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{
"id": "mp-31729",
"created_at": "2022-09-04T14:40:17.874692Z",
"structure_string": "Li6 Cr4 P6 O24\n1.0\n4.341884 7.454723 0.000000\n-4.341884 7.454723 0.000000\n0.000000 4.768034 7.123517\nLi Cr P O\n6 4 6 24\ndirect\n0.682870 0.942156 0.809075 Li\n0.308938 0.059908 0.211454 Li\n0.059908 0.308938 0.711454 Li\n0.635260 0.375288 0.749805 Li\n0.375288 0.635260 0.249805 Li\n0.942156 0.682870 0.309074 Li\n0.641445 0.146031 0.143997 Cr\n0.146031 0.641445 0.643997 Cr\n0.852389 0.356085 0.368854 Cr\n0.356085 0.852389 0.868854 Cr\n0.043561 0.954261 0.256535 P\n0.524162 0.752228 0.464027 P\n0.474212 0.245531 0.549451 P\n0.954261 0.043561 0.756535 P\n0.752228 0.524162 0.964027 P\n0.245531 0.474212 0.049451 P\n0.706951 0.377075 0.951542 O\n0.058307 0.467305 0.210462 O\n0.014665 0.111380 0.315904 O\n0.111380 0.014665 0.815904 O\n0.886935 0.983526 0.196572 O\n0.983526 0.886935 0.696572 O\n0.939022 0.531343 0.803061 O\n0.597661 0.722772 0.932013 O\n0.526325 0.241523 0.354389 O\n0.241568 0.935158 0.100028 O\n0.755229 0.472110 0.159585 O\n0.291038 0.621533 0.061243 O\n0.722772 0.597661 0.432013 O\n0.377075 0.706951 0.451542 O\n0.398529 0.275145 0.084153 O\n0.935158 0.241568 0.600028 O\n0.062708 0.756843 0.413399 O\n0.472110 0.755229 0.659585 O\n0.621533 0.291038 0.561243 O\n0.275145 0.398529 0.584153 O\n0.467305 0.058307 0.710462 O\n0.241523 0.526325 0.854389 O\n0.756843 0.062708 0.913399 O\n0.531343 0.939022 0.303061 O\n",
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{
"id": "mp-765277",
"created_at": "2022-09-04T14:40:17.517143Z",
"structure_string": "Li12 Sn12 P12 O48\n1.0\n7.075954 0.000000 0.000000\n0.000000 9.456681 0.000000\n0.000000 9.423692 16.468756\nLi Sn P O\n12 12 12 48\ndirect\n0.483515 0.839737 0.420163 Li\n0.526861 0.170376 0.088711 Li\n0.513456 0.516377 0.732079 Li\n0.013456 0.483623 0.767921 Li\n0.026861 0.829624 0.411289 Li\n0.983515 0.160263 0.079837 Li\n0.016485 0.839737 0.920163 Li\n0.973139 0.170376 0.588711 Li\n0.986544 0.516377 0.232079 Li\n0.486544 0.483623 0.267921 Li\n0.473139 0.829624 0.911289 Li\n0.516485 0.160263 0.579837 Li\n0.747482 0.562777 0.901288 Sn\n0.761796 0.133387 0.280374 Sn\n0.758500 0.805289 0.565385 Sn\n0.258500 0.194711 0.934615 Sn\n0.261796 0.866613 0.219626 Sn\n0.247482 0.437223 0.598712 Sn\n0.752518 0.562777 0.401288 Sn\n0.738204 0.133387 0.780374 Sn\n0.741500 0.805289 0.065385 Sn\n0.241500 0.194711 0.434615 Sn\n0.238204 0.866613 0.719626 Sn\n0.252518 0.437223 0.098712 Sn\n0.237391 0.537840 0.910698 P\n0.263927 0.144153 0.269089 P\n0.253558 0.820457 0.572344 P\n0.753558 0.179543 0.927656 P\n0.763927 0.855847 0.230911 P\n0.737391 0.462160 0.589302 P\n0.262609 0.537840 0.410698 P\n0.236073 0.144153 0.769089 P\n0.246442 0.820457 0.072344 P\n0.746442 0.179543 0.427656 P\n0.736073 0.855847 0.730911 P\n0.762609 0.462160 0.089302 P\n0.073609 0.640279 0.915519 O\n0.577625 0.365292 0.101226 O\n0.092742 0.043471 0.319232 O\n0.254655 0.363892 0.991415 O\n0.758362 0.015641 0.422534 O\n0.744028 0.673887 0.752077 O\n0.253419 0.683413 0.663289 O\n0.444157 0.056425 0.317435 O\n0.084407 0.809446 0.523471 O\n0.435568 0.819287 0.527409 O\n0.263646 0.156005 0.181805 O\n0.203045 0.492538 0.843193 O\n0.703045 0.507462 0.656807 O\n0.935568 0.180713 0.972591 O\n0.763646 0.843995 0.318195 O\n0.584407 0.190554 0.976529 O\n0.944157 0.943575 0.182565 O\n0.753419 0.316587 0.836711 O\n0.244028 0.326113 0.747923 O\n0.754655 0.636108 0.508585 O\n0.258362 0.984359 0.077466 O\n0.592742 0.956529 0.180768 O\n0.077625 0.634708 0.398774 O\n0.573609 0.359721 0.584481 O\n0.426391 0.640279 0.415519 O\n0.922375 0.365292 0.601226 O\n0.407258 0.043471 0.819232 O\n0.245345 0.363892 0.491415 O\n0.741638 0.015641 0.922534 O\n0.755972 0.673887 0.252077 O\n0.246581 0.683413 0.163289 O\n0.055843 0.056425 0.817435 O\n0.415593 0.809446 0.023471 O\n0.236354 0.156005 0.681805 O\n0.064432 0.819287 0.027409 O\n0.296955 0.492538 0.343193 O\n0.796955 0.507462 0.156807 O\n0.736354 0.843995 0.818195 O\n0.564432 0.180713 0.472591 O\n0.915593 0.190554 0.476529 O\n0.555843 0.943575 0.682565 O\n0.746581 0.316587 0.336711 O\n0.255972 0.326113 0.247923 O\n0.241638 0.984359 0.577466 O\n0.745345 0.636108 0.008585 O\n0.907258 0.956529 0.680768 O\n0.422375 0.634708 0.898774 O\n0.926391 0.359721 0.084481 O\n",
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"elements": [
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"volume": 1102.0074623512135,
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"formula_full": "Li12 Sn12 P12 O48",
"formula_reduced": "LiSnPO4",
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"spacegroup": 14
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{
"id": "mp-755911",
"created_at": "2022-09-04T14:40:23.296305Z",
"structure_string": "Hf8 N8 O4\n1.0\n3.095564 0.000000 0.000000\n0.000000 8.419538 0.000000\n0.000000 0.000000 8.482212\nHf N O\n8 8 4\ndirect\n0.250000 0.178674 0.003909 Hf\n0.250000 0.501435 0.181508 Hf\n0.750000 0.001435 0.318492 Hf\n0.750000 0.678674 0.496091 Hf\n0.250000 0.321326 0.503909 Hf\n0.250000 0.998565 0.681508 Hf\n0.750000 0.498565 0.818492 Hf\n0.750000 0.821326 0.996091 Hf\n0.750000 0.366515 0.047242 N\n0.250000 0.944958 0.124787 N\n0.750000 0.444958 0.375213 N\n0.250000 0.866515 0.452758 N\n0.750000 0.133485 0.547242 N\n0.250000 0.555042 0.624787 N\n0.750000 0.055042 0.875213 N\n0.250000 0.633485 0.952758 N\n0.750000 0.690044 0.225228 O\n0.250000 0.190044 0.274772 O\n0.750000 0.809956 0.725228 O\n0.250000 0.309956 0.774772 O\n",
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},
{
"id": "mp-1520242",
"created_at": "2022-09-04T14:40:14.023723Z",
"structure_string": "Ba1 Na1 Pr1 Se1 O6\n1.0\n0.000000 -4.168173 -4.168173\n4.168173 0.000000 -4.168173\n4.168173 -4.168173 0.000000\nBa Na Pr Se O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Ba\n0.750000 0.750000 0.750000 Na\n-0.000000 0.000000 -0.000000 Pr\n0.500000 0.500000 0.500000 Se\n0.720393 0.279607 0.279607 O\n0.279607 0.720393 0.720393 O\n0.720393 0.279607 0.720393 O\n0.279607 0.720393 0.279607 O\n0.720393 0.720393 0.279607 O\n0.279607 0.279607 0.720393 O\n",
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"formula_full": "Ba1 Na1 Pr1 Se1 O6",
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{
"id": "mp-603572",
"created_at": "2022-09-04T14:40:12.881974Z",
"structure_string": "Na16 Mo8 H32 O48\n1.0\n8.276008 0.000000 0.000000\n0.000000 11.397569 0.000000\n0.000000 0.000000 14.414278\nNa Mo H O\n16 8 32 48\ndirect\n0.822911 0.983475 0.162060 Na\n0.677089 0.483475 0.162060 Na\n0.183986 0.521514 0.569442 Na\n0.316014 0.478486 0.069442 Na\n0.822911 0.516525 0.662060 Na\n0.177089 0.483475 0.337940 Na\n0.683986 0.521514 0.930558 Na\n0.816014 0.021514 0.930558 Na\n0.816014 0.478486 0.430558 Na\n0.683986 0.978486 0.430558 Na\n0.322911 0.983475 0.337940 Na\n0.322911 0.516525 0.837940 Na\n0.316014 0.021514 0.569442 Na\n0.177089 0.016525 0.837940 Na\n0.183986 0.978486 0.069442 Na\n0.677089 0.016525 0.662060 Na\n0.970876 0.727808 0.045715 Mo\n0.029124 0.272192 0.954285 Mo\n0.470876 0.727808 0.454285 Mo\n0.029124 0.227808 0.454285 Mo\n0.529124 0.227808 0.045715 Mo\n0.970876 0.772192 0.545715 Mo\n0.529124 0.272192 0.545715 Mo\n0.470876 0.772192 0.954285 Mo\n0.019453 0.950947 0.663323 H\n0.513668 0.916176 0.180441 H\n0.122741 0.742014 0.901878 H\n0.519453 0.549053 0.336677 H\n0.980547 0.049053 0.336677 H\n0.480547 0.450947 0.663323 H\n0.120394 0.750839 0.194526 H\n0.379606 0.250839 0.194526 H\n0.620394 0.750839 0.305474 H\n0.986332 0.416176 0.180441 H\n0.377259 0.257986 0.401878 H\n0.986332 0.083824 0.680441 H\n0.486332 0.083824 0.819559 H\n0.620394 0.749161 0.805474 H\n0.379606 0.249161 0.694526 H\n0.513668 0.583824 0.680441 H\n0.980547 0.450947 0.836677 H\n0.480547 0.049053 0.163323 H\n0.013668 0.916176 0.319559 H\n0.122741 0.757986 0.401878 H\n0.877259 0.257986 0.098122 H\n0.877259 0.242014 0.598122 H\n0.486332 0.416176 0.319559 H\n0.879606 0.250839 0.305474 H\n0.019453 0.549053 0.163323 H\n0.622741 0.742014 0.598122 H\n0.879606 0.249161 0.805474 H\n0.013668 0.583824 0.819559 H\n0.377259 0.242014 0.901878 H\n0.120394 0.749161 0.694526 H\n0.519453 0.950947 0.836677 H\n0.622741 0.757986 0.098122 H\n0.066884 0.115595 0.974083 O\n0.452176 0.307934 0.165376 O\n0.047824 0.692066 0.665376 O\n0.933116 0.615595 0.525917 O\n0.021209 0.697469 0.912794 O\n0.379586 0.120643 0.085722 O\n0.120414 0.620643 0.085722 O\n0.475719 0.493337 0.288220 O\n0.478791 0.302531 0.412794 O\n0.978791 0.197469 0.587206 O\n0.521209 0.697469 0.587206 O\n0.978791 0.302531 0.087206 O\n0.933116 0.884405 0.025917 O\n0.620414 0.879357 0.914278 O\n0.952176 0.307934 0.334624 O\n0.975719 0.493337 0.211780 O\n0.280812 0.657498 0.432972 O\n0.975719 0.006663 0.711780 O\n0.620414 0.620643 0.414278 O\n0.524281 0.506663 0.711780 O\n0.024281 0.506663 0.788220 O\n0.280812 0.842502 0.932972 O\n0.433116 0.884405 0.474083 O\n0.219188 0.157498 0.432972 O\n0.566884 0.384405 0.025917 O\n0.879586 0.379357 0.914278 O\n0.879586 0.120643 0.414278 O\n0.521209 0.802531 0.087206 O\n0.566884 0.115595 0.525917 O\n0.120414 0.879357 0.585722 O\n0.433116 0.615595 0.974083 O\n0.379586 0.379357 0.585722 O\n0.475719 0.006663 0.788220 O\n0.219188 0.342502 0.932972 O\n0.780812 0.842502 0.567028 O\n0.478791 0.197469 0.912794 O\n0.547824 0.807934 0.334624 O\n0.547824 0.692066 0.834624 O\n0.452176 0.192066 0.665376 O\n0.066884 0.384405 0.474083 O\n0.719188 0.157498 0.067028 O\n0.952176 0.192066 0.834624 O\n0.047824 0.807934 0.165376 O\n0.780812 0.657498 0.067028 O\n0.524281 0.993337 0.211780 O\n0.021209 0.802531 0.412794 O\n0.024281 0.993337 0.288220 O\n0.719188 0.342502 0.567028 O\n",
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"formula_full": "Na16 Mo8 H32 O48",
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"energy": -620.66185848,
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{
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"structure_string": "K2 In2 Te4\n1.0\n-4.396950 4.396950 3.715906\n4.396950 -4.396950 3.715906\n4.396950 4.396950 -3.715906\nK In Te\n2 2 4\ndirect\n0.750000 0.750000 0.000000 K\n0.250000 0.250000 0.000000 K\n0.250000 0.750000 0.500000 In\n0.750000 0.250000 0.500000 In\n0.175197 0.324803 0.500000 Te\n0.324803 0.824803 0.149605 Te\n0.675197 0.175197 0.850395 Te\n0.824803 0.675197 0.500000 Te\n",
"nsites": 8,
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{
"id": "mp-552567",
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"structure_string": "Ba4 Ni2 Mo2 O12\n1.0\n5.011927 -0.000012 2.893639\n1.670633 4.725287 2.893638\n-1.670635 -4.725321 8.680906\nBa Ni Mo O\n4 2 2 12\ndirect\n0.750000 0.125000 0.375000 Ba\n0.750000 0.625000 0.875000 Ba\n0.249999 0.374999 0.125000 Ba\n0.249999 0.874999 0.625000 Ba\n0.000008 0.000000 0.000000 Ni\n0.000009 0.500000 0.500000 Ni\n0.500000 0.749999 0.249999 Mo\n0.500000 0.249999 0.750001 Mo\n0.260505 0.630253 0.369747 O\n0.260506 0.130254 0.869746 O\n0.739490 0.630254 0.369747 O\n0.739489 0.130255 0.869746 O\n0.739491 0.390762 0.130254 O\n0.739492 0.890760 0.630253 O\n0.739491 0.869745 0.130254 O\n0.739492 0.369746 0.630253 O\n0.260508 0.869744 0.130254 O\n0.260507 0.369745 0.630253 O\n0.260506 0.109240 0.369747 O\n0.260507 0.609238 0.869746 O\n",
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