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{
"id": "mp-1193752",
"created_at": "2022-09-04T14:47:09.355155Z",
"structure_string": "Cu4 Te4 O20\n1.0\n-4.803011 0.000000 0.000000\n0.000000 0.000000 -7.758065\n0.000000 -10.767406 0.000000\nCu Te O\n4 4 20\ndirect\n0.320300 0.640373 0.318584 Cu\n0.179700 0.140373 0.681416 Cu\n0.820300 0.359627 0.181416 Cu\n0.679700 0.859627 0.818584 Cu\n0.576646 0.941276 0.118650 Te\n0.923354 0.441276 0.881350 Te\n0.076646 0.058724 0.381350 Te\n0.423354 0.558724 0.618650 Te\n0.214524 0.296258 0.246812 O\n0.285476 0.796258 0.753188 O\n0.714524 0.703742 0.253188 O\n0.785476 0.203742 0.746812 O\n0.786660 0.110755 0.216041 O\n0.713340 0.610755 0.783959 O\n0.286660 0.889245 0.283959 O\n0.213340 0.389245 0.716041 O\n0.196256 0.640010 0.488922 O\n0.303744 0.140010 0.511078 O\n0.696256 0.359990 0.011078 O\n0.803744 0.859990 0.988922 O\n0.917476 0.591535 0.225813 O\n0.582524 0.091535 0.774187 O\n0.417476 0.408465 0.274187 O\n0.082524 0.908465 0.725813 O\n0.310683 0.064434 0.038665 O\n0.189317 0.564434 0.961335 O\n0.810683 0.935566 0.461335 O\n0.689317 0.435566 0.538665 O\n",
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{
"id": "mp-15577",
"created_at": "2022-09-04T14:47:09.361865Z",
"structure_string": "Pr16 Ga8 O36\n1.0\n11.164230 0.000000 0.000000\n0.000000 7.907608 0.000000\n0.000000 3.838129 11.049390\nPr Ga O\n16 8 36\ndirect\n0.622160 0.165270 0.911811 Pr\n0.122160 0.834730 0.588189 Pr\n0.377840 0.834730 0.088189 Pr\n0.877840 0.165270 0.411811 Pr\n0.621933 0.666251 0.928262 Pr\n0.121933 0.333749 0.571738 Pr\n0.378067 0.333749 0.071738 Pr\n0.878067 0.666251 0.428262 Pr\n0.588641 0.976431 0.305769 Pr\n0.088641 0.023569 0.194231 Pr\n0.411359 0.023569 0.694231 Pr\n0.911359 0.976431 0.805769 Pr\n0.603695 0.479128 0.282415 Pr\n0.103695 0.520872 0.217585 Pr\n0.396305 0.520872 0.717585 Pr\n0.896305 0.479128 0.782415 Pr\n0.684790 0.345501 0.615091 Ga\n0.184790 0.654499 0.884909 Ga\n0.315210 0.654499 0.384909 Ga\n0.815210 0.345501 0.115091 Ga\n0.687782 0.782303 0.627199 Ga\n0.187782 0.217697 0.872801 Ga\n0.312218 0.217697 0.372801 Ga\n0.812218 0.782303 0.127199 Ga\n0.510760 0.430787 0.898488 O\n0.010760 0.569213 0.601512 O\n0.489240 0.569213 0.101512 O\n0.989240 0.430787 0.398488 O\n0.495596 0.923444 0.895416 O\n0.995596 0.076556 0.604584 O\n0.504404 0.076556 0.104584 O\n0.004404 0.923444 0.395416 O\n0.531328 0.296065 0.678467 O\n0.031328 0.703935 0.821533 O\n0.468672 0.703935 0.321533 O\n0.968672 0.296065 0.178467 O\n0.726421 0.360126 0.460438 O\n0.226421 0.639874 0.039562 O\n0.529715 0.778572 0.672406 O\n0.273579 0.639874 0.539562 O\n0.749733 0.568168 0.612391 O\n0.249733 0.431832 0.887609 O\n0.250267 0.431832 0.387609 O\n0.750267 0.568168 0.112391 O\n0.731699 0.927509 0.475816 O\n0.231699 0.072491 0.024184 O\n0.268301 0.072491 0.524184 O\n0.768301 0.927509 0.975816 O\n0.776414 0.215621 0.748099 O\n0.276414 0.784379 0.751901 O\n0.223586 0.784379 0.251901 O\n0.723586 0.215621 0.248099 O\n0.775112 0.766032 0.767284 O\n0.275112 0.233968 0.732716 O\n0.224888 0.233968 0.232716 O\n0.724888 0.766032 0.267284 O\n0.970285 0.778572 0.172406 O\n0.470285 0.221428 0.327594 O\n0.029715 0.221428 0.827594 O\n0.773579 0.360126 0.960438 O\n",
"nsites": 60,
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"elements": [
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],
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"density": 5.767887686462016,
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"volume": 975.4661645671104,
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"formula_full": "Pr16 Ga8 O36",
"formula_reduced": "Pr4Ga2O9",
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"energy": -477.14772814,
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"spacegroup": 14
},
{
"id": "mp-759102",
"created_at": "2022-09-04T14:47:09.364016Z",
"structure_string": "Li12 V8 O16 F8\n1.0\n5.952735 0.000000 0.000000\n2.921525 5.214138 0.000000\n1.366163 2.368386 14.921298\nLi V O F\n12 8 16 8\ndirect\n0.140967 0.795210 0.835720 Li\n0.710677 0.215988 0.836344 Li\n0.329844 0.466471 0.712632 Li\n0.165998 0.500930 0.336260 Li\n0.475513 0.022870 0.956326 Li\n0.673078 0.760833 0.824224 Li\n0.665083 0.010987 0.333468 Li\n0.000781 0.497112 0.954534 Li\n0.330337 0.998760 0.700508 Li\n0.150832 0.013478 0.333397 Li\n0.502811 0.514747 0.973902 Li\n0.855757 0.466834 0.704533 Li\n0.502715 0.254323 0.503047 V\n0.999053 0.753227 0.507496 V\n0.331093 0.252117 0.164909 V\n0.501650 0.751414 0.491346 V\n0.833208 0.747701 0.167984 V\n0.001179 0.251740 0.497855 V\n0.335905 0.749694 0.169939 V\n0.830360 0.249913 0.166689 V\n0.317890 0.616648 0.427670 O\n0.179027 0.592916 0.103505 O\n0.170508 0.384592 0.570155 O\n0.503986 0.372526 0.240596 O\n0.833641 0.103776 0.428531 O\n0.656938 0.892126 0.563622 O\n0.671978 0.124714 0.100712 O\n0.998042 0.883439 0.243696 O\n0.335184 0.131698 0.422542 O\n0.160920 0.119573 0.100781 O\n0.168954 0.878106 0.563964 O\n0.488917 0.910054 0.239613 O\n0.849051 0.624324 0.428440 O\n0.657761 0.381875 0.563495 O\n0.668273 0.607863 0.102186 O\n0.004588 0.367897 0.240045 O\n0.340543 0.374173 0.924014 F\n0.508370 0.120268 0.754253 F\n0.822264 0.863968 0.910810 F\n0.998673 0.631617 0.751100 F\n0.351511 0.845463 0.912027 F\n0.504877 0.630978 0.744744 F\n0.801567 0.397000 0.908788 F\n0.003028 0.120057 0.750266 F\n",
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],
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"density": 3.222606451227654,
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"volume_molar": 6.338754041122902,
"formula_full": "Li12 V8 O16 F8",
"formula_reduced": "Li3V2(O2F)2",
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},
{
"id": "mp-850888",
"created_at": "2022-09-04T14:47:09.378796Z",
"structure_string": "Li3 V6 P12 H6 O48\n1.0\n7.741418 0.000000 0.000000\n0.015577 7.895093 0.000000\n2.051032 0.008068 13.462817\nLi V P H O\n3 6 12 6 48\ndirect\n0.709281 0.130109 0.147790 Li\n0.128192 0.633832 0.517983 Li\n0.789643 0.630792 0.852635 Li\n0.832833 0.507232 0.167670 V\n0.324759 0.993903 0.166989 V\n0.509484 0.492294 0.496709 V\n0.000367 0.005828 0.501485 V\n0.668209 0.007896 0.829903 V\n0.174198 0.496809 0.834927 V\n0.720398 0.849366 0.045242 P\n0.223816 0.644229 0.047508 P\n0.948170 0.158017 0.289086 P\n0.886817 0.658127 0.378762 P\n0.443046 0.353299 0.283857 P\n0.389469 0.853372 0.381581 P\n0.610436 0.146027 0.619014 P\n0.551813 0.654706 0.710111 P\n0.113412 0.350332 0.621737 P\n0.058396 0.851936 0.715754 P\n0.778978 0.348968 0.954057 P\n0.278525 0.145100 0.953185 P\n0.495716 0.508334 0.003959 H\n0.667684 0.996815 0.334528 H\n0.168536 0.494167 0.331778 H\n0.827588 0.503530 0.668170 H\n0.335223 0.000238 0.665549 H\n0.006807 0.008820 0.995942 H\n0.875052 0.958959 0.062572 O\n0.796080 0.328842 0.065799 O\n0.727100 0.672811 0.091187 O\n0.554590 0.947283 0.099283 O\n0.386802 0.545970 0.063312 O\n0.942686 0.331430 0.239751 O\n0.297019 0.160804 0.064978 O\n0.865040 0.674068 0.268880 O\n0.233033 0.826122 0.094017 O\n0.785814 0.058797 0.271746 O\n0.057749 0.558767 0.100127 O\n0.607213 0.447852 0.233475 O\n0.446756 0.174970 0.234630 O\n0.973868 0.173721 0.398184 O\n0.365622 0.839821 0.268990 O\n0.275264 0.446913 0.273315 O\n0.889915 0.830912 0.428023 O\n0.114752 0.058557 0.234672 O\n0.717538 0.558715 0.430119 O\n0.556320 0.947044 0.392376 O\n0.464867 0.337967 0.396704 O\n0.386400 0.673733 0.429460 O\n0.955268 0.459597 0.607630 O\n0.224652 0.945523 0.434821 O\n0.777860 0.059177 0.565631 O\n0.047070 0.556790 0.397070 O\n0.602159 0.326979 0.568111 O\n0.532922 0.660269 0.598567 O\n0.447211 0.051121 0.603338 O\n0.275156 0.447900 0.565792 O\n0.889259 0.943967 0.765528 O\n0.104268 0.171943 0.581525 O\n0.714535 0.552827 0.727782 O\n0.634751 0.174856 0.727722 O\n0.038732 0.825673 0.604552 O\n0.560065 0.829600 0.754886 O\n0.386489 0.558528 0.764628 O\n0.945682 0.447942 0.902241 O\n0.222634 0.946485 0.729310 O\n0.773481 0.173580 0.907877 O\n0.136686 0.341408 0.734119 O\n0.700397 0.828827 0.934132 O\n0.052595 0.674303 0.769545 O\n0.624878 0.460200 0.936699 O\n0.443745 0.059993 0.898173 O\n0.267631 0.327829 0.908248 O\n0.207192 0.662604 0.935679 O\n0.115392 0.046993 0.937744 O\n",
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"formula_full": "Li3 V6 P12 H6 O48",
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"energy": -563.14413157,
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{
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"structure_string": "Mg2 Al2 Mo2 S8\n1.0\n6.296181 -0.000067 3.635160\n2.101180 6.024281 3.630806\n-0.040729 -0.034132 7.340863\nMg Al Mo S\n2 2 2 8\ndirect\n0.873136 0.876871 0.876872 Mg\n0.126863 0.123136 0.123132 Mg\n0.500002 0.500014 0.499980 Al\n0.999998 0.499991 0.500014 Al\n0.500001 0.499992 0.999999 Mo\n0.499999 0.999998 0.500006 Mo\n0.746947 0.734113 0.734114 S\n0.258278 0.269333 0.714119 S\n0.258283 0.714119 0.269324 S\n0.715170 0.265897 0.265883 S\n0.741713 0.285882 0.730665 S\n0.284831 0.734097 0.734114 S\n0.253052 0.265880 0.265898 S\n0.741730 0.730672 0.285880 S\n",
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{
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"structure_string": "Mg4 W4 F20\n1.0\n10.367930 0.000000 0.000000\n0.000000 5.261215 0.000000\n0.000000 2.497187 7.506860\nMg W F\n4 4 20\ndirect\n0.000783 0.506573 0.793826 Mg\n0.500783 0.493427 0.706174 Mg\n0.999217 0.493427 0.206174 Mg\n0.499217 0.506573 0.293826 Mg\n0.758189 0.091696 0.633447 W\n0.258189 0.908304 0.866553 W\n0.241811 0.908304 0.366553 W\n0.741811 0.091696 0.133447 W\n0.890480 0.399220 0.627965 F\n0.390480 0.600780 0.872035 F\n0.109520 0.600780 0.372035 F\n0.609520 0.399220 0.127965 F\n0.600798 0.352114 0.520711 F\n0.100798 0.647886 0.979289 F\n0.399202 0.647886 0.479289 F\n0.899202 0.352114 0.020711 F\n0.413311 0.154908 0.761452 F\n0.913311 0.845092 0.738548 F\n0.586689 0.845092 0.238548 F\n0.086689 0.154908 0.261452 F\n0.134452 0.236856 0.834917 F\n0.634452 0.763144 0.665083 F\n0.865548 0.763144 0.165083 F\n0.365548 0.236856 0.334917 F\n0.673863 0.130557 0.871449 F\n0.173863 0.869443 0.628551 F\n0.326137 0.869443 0.128551 F\n0.826137 0.130557 0.371449 F\n",
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{
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"structure_string": "U1 Tl1\n1.0\n1.562030 -2.705515 0.000000\n1.562030 2.705515 0.000000\n0.000000 0.000000 5.792783\nU Tl\n1 1\ndirect\n0.000000 0.000000 0.000000 U\n0.333333 0.666667 0.500000 Tl\n",
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{
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"structure_string": "Sr6 Ge4 N4\n1.0\n3.913160 0.000000 0.000000\n0.000000 9.103162 0.000000\n0.000000 3.719748 8.953812\nSr Ge N\n6 4 4\ndirect\n0.250000 0.881249 0.353162 Sr\n0.750000 0.118751 0.646838 Sr\n0.250000 0.481053 0.669646 Sr\n0.750000 0.518947 0.330354 Sr\n0.250000 0.682391 0.943476 Sr\n0.750000 0.317609 0.056524 Sr\n0.250000 0.085823 0.943000 Ge\n0.750000 0.914177 0.057000 Ge\n0.750000 0.758674 0.650578 Ge\n0.250000 0.241326 0.349422 Ge\n0.250000 0.429848 0.173985 N\n0.750000 0.570152 0.826015 N\n0.250000 0.315163 0.508296 N\n0.750000 0.684837 0.491704 N\n",
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