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{
"count": 146323,
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{
"id": "mp-1247587",
"created_at": "2022-09-04T14:39:30.944774Z",
"structure_string": "Ca32 Mn28 Al4 O86\n1.0\n10.911723 0.007775 -0.129883\n0.012576 15.271223 -0.017575\n-0.126543 -0.011493 10.839343\nCa Mn Al O\n32 28 4 86\ndirect\n0.002006 0.113506 0.503582 Ca\n0.008928 0.113458 0.007899 Ca\n0.008480 0.623483 0.505951 Ca\n0.015742 0.619715 0.993654 Ca\n0.538320 0.125133 0.496305 Ca\n0.529811 0.123797 -0.000021 Ca\n0.529959 0.634995 0.484714 Ca\n0.539435 0.630406 0.987132 Ca\n0.498997 0.358965 0.999894 Ca\n0.510514 0.360201 0.489527 Ca\n0.499623 0.889430 0.985502 Ca\n0.479247 0.878330 0.517737 Ca\n0.961484 0.379702 0.007748 Ca\n0.961455 0.384796 0.502309 Ca\n0.969587 0.881609 0.999416 Ca\n0.971069 0.871925 0.506865 Ca\n0.232629 0.374915 0.249550 Ca\n0.231704 0.392262 0.765787 Ca\n0.237651 0.892970 0.258665 Ca\n0.228482 0.875220 0.743968 Ca\n0.735260 0.362785 0.244205 Ca\n0.743013 0.364677 0.754491 Ca\n0.750826 0.884189 0.251136 Ca\n0.723922 0.879764 0.741485 Ca\n0.259714 0.129109 0.230277 Ca\n0.263558 0.117119 0.762531 Ca\n0.233268 0.617529 0.266243 Ca\n0.229704 0.634781 0.725526 Ca\n0.769419 0.120031 0.258155 Ca\n0.777766 0.122295 0.757436 Ca\n0.786180 0.623820 0.254848 Ca\n0.777524 0.626496 0.756584 Ca\n0.006314 0.002818 0.252068 Mn\n0.998974 0.997843 0.750708 Mn\n0.995274 0.491587 0.254215 Mn\n0.992802 0.496706 0.754096 Mn\n0.495093 0.005882 0.746298 Mn\n0.509813 0.489716 0.233645 Mn\n0.506324 0.489337 0.730818 Mn\n0.252352 0.998521 0.001123 Mn\n0.243793 0.500344 0.017885 Mn\n0.242547 0.494554 0.513707 Mn\n0.750819 0.000000 0.997707 Mn\n0.747100 0.999143 0.500016 Mn\n0.745430 0.501811 0.997807 Mn\n0.743244 0.502650 0.495849 Mn\n0.252576 0.243298 0.477959 Mn\n0.269536 0.736152 0.971277 Mn\n0.249207 0.754011 0.487113 Mn\n0.759793 0.244432 0.006643 Mn\n0.755649 0.248669 0.505238 Mn\n0.750426 0.752084 0.998563 Mn\n0.751316 0.748741 0.502652 Mn\n0.006029 0.250088 0.763360 Mn\n0.996923 0.753911 0.258209 Mn\n0.993043 0.752539 0.750776 Mn\n0.499605 0.242899 0.249821 Mn\n0.511200 0.243953 0.756448 Mn\n0.517563 0.766278 0.258169 Mn\n0.499228 0.750615 0.743557 Mn\n0.512726 0.000137 0.232073 Al\n0.227294 0.999532 0.516683 Al\n0.273561 0.251047 0.978972 Al\n0.984823 0.247027 0.272855 Al\n0.101779 0.764474 0.611910 O\n0.609102 0.260943 0.113032 O\n0.614143 0.267853 0.613781 O\n0.587616 0.767637 0.097655 O\n0.596274 0.760650 0.596353 O\n0.408841 0.225782 0.402195 O\n0.409270 0.227274 0.895400 O\n0.400640 0.709697 0.350278 O\n0.395827 0.692686 0.862554 O\n0.897119 0.231418 0.408637 O\n0.904793 0.232179 0.911621 O\n0.894812 0.732264 0.406886 O\n0.892817 0.730929 0.901443 O\n0.144160 0.241355 0.335649 O\n0.173145 0.248417 0.824361 O\n0.158754 0.748951 0.328355 O\n0.130686 0.731396 0.863591 O\n0.649366 0.227727 0.358004 O\n0.660876 0.228417 0.862604 O\n0.654251 0.722901 0.349936 O\n0.641043 0.726435 0.850739 O\n0.355003 0.265773 0.144810 O\n0.354933 0.758004 0.635630 O\n0.871043 0.268560 0.148413 O\n0.870557 0.274552 0.642645 O\n0.860242 0.775760 0.141765 O\n0.846742 0.771735 0.650749 O\n0.349785 0.496603 0.170563 O\n0.348620 0.508926 0.663557 O\n0.359468 0.991960 0.147218 O\n0.351274 0.987464 0.634093 O\n0.847776 0.480087 0.153305 O\n0.845074 0.477551 0.648489 O\n0.862456 0.980723 0.136229 O\n0.852866 0.979686 0.645118 O\n0.163587 0.021942 0.361384 O\n0.147306 0.008644 0.851951 O\n0.154775 0.495749 0.360379 O\n0.155699 0.521917 0.864388 O\n0.632691 0.020594 0.359349 O\n0.639227 0.025510 0.852975 O\n0.630845 0.532133 0.342236 O\n0.629156 0.527860 0.840597 O\n0.395597 0.022782 0.894053 O\n0.886672 0.014439 0.390311 O\n0.892881 0.017716 0.891698 O\n0.893646 0.518350 0.399690 O\n0.890791 0.516156 0.900167 O\n0.095693 0.472889 0.115926 O\n0.095680 0.477670 0.617281 O\n0.112044 0.977904 0.103730 O\n0.095354 0.978031 0.606854 O\n0.587472 0.492613 0.078826 O\n0.585413 0.493070 0.576313 O\n0.615059 0.981247 0.106415 O\n0.600345 0.986275 0.604339 O\n0.003722 0.369797 0.288091 O\n0.010432 0.374936 0.796544 O\n0.011119 0.878853 0.287226 O\n0.008468 0.875068 0.790500 O\n0.508468 0.370536 0.283675 O\n0.483015 0.371467 0.781810 O\n0.482163 0.888638 0.293060 O\n0.501944 0.881221 0.774691 O\n0.484840 0.120105 0.221591 O\n0.474860 0.130587 0.699003 O\n0.994689 0.127948 0.221465 O\n0.998772 0.125946 0.717920 O\n0.007162 0.626734 0.218570 O\n0.991980 0.624089 0.717651 O\n0.212068 0.148091 0.026874 O\n0.224847 0.131420 0.542873 O\n0.242097 0.628361 0.051734 O\n0.233583 0.622955 0.504614 O\n0.749090 0.122038 0.043972 O\n0.751324 0.124790 0.542620 O\n0.744254 0.628471 0.040535 O\n0.742990 0.625474 0.542141 O\n0.284776 0.366171 0.508666 O\n0.271895 0.375786 0.978655 O\n0.266101 0.880935 0.468705 O\n0.288495 0.855692 0.979513 O\n0.744537 0.376175 0.459875 O\n0.746252 0.373437 0.969573 O\n0.750241 0.873541 0.463940 O\n0.749533 0.876375 0.955823 O\n",
"nsites": 150,
"nelements": 4,
"elements": [
"Ca",
"Mn",
"Al",
"O"
],
"chemical_system": "Al-Ca-Mn-O",
"density": 3.95800676095651,
"density_atomic": 0.08305815478749576,
"volume": 1805.9635490792555,
"volume_molar": 7.250511133322963,
"formula_full": "Ca32 Mn28 Al4 O86",
"formula_reduced": "Ca16Mn14Al2O43",
"formula_anonymous": "A2B14C16D43",
"energy": -1152.50699527,
"energy_per_atom": -7.683379968466667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1046.72099527,
"band_gap": 0.0876999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 99.9999982,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:25.829000Z",
"spacegroup": 1
},
{
"id": "mp-1247668",
"created_at": "2022-09-04T14:44:00.585626Z",
"structure_string": "Ca32 Mn28 Al4 O90\n1.0\n10.887831 0.003382 -0.076352\n0.005266 15.149936 0.002955\n-0.075171 0.002416 10.746709\nCa Mn Al O\n32 28 4 90\ndirect\n0.013340 0.116501 0.495613 Ca\n0.018158 0.115802 0.996952 Ca\n0.021522 0.627892 0.497638 Ca\n0.022128 0.626151 0.994589 Ca\n0.534360 0.124432 0.496045 Ca\n0.526184 0.124751 0.995074 Ca\n0.527427 0.632796 0.508220 Ca\n0.525685 0.625578 0.979236 Ca\n0.484288 0.372639 0.994871 Ca\n0.491071 0.371674 0.506406 Ca\n0.478917 0.873757 0.999761 Ca\n0.479047 0.873171 0.509093 Ca\n0.971454 0.380138 0.002115 Ca\n0.964299 0.382481 0.500420 Ca\n0.977839 0.874456 0.005316 Ca\n0.973803 0.873101 0.504357 Ca\n0.234182 0.379653 0.247354 Ca\n0.232028 0.389756 0.765765 Ca\n0.231497 0.876342 0.244916 Ca\n0.228637 0.873911 0.748370 Ca\n0.729731 0.367089 0.240676 Ca\n0.728355 0.375301 0.748121 Ca\n0.730158 0.875173 0.245244 Ca\n0.727028 0.875312 0.743484 Ca\n0.262530 0.124894 0.238388 Ca\n0.267631 0.116752 0.759253 Ca\n0.245811 0.633383 0.245150 Ca\n0.270337 0.628228 0.754340 Ca\n0.773062 0.120144 0.256934 Ca\n0.776525 0.122933 0.755717 Ca\n0.779771 0.626168 0.256508 Ca\n0.774627 0.626745 0.753679 Ca\n0.003816 0.001848 0.249459 Mn\n0.997326 0.997888 0.750268 Mn\n0.000795 0.497694 0.250178 Mn\n0.996443 0.499250 0.750250 Mn\n0.497550 0.000953 0.745687 Mn\n0.510075 0.489454 0.239513 Mn\n0.500377 0.499725 0.748139 Mn\n0.251111 0.001099 0.002553 Mn\n0.249772 0.500833 0.003148 Mn\n0.240304 0.497917 0.507850 Mn\n0.750265 0.998606 0.996984 Mn\n0.748087 0.999754 0.497861 Mn\n0.751850 0.501235 0.997813 Mn\n0.746756 0.501924 0.499813 Mn\n0.250745 0.242363 0.471949 Mn\n0.249770 0.751016 0.999228 Mn\n0.251324 0.750918 0.498339 Mn\n0.756049 0.246459 0.005988 Mn\n0.750859 0.249682 0.502628 Mn\n0.749828 0.750179 0.000255 Mn\n0.750400 0.750606 0.498342 Mn\n0.998024 0.249369 0.760993 Mn\n0.999602 0.752626 0.250387 Mn\n0.999718 0.750478 0.749688 Mn\n0.498870 0.245106 0.249568 Mn\n0.513662 0.245058 0.753771 Mn\n0.498804 0.760121 0.253693 Mn\n0.499604 0.751347 0.750368 Mn\n0.515086 0.000623 0.230283 Al\n0.228844 0.995109 0.513909 Al\n0.271499 0.246596 0.983281 Al\n0.982167 0.249224 0.269964 Al\n0.105614 0.769713 0.104764 O\n0.106033 0.770388 0.603372 O\n0.601509 0.269203 0.107337 O\n0.604672 0.266858 0.603910 O\n0.601309 0.766596 0.104677 O\n0.603984 0.767702 0.603775 O\n0.407674 0.224888 0.400992 O\n0.400242 0.230520 0.885550 O\n0.392989 0.718280 0.388836 O\n0.394285 0.731481 0.895486 O\n0.894850 0.232171 0.407373 O\n0.899994 0.230007 0.910464 O\n0.894824 0.730227 0.394312 O\n0.894700 0.729157 0.896076 O\n0.135098 0.231846 0.341235 O\n0.155859 0.237126 0.846084 O\n0.141975 0.732421 0.357635 O\n0.145706 0.731291 0.852919 O\n0.649824 0.228399 0.350286 O\n0.657456 0.227729 0.861398 O\n0.642685 0.728342 0.353024 O\n0.644650 0.729013 0.854053 O\n0.347760 0.266108 0.144251 O\n0.353455 0.762017 0.147659 O\n0.355964 0.770978 0.644128 O\n0.868064 0.271074 0.147906 O\n0.861830 0.275675 0.644660 O\n0.854019 0.770507 0.147423 O\n0.854871 0.771841 0.644934 O\n0.355573 0.498429 0.163176 O\n0.360356 0.478434 0.637980 O\n0.356627 0.985127 0.147391 O\n0.356075 0.982578 0.631709 O\n0.852232 0.479835 0.150370 O\n0.850553 0.478509 0.646288 O\n0.857604 0.978288 0.144595 O\n0.852631 0.979208 0.645937 O\n0.153619 0.021218 0.359987 O\n0.142732 0.017664 0.855323 O\n0.155562 0.514691 0.353065 O\n0.148834 0.518773 0.853780 O\n0.637016 0.024088 0.357479 O\n0.643111 0.023467 0.851376 O\n0.625014 0.530788 0.355836 O\n0.647109 0.520275 0.850195 O\n0.392547 0.021732 0.894326 O\n0.394562 0.512916 0.898124 O\n0.893720 0.018987 0.391377 O\n0.892875 0.020405 0.893252 O\n0.896754 0.518122 0.396159 O\n0.897424 0.518512 0.899666 O\n0.105305 0.478741 0.105782 O\n0.096780 0.476616 0.610339 O\n0.106707 0.981404 0.105291 O\n0.097834 0.978754 0.608584 O\n0.604334 0.484977 0.094722 O\n0.602099 0.483271 0.601215 O\n0.610102 0.978481 0.098305 O\n0.602975 0.980650 0.601763 O\n0.017042 0.371756 0.281691 O\n0.015966 0.374322 0.787824 O\n0.012729 0.876526 0.290120 O\n0.010333 0.874680 0.791803 O\n0.500435 0.371857 0.294879 O\n0.501444 0.372101 0.778135 O\n0.497365 0.890686 0.294821 O\n0.508899 0.876245 0.786779 O\n0.482969 0.120102 0.218641 O\n0.482528 0.126335 0.703694 O\n0.486894 0.625208 0.717693 O\n0.993221 0.128614 0.212512 O\n0.994774 0.126750 0.710150 O\n0.998843 0.624755 0.212793 O\n0.989988 0.624891 0.710967 O\n0.233119 0.131638 0.030460 O\n0.236847 0.126920 0.538351 O\n0.238456 0.625009 0.033735 O\n0.244455 0.623667 0.536684 O\n0.741305 0.122897 0.044615 O\n0.744979 0.125578 0.542052 O\n0.738764 0.625835 0.041094 O\n0.743738 0.625840 0.538217 O\n0.265909 0.366581 0.480867 O\n0.253183 0.371060 0.981172 O\n0.263249 0.878309 0.460635 O\n0.262745 0.875923 0.963948 O\n0.749579 0.376801 0.457394 O\n0.757099 0.375675 0.963521 O\n0.756450 0.874946 0.459069 O\n0.760536 0.874588 0.957903 O\n",
"nsites": 154,
"nelements": 4,
"elements": [
"Ca",
"Mn",
"Al",
"O"
],
"chemical_system": "Al-Ca-Mn-O",
"density": 4.092497397605531,
"density_atomic": 0.08687892370647163,
"volume": 1772.5818119053022,
"volume_molar": 6.931647519421801,
"formula_full": "Ca32 Mn28 Al4 O90",
"formula_reduced": "Ca16Mn14Al2O45",
"formula_anonymous": "A2B14C16D45",
"energy": -1180.3217893800002,
"energy_per_atom": -7.664427203766235,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1071.78778938,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 92.0000024,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:08.722000Z",
"spacegroup": 1
},
{
"id": "mp-1247697",
"created_at": "2022-09-04T14:40:23.860218Z",
"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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"elements": [
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],
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"density": 4.228659917401827,
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"formula_full": "Ca32 Mn28 Al4 O94",
"formula_reduced": "Ca16Mn14Al2O47",
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"updated_at": "2021-11-28T01:34:48.931000Z",
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},
{
"id": "mp-695096",
"created_at": "2022-09-04T14:40:30.843235Z",
"structure_string": "La16 Mg2 Ga14 O47\n1.0\n5.536011 0.000000 0.000000\n-0.097816 9.680727 0.000000\n-0.224059 -3.337712 18.232385\nLa Mg Ga O\n16 2 14 47\ndirect\n0.489329 0.174362 0.062766 La\n0.995067 0.436884 0.311187 La\n0.016881 0.696612 0.062796 La\n0.500265 0.687855 0.563368 La\n0.497975 0.940390 0.312992 La\n0.487845 0.570047 0.195022 La\n0.002986 0.936128 0.811968 La\n0.000220 0.187381 0.562606 La\n0.997452 0.066145 0.188399 La\n0.001388 0.812828 0.437173 La\n0.499568 0.437481 0.810180 La\n0.500787 0.062794 0.688440 La\n0.498498 0.312886 0.437151 La\n0.997731 0.311267 0.936364 La\n0.999994 0.563048 0.687827 La\n0.501925 0.808927 0.937717 La\n0.022211 0.368593 0.127833 Mg\n0.481921 0.503392 0.993499 Mg\n0.996025 0.002492 0.998474 Ga\n0.498655 0.625584 0.376932 Ga\n0.507206 0.872809 0.125472 Ga\n0.000002 0.875189 0.624746 Ga\n0.000249 0.125689 0.375266 Ga\n0.992135 0.750847 0.249861 Ga\n0.503602 0.125668 0.876963 Ga\n0.500432 0.374682 0.624442 Ga\n0.500296 0.000475 0.500451 Ga\n0.502365 0.248306 0.248731 Ga\n0.999769 0.623206 0.875553 Ga\n0.000114 0.249948 0.750059 Ga\n0.999347 0.500019 0.500186 Ga\n0.499284 0.750746 0.750185 Ga\n0.773383 0.279990 0.185061 O\n0.964806 0.549440 0.201672 O\n0.986933 0.205321 0.042548 O\n0.216749 0.955101 0.079930 O\n0.213600 0.699035 0.326751 O\n0.215715 0.478392 0.065550 O\n0.284240 0.528038 0.438059 O\n0.286195 0.778081 0.189190 O\n0.288078 0.287151 0.173193 O\n0.496880 0.795070 0.455050 O\n0.504282 0.041821 0.204962 O\n0.495925 0.456377 0.296397 O\n0.515650 0.703322 0.049576 O\n0.714361 0.954918 0.580046 O\n0.716990 0.206670 0.329175 O\n0.708866 0.724497 0.313463 O\n0.717957 0.970156 0.062234 O\n0.784615 0.777898 0.687593 O\n0.784472 0.027179 0.437286 O\n0.791252 0.800458 0.170916 O\n0.786237 0.544773 0.419407 O\n0.001011 0.045649 0.704844 O\n0.998993 0.294979 0.455057 O\n0.998405 0.705486 0.544496 O\n0.000310 0.955686 0.295871 O\n0.214821 0.455173 0.579939 O\n0.221880 0.206879 0.830516 O\n0.213989 0.972096 0.561891 O\n0.215983 0.222449 0.313359 O\n0.284905 0.277965 0.687460 O\n0.286844 0.027253 0.938111 O\n0.284957 0.795671 0.669307 O\n0.284530 0.044780 0.420444 O\n0.500755 0.545567 0.703896 O\n0.518911 0.292128 0.960779 O\n0.499110 0.205244 0.544523 O\n0.498879 0.954975 0.794775 O\n0.712671 0.702067 0.830617 O\n0.714698 0.472427 0.562062 O\n0.717436 0.222161 0.813115 O\n0.801459 0.528310 0.943013 O\n0.783720 0.293674 0.669439 O\n0.783338 0.037431 0.917624 O\n0.003605 0.797416 0.954387 O\n0.993128 0.453809 0.793902 O\n0.210837 0.722316 0.809630 O\n0.289619 0.552791 0.914024 O\n",
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],
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"volume": 977.1211198243619,
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"formula_full": "La16 Mg2 Ga14 O47",
"formula_reduced": "La16Mg2Ga14O47",
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"updated_at": "2021-11-28T01:34:59.525000Z",
"spacegroup": 1
},
{
"id": "mp-1228644",
"created_at": "2022-09-04T14:45:28.857862Z",
"structure_string": "Ca19 Mg2 P14 O56\n1.0\n12.841690 -5.220467 0.000000\n12.841690 5.220467 0.000000\n10.719440 0.000000 8.789532\nCa Mg P O\n19 2 14 56\ndirect\n0.016049 0.044767 0.455704 Ca\n0.044767 0.455704 0.016049 Ca\n0.455704 0.016049 0.044767 Ca\n0.535412 0.933580 0.557687 Ca\n0.933580 0.557687 0.535412 Ca\n0.557687 0.535412 0.933580 Ca\n0.055750 0.656527 0.089616 Ca\n0.656527 0.089616 0.055750 Ca\n0.089616 0.055750 0.656527 Ca\n0.566312 0.595088 0.149123 Ca\n0.595088 0.149123 0.566312 Ca\n0.149123 0.566312 0.595088 Ca\n0.933912 0.343341 0.924639 Ca\n0.343341 0.924639 0.933912 Ca\n0.924639 0.933912 0.343341 Ca\n0.436092 0.424060 0.839627 Ca\n0.424060 0.839627 0.436092 Ca\n0.839627 0.436092 0.424060 Ca\n0.311303 0.311303 0.311303 Ca\n0.499044 0.499044 0.499044 Mg\n0.999105 0.999105 0.999105 Mg\n0.235738 0.235738 0.235738 P\n0.735874 0.735874 0.735874 P\n0.191956 0.673658 0.228634 P\n0.673658 0.228634 0.191956 P\n0.228634 0.191956 0.673658 P\n0.689589 0.725266 0.179317 P\n0.725266 0.179317 0.689589 P\n0.179317 0.689589 0.725266 P\n0.275470 0.813512 0.316339 P\n0.813512 0.316339 0.275470 P\n0.316339 0.275470 0.813512 P\n0.774114 0.818193 0.313149 P\n0.818193 0.313149 0.774114 P\n0.313149 0.774114 0.818193 P\n0.107321 0.665639 0.389210 O\n0.665639 0.389210 0.107321 O\n0.389210 0.107321 0.665639 O\n0.609893 0.888131 0.165381 O\n0.888131 0.165381 0.609893 O\n0.165381 0.609893 0.888131 O\n0.329019 0.869284 0.146742 O\n0.869284 0.146742 0.329019 O\n0.146742 0.329019 0.869284 O\n0.827513 0.648235 0.370935 O\n0.648235 0.370935 0.827513 O\n0.370935 0.827513 0.648235 O\n0.365348 0.637089 0.384024 O\n0.637089 0.384024 0.365348 O\n0.384024 0.365348 0.637089 O\n0.864589 0.884397 0.136167 O\n0.884397 0.136167 0.864589 O\n0.136167 0.864589 0.884397 O\n0.125078 0.847518 0.125140 O\n0.847518 0.125140 0.125078 O\n0.125140 0.125078 0.847518 O\n0.623351 0.625204 0.355682 O\n0.625204 0.355682 0.623351 O\n0.355682 0.623351 0.625204 O\n0.195125 0.195125 0.195125 O\n0.694010 0.694010 0.694010 O\n0.365992 0.612883 0.156943 O\n0.612883 0.156943 0.365992 O\n0.156943 0.365992 0.612883 O\n0.864289 0.650940 0.122333 O\n0.650940 0.122333 0.864289 O\n0.122333 0.864289 0.650940 O\n0.390198 0.252634 0.113367 O\n0.252634 0.113367 0.390198 O\n0.113367 0.390198 0.252634 O\n0.890602 0.605867 0.747030 O\n0.605867 0.747030 0.890602 O\n0.747030 0.890602 0.605867 O\n0.306953 0.892637 0.326189 O\n0.892637 0.326189 0.306953 O\n0.326189 0.306953 0.892637 O\n0.808624 0.828339 0.389364 O\n0.828339 0.389364 0.808624 O\n0.389364 0.808624 0.828339 O\n0.152134 0.575882 0.250706 O\n0.575882 0.250706 0.152134 O\n0.250706 0.152134 0.575882 O\n0.641967 0.742077 0.094835 O\n0.742077 0.094835 0.641967 O\n0.094835 0.641967 0.742077 O\n0.102935 0.851308 0.411942 O\n0.851308 0.411942 0.102935 O\n0.411942 0.102935 0.851308 O\n0.601292 0.915069 0.352899 O\n0.915069 0.352899 0.601292 O\n0.352899 0.601292 0.915069 O\n",
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"P",
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],
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"formula_full": "Ca19 Mg2 P14 O56",
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},
{
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"structure_string": "Ag4 Rh30 S30\n1.0\n10.165258 0.000000 0.000000\n0.000000 10.165258 0.000000\n0.000000 0.000000 10.165258\nAg Rh S\n4 30 30\ndirect\n0.500000 0.000000 0.000000 Ag\n0.000000 0.000000 0.500000 Ag\n0.000000 0.500000 0.000000 Ag\n0.500000 0.500000 0.500000 Ag\n0.138964 0.357895 0.642105 Rh\n0.357895 0.357895 0.861036 Rh\n0.357895 0.138964 0.642105 Rh\n0.138964 0.642105 0.357895 Rh\n0.357895 0.642105 0.138964 Rh\n0.357895 0.861036 0.357895 Rh\n0.861036 0.357895 0.357895 Rh\n0.642105 0.357895 0.138964 Rh\n0.642105 0.138964 0.357895 Rh\n0.861036 0.642105 0.642105 Rh\n0.642105 0.642105 0.861036 Rh\n0.642105 0.861036 0.642105 Rh\n0.861036 0.642105 0.357895 Rh\n0.642105 0.642105 0.138964 Rh\n0.642105 0.861036 0.357895 Rh\n0.861036 0.357895 0.642105 Rh\n0.642105 0.357895 0.861036 Rh\n0.642105 0.138964 0.642105 Rh\n0.138964 0.642105 0.642105 Rh\n0.357895 0.642105 0.861036 Rh\n0.357895 0.861036 0.642105 Rh\n0.138964 0.357895 0.357895 Rh\n0.357895 0.357895 0.138964 Rh\n0.357895 0.138964 0.357895 Rh\n0.207007 0.000000 0.000000 Rh\n0.000000 0.000000 0.792993 Rh\n0.000000 0.207007 0.000000 Rh\n0.000000 0.000000 0.207007 Rh\n0.000000 0.792993 0.000000 Rh\n0.792993 0.000000 0.000000 Rh\n0.500000 0.178038 0.821962 S\n0.178038 0.178038 0.500000 S\n0.178038 0.500000 0.821962 S\n0.500000 0.821962 0.178038 S\n0.178038 0.821962 0.500000 S\n0.178038 0.500000 0.178038 S\n0.500000 0.178038 0.178038 S\n0.821962 0.178038 0.500000 S\n0.821962 0.500000 0.178038 S\n0.500000 0.821962 0.821962 S\n0.821962 0.821962 0.500000 S\n0.821962 0.500000 0.821962 S\n0.000000 0.228882 0.771118 S\n0.228882 0.228882 0.000000 S\n0.228882 0.000000 0.771118 S\n0.000000 0.771118 0.228882 S\n0.228882 0.771118 0.000000 S\n0.228882 0.000000 0.228882 S\n0.000000 0.228882 0.228882 S\n0.771118 0.228882 0.000000 S\n0.771118 0.000000 0.228882 S\n0.000000 0.771118 0.771118 S\n0.771118 0.771118 0.000000 S\n0.771118 0.000000 0.771118 S\n0.250091 0.500000 0.500000 S\n0.500000 0.500000 0.749909 S\n0.500000 0.250091 0.500000 S\n0.500000 0.500000 0.250091 S\n0.500000 0.749909 0.500000 S\n0.749909 0.500000 0.500000 S\n",
"nsites": 64,
"nelements": 3,
"elements": [
"Ag",
"Rh",
"S"
],
"chemical_system": "Ag-Rh-S",
"density": 7.083189685641985,
"density_atomic": 0.06092909910644445,
"volume": 1050.4012194270363,
"volume_molar": 9.883849996664468,
"formula_full": "Ag4 Rh30 S30",
"formula_reduced": "Ag2(RhS)15",
"formula_anonymous": "A2B15C15",
"energy": -393.45067467,
"energy_per_atom": -6.14766679171875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -378.36067467,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0352023,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:02.964000Z",
"spacegroup": 221
}
]
}