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{
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{
"id": "mp-1245098",
"created_at": "2022-09-04T14:40:19.691945Z",
"structure_string": "Ti30 O60\n1.0\n10.556951 0.625761 0.575423\n0.614217 10.767225 -0.012143\n0.560425 -0.014285 10.471180\nTi O\n30 60\ndirect\n0.179526 0.347938 0.385167 Ti\n0.855828 0.100869 0.526859 Ti\n0.522565 0.806525 0.643023 Ti\n0.753446 0.790949 0.199293 Ti\n0.295511 0.439812 0.073415 Ti\n0.422149 0.163141 0.204816 Ti\n0.995325 0.560251 0.263469 Ti\n0.557752 0.521103 0.080982 Ti\n0.638068 0.544534 0.762433 Ti\n0.484698 0.368541 0.455122 Ti\n0.373231 0.039564 0.828942 Ti\n0.897065 0.426715 0.540390 Ti\n0.085634 0.430125 0.801196 Ti\n0.071970 0.872302 0.636008 Ti\n0.166303 0.186588 0.027158 Ti\n0.304875 0.653961 0.810903 Ti\n0.875022 0.300176 0.256593 Ti\n0.298672 0.229952 0.607448 Ti\n0.604491 0.222348 0.735610 Ti\n0.683909 0.560139 0.373169 Ti\n0.923446 0.045844 0.167622 Ti\n0.830169 0.767067 0.486295 Ti\n0.858604 0.014167 0.840058 Ti\n0.318499 0.900200 0.394957 Ti\n0.105112 0.904030 0.959648 Ti\n0.660029 0.248768 0.027898 Ti\n0.264666 0.640900 0.284923 Ti\n0.163288 0.613828 0.568167 Ti\n0.875199 0.514487 0.970518 Ti\n0.687803 0.761220 0.950389 Ti\n0.008988 0.873956 0.825279 O\n0.286662 0.803615 0.257153 O\n0.794562 0.948516 0.199519 O\n0.498578 0.266212 0.320899 O\n0.476307 0.893130 0.797447 O\n0.307419 0.397448 0.490979 O\n0.791778 0.220871 0.134770 O\n0.226735 0.539276 0.717381 O\n0.645458 0.583044 0.210980 O\n0.571963 0.124467 0.104024 O\n0.338593 0.068055 0.667488 O\n0.187209 0.210041 0.485080 O\n0.774028 0.601598 0.839627 O\n0.167037 0.936957 0.496974 O\n0.698281 0.747868 0.372147 O\n0.323723 0.128680 0.063868 O\n0.937113 0.373209 0.865384 O\n0.059457 0.923648 0.135366 O\n0.861007 0.922373 0.468481 O\n0.746489 0.902009 0.866392 O\n0.533341 0.528870 0.455749 O\n0.374449 0.037274 0.311079 O\n0.006699 0.735001 0.567337 O\n0.234711 0.777748 0.930714 O\n0.697181 0.112866 0.610833 O\n0.031718 0.564611 0.913005 O\n0.447248 0.856214 0.503628 O\n0.204947 0.287689 0.747103 O\n0.268992 0.311949 0.230405 O\n0.557477 0.636884 0.952730 O\n0.914553 0.461756 0.151955 O\n0.936791 0.054206 0.980270 O\n0.182662 0.350984 0.987078 O\n0.029712 0.472038 0.628484 O\n0.208124 0.763831 0.682049 O\n0.866782 0.575932 0.425823 O\n0.708538 0.422664 0.018006 O\n0.040025 0.191403 0.156615 O\n0.480432 0.159452 0.837925 O\n0.885908 0.138462 0.343154 O\n0.745007 0.383695 0.363526 O\n0.483816 0.267830 0.600286 O\n0.930148 0.717910 0.250311 O\n0.597129 0.387841 0.788820 O\n0.000639 0.370314 0.364617 O\n0.729123 0.172417 0.867836 O\n0.945180 0.029623 0.667558 O\n0.192995 0.042871 0.903176 O\n0.821911 0.700112 0.040799 O\n0.397162 0.542753 0.199479 O\n0.291485 0.667784 0.459374 O\n0.736100 0.501967 0.613220 O\n0.129609 0.548192 0.393005 O\n0.333984 0.534046 0.933223 O\n0.484363 0.360637 0.058657 O\n0.696745 0.777344 0.621571 O\n0.882742 0.264188 0.573021 O\n0.614242 0.827107 0.102879 O\n0.478964 0.651800 0.715907 O\n0.163893 0.560566 0.160284 O\n",
"nsites": 90,
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"elements": [
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"density": 3.363887407573496,
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"volume": 1182.7412595916207,
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"formula_full": "Ti30 O60",
"formula_reduced": "TiO2",
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"energy": -834.47228282,
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"energy_uncorrected": -793.25228282,
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"updated_at": "2021-11-28T01:34:47.278000Z",
"spacegroup": 1
},
{
"id": "mp-772502",
"created_at": "2022-09-04T14:46:38.574742Z",
"structure_string": "Li8 Fe8 Si16 O48\n1.0\n5.242964 0.000000 0.000000\n-0.001445 9.072040 0.000000\n-0.064749 -0.002268 18.465244\nLi Fe Si O\n8 8 16 48\ndirect\n0.619285 0.001317 0.875774 Li\n0.117914 0.500500 0.876142 Li\n0.119181 0.342577 0.625977 Li\n0.118761 0.011017 0.623719 Li\n0.380256 0.510329 0.376811 Li\n0.381465 0.843251 0.375388 Li\n0.380207 0.353943 0.124524 Li\n0.881622 0.148410 0.124604 Li\n0.612786 0.641749 0.874735 Fe\n0.113499 0.859657 0.874844 Fe\n0.615222 0.132235 0.625593 Fe\n0.622854 0.487071 0.625779 Fe\n0.877474 0.987962 0.375146 Fe\n0.884437 0.632908 0.376732 Fe\n0.377854 0.019204 0.124458 Fe\n0.875455 0.482794 0.124369 Fe\n0.707825 0.338558 0.972420 Si\n0.208007 0.161813 0.972513 Si\n0.439727 0.338360 0.774905 Si\n0.934203 0.159012 0.772748 Si\n0.427629 0.840530 0.727059 Si\n0.928420 0.665231 0.726224 Si\n0.711903 0.836885 0.526927 Si\n0.210419 0.666443 0.526265 Si\n0.788479 0.336824 0.473682 Si\n0.290278 0.166474 0.474349 Si\n0.070798 0.343148 0.273293 Si\n0.569587 0.162640 0.274204 Si\n0.075376 0.837901 0.226338 Si\n0.580342 0.658883 0.228200 Si\n0.785462 0.831653 0.026107 Si\n0.285034 0.668193 0.025975 Si\n0.415288 0.290402 0.948268 O\n0.916162 0.210308 0.948396 O\n0.792128 0.831665 0.936245 O\n0.291342 0.668021 0.936044 O\n0.786140 0.490731 0.931202 O\n0.287556 0.009646 0.931721 O\n0.437456 0.830255 0.816485 O\n0.934565 0.670270 0.815648 O\n0.945786 0.996223 0.810060 O\n0.443251 0.503379 0.809532 O\n0.667675 0.230949 0.805379 O\n0.166307 0.267657 0.800233 O\n0.160709 0.768164 0.696495 O\n0.655912 0.734085 0.694947 O\n0.920700 0.503685 0.687876 O\n0.437449 0.004440 0.692885 O\n0.452871 0.337574 0.684948 O\n0.926197 0.157711 0.684221 O\n0.797119 0.989199 0.565787 O\n0.321377 0.524570 0.570654 O\n0.776533 0.338925 0.563583 O\n0.309666 0.152383 0.562549 O\n0.411868 0.801628 0.546934 O\n0.912545 0.704332 0.554058 O\n0.088290 0.301332 0.453469 O\n0.587813 0.204522 0.446366 O\n0.725036 0.838180 0.437118 O\n0.192066 0.653049 0.438242 O\n0.701819 0.488706 0.434901 O\n0.178977 0.025003 0.429984 O\n0.050834 0.839173 0.315262 O\n0.577101 0.658524 0.316148 O\n0.576696 0.003501 0.315389 O\n0.062155 0.504993 0.310333 O\n0.339230 0.269440 0.302190 O\n0.843692 0.232721 0.303733 O\n0.346780 0.765518 0.199327 O\n0.846321 0.732335 0.194352 O\n0.581105 0.500748 0.187190 O\n0.084297 0.998489 0.187791 O\n0.060227 0.346334 0.184854 O\n0.563363 0.152909 0.185816 O\n0.673235 0.975830 0.066741 O\n0.172330 0.524409 0.066422 O\n0.706033 0.348462 0.061136 O\n0.206341 0.151711 0.061351 O\n0.089350 0.805385 0.051023 O\n0.588542 0.695055 0.050908 O\n",
"nsites": 80,
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"elements": [
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"O"
],
"chemical_system": "Fe-Li-O-Si",
"density": 3.2512212171176786,
"density_atomic": 0.09108630902394367,
"volume": 878.287866280437,
"volume_molar": 6.611466448176062,
"formula_full": "Li8 Fe8 Si16 O48",
"formula_reduced": "LiFe(SiO3)2",
"formula_anonymous": "ABC2D6",
"energy": -625.04315408,
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"updated_at": "2021-11-28T01:37:42.679000Z",
"spacegroup": 1
},
{
"id": "mp-19440",
"created_at": "2022-09-04T14:46:13.546841Z",
"structure_string": "Li4 V4 O12\n1.0\n5.094548 5.704850 0.000000\n-5.094548 5.704850 0.000000\n0.000000 2.840397 5.054136\nLi V O\n4 4 12\ndirect\n0.685276 0.314724 0.750000 Li\n0.314724 0.685276 0.250000 Li\n0.302564 0.697436 0.750000 Li\n0.697436 0.302564 0.250000 Li\n0.693996 0.882532 0.713060 V\n0.306004 0.117468 0.286940 V\n0.117468 0.306004 0.786940 V\n0.882532 0.693996 0.213060 V\n0.887836 0.359215 0.874660 O\n0.640785 0.112164 0.625340 O\n0.112164 0.640785 0.125340 O\n0.502737 0.255149 0.122720 O\n0.167723 0.163408 0.076334 O\n0.255149 0.502737 0.622720 O\n0.359215 0.887836 0.374660 O\n0.744851 0.497263 0.377280 O\n0.836592 0.832277 0.423666 O\n0.497263 0.744851 0.877280 O\n0.163408 0.167723 0.576334 O\n0.832277 0.836592 0.923666 O\n",
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"formula_full": "Li4 V4 O12",
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{
"id": "mp-18466",
"created_at": "2022-09-04T14:46:59.400462Z",
"structure_string": "Nd8 Si4 Se4 O16\n1.0\n6.251209 0.000000 0.000000\n0.000000 7.239590 0.000000\n0.000000 0.000000 11.128605\nNd Si Se O\n8 4 4 16\ndirect\n0.609479 0.250000 0.500000 Nd\n0.609479 0.250000 0.000000 Nd\n0.390521 0.750000 0.500000 Nd\n0.390521 0.750000 0.000000 Nd\n0.869393 0.534708 0.750000 Nd\n0.869393 0.965292 0.250000 Nd\n0.130607 0.034708 0.750000 Nd\n0.130607 0.465292 0.250000 Nd\n0.114280 0.250000 0.500000 Si\n0.885720 0.750000 0.500000 Si\n0.885720 0.750000 0.000000 Si\n0.114280 0.250000 0.000000 Si\n0.573382 0.883517 0.750000 Se\n0.573382 0.616483 0.250000 Se\n0.426618 0.383517 0.750000 Se\n0.426618 0.116483 0.250000 Se\n0.271969 0.425422 0.032185 O\n0.271969 0.074578 0.967815 O\n0.728031 0.925422 0.467815 O\n0.728031 0.574578 0.532185 O\n0.728031 0.574578 0.967815 O\n0.728031 0.925422 0.032185 O\n0.271969 0.074578 0.532185 O\n0.271969 0.425422 0.467815 O\n0.047144 0.734456 0.117656 O\n0.047144 0.734456 0.382344 O\n0.952856 0.234456 0.382344 O\n0.952856 0.265544 0.617656 O\n0.952856 0.265544 0.882344 O\n0.952856 0.234456 0.117656 O\n0.047144 0.765544 0.617656 O\n0.047144 0.765544 0.882344 O\n",
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"density": 6.060402920410363,
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"volume": 503.6382641434911,
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"formula_full": "Nd8 Si4 Se4 O16",
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{
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"structure_string": "Cr4 H4 O8\n1.0\n2.588356 0.000000 4.086517\n-0.054614 6.114883 18.348066\n-0.027307 0.000000 9.174032\nCr H O\n4 4 8\ndirect\n0.011452 0.000434 0.992275 Cr\n0.011452 0.249566 0.994013 Cr\n0.988548 0.500434 0.005987 Cr\n0.988548 0.749566 0.007725 Cr\n0.494012 0.250594 0.483813 H\n0.505988 0.499406 0.516187 H\n0.505988 0.750594 0.513813 H\n0.494012 0.999406 0.486187 H\n0.598706 0.001075 0.588860 O\n0.413090 0.251918 0.402611 O\n0.598706 0.248925 0.593158 O\n0.401294 0.501075 0.406842 O\n0.586910 0.498082 0.597389 O\n0.401294 0.748925 0.411140 O\n0.586910 0.751918 0.589717 O\n0.413090 0.998082 0.410283 O\n",
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"formula_full": "Cr4 H4 O8",
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{
"id": "mp-1211739",
"created_at": "2022-09-04T14:45:04.731938Z",
"structure_string": "La2 Tl2 W4 O16\n1.0\n5.871956 5.704863 0.000000\n-5.871956 5.704863 0.000000\n0.000000 5.210469 5.734366\nLa Tl W O\n2 2 4 16\ndirect\n0.731164 0.731164 0.449562 La\n0.268836 0.268836 0.550438 La\n0.719145 0.280855 0.000000 Tl\n0.280855 0.719145 0.000000 Tl\n0.239820 0.239820 0.003614 W\n0.760180 0.760180 0.996386 W\n0.842222 0.157778 0.500000 W\n0.157778 0.842222 0.500000 W\n0.329452 0.098031 0.220607 O\n0.670548 0.901969 0.779393 O\n0.901969 0.670548 0.779393 O\n0.098031 0.329452 0.220607 O\n0.680215 0.185463 0.400385 O\n0.319785 0.814537 0.599615 O\n0.814537 0.319785 0.599615 O\n0.185463 0.680215 0.400385 O\n0.677213 0.894185 0.146187 O\n0.322787 0.105815 0.853813 O\n0.105815 0.322787 0.853813 O\n0.894185 0.677213 0.146187 O\n0.979437 0.979437 0.339391 O\n0.020563 0.020563 0.660609 O\n0.543460 0.543460 0.192562 O\n0.456540 0.456540 0.807438 O\n",
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"volume": 384.1876645103272,
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"formula_full": "La2 Tl2 W4 O16",
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{
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