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{
"id": "mp-726116",
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"structure_string": "K8 Nb2 Fe6 P12 O48\n1.0\n10.060448 0.000000 0.000000\n0.000000 10.060156 0.000000\n0.000000 0.068523 10.061696\nK Nb Fe P O\n8 2 6 12 48\ndirect\n0.933992 0.186089 0.930040 K\n0.205690 0.043534 0.296764 K\n0.705690 0.956466 0.703236 K\n0.433992 0.813911 0.069960 K\n0.067614 0.679485 0.563840 K\n0.793986 0.544770 0.208799 K\n0.293986 0.455230 0.791201 K\n0.567614 0.320515 0.436160 K\n0.586958 0.166771 0.088354 Nb\n0.086958 0.833229 0.911646 Nb\n0.355386 0.107601 0.640585 Fe\n0.855386 0.892399 0.359415 Fe\n0.414985 0.661226 0.416302 Fe\n0.644413 0.604871 0.851880 Fe\n0.144413 0.395129 0.148120 Fe\n0.914985 0.338774 0.583698 Fe\n0.878658 0.207488 0.274390 P\n0.269823 0.127726 0.956942 P\n0.041936 0.024636 0.622250 P\n0.541936 0.975364 0.377750 P\n0.769823 0.872274 0.043058 P\n0.378658 0.792512 0.725610 P\n0.125472 0.707661 0.233105 P\n0.728267 0.623952 0.541370 P\n0.957056 0.516149 0.875264 P\n0.457056 0.483851 0.124736 P\n0.228267 0.376048 0.458630 P\n0.625472 0.292339 0.766895 P\n0.645395 0.248101 0.918407 O\n0.202188 0.225231 0.049771 O\n0.742498 0.225644 0.192701 O\n0.521963 0.200746 0.704219 O\n0.264618 0.172212 0.811753 O\n0.997316 0.166349 0.652579 O\n0.417002 0.101295 0.002157 O\n0.921713 0.061331 0.263826 O\n0.524139 0.057084 0.241505 O\n0.451656 0.049223 0.475039 O\n0.187969 0.013737 0.578723 O\n0.695683 0.008729 0.022328 O\n0.195683 0.991271 0.977672 O\n0.687969 0.986263 0.421277 O\n0.951656 0.950777 0.524961 O\n0.024139 0.942916 0.758495 O\n0.421713 0.938669 0.736174 O\n0.917002 0.898705 0.997843 O\n0.497316 0.833651 0.347421 O\n0.764618 0.827788 0.188247 O\n0.021963 0.799254 0.295781 O\n0.242498 0.774356 0.807299 O\n0.702188 0.774769 0.950229 O\n0.145395 0.751899 0.081593 O\n0.347227 0.748361 0.584062 O\n0.798198 0.728473 0.452315 O\n0.259070 0.730676 0.302391 O\n0.475163 0.701350 0.800455 O\n0.734882 0.671988 0.687897 O\n0.000717 0.667928 0.854310 O\n0.582931 0.600587 0.498673 O\n0.077463 0.562818 0.234046 O\n0.480771 0.552784 0.257961 O\n0.549459 0.546763 0.021530 O\n0.812097 0.515766 0.923109 O\n0.305643 0.507368 0.479414 O\n0.805643 0.492632 0.520586 O\n0.312097 0.484234 0.076891 O\n0.049459 0.453237 0.978470 O\n0.980771 0.447216 0.742039 O\n0.577463 0.437182 0.765954 O\n0.082931 0.399413 0.501327 O\n0.500717 0.332072 0.145690 O\n0.234882 0.328012 0.312103 O\n0.975163 0.298650 0.199545 O\n0.759070 0.269324 0.697609 O\n0.298198 0.271527 0.547685 O\n0.847227 0.251639 0.415938 O\n",
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],
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"formula_full": "K8 Nb2 Fe6 P12 O48",
"formula_reduced": "K4NbFe3(PO4)6",
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"updated_at": "2021-11-28T01:35:33.548000Z",
"spacegroup": 4
},
{
"id": "mp-758344",
"created_at": "2022-09-04T14:39:47.557149Z",
"structure_string": "Li4 V8 P12 O48\n1.0\n8.743630 0.000000 0.000000\n0.000000 8.867345 0.000000\n0.000000 0.000000 12.174616\nLi V P O\n4 8 12 48\ndirect\n0.180261 0.686278 0.250000 Li\n0.180261 0.813722 0.750000 Li\n0.819739 0.186278 0.250000 Li\n0.819739 0.313722 0.750000 Li\n0.246346 0.024031 0.104414 V\n0.246346 0.024031 0.395586 V\n0.246346 0.475969 0.604414 V\n0.246346 0.475969 0.895586 V\n0.753654 0.975969 0.895586 V\n0.753654 0.524031 0.104414 V\n0.753654 0.524031 0.395586 V\n0.753654 0.975969 0.604414 V\n0.029649 0.750000 0.000000 P\n0.029649 0.750000 0.500000 P\n0.398404 0.373103 0.129137 P\n0.398404 0.126897 0.629137 P\n0.398404 0.126897 0.870863 P\n0.398404 0.373103 0.370863 P\n0.601596 0.626897 0.870863 P\n0.601596 0.626897 0.629137 P\n0.601596 0.873103 0.129137 P\n0.601596 0.873103 0.370863 P\n0.970351 0.250000 0.000000 P\n0.970351 0.250000 0.500000 P\n0.064670 0.143034 0.426679 O\n0.064670 0.356966 0.573321 O\n0.064670 0.143034 0.073321 O\n0.064670 0.356966 0.926679 O\n0.130355 0.834529 0.414573 O\n0.130355 0.834529 0.085427 O\n0.130355 0.665471 0.914573 O\n0.130355 0.665471 0.585427 O\n0.211306 0.015374 0.250000 O\n0.211306 0.484627 0.750000 O\n0.293871 0.030651 0.557977 O\n0.293871 0.469349 0.057977 O\n0.293871 0.469349 0.442023 O\n0.293871 0.030651 0.942023 O\n0.344114 0.066769 0.750000 O\n0.344114 0.433231 0.250000 O\n0.371728 0.204405 0.377501 O\n0.371728 0.295595 0.622499 O\n0.371728 0.295595 0.877501 O\n0.371728 0.204405 0.122499 O\n0.430486 0.600685 0.619252 O\n0.430486 0.899315 0.119252 O\n0.430486 0.899315 0.380748 O\n0.430486 0.600685 0.880748 O\n0.569514 0.100685 0.880748 O\n0.569514 0.399315 0.380748 O\n0.569514 0.399315 0.119252 O\n0.569514 0.100685 0.619252 O\n0.628272 0.704405 0.122499 O\n0.628272 0.704405 0.377501 O\n0.628272 0.795595 0.877501 O\n0.628272 0.795595 0.622499 O\n0.655886 0.566769 0.750000 O\n0.655886 0.933231 0.250000 O\n0.706129 0.530651 0.557977 O\n0.706129 0.530651 0.942023 O\n0.706129 0.969349 0.057977 O\n0.706129 0.969349 0.442023 O\n0.788694 0.515374 0.250000 O\n0.788694 0.984626 0.750000 O\n0.869645 0.165471 0.585427 O\n0.869645 0.334529 0.085427 O\n0.869645 0.334529 0.414573 O\n0.869645 0.165471 0.914573 O\n0.935330 0.856966 0.926679 O\n0.935330 0.643034 0.073321 O\n0.935330 0.643034 0.426679 O\n0.935330 0.856966 0.573321 O\n",
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"elements": [
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"V",
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],
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"density": 2.7706129850531838,
"density_atomic": 0.07627669147513474,
"volume": 943.9318697176465,
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"formula_full": "Li4 V8 P12 O48",
"formula_reduced": "LiV2(PO4)3",
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"energy": -568.32151628,
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"updated_at": "2021-11-28T01:34:36.294000Z",
"spacegroup": 57
},
{
"id": "mp-729027",
"created_at": "2022-09-04T14:42:12.909907Z",
"structure_string": "Na1 Mn6 Al3 H42 S2 O38\n1.0\n11.387089 -4.800838 0.000000\n11.387089 4.800838 0.000000\n9.363039 0.000000 8.065193\nNa Mn Al H S O\n1 6 3 42 2 38\ndirect\n0.000000 0.000000 0.000000 Na\n0.166110 0.496349 0.833801 Mn\n0.833801 0.166110 0.496349 Mn\n0.496349 0.833801 0.166110 Mn\n0.833890 0.503651 0.166199 Mn\n0.166199 0.833890 0.503651 Mn\n0.503651 0.166199 0.833890 Mn\n0.835960 0.835960 0.835960 Al\n0.164040 0.164040 0.164040 Al\n0.500000 0.500000 0.500000 Al\n0.039975 0.326259 0.310136 H\n0.310136 0.039975 0.326259 H\n0.326259 0.310136 0.039975 H\n0.960025 0.673741 0.689864 H\n0.689864 0.960025 0.673741 H\n0.673741 0.689864 0.960025 H\n0.007804 0.979084 0.699409 H\n0.699409 0.007804 0.979084 H\n0.979084 0.699409 0.007804 H\n0.992196 0.020916 0.300591 H\n0.300591 0.992196 0.020916 H\n0.020916 0.300591 0.992196 H\n0.362677 0.626551 0.689835 H\n0.689835 0.362677 0.626551 H\n0.626551 0.689835 0.362677 H\n0.637323 0.373449 0.310165 H\n0.310165 0.637323 0.373449 H\n0.373449 0.310165 0.637323 H\n0.470088 0.638009 0.784313 H\n0.784313 0.470088 0.638009 H\n0.638009 0.784313 0.470088 H\n0.529912 0.361991 0.215687 H\n0.215687 0.529912 0.361991 H\n0.361991 0.215687 0.529912 H\n0.348721 0.549673 0.939603 H\n0.939603 0.348721 0.549673 H\n0.549673 0.939603 0.348721 H\n0.651279 0.450327 0.060397 H\n0.060397 0.651279 0.450327 H\n0.450327 0.060397 0.651279 H\n0.209324 0.853954 0.777320 H\n0.777320 0.209324 0.853954 H\n0.853954 0.777320 0.209324 H\n0.790676 0.146046 0.222680 H\n0.222680 0.790676 0.146046 H\n0.146046 0.222680 0.790676 H\n0.199334 0.029864 0.631727 H\n0.631727 0.199334 0.029864 H\n0.029864 0.631727 0.199334 H\n0.800666 0.970136 0.368273 H\n0.368273 0.800666 0.970136 H\n0.970136 0.368273 0.800666 H\n0.295326 0.295326 0.295326 S\n0.704674 0.704674 0.704674 S\n0.659353 0.659353 0.659353 O\n0.340647 0.340647 0.340647 O\n0.113953 0.392313 0.335165 O\n0.335165 0.113953 0.392313 O\n0.392313 0.335165 0.113953 O\n0.886047 0.607687 0.664835 O\n0.664835 0.886047 0.607687 O\n0.607687 0.664835 0.886047 O\n0.000723 0.295033 0.292139 O\n0.292139 0.000723 0.295033 O\n0.295033 0.292139 0.000723 O\n0.999277 0.704967 0.707861 O\n0.707861 0.999277 0.704967 O\n0.704967 0.707861 0.999277 O\n0.965162 0.964655 0.667800 O\n0.667800 0.965162 0.964655 O\n0.964655 0.667800 0.965162 O\n0.034838 0.035345 0.332200 O\n0.332200 0.034838 0.035345 O\n0.035345 0.332200 0.034838 O\n0.334080 0.621447 0.636709 O\n0.636709 0.334080 0.621447 O\n0.621447 0.636709 0.334080 O\n0.665920 0.378553 0.363291 O\n0.363291 0.665920 0.378553 O\n0.378553 0.363291 0.665920 O\n0.363987 0.640914 0.828281 O\n0.828281 0.363987 0.640914 O\n0.640914 0.828281 0.363987 O\n0.636013 0.359086 0.171719 O\n0.171719 0.636013 0.359086 O\n0.359086 0.171719 0.636013 O\n0.131142 0.972538 0.744131 O\n0.744131 0.131142 0.972538 O\n0.972538 0.744131 0.131142 O\n0.868858 0.027462 0.255869 O\n0.255869 0.868858 0.027462 O\n0.027462 0.255869 0.868858 O\n",
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"formula_full": "Na1 Mn6 Al3 H42 S2 O38",
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},
{
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"structure_string": "K4 Mo4 P12 W4 O48\n1.0\n9.030939 0.000000 0.000000\n0.000000 9.381646 0.000000\n0.000000 0.000000 12.661026\nK Mo P W O\n4 4 12 4 48\ndirect\n0.823913 0.087036 0.751511 K\n0.176087 0.412964 0.251511 K\n0.823913 0.912964 0.248489 K\n0.176087 0.587036 0.748489 K\n0.247394 0.220929 0.594951 Mo\n0.752606 0.279071 0.094951 Mo\n0.247394 0.779071 0.405049 Mo\n0.752606 0.720929 0.905049 Mo\n0.966842 0.000000 0.500000 P\n0.033158 0.500000 0.000000 P\n0.029337 0.500000 0.500000 P\n0.970663 0.000000 0.000000 P\n0.404388 0.882652 0.633436 P\n0.595612 0.617348 0.133436 P\n0.404388 0.117348 0.366564 P\n0.595612 0.382652 0.866564 P\n0.594646 0.614068 0.369833 P\n0.405354 0.885932 0.869833 P\n0.594646 0.385932 0.630167 P\n0.405354 0.114068 0.130167 P\n0.753235 0.277470 0.398416 W\n0.246765 0.222530 0.898416 W\n0.753235 0.722530 0.601584 W\n0.246765 0.777470 0.101584 W\n0.121759 0.413588 0.578642 O\n0.878241 0.086412 0.078642 O\n0.121759 0.586412 0.421358 O\n0.878241 0.913588 0.921358 O\n0.861762 0.094373 0.431504 O\n0.138238 0.405627 0.931504 O\n0.861762 0.905627 0.568496 O\n0.138238 0.594373 0.068496 O\n0.054559 0.090720 0.578233 O\n0.945441 0.409280 0.078233 O\n0.054559 0.909280 0.421767 O\n0.945441 0.590720 0.921767 O\n0.931959 0.399728 0.431277 O\n0.068041 0.100272 0.931277 O\n0.931959 0.600272 0.568723 O\n0.068041 0.899728 0.068723 O\n0.203104 0.231464 0.759361 O\n0.796896 0.268536 0.259361 O\n0.203104 0.768536 0.240639 O\n0.796896 0.731464 0.740639 O\n0.387341 0.042110 0.623362 O\n0.612659 0.457890 0.123362 O\n0.387341 0.957890 0.376638 O\n0.612659 0.542110 0.876638 O\n0.624770 0.454314 0.380658 O\n0.375230 0.045686 0.880658 O\n0.624770 0.545686 0.619342 O\n0.375230 0.954314 0.119342 O\n0.301015 0.213106 0.429891 O\n0.698985 0.286894 0.929891 O\n0.301015 0.786894 0.570109 O\n0.698985 0.713106 0.070109 O\n0.697057 0.295273 0.558805 O\n0.302943 0.204727 0.058805 O\n0.697057 0.704727 0.441195 O\n0.302943 0.795273 0.941195 O\n0.352880 0.836912 0.753351 O\n0.647120 0.663088 0.253351 O\n0.352880 0.163088 0.246649 O\n0.647120 0.336912 0.746649 O\n0.431861 0.358568 0.620140 O\n0.568139 0.141432 0.120140 O\n0.431861 0.641432 0.379860 O\n0.568139 0.858568 0.879860 O\n0.569436 0.152578 0.379367 O\n0.430564 0.347422 0.879367 O\n0.569436 0.847422 0.620633 O\n0.430564 0.652578 0.120633 O\n",
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},
{
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{
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{
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