818913 0.677445 O\n0.154763 0.451548 0.406409 O\n0.845237 0.548452 0.593591 O\n0.345237 0.951548 0.093591 O\n0.654763 0.048452 0.906409 O\n0.429860 0.668140 0.321594 O\n0.570140 0.331860 0.678406 O\n0.070140 0.168140 0.178406 O\n0.929860 0.831860 0.821594 O\n0.011228 0.826875 0.442499 O\n0.988772 0.173125 0.557501 O\n0.488772 0.326875 0.057501 O\n0.511228 0.673125 0.942499 O\n",
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"formula_full": "Mo4 N8 O16",
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"spacegroup": 14
},
{
"id": "mp-558555",
"created_at": "2022-09-04T14:43:06.635609Z",
"structure_string": "Li4 Fe4 Se8 O24\n1.0\n-5.424287 5.424287 5.078467\n5.424287 -5.424287 5.078467\n5.424287 5.424287 -5.078467\nLi Fe Se O\n4 4 8 24\ndirect\n0.125000 0.439585 0.814585 Li\n0.560415 0.375000 0.685415 Li\n0.625000 0.310415 0.185415 Li\n0.689585 0.875000 0.314585 Li\n0.412444 0.875000 0.037444 Fe\n0.625000 0.587556 0.462556 Fe\n0.125000 0.162444 0.537444 Fe\n0.837556 0.375000 0.962556 Fe\n0.932729 0.713053 0.328986 Se\n0.963053 0.682729 0.828986 Se\n0.396258 0.067271 0.780325 Se\n0.865933 0.036947 0.719675 Se\n0.286947 0.615933 0.219675 Se\n0.853742 0.134067 0.171014 Se\n0.384067 0.603742 0.671014 Se\n0.317271 0.146258 0.280325 Se\n0.824856 0.461465 0.779677 O\n0.322203 0.163515 0.476503 O\n0.041088 0.249475 0.372368 O\n0.538535 0.318212 0.363391 O\n0.413515 0.072203 0.976503 O\n0.095700 0.437012 0.023497 O\n0.562988 0.586485 0.658688 O\n0.750525 0.122892 0.791612 O\n0.154300 0.677797 0.841312 O\n0.836485 0.312988 0.158688 O\n0.425144 0.704821 0.136609 O\n0.568212 0.288535 0.863391 O\n0.331280 0.958912 0.208388 O\n0.372892 0.500525 0.291612 O\n0.499475 0.791088 0.872368 O\n0.927797 0.904300 0.341312 O\n0.687012 0.845700 0.523497 O\n0.918720 0.627108 0.127632 O\n0.877108 0.668720 0.627632 O\n0.681788 0.045179 0.220323 O\n0.208912 0.081280 0.708388 O\n0.711465 0.574856 0.279677 O\n0.954821 0.175144 0.636609 O\n0.295179 0.431788 0.720323 O\n",
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"elements": [
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"Se",
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"density_atomic": 0.06692402382166496,
"volume": 597.6926926358993,
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"formula_full": "Li4 Fe4 Se8 O24",
"formula_reduced": "LiFe(SeO3)2",
"formula_anonymous": "ABC2D6",
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"updated_at": "2021-11-28T01:35:58.428000Z",
"spacegroup": 122
},
{
"id": "mp-14963",
"created_at": "2022-09-04T14:47:15.614193Z",
"structure_string": "Pr6 Nb2 O14\n1.0\n3.804241 -5.553756 0.000000\n3.804241 5.553756 0.000000\n0.000000 0.000000 7.791213\nPr Nb O\n6 2 14\ndirect\n0.478074 0.929094 0.750000 Pr\n0.521926 0.070906 0.250000 Pr\n0.929094 0.478074 0.750000 Pr\n0.070906 0.521926 0.250000 Pr\n0.000000 0.000000 0.500000 Pr\n0.000000 0.000000 0.000000 Pr\n0.500000 0.500000 0.500000 Nb\n0.500000 0.500000 0.000000 Nb\n0.568995 0.568995 0.750000 O\n0.431005 0.431005 0.250000 O\n0.846099 0.108348 0.750000 O\n0.153901 0.891652 0.250000 O\n0.108348 0.846099 0.750000 O\n0.891652 0.153901 0.250000 O\n0.438779 0.186157 0.965509 O\n0.561221 0.813843 0.465509 O\n0.186157 0.438779 0.965509 O\n0.813843 0.561221 0.465509 O\n0.438779 0.186157 0.534491 O\n0.561221 0.813843 0.034491 O\n0.813843 0.561221 0.034491 O\n0.186157 0.438779 0.534491 O\n",
"nsites": 22,
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"elements": [
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],
"chemical_system": "Nb-O-Pr",
"density": 6.331250938079968,
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"formula_full": "Pr6 Nb2 O14",
"formula_reduced": "Pr3NbO7",
"formula_anonymous": "AB3C7",
"energy": -197.51237383,
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},
{
"id": "mp-778044",
"created_at": "2022-09-04T14:47:56.459350Z",
"structure_string": "Li2 V2 F8\n1.0\n5.115417 0.000000 0.000000\n-0.038085 5.172098 0.000000\n-1.193259 -0.214595 5.044224\nLi V F\n2 2 8\ndirect\n0.180006 0.499091 0.742056 Li\n0.819994 0.500909 0.257944 Li\n0.695601 0.949623 0.789983 V\n0.304399 0.050377 0.210017 V\n0.331591 0.855889 0.547091 F\n0.988867 0.794126 0.091020 F\n0.489226 0.758965 0.029427 F\n0.829893 0.661918 0.601340 F\n0.170107 0.338082 0.398660 F\n0.510774 0.241035 0.970573 F\n0.011133 0.205874 0.908980 F\n0.668409 0.144111 0.452909 F\n",
"nsites": 12,
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"V",
"F"
],
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"density_atomic": 0.08991643801466678,
"volume": 133.45724391398392,
"volume_molar": 6.697485902430538,
"formula_full": "Li2 V2 F8",
"formula_reduced": "LiVF4",
"formula_anonymous": "ABC4",
"energy": -75.28443727,
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"updated_at": "2021-11-28T01:38:19.990000Z",
"spacegroup": 2
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{
"id": "mp-1112002",
"created_at": "2022-09-04T14:45:59.536980Z",
"structure_string": "Cs2 Tl1 Ga1 Cl6\n1.0\n0.000000 5.482672 5.482672\n5.482672 0.000000 5.482672\n5.482672 5.482672 0.000000\nCs Tl Ga Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Cs\n0.250000 0.250000 0.250000 Cs\n0.500000 0.500000 0.500000 Tl\n0.000000 0.000000 0.000000 Ga\n0.780475 0.219525 0.219525 Cl\n0.219525 0.219525 0.780475 Cl\n0.219525 0.780475 0.780475 Cl\n0.219525 0.780475 0.219525 Cl\n0.780475 0.219525 0.780475 Cl\n0.780475 0.780475 0.219525 Cl\n",
"nsites": 10,
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],
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"formula_full": "Cs2 Tl1 Ga1 Cl6",
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"spacegroup": 225
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{
"id": "mp-1246806",
"created_at": "2022-09-04T14:44:29.586937Z",
"structure_string": "Li17 Cl5 O6\n1.0\n3.836373 0.000000 0.000000\n0.000000 -0.004837 5.579158\n0.000000 -16.716989 -0.938296\nLi Cl O\n17 5 6\ndirect\n0.500000 0.266607 0.909812 Li\n0.500000 0.240522 0.566891 Li\n0.500000 0.333437 0.240681 Li\n0.500000 0.717195 0.752808 Li\n0.500000 0.678869 0.435350 Li\n0.500000 0.771441 0.082930 Li\n0.500000 0.207286 0.741622 Li\n0.500000 0.273430 0.077862 Li\n0.500000 0.756536 0.916416 Li\n0.500000 0.729504 0.594215 Li\n0.500000 0.801042 0.249326 Li\n0.000000 0.990843 0.828634 Li\n0.000000 0.973608 0.503552 Li\n0.000000 0.041756 0.159038 Li\n0.000000 0.515246 0.996507 Li\n0.000000 0.460181 0.664020 Li\n0.000000 0.526277 0.343131 Li\n0.000000 0.491512 0.836344 Cl\n0.000000 0.441460 0.493338 Cl\n0.000000 0.538442 0.161203 Cl\n0.000000 0.014410 0.009490 Cl\n0.000000 0.960068 0.677554 Cl\n0.500000 0.990502 0.836191 O\n0.500000 0.937002 0.510260 O\n0.500000 0.044204 0.173800 O\n0.500000 0.515206 0.998308 O\n0.500000 0.462892 0.665827 O\n0.500000 0.570517 0.324892 O\n",
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"formula_full": "Li17 Cl5 O6",
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{
"id": "mp-26811",
"created_at": "2022-09-04T14:40:54.830558Z",
"structure_string": "Li2 Fe2 P8 O24\n1.0\n13.718215 0.000000 0.000000\n0.000000 5.242604 0.000000\n0.000000 1.043524 7.279091\nLi Fe P O\n2 2 8 24\ndirect\n0.507839 0.362181 0.113792 Li\n0.007839 0.637819 0.886208 Li\n0.234995 0.506716 0.496009 Fe\n0.734995 0.493284 0.503991 Fe\n0.175822 0.856481 0.103901 P\n0.597066 0.977942 0.556332 P\n0.874713 0.006783 0.446124 P\n0.097066 0.022058 0.443668 P\n0.675822 0.143519 0.896099 P\n0.374713 0.993217 0.553876 P\n0.819342 0.780373 0.115785 P\n0.319342 0.219627 0.884215 P\n0.217159 0.626981 0.227780 O\n0.360958 0.995869 0.769810 O\n0.860958 0.004131 0.230190 O\n0.266307 0.046979 0.052097 O\n0.109378 0.027139 0.226225 O\n0.486918 0.074246 0.516887 O\n0.617663 0.184977 0.059044 O\n0.657609 0.190311 0.452096 O\n0.318109 0.209531 0.443466 O\n0.860229 0.275742 0.489510 O\n0.108501 0.290618 0.489398 O\n0.717159 0.373019 0.772220 O\n0.244697 0.376459 0.765044 O\n0.401849 0.352416 0.961329 O\n0.609378 0.972861 0.773775 O\n0.744697 0.623541 0.234956 O\n0.901849 0.647584 0.038671 O\n0.608501 0.709382 0.510602 O\n0.360229 0.724258 0.510490 O\n0.818109 0.790469 0.556534 O\n0.157609 0.809689 0.547904 O\n0.117663 0.815023 0.940956 O\n0.986918 0.925754 0.483113 O\n0.766307 0.953021 0.947903 O\n",
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"density_atomic": 0.0687670972161285,
"volume": 523.5061745714727,
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"formula_full": "Li2 Fe2 P8 O24",
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"spacegroup": 4
},
{
"id": "mp-758064",
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{
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}