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{
"id": "mp-1099837",
"created_at": "2022-09-04T14:43:41.224617Z",
"structure_string": "K4 V4 O10\n1.0\n-2.965682 3.107752 7.310463\n2.965682 -3.107752 7.310463\n2.965682 3.107752 -7.310463\nK V O\n4 4 10\ndirect\n0.856851 0.400163 0.488237 K\n0.143149 0.631386 0.543312 K\n0.411926 0.900163 0.543312 K\n0.588074 0.131386 0.488237 K\n0.000000 0.042524 0.042524 V\n0.500000 0.542524 0.042524 V\n0.832253 0.774778 0.107031 V\n0.167747 0.274778 0.942524 V\n0.737232 0.726107 0.445099 O\n0.262768 0.707866 0.988874 O\n0.781008 0.226107 0.988874 O\n0.218992 0.207866 0.445099 O\n0.816992 0.851829 0.950621 O\n0.183008 0.133629 0.034837 O\n0.401208 0.351829 0.034837 O\n0.598792 0.633629 0.950621 O\n0.938844 0.067718 0.506562 O\n0.061156 0.567718 0.128875 O\n",
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{
"id": "mp-1096374",
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"structure_string": "Tl1 Cu1 Pd2\n1.0\n-4.950188 5.695512 8.044062\n4.950188 -5.695512 8.044062\n4.950188 5.695512 -8.044062\nTl Cu Pd\n1 1 2\ndirect\n0.000000 0.500000 0.500000 Tl\n0.000000 0.000000 0.000000 Cu\n0.000000 0.242132 0.242132 Pd\n0.000000 0.757868 0.757868 Pd\n",
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"updated_at": "2021-11-28T01:36:16.964000Z",
"spacegroup": 71
},
{
"id": "mp-850009",
"created_at": "2022-09-04T14:43:41.233801Z",
"structure_string": "Fe4 S8\n1.0\n5.673643 0.000000 0.000000\n0.000000 5.755740 0.000000\n0.000000 0.243884 6.414508\nFe S\n4 8\ndirect\n0.249313 0.010356 0.392271 Fe\n0.750687 0.510356 0.392271 Fe\n0.249313 0.489644 0.607729 Fe\n0.750687 0.989644 0.607729 Fe\n0.887043 0.353084 0.727163 S\n0.610788 0.879269 0.271802 S\n0.112957 0.853084 0.727163 S\n0.389212 0.379269 0.271802 S\n0.112957 0.646916 0.272837 S\n0.887043 0.146916 0.272837 S\n0.610788 0.620731 0.728198 S\n0.389212 0.120731 0.728198 S\n",
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"elements": [
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],
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"volume": 209.4722627997916,
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"formula_full": "Fe4 S8",
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"energy": -71.8917322,
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"spacegroup": 13
},
{
"id": "mp-762594",
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"structure_string": "Na4 In4 P8 H12 O34\n1.0\n-9.418581 0.014859 0.020562\n-4.656170 8.399557 -0.001220\n1.479011 0.817429 -9.215348\nNa In P H O\n4 4 8 12 34\ndirect\n0.889691 0.198976 0.250980 Na\n0.520248 0.702051 0.693750 Na\n0.479752 0.297949 0.306250 Na\n0.110309 0.801024 0.749020 Na\n0.752417 0.709912 0.132936 In\n0.739387 0.218553 0.631610 In\n0.260613 0.781447 0.368390 In\n0.247583 0.290088 0.867064 In\n0.848202 0.915575 0.404823 P\n0.837355 0.418162 0.889145 P\n0.693630 0.548024 0.420766 P\n0.338917 0.994393 0.138585 P\n0.661083 0.005607 0.861415 P\n0.306370 0.451976 0.579234 P\n0.162645 0.581838 0.110855 P\n0.151798 0.084425 0.595177 P\n0.959908 0.799250 0.990024 H\n0.876354 0.730077 0.558434 H\n0.879053 0.495138 0.631343 H\n0.458953 0.010583 0.707623 H\n0.600479 0.396907 0.090413 H\n0.591076 0.243902 0.042498 H\n0.408924 0.756098 0.957502 H\n0.399521 0.603093 0.909587 H\n0.541047 0.989417 0.292377 H\n0.120947 0.504862 0.368657 H\n0.123646 0.269923 0.441566 H\n0.040092 0.200750 0.009976 H\n0.987044 0.912717 0.336567 O\n0.932350 0.793800 0.549444 O\n0.738663 0.860240 0.309826 O\n0.976566 0.411205 0.815793 O\n0.918393 0.275274 0.014470 O\n0.770321 0.877847 0.990326 O\n0.811755 0.578994 0.548765 O\n0.760395 0.534082 0.279059 O\n0.577495 0.928542 0.749598 O\n0.478199 0.843184 0.089485 O\n0.738960 0.576838 0.952982 O\n0.700641 0.389145 0.457442 O\n0.524777 0.696586 0.419353 O\n0.709450 0.401486 0.775129 O\n0.626502 0.291275 0.126802 O\n0.733604 0.084677 0.443956 O\n0.780382 0.037635 0.791403 O\n0.219618 0.962365 0.208597 O\n0.266396 0.915323 0.556044 O\n0.373498 0.708725 0.873198 O\n0.290550 0.598514 0.224871 O\n0.475223 0.303414 0.580647 O\n0.299359 0.610855 0.542559 O\n0.261040 0.423162 0.047018 O\n0.521801 0.156816 0.910515 O\n0.422505 0.071458 0.250402 O\n0.239605 0.465918 0.720941 O\n0.188245 0.421006 0.451235 O\n0.229679 0.122153 0.009674 O\n0.081607 0.724726 0.985530 O\n0.023434 0.588795 0.184207 O\n0.261337 0.139760 0.690174 O\n0.067650 0.206200 0.450556 O\n0.012956 0.087283 0.663433 O\n",
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"elements": [
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],
"chemical_system": "H-In-Na-O-P",
"density": 3.0906524974622203,
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"volume": 728.0630666336291,
"volume_molar": 7.071771402298345,
"formula_full": "Na4 In4 P8 H12 O34",
"formula_reduced": "Na2In2P4H6O17",
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"energy": -404.98298459,
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"spacegroup": 2
},
{
"id": "mp-554044",
"created_at": "2022-09-04T14:43:41.157625Z",
"structure_string": "K4 Ni2 H24 C8 O28\n1.0\n6.831073 0.000000 0.000000\n0.000000 8.711401 0.000000\n0.000000 6.160994 11.834450\nK Ni H C O\n4 2 24 8 28\ndirect\n0.345004 0.320108 0.120812 K\n0.845004 0.679892 0.379188 K\n0.154996 0.320108 0.620812 K\n0.654996 0.679892 0.879188 K\n0.000000 0.000000 0.000000 Ni\n0.500000 0.000000 0.500000 Ni\n0.085511 0.944684 0.656817 H\n0.715453 0.789400 0.117782 H\n0.911518 0.429412 0.148033 H\n0.414489 0.944684 0.156817 H\n0.284547 0.210600 0.882218 H\n0.784547 0.789400 0.617782 H\n0.411518 0.570588 0.351967 H\n0.588482 0.429412 0.648033 H\n0.585511 0.055316 0.843183 H\n0.409796 0.322165 0.351460 H\n0.508869 0.414704 0.764891 H\n0.986575 0.060524 0.229054 H\n0.909796 0.677835 0.148540 H\n0.486575 0.939476 0.270946 H\n0.013425 0.939476 0.770946 H\n0.090204 0.322165 0.851460 H\n0.008869 0.585296 0.735109 H\n0.914489 0.055316 0.343183 H\n0.991131 0.414704 0.264891 H\n0.491131 0.585296 0.235109 H\n0.088482 0.570588 0.851967 H\n0.215453 0.210600 0.382218 H\n0.513425 0.060524 0.729054 H\n0.590204 0.677835 0.648540 H\n0.679996 0.227961 0.955606 C\n0.688425 0.255951 0.541651 C\n0.820004 0.227961 0.455606 C\n0.188425 0.744049 0.958349 C\n0.179996 0.772039 0.544394 C\n0.311575 0.744049 0.458349 C\n0.811575 0.255951 0.041651 C\n0.320004 0.772039 0.044394 C\n0.533624 0.162638 0.574693 O\n0.466376 0.837362 0.425307 O\n0.005174 0.000374 0.311550 O\n0.502961 0.516988 0.318236 O\n0.472042 0.681034 0.082276 O\n0.259969 0.632312 0.428834 O\n0.354472 0.206913 0.364347 O\n0.740031 0.367688 0.571166 O\n0.645528 0.793087 0.635653 O\n0.240031 0.632312 0.928834 O\n0.997039 0.516988 0.818236 O\n0.027958 0.681034 0.582276 O\n0.033624 0.837362 0.925307 O\n0.002961 0.483012 0.181764 O\n0.966376 0.162638 0.074693 O\n0.145528 0.206913 0.864347 O\n0.854472 0.793087 0.135653 O\n0.260669 0.886573 0.071856 O\n0.527958 0.318966 0.917724 O\n0.759969 0.367688 0.071166 O\n0.739331 0.113427 0.928144 O\n0.239331 0.886573 0.571856 O\n0.494826 0.000374 0.811550 O\n0.972042 0.318966 0.417724 O\n0.497039 0.483012 0.681764 O\n0.760669 0.113427 0.428144 O\n0.505174 0.999626 0.188450 O\n0.994826 0.999626 0.688450 O\n",
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"formula_full": "K4 Ni2 H24 C8 O28",
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{
"id": "mp-781020",
"created_at": "2022-09-04T14:43:41.178716Z",
"structure_string": "Li4 V4 Si8 O22\n1.0\n8.963898 0.000000 0.000000\n-1.293396 7.359528 0.000000\n-1.320606 -1.991150 6.586270\nLi V Si O\n4 4 8 22\ndirect\n0.610661 0.196695 0.794316 Li\n0.138479 0.150968 0.753609 Li\n0.861521 0.849032 0.246391 Li\n0.389339 0.803305 0.205684 Li\n0.880239 0.390214 0.620907 V\n0.373015 0.393550 0.609526 V\n0.626985 0.606450 0.390474 V\n0.119761 0.609786 0.379093 V\n0.239242 0.032030 0.388380 Si\n0.958970 0.231461 0.224735 Si\n0.519405 0.224873 0.222915 Si\n0.766647 0.596746 0.973985 Si\n0.233353 0.403254 0.026015 Si\n0.480595 0.775127 0.777085 Si\n0.041030 0.768539 0.775265 Si\n0.760758 0.967970 0.611620 Si\n0.819065 0.151713 0.627607 O\n0.398287 0.061088 0.256352 O\n0.323784 0.148615 0.597427 O\n0.024591 0.069132 0.259937 O\n0.710517 0.185290 0.151029 O\n0.382940 0.276316 0.040239 O\n0.679283 0.436912 0.808847 O\n0.577940 0.364667 0.412587 O\n0.185848 0.414384 0.806409 O\n0.024086 0.293469 0.049187 O\n0.061113 0.368565 0.417324 O\n0.938887 0.631435 0.582676 O\n0.975914 0.706531 0.950812 O\n0.814152 0.585616 0.193591 O\n0.422060 0.635333 0.587413 O\n0.320717 0.563088 0.191153 O\n0.617060 0.723684 0.959761 O\n0.289483 0.814710 0.848971 O\n0.975409 0.930868 0.740063 O\n0.676216 0.851385 0.402573 O\n0.601713 0.938912 0.743648 O\n0.180935 0.848287 0.372393 O\n",
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{
"id": "mp-1041164",
"created_at": "2022-09-04T14:43:41.213246Z",
"structure_string": "Ca2 Ti6 P6 O26\n1.0\n6.473573 0.000000 0.000000\n0.000000 7.754991 0.000000\n0.000000 1.767257 10.254303\nCa Ti P O\n2 6 6 26\ndirect\n0.750000 0.349678 0.191420 Ca\n0.250000 0.650322 0.808580 Ca\n0.250000 0.648788 0.199889 Ti\n0.750000 0.351212 0.800111 Ti\n0.250000 0.207392 0.436405 Ti\n0.500000 0.000000 0.000000 Ti\n0.750000 0.792608 0.563595 Ti\n0.000000 0.000000 0.000000 Ti\n0.250000 0.780720 0.490684 P\n0.750000 0.219280 0.509316 P\n0.250000 0.262855 0.761485 P\n0.750000 0.737145 0.238515 P\n0.750000 0.682169 0.884747 P\n0.250000 0.317831 0.115253 P\n0.750000 0.640037 0.742448 O\n0.561469 0.249447 0.416315 O\n0.250000 0.215094 0.624877 O\n0.551088 0.786709 0.902682 O\n0.750000 0.340807 0.609947 O\n0.750000 0.133626 0.904904 O\n0.250000 0.659193 0.390053 O\n0.051088 0.213291 0.097318 O\n0.250000 0.974140 0.416095 O\n0.750000 0.025860 0.583905 O\n0.063540 0.378942 0.785339 O\n0.250000 0.866374 0.095096 O\n0.563540 0.621058 0.214661 O\n0.750000 0.495061 0.964982 O\n0.750000 0.784906 0.375123 O\n0.448912 0.213291 0.097318 O\n0.938531 0.249447 0.416315 O\n0.438531 0.750553 0.583685 O\n0.436460 0.378942 0.785339 O\n0.250000 0.359963 0.257552 O\n0.750000 0.909414 0.134956 O\n0.250000 0.090586 0.865044 O\n0.936460 0.621058 0.214661 O\n0.948912 0.786709 0.902682 O\n0.061469 0.750553 0.583685 O\n0.250000 0.504939 0.035018 O\n",
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{
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{
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{
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"structure_string": "Li9 Mn21 O36\n1.0\n5.237062 0.089831 -0.063307\n2.680947 4.501494 0.061427\n-2.773662 4.774502 29.883182\nLi Mn O\n9 21 36\ndirect\n0.329494 0.840789 0.997877 Li\n0.329747 0.840430 0.664709 Li\n0.665765 0.169958 0.332399 Li\n0.840361 0.329728 0.835292 Li\n0.843946 0.323459 0.501858 Li\n0.841425 0.329470 0.168603 Li\n0.917060 0.917245 0.916660 Li\n0.916809 0.917780 0.583500 Li\n0.924751 0.913473 0.250656 Li\n0.080753 0.080773 0.750037 Mn\n0.081318 0.078072 0.416576 Mn\n0.253090 0.253188 0.916632 Mn\n0.080720 0.081298 0.083345 Mn\n0.253605 0.254388 0.583365 Mn\n0.252594 0.245649 0.250123 Mn\n0.420636 0.420635 0.750065 Mn\n0.574603 0.574936 0.916591 Mn\n0.421760 0.422810 0.416839 Mn\n0.575489 0.574976 0.583562 Mn\n0.420600 0.420938 0.083331 Mn\n0.509505 0.006007 0.835300 Mn\n0.574194 0.579058 0.249547 Mn\n0.752600 0.752976 0.749971 Mn\n0.509080 0.009140 0.502628 Mn\n0.005839 0.509064 0.997926 Mn\n0.750528 0.748935 0.416816 Mn\n0.509628 0.007419 0.168873 Mn\n0.006639 0.508286 0.664781 Mn\n0.752238 0.753616 0.083254 Mn\n0.001484 0.506842 0.330980 Mn\n0.116478 0.375891 0.788064 O\n0.107974 0.353083 0.454875 O\n0.071207 0.763341 0.711194 O\n0.289157 0.533590 0.951058 O\n0.375649 0.115602 0.711779 O\n0.117128 0.379074 0.121095 O\n0.035778 0.784461 0.381705 O\n0.533289 0.288764 0.882148 O\n0.288372 0.534768 0.617893 O\n0.395313 0.148668 0.379366 O\n0.238976 0.970821 0.880206 O\n0.069808 0.762525 0.044392 O\n0.533104 0.292563 0.549065 O\n0.301771 0.509388 0.285581 O\n0.763407 0.071839 0.789038 O\n0.374197 0.113824 0.045104 O\n0.447013 0.734291 0.787496 O\n0.242648 0.970221 0.546521 O\n0.526281 0.289506 0.214571 O\n0.754389 0.074735 0.458436 O\n0.603679 0.849574 0.954369 O\n0.462196 0.714871 0.450884 O\n0.733104 0.445828 0.712655 O\n0.234174 0.969802 0.213538 O\n0.970607 0.239154 0.953033 O\n0.764488 0.073548 0.122206 O\n0.605716 0.846428 0.621300 O\n0.448212 0.737619 0.121036 O\n0.849148 0.603601 0.878921 O\n0.750315 0.423212 0.376174 O\n0.971153 0.238408 0.619574 O\n0.618229 0.865004 0.286964 O\n0.846821 0.607043 0.545263 O\n0.730836 0.445610 0.046033 O\n0.951249 0.243173 0.285665 O\n0.850089 0.601298 0.212136 O\n",
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