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{
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{
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{
"id": "mp-1358627",
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"structure_string": "Ba4 Ce1 Eu3 Tl2 Cu4 O18\n1.0\n-3.882462 0.000000 0.000000\n-0.001526 -7.748122 0.000000\n1.941688 1.931255 15.694259\nBa Ce Eu Tl Cu O\n4 1 3 2 4 18\ndirect\n0.584825 0.707362 0.830239 Ba\n0.584842 0.207718 0.830144 Ba\n0.415387 0.292313 0.169180 Ba\n0.415033 0.792372 0.169771 Ba\n0.290213 0.354809 0.419562 Ce\n0.708327 0.144598 0.583568 Eu\n0.708270 0.647277 0.583548 Eu\n0.291162 0.854417 0.417489 Eu\n0.052155 0.999866 0.000088 Tl\n0.947094 0.500010 0.999919 Tl\n0.150058 0.424773 0.698684 Cu\n0.150774 0.925209 0.700579 Cu\n0.848398 0.575735 0.300990 Cu\n0.849933 0.074592 0.301164 Cu\n0.656317 0.421543 0.685870 O\n0.656730 0.922242 0.689122 O\n0.156301 0.672716 0.687795 O\n0.156282 0.171409 0.687879 O\n0.342255 0.572651 0.312920 O\n0.344180 0.083834 0.312946 O\n0.842198 0.328641 0.315089 O\n0.843826 0.827846 0.311905 O\n0.500206 0.250342 0.999905 O\n0.500313 0.749754 0.000216 O\n0.057586 0.466331 0.865152 O\n0.077106 0.966230 0.865599 O\n0.922798 0.533523 0.134781 O\n0.942637 0.033913 0.134771 O\n0.752905 0.373741 0.494495 O\n0.749444 0.875294 0.500951 O\n0.251309 0.616618 0.497848 O\n0.251137 0.132321 0.497833 O\n",
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"formula_full": "Ba4 Ce1 Eu3 Tl2 Cu4 O18",
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},
{
"id": "mp-720985",
"created_at": "2022-09-04T14:39:08.304675Z",
"structure_string": "Ca1 Er15 Si8 Se11 Cl1 O28\n1.0\n5.931888 9.108714 0.000000\n-5.931888 9.108714 0.000000\n0.000000 7.707307 9.011713\nCa Er Si Se Cl O\n1 15 8 11 1 28\ndirect\n0.331063 0.331063 0.181445 Ca\n0.655984 0.185316 0.329495 Er\n0.299758 0.952311 0.301228 Er\n0.330460 0.330460 0.658273 Er\n0.699808 0.048425 0.047358 Er\n0.047403 0.704188 0.703865 Er\n0.185316 0.655984 0.329495 Er\n0.947311 0.301796 0.949263 Er\n0.669023 0.669023 0.818974 Er\n0.048425 0.699808 0.047358 Er\n0.816746 0.344713 0.669589 Er\n0.301796 0.947311 0.949263 Er\n0.952311 0.299758 0.301228 Er\n0.669748 0.669748 0.341683 Er\n0.704188 0.047403 0.703865 Er\n0.344713 0.816746 0.669589 Er\n0.784784 0.536449 0.090110 Si\n0.536449 0.784784 0.090110 Si\n0.089765 0.089765 0.784663 Si\n0.909321 0.909321 0.463866 Si\n0.089462 0.089462 0.536081 Si\n0.908939 0.908939 0.216944 Si\n0.463666 0.215017 0.910118 Si\n0.215017 0.463666 0.910118 Si\n0.354063 0.644874 0.501719 Se\n0.377404 0.377404 0.378854 Se\n0.876357 0.876357 0.875153 Se\n0.502610 0.996120 0.358017 Se\n0.000479 0.501658 0.643486 Se\n0.996120 0.502610 0.358017 Se\n0.648907 0.357116 0.995105 Se\n0.625801 0.625801 0.624206 Se\n0.357116 0.648907 0.995105 Se\n0.644874 0.354063 0.501719 Se\n0.501658 0.000479 0.643486 Se\n0.125281 0.125281 0.124234 Cl\n0.819711 0.351117 0.164686 O\n0.573932 0.851240 0.161777 O\n0.844475 0.087746 0.147044 O\n0.607870 0.607870 0.143228 O\n0.160898 0.913427 0.574080 O\n0.145520 0.422167 0.845744 O\n0.351117 0.819711 0.164686 O\n0.164954 0.164954 0.820035 O\n0.086254 0.845188 0.418987 O\n0.852319 0.574309 0.913835 O\n0.142932 0.142932 0.607259 O\n0.833993 0.833993 0.648387 O\n0.424471 0.138429 0.086172 O\n0.087746 0.844475 0.147044 O\n0.912828 0.161059 0.852555 O\n0.574309 0.852319 0.913835 O\n0.160457 0.160457 0.352390 O\n0.855526 0.855526 0.394141 O\n0.138429 0.424471 0.086172 O\n0.913427 0.160898 0.574080 O\n0.833835 0.833835 0.183159 O\n0.648484 0.184919 0.832086 O\n0.851240 0.573932 0.161777 O\n0.845188 0.086255 0.418987 O\n0.392280 0.392280 0.856979 O\n0.161059 0.912828 0.852555 O\n0.422167 0.145520 0.845744 O\n0.184919 0.648484 0.832086 O\n",
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"formula_full": "Ca1 Er15 Si8 Se11 Cl1 O28",
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},
{
"id": "mp-720533",
"created_at": "2022-09-04T14:40:06.865665Z",
"structure_string": "Na2 Li10 Ti6 Cr6 P18 O72\n1.0\n-8.464099 0.000000 0.000000\n4.220417 7.851462 0.000000\n-0.010427 -1.046587 -20.875312\nNa Li Ti Cr P O\n2 10 6 6 18 72\ndirect\n0.999651 0.998660 0.498686 Na\n0.338311 0.670443 0.166344 Na\n0.151831 0.627611 0.774828 Li\n0.559030 0.542905 0.691748 Li\n0.757841 0.768401 0.916861 Li\n0.486554 0.303120 0.439297 Li\n0.899623 0.216575 0.361053 Li\n0.098407 0.440982 0.580918 Li\n0.856459 0.378056 0.223754 Li\n0.815983 0.964906 0.106658 Li\n0.232320 0.887688 0.024872 Li\n0.425151 0.100047 0.247819 Li\n0.187558 0.372021 0.953623 Ti\n0.475910 0.953307 0.881465 Ti\n0.518237 0.038592 0.620532 Ti\n0.804809 0.611912 0.547138 Ti\n0.865170 0.727892 0.784400 Ti\n0.147133 0.275529 0.215640 Ti\n0.857401 0.713083 0.287009 Cr\n0.140780 0.282356 0.714814 Cr\n0.201167 0.399978 0.450222 Cr\n0.473367 0.946821 0.381199 Cr\n0.532614 0.065102 0.116275 Cr\n0.807973 0.616346 0.047743 Cr\n0.907112 0.097983 0.845523 P\n0.286190 0.001460 0.749342 P\n0.474989 0.239449 0.989093 P\n0.856045 0.425208 0.677149 P\n0.051533 0.665940 0.918007 P\n0.239934 0.763110 0.512342 P\n0.424065 0.571046 0.822507 P\n0.621892 0.665228 0.414175 P\n0.808977 0.907162 0.654398 P\n0.187538 0.089456 0.346404 P\n0.381805 0.330864 0.583856 P\n0.578750 0.433975 0.179956 P\n0.759205 0.234794 0.489178 P\n0.952189 0.333195 0.082651 P\n0.139362 0.570291 0.321087 P\n0.520806 0.758716 0.010976 P\n0.712128 0.997056 0.250234 P\n0.092517 0.900514 0.155806 P\n0.385144 0.725533 0.827217 O\n0.572256 0.844241 0.945324 O\n0.985763 0.177701 0.912203 O\n0.237540 0.827647 0.929229 O\n0.704194 0.047178 0.843159 O\n0.003545 0.216751 0.793447 O\n0.403033 0.966590 0.701108 O\n0.368294 0.022871 0.817776 O\n0.532387 0.142237 0.937919 O\n0.709943 0.240495 0.667549 O\n0.032812 0.442714 0.705737 O\n0.063386 0.506145 0.933863 O\n0.270590 0.156969 0.734078 O\n0.300593 0.233663 0.964284 O\n0.725388 0.393512 0.494012 O\n0.622893 0.420084 0.998677 O\n0.907376 0.510517 0.611187 O\n0.786977 0.521783 0.724170 O\n0.981559 0.645305 0.846933 O\n0.920608 0.697536 0.961238 O\n0.319494 0.848831 0.578578 O\n0.569387 0.493442 0.593869 O\n0.039040 0.725596 0.510457 O\n0.324975 0.447187 0.874403 O\n0.334275 0.881043 0.459387 O\n0.629507 0.628866 0.829284 O\n0.100504 0.833029 0.747091 O\n0.361073 0.490160 0.754030 O\n0.743589 0.632690 0.369005 O\n0.710563 0.695344 0.483830 O\n0.868003 0.816116 0.601473 O\n0.764003 0.801630 0.716057 O\n0.049491 0.905310 0.337200 O\n0.918596 0.926277 0.839664 O\n0.369278 0.112575 0.372358 O\n0.395766 0.173355 0.602114 O\n0.605615 0.823445 0.401285 O\n0.631779 0.898213 0.632250 O\n0.057738 0.059981 0.162068 O\n0.955282 0.088687 0.664106 O\n0.233987 0.177226 0.279696 O\n0.113014 0.178820 0.394055 O\n0.306936 0.297743 0.513759 O\n0.254902 0.365715 0.628196 O\n0.652240 0.509685 0.246444 O\n0.894690 0.170511 0.257847 O\n0.373876 0.384917 0.176148 O\n0.653745 0.111117 0.540536 O\n0.670270 0.551954 0.126788 O\n0.960157 0.281327 0.498237 O\n0.441020 0.496568 0.413477 O\n0.694999 0.156293 0.420500 O\n0.078556 0.305996 0.036534 O\n0.034861 0.366842 0.153239 O\n0.201480 0.478014 0.267839 O\n0.087857 0.464861 0.381751 O\n0.377999 0.572016 0.001004 O\n0.247779 0.593059 0.510675 O\n0.698727 0.776116 0.039008 O\n0.730774 0.845556 0.268856 O\n0.936466 0.490039 0.068045 O\n0.963305 0.553621 0.293293 O\n0.285960 0.752344 0.330164 O\n0.444240 0.844114 0.059778 O\n0.636028 0.962705 0.179829 O\n0.583831 0.032036 0.294128 O\n0.990592 0.773164 0.205116 O\n0.296108 0.953418 0.164949 O\n0.774891 0.162121 0.079750 O\n0.030637 0.827065 0.086355 O\n0.419014 0.134414 0.050189 O\n0.598835 0.266259 0.177288 O\n",
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{
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{
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"structure_string": "Rb4 Na2 Zn4 H10 C8 O28\n1.0\n11.581022 0.000000 0.000000\n0.000000 5.247233 0.000000\n0.000000 4.868720 10.842193\nRb Na Zn H C O\n4 2 4 10 8 28\ndirect\n0.834166 0.042829 0.923888 Rb\n0.334166 0.957171 0.576112 Rb\n0.665834 0.042829 0.423888 Rb\n0.165834 0.957171 0.076112 Rb\n0.500000 0.000000 0.000000 Na\n0.000000 0.000000 0.500000 Na\n0.600981 0.668055 0.797643 Zn\n0.100981 0.331945 0.702357 Zn\n0.899019 0.668055 0.297643 Zn\n0.399019 0.331945 0.202357 Zn\n0.000000 0.500000 0.000000 H\n0.299034 0.060122 0.818623 H\n0.328431 0.378728 0.773877 H\n0.828431 0.621272 0.726123 H\n0.799034 0.939878 0.681377 H\n0.500000 0.500000 0.500000 H\n0.200966 0.060122 0.318623 H\n0.171569 0.378728 0.273877 H\n0.671569 0.621272 0.226123 H\n0.700966 0.939878 0.181377 H\n0.376339 0.570072 0.934568 C\n0.071940 0.712238 0.819080 C\n0.571940 0.287762 0.680920 C\n0.876339 0.429928 0.565432 C\n0.123661 0.570072 0.434568 C\n0.428060 0.712238 0.319080 C\n0.928060 0.287762 0.180920 C\n0.623661 0.429928 0.065432 C\n0.615029 0.666723 0.966997 O\n0.337600 0.789539 0.943676 O\n0.040696 0.477870 0.910422 O\n0.409709 0.572794 0.829047 O\n0.064001 0.944471 0.832015 O\n0.609756 0.298309 0.781094 O\n0.780995 0.751005 0.749871 O\n0.280995 0.248995 0.750129 O\n0.109756 0.701691 0.718906 O\n0.909709 0.427206 0.670953 O\n0.564001 0.055529 0.667985 O\n0.540696 0.522130 0.589578 O\n0.837600 0.210461 0.556324 O\n0.115029 0.333277 0.533003 O\n0.884971 0.666723 0.466997 O\n0.162400 0.789539 0.443676 O\n0.459304 0.477870 0.410422 O\n0.435999 0.944471 0.332015 O\n0.090291 0.572794 0.329047 O\n0.890244 0.298309 0.281094 O\n0.719005 0.751005 0.249871 O\n0.219005 0.248995 0.250129 O\n0.390244 0.701691 0.218906 O\n0.935999 0.055529 0.167985 O\n0.590291 0.427206 0.170953 O\n0.959304 0.522130 0.089578 O\n0.662400 0.210461 0.056324 O\n0.384971 0.333277 0.033003 O\n",
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"volume_molar": 6.945983574143238,
"formula_full": "Al4 Si4 H10 C4 N2 O20",
"formula_reduced": "Al2Si2H5C2NO10",
"formula_anonymous": "AB2C2D2E5F10",
"energy": -303.87998544,
"energy_per_atom": -6.906363305454545,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -289.41798544,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.1075229,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:46.726000Z",
"spacegroup": 9
}
]
}