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{
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{
"id": "mp-1048678",
"created_at": "2022-09-04T14:40:26.023500Z",
"structure_string": "Ca7 Ti8 S16\n1.0\n3.614839 -6.261085 0.000000\n3.614839 6.261085 0.000000\n0.000000 0.000000 13.224463\nCa Ti S\n7 8 16\ndirect\n0.000000 0.000000 0.000000 Ca\n0.000000 0.500000 0.000000 Ca\n0.000000 0.500000 0.500000 Ca\n0.500000 0.000000 0.000000 Ca\n0.500000 0.000000 0.500000 Ca\n0.500000 0.500000 0.000000 Ca\n0.500000 0.500000 0.500000 Ca\n0.000000 0.000000 0.747038 Ti\n0.000000 0.000000 0.252962 Ti\n0.963574 0.481787 0.750635 Ti\n0.036426 0.518213 0.249365 Ti\n0.518213 0.036426 0.750635 Ti\n0.481787 0.963574 0.249365 Ti\n0.518213 0.481787 0.750635 Ti\n0.481787 0.518213 0.249365 Ti\n0.333077 0.166539 0.142314 S\n0.334967 0.167483 0.639715 S\n0.333333 0.666667 0.131096 S\n0.333333 0.666667 0.647181 S\n0.833461 0.166539 0.142314 S\n0.832517 0.167483 0.639715 S\n0.833461 0.666923 0.142314 S\n0.832517 0.665033 0.639715 S\n0.166539 0.333077 0.857686 S\n0.167483 0.334967 0.360285 S\n0.166539 0.833461 0.857686 S\n0.167483 0.832517 0.360285 S\n0.666667 0.333333 0.868904 S\n0.666667 0.333333 0.352819 S\n0.666923 0.833461 0.857686 S\n0.665033 0.832517 0.360285 S\n",
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{
"id": "mp-802343",
"created_at": "2022-09-04T14:40:20.645535Z",
"structure_string": "Cr5 Si4 O14\n1.0\n7.397741 0.000000 0.000000\n-2.966000 7.302521 0.000000\n-1.569824 -0.739740 5.399146\nCr Si O\n5 4 14\ndirect\n0.000000 0.000000 0.000000 Cr\n0.811782 0.074515 0.388294 Cr\n0.698407 0.644922 0.581288 Cr\n0.301593 0.355078 0.418712 Cr\n0.188218 0.925485 0.611706 Cr\n0.864498 0.497391 0.233412 Si\n0.390295 0.777747 0.209322 Si\n0.609705 0.222253 0.790678 Si\n0.135502 0.502609 0.766588 Si\n0.581609 0.861416 0.206653 O\n0.956688 0.784518 0.349337 O\n0.261056 0.547605 0.007945 O\n0.748753 0.413943 0.356366 O\n0.262021 0.009211 0.223015 O\n0.428504 0.660367 0.405105 O\n0.028477 0.315336 0.234981 O\n0.971523 0.684664 0.765019 O\n0.571496 0.339633 0.594895 O\n0.737979 0.990789 0.776985 O\n0.251247 0.586057 0.643634 O\n0.738944 0.452395 0.992055 O\n0.043312 0.215482 0.650663 O\n0.418391 0.138584 0.793347 O\n",
"nsites": 23,
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"elements": [
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],
"chemical_system": "Cr-O-Si",
"density": 3.3949014173150487,
"density_atomic": 0.07885528898186012,
"volume": 291.67352370353905,
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"formula_full": "Cr5 Si4 O14",
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"spacegroup": 2
},
{
"id": "mp-1178074",
"created_at": "2022-09-04T14:40:25.982751Z",
"structure_string": "Li15 Fe15 Si1 O32\n1.0\n6.686662 0.000000 0.000000\n-0.021718 10.630382 0.000000\n-0.014703 -0.085634 10.677618\nLi Fe Si O\n15 15 1 32\ndirect\n0.754759 0.904641 0.899451 Li\n0.495526 0.905277 0.650287 Li\n0.514320 0.838279 0.167383 Li\n0.249731 0.660859 0.658072 Li\n0.253329 0.599682 0.166758 Li\n0.998147 0.593360 0.410633 Li\n0.002521 0.662195 0.894604 Li\n0.501409 0.339572 0.095182 Li\n0.499534 0.403410 0.594132 Li\n0.750885 0.403313 0.841185 Li\n0.750054 0.341800 0.341772 Li\n0.000871 0.158895 0.839024 Li\n0.996543 0.093762 0.339215 Li\n0.248476 0.093519 0.096004 Li\n0.249130 0.159285 0.594677 Li\n0.246349 0.910028 0.909493 Fe\n0.996485 0.904629 0.659339 Fe\n0.244814 0.833495 0.398889 Fe\n0.746998 0.657591 0.663543 Fe\n0.500993 0.661567 0.910329 Fe\n0.751952 0.595973 0.165235 Fe\n0.500923 0.586551 0.415125 Fe\n0.000736 0.408937 0.590739 Fe\n0.252678 0.404559 0.838013 Fe\n0.003889 0.338225 0.092146 Fe\n0.248645 0.338376 0.339570 Fe\n0.501097 0.157639 0.840652 Fe\n0.749306 0.160750 0.593582 Fe\n0.499302 0.091716 0.338454 Fe\n0.755408 0.089372 0.089965 Fe\n0.000132 0.845757 0.155308 Si\n0.468814 0.916341 0.332701 O\n0.791391 0.908250 0.098630 O\n0.207794 0.899297 0.087508 O\n0.019147 0.890439 0.302596 O\n0.016184 0.842862 0.831167 O\n0.232501 0.845286 0.577576 O\n0.752550 0.829377 0.617041 O\n0.486489 0.833949 0.854097 O\n0.263099 0.659469 0.349025 O\n0.989376 0.692975 0.116179 O\n0.514031 0.660957 0.089700 O\n0.739666 0.634709 0.336078 O\n0.739393 0.597519 0.836767 O\n0.505959 0.593667 0.593642 O\n0.990708 0.587413 0.602721 O\n0.261356 0.584087 0.850073 O\n0.764873 0.417480 0.148513 O\n0.489307 0.406401 0.404072 O\n0.009608 0.400003 0.412619 O\n0.240196 0.403331 0.168397 O\n0.238325 0.344050 0.667187 O\n0.013428 0.342370 0.913699 O\n0.490474 0.329115 0.902139 O\n0.762626 0.332740 0.655247 O\n0.989433 0.167820 0.155567 O\n0.258318 0.166687 0.399992 O\n0.738644 0.154534 0.415124 O\n0.515952 0.149641 0.164524 O\n0.509700 0.097999 0.669348 O\n0.742072 0.094414 0.912724 O\n0.259804 0.088138 0.905442 O\n0.988040 0.084862 0.655943 O\n",
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"density": 3.2420713384027953,
"density_atomic": 0.08300570220715286,
"volume": 758.9840013975701,
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"formula_full": "Li15 Fe15 Si1 O32",
"formula_reduced": "Li15Fe15SiO32",
"formula_anonymous": "AB15C15D32",
"energy": -440.93326965,
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"updated_at": "2021-11-28T01:34:57.610000Z",
"spacegroup": 1
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{
"id": "mp-759789",
"created_at": "2022-09-04T14:40:24.772230Z",
"structure_string": "Li10 V6 P16 O58\n1.0\n4.899291 8.489587 0.000000\n-4.899291 8.489587 0.000000\n0.000000 0.018162 13.926648\nLi V P O\n10 6 16 58\ndirect\n0.907017 0.321834 0.939037 Li\n0.905078 0.772056 0.439774 Li\n0.772056 0.905078 0.939774 Li\n0.679963 0.094726 0.558283 Li\n0.674504 0.230048 0.060923 Li\n0.321834 0.907017 0.439037 Li\n0.228195 0.090297 0.059282 Li\n0.090297 0.228195 0.559282 Li\n0.230048 0.674504 0.560923 Li\n0.094726 0.679963 0.058283 Li\n0.001037 0.565913 0.250763 V\n0.570107 0.433167 0.253971 V\n0.565913 0.001037 0.750763 V\n0.430469 0.000346 0.248224 V\n0.433167 0.570107 0.753971 V\n0.000346 0.430469 0.748224 V\n0.911550 0.319523 0.158803 P\n0.766624 0.317975 0.656504 P\n0.911979 0.769602 0.657192 P\n0.665600 0.668423 0.373287 P\n0.668423 0.665600 0.873287 P\n0.769602 0.911979 0.157192 P\n0.678959 0.087978 0.341166 P\n0.317975 0.766624 0.156504 P\n0.683583 0.229647 0.842975 P\n0.319523 0.911550 0.658803 P\n0.230629 0.087331 0.843075 P\n0.334277 0.334848 0.127170 P\n0.334848 0.334277 0.627170 P\n0.087331 0.230629 0.343075 P\n0.229647 0.683583 0.342975 P\n0.087978 0.678959 0.841166 P\n0.005724 0.238810 0.434304 O\n0.913846 0.337641 0.657694 O\n0.792204 0.211412 0.752844 O\n0.756441 0.246222 0.933827 O\n0.898700 0.479981 0.175550 O\n0.745551 0.335206 0.160732 O\n0.812689 0.512968 0.832909 O\n0.901980 0.618660 0.676288 O\n0.002034 0.758529 0.930760 O\n0.917635 0.745814 0.159315 O\n0.667602 0.517243 0.325893 O\n0.813590 0.672404 0.333217 O\n0.615968 0.478515 0.677866 O\n0.665006 0.663864 0.479815 O\n0.663864 0.665006 0.979815 O\n0.478515 0.615968 0.177866 O\n0.672404 0.813590 0.833217 O\n0.517243 0.667602 0.825893 O\n0.745814 0.917635 0.659315 O\n0.790569 0.998648 0.249982 O\n0.757980 0.000817 0.068075 O\n0.758529 0.002034 0.430760 O\n0.618660 0.901980 0.176288 O\n0.512968 0.812689 0.332909 O\n0.335206 0.745551 0.660732 O\n0.665797 0.082575 0.843272 O\n0.479981 0.898700 0.675550 O\n0.755580 0.235521 0.570941 O\n0.246222 0.756441 0.433827 O\n0.520174 0.097803 0.324372 O\n0.337641 0.913846 0.157694 O\n0.211412 0.792204 0.252844 O\n0.659632 0.254917 0.335622 O\n0.487184 0.184495 0.669799 O\n0.377352 0.101950 0.823487 O\n0.238810 0.005724 0.934304 O\n0.239373 0.998282 0.568259 O\n0.208650 0.999431 0.750422 O\n0.254766 0.081463 0.338830 O\n0.488360 0.328758 0.169747 O\n0.521454 0.381159 0.823824 O\n0.326235 0.187562 0.167338 O\n0.336868 0.332698 0.520827 O\n0.332698 0.336868 0.020827 O\n0.381159 0.521454 0.323824 O\n0.187562 0.326235 0.667338 O\n0.328758 0.488360 0.669747 O\n0.081463 0.254766 0.838830 O\n0.999431 0.208650 0.250422 O\n0.998282 0.239373 0.068259 O\n0.101950 0.377352 0.323487 O\n0.184495 0.487184 0.169799 O\n0.254917 0.659632 0.835622 O\n0.097803 0.520174 0.824372 O\n0.235521 0.755580 0.070941 O\n0.082575 0.665797 0.343272 O\n0.000817 0.757980 0.568075 O\n0.998648 0.790569 0.749982 O\n",
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{
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"structure_string": "Sr4 P4 O16\n1.0\n-6.884542 0.000000 0.000000\n-0.052071 -7.279881 0.000000\n0.858864 1.426338 7.117272\nSr P O\n4 4 16\ndirect\n0.447037 0.304766 0.244631 Sr\n0.552963 0.695234 0.755369 Sr\n0.857609 0.184476 0.689024 Sr\n0.142391 0.815524 0.310976 Sr\n0.623472 0.796155 0.289757 P\n0.376528 0.203845 0.710243 P\n0.949718 0.295355 0.217266 P\n0.050282 0.704645 0.782734 P\n0.804968 0.874840 0.425305 O\n0.195032 0.125160 0.574695 O\n0.506487 0.660675 0.377556 O\n0.493513 0.339325 0.622444 O\n0.683363 0.695957 0.097210 O\n0.316637 0.304043 0.902790 O\n0.485343 0.956875 0.248053 O\n0.514657 0.043125 0.751947 O\n0.072995 0.115367 0.177223 O\n0.927005 0.884633 0.822777 O\n0.814971 0.307902 0.035714 O\n0.185029 0.692098 0.964286 O\n0.097850 0.460466 0.274049 O\n0.902150 0.539534 0.725951 O\n0.816299 0.290685 0.371793 O\n0.183701 0.709315 0.628207 O\n",
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{
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"structure_string": "Mg2 C8 O12\n1.0\n3.618506 6.991649 0.000000\n-3.618506 6.991649 0.000000\n0.000000 3.850572 6.282703\nMg C O\n2 8 12\ndirect\n0.500000 0.000000 0.500000 Mg\n0.000000 0.500000 0.000000 Mg\n0.926310 0.156559 0.660789 C\n0.843441 0.073690 0.839211 C\n0.073690 0.843441 0.339211 C\n0.156559 0.926310 0.160789 C\n0.021929 0.251237 0.445235 C\n0.748763 0.978071 0.054765 C\n0.978071 0.748763 0.554765 C\n0.251237 0.021929 0.945235 C\n0.209357 0.231222 0.405298 O\n0.768778 0.790643 0.094702 O\n0.790643 0.768778 0.594702 O\n0.231222 0.209357 0.905298 O\n0.915378 0.345467 0.312868 O\n0.654533 0.084622 0.187132 O\n0.084622 0.654533 0.687132 O\n0.345467 0.915378 0.812868 O\n0.521697 0.753663 0.422065 O\n0.246337 0.478303 0.077935 O\n0.478303 0.246337 0.577935 O\n0.753663 0.521697 0.922065 O\n",
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{
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{
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{
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{
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"structure_string": "Ca32 Mn28 Al4 O94\n1.0\n10.816324 0.000544 -0.037121\n0.000759 15.080975 0.000675\n-0.036703 0.000474 10.670971\nCa Mn Al O\n32 28 4 94\ndirect\n0.022272 0.125288 0.497333 Ca\n0.020617 0.120370 0.992549 Ca\n0.023966 0.625204 0.494926 Ca\n0.023530 0.625080 0.996344 Ca\n0.525407 0.128390 0.497070 Ca\n0.525017 0.125373 0.995976 Ca\n0.523091 0.624452 0.495432 Ca\n0.521911 0.624963 0.996798 Ca\n0.477551 0.376154 0.005581 Ca\n0.476480 0.374532 0.504510 Ca\n0.476121 0.874305 0.002263 Ca\n0.479466 0.870778 0.506745 Ca\n0.974301 0.378201 0.002125 Ca\n0.978568 0.375387 0.503311 Ca\n0.977062 0.874673 0.005313 Ca\n0.974589 0.874961 0.503816 Ca\n0.234342 0.378396 0.251012 Ca\n0.227544 0.375182 0.747216 Ca\n0.228244 0.875681 0.245971 Ca\n0.229018 0.875937 0.747922 Ca\n0.726284 0.373116 0.243963 Ca\n0.727240 0.374638 0.745702 Ca\n0.729772 0.873748 0.245631 Ca\n0.726762 0.875427 0.744972 Ca\n0.264976 0.128269 0.249368 Ca\n0.270938 0.125935 0.750451 Ca\n0.273120 0.625309 0.254132 Ca\n0.272542 0.625176 0.754396 Ca\n0.770698 0.121884 0.255803 Ca\n0.773045 0.124948 0.754775 Ca\n0.773255 0.624937 0.254684 Ca\n0.772820 0.625209 0.754586 Ca\n0.003824 0.002927 0.249849 Mn\n0.997274 0.998722 0.750965 Mn\n0.000411 0.498280 0.249297 Mn\n0.000064 0.500116 0.749281 Mn\n0.498284 0.000216 0.748092 Mn\n0.500661 0.500511 0.250057 Mn\n0.500160 0.499536 0.749990 Mn\n0.250540 0.002344 0.003386 Mn\n0.249265 0.498134 0.999739 Mn\n0.250376 0.500400 0.500737 Mn\n0.750933 0.999160 0.997459 Mn\n0.747666 0.000216 0.498660 Mn\n0.749536 0.500388 0.999755 Mn\n0.750405 0.499365 0.499677 Mn\n0.249399 0.248055 0.497692 Mn\n0.249814 0.750100 0.000251 Mn\n0.250667 0.752452 0.499059 Mn\n0.752258 0.249619 0.001668 Mn\n0.749393 0.249824 0.502694 Mn\n0.749784 0.750083 0.000030 Mn\n0.750431 0.749596 0.500133 Mn\n0.001462 0.249492 0.752103 Mn\n0.000639 0.750513 0.249939 Mn\n0.000116 0.750283 0.749945 Mn\n0.496512 0.248357 0.249501 Mn\n0.502597 0.249262 0.749034 Mn\n0.499458 0.752924 0.251044 Mn\n0.500030 0.749593 0.750518 Mn\n0.513869 0.998832 0.230036 Al\n0.230198 0.996151 0.513312 Al\n0.269559 0.246525 0.985607 Al\n0.985077 0.249000 0.269557 Al\n0.105196 0.267586 0.603959 O\n0.103844 0.770281 0.102886 O\n0.104466 0.771601 0.602655 O\n0.603958 0.268622 0.104038 O\n0.602982 0.269663 0.601851 O\n0.604180 0.771732 0.103877 O\n0.605355 0.768983 0.604598 O\n0.394944 0.229441 0.396099 O\n0.401696 0.229668 0.890715 O\n0.396254 0.730768 0.397208 O\n0.395869 0.729801 0.897052 O\n0.890492 0.229583 0.402746 O\n0.897573 0.229745 0.898530 O\n0.895811 0.729712 0.396752 O\n0.895878 0.729241 0.896975 O\n0.141189 0.233067 0.349794 O\n0.141515 0.231397 0.865117 O\n0.146473 0.730219 0.352771 O\n0.146431 0.729774 0.852959 O\n0.645658 0.229350 0.352294 O\n0.649146 0.229520 0.852593 O\n0.645778 0.730582 0.353742 O\n0.645764 0.729293 0.853582 O\n0.348985 0.268195 0.142464 O\n0.353231 0.269426 0.646580 O\n0.353603 0.770806 0.147292 O\n0.354444 0.771218 0.647003 O\n0.867277 0.270324 0.141454 O\n0.854013 0.271059 0.649154 O\n0.853968 0.770488 0.146925 O\n0.854344 0.770785 0.647038 O\n0.354961 0.480151 0.146158 O\n0.353840 0.479445 0.647625 O\n0.357457 0.983288 0.151313 O\n0.358178 0.981636 0.634290 O\n0.853323 0.479134 0.146902 O\n0.853876 0.479223 0.646881 O\n0.855325 0.980823 0.147029 O\n0.851135 0.979521 0.646898 O\n0.150435 0.019046 0.357053 O\n0.146028 0.020545 0.853775 O\n0.146361 0.519761 0.353244 O\n0.146088 0.520154 0.852618 O\n0.632491 0.020480 0.358535 O\n0.645624 0.020866 0.850736 O\n0.646287 0.520504 0.352858 O\n0.646078 0.520973 0.853095 O\n0.395019 0.021266 0.896277 O\n0.395627 0.520067 0.396654 O\n0.395264 0.518007 0.897217 O\n0.894622 0.022137 0.395214 O\n0.894986 0.019277 0.895835 O\n0.897261 0.518112 0.396771 O\n0.896657 0.519342 0.897766 O\n0.103832 0.479207 0.102895 O\n0.104164 0.479596 0.603133 O\n0.104959 0.980933 0.103785 O\n0.098363 0.979939 0.609199 O\n0.604305 0.479565 0.103346 O\n0.604049 0.479602 0.602976 O\n0.609580 0.979773 0.097403 O\n0.602449 0.979346 0.601462 O\n0.015093 0.370716 0.276939 O\n0.010120 0.375251 0.788911 O\n0.010191 0.876020 0.289487 O\n0.009924 0.874357 0.791543 O\n0.508125 0.374395 0.288743 O\n0.510199 0.374837 0.789875 O\n0.505871 0.880301 0.288228 O\n0.509261 0.875042 0.788695 O\n0.484402 0.120767 0.222436 O\n0.490435 0.124829 0.708930 O\n0.490586 0.626132 0.211371 O\n0.489520 0.624740 0.710595 O\n0.995935 0.130420 0.211837 O\n0.990671 0.124875 0.711526 O\n0.990340 0.624348 0.211001 O\n0.989768 0.625057 0.709982 O\n0.237514 0.129877 0.036666 O\n0.250698 0.120340 0.527788 O\n0.240449 0.624291 0.039018 O\n0.240772 0.626036 0.539197 O\n0.740602 0.125067 0.040326 O\n0.738760 0.124891 0.541267 O\n0.739920 0.625263 0.039875 O\n0.740805 0.624813 0.539308 O\n0.259788 0.374630 0.462641 O\n0.248240 0.370400 0.970681 O\n0.261850 0.879589 0.462023 O\n0.260024 0.876036 0.962511 O\n0.760112 0.374960 0.460065 O\n0.758902 0.375265 0.960809 O\n0.759355 0.875266 0.459726 O\n0.761587 0.874543 0.958628 O\n",
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{
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}