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{
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{
"id": "mp-1247640",
"created_at": "2022-09-04T14:42:27.411528Z",
"structure_string": "Sr4 Ca12 Mn16 O44\n1.0\n-0.033356 -0.005932 5.443912\n10.945648 -0.033366 -0.068510\n-0.044950 15.639816 -0.015966\nSr Ca Mn O\n4 12 16 44\ndirect\n0.995824 0.002863 0.115016 Sr\n0.001812 0.498106 0.388454 Sr\n0.512578 0.239043 0.390873 Sr\n0.493683 0.233965 0.113339 Sr\n0.990435 0.018356 0.627278 Ca\n0.972106 0.539132 0.125559 Ca\n0.995374 0.521802 0.625115 Ca\n0.006325 0.490163 0.857339 Ca\n0.995941 0.964300 0.388030 Ca\n0.015805 0.971962 0.871659 Ca\n0.502721 0.222859 0.869271 Ca\n0.502970 0.743913 0.391680 Ca\n0.500964 0.742105 0.861682 Ca\n0.513370 0.270995 0.629494 Ca\n0.506373 0.779519 0.117827 Ca\n0.509685 0.769568 0.625312 Ca\n0.507788 0.992433 0.989843 Mn\n0.494829 0.000867 0.504490 Mn\n0.467673 0.510905 0.981888 Mn\n0.499177 0.499466 0.507794 Mn\n0.020190 0.243604 0.991805 Mn\n0.006937 0.248122 0.508728 Mn\n0.992084 0.745313 0.996607 Mn\n0.004195 0.749588 0.505969 Mn\n0.931422 0.263760 0.240903 Mn\n0.007938 0.250047 0.751544 Mn\n0.010702 0.751779 0.249862 Mn\n0.001861 0.750740 0.747750 Mn\n0.518637 0.986807 0.255515 Mn\n0.501264 0.000870 0.747807 Mn\n0.515588 0.526227 0.258195 Mn\n0.507926 0.500531 0.747330 Mn\n0.209897 0.107389 0.775086 O\n0.196637 0.586260 0.251197 O\n0.225447 0.610909 0.767474 O\n0.720013 0.404804 0.212528 O\n0.798329 0.397601 0.728474 O\n0.824325 0.895259 0.240815 O\n0.785842 0.893190 0.728500 O\n0.671004 0.146178 0.243856 O\n0.706878 0.147295 0.733470 O\n0.708490 0.654312 0.217829 O\n0.716415 0.644537 0.726202 O\n0.297651 0.357954 0.773542 O\n0.296217 0.851454 0.277001 O\n0.282426 0.859833 0.768922 O\n0.280435 0.360056 0.493508 O\n0.318936 0.354596 0.988513 O\n0.279537 0.859283 0.483268 O\n0.287694 0.848800 0.976827 O\n0.737059 0.139831 0.007141 O\n0.709932 0.143675 0.521750 O\n0.686992 0.624598 0.030457 O\n0.719828 0.640851 0.520427 O\n0.781772 0.390061 0.518509 O\n0.776143 0.880866 0.013017 O\n0.784701 0.891946 0.517950 O\n0.207468 0.104921 0.481511 O\n0.241495 0.100788 0.979360 O\n0.231355 0.614923 0.490915 O\n0.161625 0.591091 0.989578 O\n0.564845 0.005026 0.379654 O\n0.584703 0.001068 0.869240 O\n0.532852 0.497784 0.379172 O\n0.588500 0.517456 0.869405 O\n0.424087 0.489246 0.628870 O\n0.450125 0.996456 0.130866 O\n0.421503 0.990040 0.625441 O\n0.043328 0.255706 0.124751 O\n0.080269 0.235555 0.632819 O\n0.078391 0.750147 0.123668 O\n0.077797 0.743493 0.626718 O\n0.002690 0.268107 0.355809 O\n0.923595 0.278999 0.878546 O\n0.935403 0.742616 0.375878 O\n0.926925 0.750557 0.872432 O\n",
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"elements": [
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],
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"density": 4.30224130335697,
"density_atomic": 0.08155495265650209,
"volume": 931.8869979619906,
"volume_molar": 7.384150887027553,
"formula_full": "Sr4 Ca12 Mn16 O44",
"formula_reduced": "SrCa3Mn4O11",
"formula_anonymous": "AB3C4D11",
"energy": -585.4705240000001,
"energy_per_atom": -7.70355952631579,
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"updated_at": "2021-11-28T01:35:48.639000Z",
"spacegroup": 1
},
{
"id": "mp-683616",
"created_at": "2022-09-04T14:42:29.307244Z",
"structure_string": "Li5 Ti7 In1 P12 O48\n1.0\n8.635243 0.000000 0.000000\n-4.290080 7.511320 0.000000\n-4.297272 -2.505440 14.149442\nLi Ti In P O\n5 7 1 12 48\ndirect\n0.004457 0.009575 0.000351 Li\n0.001578 0.501754 0.500683 Li\n0.500364 0.751217 0.250117 Li\n0.492974 0.243654 0.745342 Li\n0.751027 0.570221 0.930569 Li\n0.857908 0.209416 0.072116 Ti\n0.645053 0.539082 0.183738 Ti\n0.857665 0.711202 0.570434 Ti\n0.639386 0.035099 0.675526 Ti\n0.358963 0.963125 0.321186 Ti\n0.141490 0.287096 0.428623 Ti\n0.348918 0.463254 0.818266 Ti\n0.150609 0.791995 0.929221 In\n0.251052 0.270784 0.230776 P\n0.960744 0.836294 0.375864 P\n0.554008 0.772290 0.023184 P\n0.459200 0.728625 0.478280 P\n0.037472 0.661799 0.128468 P\n0.247119 0.771098 0.723352 P\n0.749094 0.227587 0.270720 P\n0.948786 0.326711 0.875847 P\n0.540091 0.271057 0.519618 P\n0.464522 0.237334 0.982283 P\n0.040677 0.164085 0.624511 P\n0.743788 0.727936 0.768230 P\n0.804746 0.187414 0.188000 O\n0.622780 0.191561 0.002521 O\n0.996695 0.470148 0.098038 O\n0.690841 0.368985 0.251304 O\n0.518464 0.382262 0.063909 O\n0.086227 0.194966 0.136388 O\n0.881510 0.644870 0.165187 O\n0.416345 0.451742 0.223077 O\n0.943243 0.729748 0.458434 O\n0.808483 0.689636 0.689163 O\n0.770123 0.737559 0.294532 O\n0.625569 0.695062 0.500859 O\n0.575221 0.700533 0.117837 O\n0.270976 0.554978 0.470922 O\n0.999950 0.971788 0.597571 O\n0.680946 0.864222 0.742301 O\n0.745594 0.945121 0.031973 O\n0.443059 0.799876 0.383774 O\n0.501276 0.868934 0.558904 O\n0.231881 0.766802 0.206755 O\n0.084333 0.684936 0.627317 O\n0.876613 0.151426 0.652019 O\n0.024130 0.757733 0.042180 O\n0.413274 0.946822 0.711350 O\n0.584238 0.046375 0.279224 O\n0.940900 0.217340 0.957440 O\n0.125858 0.850492 0.347889 O\n0.916198 0.305938 0.364875 O\n0.765039 0.217259 0.790733 O\n0.498824 0.132762 0.437477 O\n0.557998 0.201913 0.614615 O\n0.269312 0.076504 0.974142 O\n0.306033 0.126317 0.251675 O\n0.004113 0.029211 0.403516 O\n0.729015 0.445358 0.527948 O\n0.465949 0.318013 0.889248 O\n0.375654 0.305990 0.498556 O\n0.229333 0.263273 0.709391 O\n0.194033 0.309698 0.312947 O\n0.059551 0.271886 0.542476 O\n0.581180 0.543788 0.778277 O\n0.125857 0.361504 0.850129 O\n0.894602 0.803429 0.867569 O\n0.513579 0.635757 0.939073 O\n0.304213 0.627101 0.750573 O\n0.960297 0.503794 0.902665 O\n0.397674 0.811451 0.010178 O\n0.191326 0.823935 0.799267 O\n",
"nsites": 73,
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"elements": [
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"In",
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],
"chemical_system": "In-Li-O-P-Ti",
"density": 2.9388091892562893,
"density_atomic": 0.07954130631231345,
"volume": 917.7621462912684,
"volume_molar": 7.571086067350316,
"formula_full": "Li5 Ti7 In1 P12 O48",
"formula_reduced": "Li5Ti7In(PO4)12",
"formula_anonymous": "AB5C7D12E48",
"energy": -585.49805045,
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"total_magnetization": 6.36e-05,
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"updated_at": "2021-11-28T01:35:52.253000Z",
"spacegroup": 1
},
{
"id": "mp-1197102",
"created_at": "2022-09-04T14:39:29.750034Z",
"structure_string": "Rb16 W4 S12 O56\n1.0\n14.345977 0.000000 0.000000\n0.000000 9.877201 0.000000\n0.000000 9.786650 11.098541\nRb W S O\n16 4 12 56\ndirect\n0.809688 0.342687 0.845917 Rb\n0.690312 0.342687 0.345917 Rb\n0.190312 0.657313 0.154083 Rb\n0.309688 0.657313 0.654083 Rb\n0.510804 0.288175 0.703330 Rb\n0.989196 0.288175 0.203330 Rb\n0.489196 0.711825 0.296670 Rb\n0.010804 0.711825 0.796670 Rb\n0.513665 0.322309 0.986022 Rb\n0.986335 0.322309 0.486022 Rb\n0.486335 0.677691 0.013978 Rb\n0.013665 0.677691 0.513978 Rb\n0.725978 0.977426 0.753547 Rb\n0.774022 0.977426 0.253547 Rb\n0.274022 0.022574 0.246453 Rb\n0.225978 0.022574 0.746453 Rb\n0.618131 0.751706 0.581478 W\n0.881869 0.751706 0.081478 W\n0.381869 0.248294 0.418522 W\n0.118131 0.248294 0.918522 W\n0.480778 0.881134 0.694996 S\n0.019222 0.881134 0.194996 S\n0.519222 0.118866 0.305004 S\n0.980778 0.118866 0.805004 S\n0.728105 0.518996 0.521119 S\n0.771895 0.518996 0.021119 S\n0.271895 0.481004 0.478881 S\n0.228105 0.481004 0.978881 S\n0.841083 0.910257 0.553596 S\n0.658917 0.910257 0.053596 S\n0.158917 0.089743 0.446404 S\n0.341083 0.089743 0.946404 S\n0.638273 0.556367 0.732984 O\n0.861727 0.556367 0.232984 O\n0.361727 0.443633 0.267016 O\n0.138273 0.443633 0.767016 O\n0.512462 0.690418 0.554584 O\n0.987538 0.690418 0.054584 O\n0.487538 0.309582 0.445416 O\n0.012462 0.309582 0.945416 O\n0.704165 0.690603 0.507108 O\n0.795835 0.690603 0.007108 O\n0.295835 0.309397 0.492892 O\n0.204165 0.309397 0.992892 O\n0.559658 0.904426 0.614105 O\n0.940342 0.904426 0.114105 O\n0.440342 0.095574 0.385895 O\n0.059658 0.095574 0.885895 O\n0.732843 0.906905 0.559809 O\n0.767157 0.906905 0.059809 O\n0.267157 0.093095 0.440191 O\n0.232843 0.093095 0.940191 O\n0.602819 0.020631 0.385628 O\n0.897181 0.020631 0.885628 O\n0.397181 0.979369 0.614372 O\n0.102819 0.979369 0.114372 O\n0.875851 0.722414 0.639846 O\n0.624149 0.722414 0.139846 O\n0.124149 0.277586 0.360154 O\n0.375851 0.277586 0.860154 O\n0.727323 0.360360 0.650750 O\n0.772677 0.360360 0.150750 O\n0.272677 0.639640 0.349250 O\n0.227323 0.639640 0.849250 O\n0.653902 0.511928 0.455891 O\n0.846098 0.511928 0.955891 O\n0.346098 0.488072 0.544109 O\n0.153902 0.488072 0.044109 O\n0.869294 0.013065 0.589629 O\n0.630706 0.013065 0.089629 O\n0.130706 0.986935 0.410371 O\n0.369294 0.986935 0.910371 O\n0.458226 0.689944 0.788752 O\n0.041774 0.689944 0.288752 O\n0.541774 0.310056 0.211248 O\n0.958226 0.310056 0.711248 O\n0.819800 0.563494 0.464014 O\n0.680200 0.563494 0.964014 O\n0.180200 0.436506 0.535986 O\n0.319800 0.436506 0.035986 O\n0.867362 0.002046 0.428458 O\n0.632638 0.002046 0.928458 O\n0.132638 0.997954 0.571542 O\n0.367362 0.997954 0.071542 O\n0.515147 0.964127 0.741466 O\n0.984853 0.964127 0.241466 O\n0.484853 0.035873 0.258534 O\n0.015147 0.035873 0.758534 O\n",
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"density_atomic": 0.055956785689988305,
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"formula_full": "Rb16 W4 S12 O56",
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{
"id": "mp-704908",
"created_at": "2022-09-04T14:41:29.931467Z",
"structure_string": "K10 Ce2 Co4 N24 O48\n1.0\n10.384949 0.000000 0.000000\n0.000000 10.384949 0.000000\n0.000000 0.000000 10.384949\nK Ce Co N O\n10 2 4 24 48\ndirect\n0.250000 0.250000 0.750000 K\n0.250000 0.750000 0.250000 K\n0.000000 0.500000 0.500000 K\n0.500000 0.000000 0.000000 K\n0.500000 0.000000 0.500000 K\n0.750000 0.750000 0.750000 K\n0.500000 0.500000 0.000000 K\n0.000000 0.500000 0.000000 K\n0.750000 0.250000 0.250000 K\n0.000000 0.000000 0.500000 K\n0.000000 0.000000 0.000000 Ce\n0.500000 0.500000 0.500000 Ce\n0.750000 0.750000 0.250000 Co\n0.250000 0.750000 0.750000 Co\n0.750000 0.250000 0.750000 Co\n0.250000 0.250000 0.250000 Co\n0.251999 0.253185 0.437389 N\n0.562611 0.748001 0.253185 N\n0.437389 0.748001 0.746815 N\n0.253185 0.562611 0.748001 N\n0.748001 0.746815 0.437389 N\n0.753185 0.062611 0.751999 N\n0.062611 0.751999 0.753185 N\n0.562611 0.251999 0.746815 N\n0.253185 0.437389 0.251999 N\n0.751999 0.246815 0.937389 N\n0.746815 0.562611 0.251999 N\n0.248001 0.246815 0.062611 N\n0.251999 0.746815 0.562611 N\n0.753185 0.937389 0.248001 N\n0.437389 0.251999 0.253185 N\n0.246815 0.937389 0.751999 N\n0.246815 0.062611 0.248001 N\n0.937389 0.751999 0.246815 N\n0.746815 0.437389 0.748001 N\n0.748001 0.253185 0.562611 N\n0.248001 0.753185 0.937389 N\n0.751999 0.753185 0.062611 N\n0.937389 0.248001 0.753185 N\n0.062611 0.248001 0.246815 N\n0.253276 0.999757 0.648937 O\n0.753276 0.499757 0.851063 O\n0.148937 0.753276 0.500243 O\n0.000243 0.351063 0.253276 O\n0.648937 0.253276 0.999757 O\n0.998624 0.857716 0.233392 O\n0.142284 0.233392 0.001376 O\n0.733392 0.501376 0.357716 O\n0.351063 0.746724 0.999757 O\n0.766608 0.998624 0.142284 O\n0.851063 0.753276 0.499757 O\n0.142284 0.766608 0.998624 O\n0.500243 0.148937 0.753276 O\n0.642284 0.733392 0.498624 O\n0.766608 0.001376 0.857716 O\n0.648937 0.746724 0.000243 O\n0.642284 0.266608 0.501376 O\n0.999757 0.648937 0.253276 O\n0.851063 0.246724 0.500243 O\n0.857716 0.766608 0.001376 O\n0.266608 0.501376 0.642284 O\n0.999757 0.351063 0.746724 O\n0.998624 0.142284 0.766608 O\n0.500243 0.851063 0.246724 O\n0.753276 0.500243 0.148937 O\n0.001376 0.142284 0.233392 O\n0.148937 0.246724 0.499757 O\n0.746724 0.999757 0.351063 O\n0.351063 0.253276 0.000243 O\n0.266608 0.498624 0.357716 O\n0.501376 0.357716 0.733392 O\n0.357716 0.733392 0.501376 O\n0.000243 0.648937 0.746724 O\n0.498624 0.642284 0.733392 O\n0.499757 0.851063 0.753276 O\n0.253276 0.000243 0.351063 O\n0.501376 0.642284 0.266608 O\n0.499757 0.148937 0.246724 O\n0.746724 0.000243 0.648937 O\n0.246724 0.500243 0.851063 O\n0.857716 0.233392 0.998624 O\n0.001376 0.857716 0.766608 O\n0.233392 0.001376 0.142284 O\n0.357716 0.266608 0.498624 O\n0.246724 0.499757 0.148937 O\n0.733392 0.498624 0.642284 O\n0.498624 0.357716 0.266608 O\n0.233392 0.998624 0.857716 O\n",
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"elements": [
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"formula_full": "K10 Ce2 Co4 N24 O48",
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},
{
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"id": "mp-776567",
"created_at": "2022-09-04T14:43:52.872743Z",
"structure_string": "Na4 Ti8 P12 O48\n1.0\n8.710070 0.000000 0.000000\n0.013497 8.796481 0.000000\n0.153889 0.018792 12.257942\nNa Ti P O\n4 8 12 48\ndirect\n0.705956 0.202385 0.832718 Na\n0.820876 0.714688 0.680857 Na\n0.418981 0.448345 0.314122 Na\n0.081633 0.948687 0.186554 Na\n0.751569 0.532018 0.892849 Ti\n0.249371 0.031564 0.882967 Ti\n0.745201 0.032958 0.606312 Ti\n0.250480 0.532429 0.617715 Ti\n0.261252 0.971863 0.392214 Ti\n0.761435 0.469880 0.385285 Ti\n0.241670 0.471056 0.107921 Ti\n0.739117 0.968518 0.114842 Ti\n0.026810 0.748235 0.994921 P\n0.971422 0.246961 0.001272 P\n0.388025 0.390765 0.854386 P\n0.605614 0.884798 0.855438 P\n0.892642 0.387497 0.644430 P\n0.114656 0.894239 0.645109 P\n0.470454 0.248969 0.504134 P\n0.531832 0.747947 0.500226 P\n0.888886 0.110633 0.353691 P\n0.113271 0.614351 0.355354 P\n0.387363 0.114970 0.144832 P\n0.609989 0.610637 0.146185 P\n0.315251 0.441067 0.963809 O\n0.673791 0.948764 0.961356 O\n0.131658 0.858171 0.931450 O\n0.860992 0.348385 0.934678 O\n0.071633 0.160531 0.917622 O\n0.934853 0.653887 0.912551 O\n0.564576 0.413098 0.859734 O\n0.430611 0.904439 0.856847 O\n0.361473 0.219064 0.835733 O\n0.649810 0.716308 0.836715 O\n0.321279 0.492428 0.763985 O\n0.678761 0.977910 0.759975 O\n0.184469 0.991307 0.736317 O\n0.819399 0.480798 0.739399 O\n0.845354 0.219705 0.662373 O\n0.131608 0.720924 0.663517 O\n0.067993 0.406835 0.645635 O\n0.940059 0.926965 0.639093 O\n0.559215 0.146866 0.584399 O\n0.424453 0.664808 0.581288 O\n0.368304 0.359071 0.569727 O\n0.648513 0.839313 0.568538 O\n0.191132 0.941642 0.536594 O\n0.828433 0.451483 0.537041 O\n0.808928 0.060623 0.461627 O\n0.182709 0.560002 0.463407 O\n0.364325 0.154713 0.430169 O\n0.623451 0.635789 0.428671 O\n0.579880 0.334907 0.426528 O\n0.441079 0.852030 0.422355 O\n0.063011 0.082744 0.357954 O\n0.936359 0.592304 0.354919 O\n0.858254 0.282112 0.337036 O\n0.149294 0.784106 0.335095 O\n0.183072 0.514405 0.262937 O\n0.823909 0.011050 0.260866 O\n0.676882 0.509652 0.237533 O\n0.317526 0.014947 0.237154 O\n0.356283 0.285257 0.166073 O\n0.642077 0.781490 0.163133 O\n0.563590 0.089464 0.143536 O\n0.435232 0.585164 0.143280 O\n0.067997 0.341307 0.080629 O\n0.920860 0.834526 0.074980 O\n0.130336 0.647329 0.066773 O\n0.871463 0.137528 0.069047 O\n0.315178 0.063075 0.037211 O\n0.685081 0.561272 0.036524 O\n",
"nsites": 72,
"nelements": 4,
"elements": [
"Na",
"Ti",
"P",
"O"
],
"chemical_system": "Na-O-P-Ti",
"density": 2.8546495661179776,
"density_atomic": 0.07666273695506512,
"volume": 939.1785743600816,
"volume_molar": 7.855368852184082,
"formula_full": "Na4 Ti8 P12 O48",
"formula_reduced": "NaTi2(PO4)3",
"formula_anonymous": "AB2C3D12",
"energy": -585.72556355,
"energy_per_atom": -8.135077271527777,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -552.74956355,
"band_gap": 2.5208,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 9.8e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:20.366000Z",
"spacegroup": 1
}
]
}