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{
"id": "mp-555800",
"created_at": "2022-09-04T14:47:28.292633Z",
"structure_string": "La24 Si24 O84\n1.0\n23.606190 0.000000 0.000000\n0.000000 7.414875 0.000000\n0.000000 0.115926 10.213288\nLa Si O\n24 24 84\ndirect\n0.315840 0.089870 0.264152 La\n0.184183 0.594797 0.739170 La\n0.157942 0.850519 0.360961 La\n0.684160 0.910130 0.735848 La\n0.815840 0.910130 0.235848 La\n0.184160 0.089870 0.764152 La\n0.074759 0.356864 0.507277 La\n0.815817 0.405203 0.260830 La\n0.425241 0.356864 0.007277 La\n0.665572 0.672182 0.364353 La\n0.315817 0.594797 0.239170 La\n0.834428 0.672182 0.864353 La\n0.076852 0.866234 0.008003 La\n0.423148 0.866234 0.508003 La\n0.342058 0.850519 0.860961 La\n0.574759 0.643136 0.992723 La\n0.576852 0.133766 0.491997 La\n0.657942 0.149481 0.139039 La\n0.684183 0.405203 0.760830 La\n0.842058 0.149481 0.639039 La\n0.925241 0.643136 0.492723 La\n0.923148 0.133766 0.991997 La\n0.165572 0.327818 0.135647 La\n0.334428 0.327818 0.635647 La\n0.579883 0.148641 0.872738 Si\n0.724172 0.192759 0.442270 Si\n0.966926 0.418176 0.766223 Si\n0.466926 0.581824 0.733777 Si\n0.033074 0.581824 0.233777 Si\n0.535054 0.840973 0.261244 Si\n0.280320 0.307720 0.935294 Si\n0.079883 0.851359 0.627262 Si\n0.219680 0.307720 0.435294 Si\n0.420117 0.851359 0.127262 Si\n0.416997 0.358717 0.382807 Si\n0.916997 0.641283 0.117193 Si\n0.583003 0.641283 0.617193 Si\n0.719680 0.692280 0.064706 Si\n0.533074 0.418176 0.266223 Si\n0.964946 0.840973 0.761244 Si\n0.464946 0.159027 0.738756 Si\n0.920117 0.148641 0.372738 Si\n0.775828 0.192759 0.942271 Si\n0.083003 0.358717 0.882807 Si\n0.224172 0.807241 0.057730 Si\n0.275828 0.807241 0.557729 Si\n0.035054 0.159027 0.238756 Si\n0.780320 0.692280 0.564706 Si\n0.224601 0.791905 0.896001 O\n0.710598 0.132858 0.901260 O\n0.508137 0.425177 0.119955 O\n0.215485 0.618362 0.143629 O\n0.987195 0.652371 0.122362 O\n0.675862 0.047909 0.398060 O\n0.785288 0.630441 0.100375 O\n0.280869 0.288541 0.096815 O\n0.490955 0.831774 0.134346 O\n0.606203 0.323323 0.949556 O\n0.175862 0.952091 0.101940 O\n0.108896 0.179614 0.957403 O\n0.289402 0.867142 0.098740 O\n0.784515 0.381638 0.856371 O\n0.219131 0.288541 0.596815 O\n0.332474 0.436840 0.884158 O\n0.948969 0.627786 0.803474 O\n0.097483 0.093879 0.281568 O\n0.891104 0.820386 0.042597 O\n0.609727 0.648292 0.767443 O\n0.715120 0.876095 0.154957 O\n0.493853 0.053952 0.620881 O\n0.609325 0.152209 0.725333 O\n0.899895 0.962822 0.445498 O\n0.506147 0.946048 0.379119 O\n0.902517 0.906121 0.718432 O\n0.051031 0.372214 0.196526 O\n0.399895 0.037178 0.054502 O\n0.402517 0.093879 0.781568 O\n0.100105 0.037178 0.554502 O\n0.715485 0.381638 0.356371 O\n0.608896 0.820386 0.542597 O\n0.910775 0.295965 0.782279 O\n0.719131 0.711459 0.903185 O\n0.597483 0.906121 0.218432 O\n0.448969 0.372214 0.696526 O\n0.824138 0.047909 0.898060 O\n0.893797 0.323323 0.449556 O\n0.109325 0.847791 0.774667 O\n0.275399 0.791905 0.396001 O\n0.285288 0.369559 0.399625 O\n0.606442 0.461702 0.545128 O\n0.589225 0.295965 0.282279 O\n0.284880 0.123905 0.845043 O\n0.008137 0.574823 0.380045 O\n0.167526 0.436840 0.384158 O\n0.214712 0.369559 0.899625 O\n0.106442 0.538298 0.954872 O\n0.784880 0.876095 0.654957 O\n0.893558 0.461702 0.045128 O\n0.600105 0.962822 0.945498 O\n0.551031 0.627786 0.303474 O\n0.491863 0.574823 0.880045 O\n0.393797 0.676677 0.050444 O\n0.512805 0.652371 0.622362 O\n0.410775 0.704035 0.717721 O\n0.284515 0.618362 0.643629 O\n0.724601 0.208095 0.603999 O\n0.390273 0.351708 0.232557 O\n0.393558 0.538298 0.454872 O\n0.714712 0.630441 0.600375 O\n0.789402 0.132858 0.401260 O\n0.109727 0.351708 0.732557 O\n0.832474 0.563160 0.615842 O\n0.890273 0.648292 0.267443 O\n0.089225 0.704035 0.217721 O\n0.993853 0.946048 0.879119 O\n0.991863 0.425177 0.619955 O\n0.009045 0.831774 0.634346 O\n0.775399 0.208095 0.103999 O\n0.390675 0.847791 0.274667 O\n0.990955 0.168226 0.365654 O\n0.006147 0.053952 0.120881 O\n0.106203 0.676677 0.550444 O\n0.487195 0.347629 0.377638 O\n0.210598 0.867142 0.598740 O\n0.509045 0.168226 0.865654 O\n0.012805 0.347629 0.877638 O\n0.890675 0.152209 0.225333 O\n0.667526 0.563160 0.115842 O\n0.215120 0.123905 0.345043 O\n0.324138 0.952091 0.601940 O\n0.780869 0.711459 0.403185 O\n0.391104 0.179614 0.457403 O\n",
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"elements": [
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],
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"density": 4.971050956238214,
"density_atomic": 0.07383777821139445,
"volume": 1787.7027613437874,
"volume_molar": 8.15590732261589,
"formula_full": "La24 Si24 O84",
"formula_reduced": "La2Si2O7",
"formula_anonymous": "A2B2C7",
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"energy_uncorrected": -1088.29542743,
"band_gap": 4.3649,
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"updated_at": "2021-11-28T01:38:14.984000Z",
"spacegroup": 14
},
{
"id": "mp-1202457",
"created_at": "2022-09-04T14:39:20.047724Z",
"structure_string": "Zn4 Si16 H144 C48 N8\n1.0\n12.753818 0.000000 0.000000\n0.000000 18.384953 0.000000\n-5.737745 0.000000 11.371123\nZn Si H C N\n4 16 144 48 8\ndirect\n0.516326 0.865859 0.243672 Zn\n0.483674 0.365859 0.256328 Zn\n0.483674 0.134141 0.756328 Zn\n0.516326 0.634141 0.743672 Zn\n0.268703 0.930829 0.087510 Si\n0.731297 0.430829 0.412490 Si\n0.731297 0.069171 0.912490 Si\n0.268703 0.569171 0.587510 Si\n0.302590 0.788183 0.233768 Si\n0.697410 0.288183 0.266232 Si\n0.697410 0.211817 0.766232 Si\n0.302590 0.711817 0.733768 Si\n0.749769 0.805510 0.262065 Si\n0.250231 0.305510 0.237935 Si\n0.250231 0.194490 0.737935 Si\n0.749769 0.694490 0.762065 Si\n0.744148 0.933028 0.425130 Si\n0.255852 0.433028 0.074870 Si\n0.255852 0.066972 0.574870 Si\n0.744148 0.566972 0.925130 Si\n0.423728 0.977989 0.036481 H\n0.576272 0.477989 0.463519 H\n0.576272 0.022011 0.963519 H\n0.423728 0.522011 0.536481 H\n0.317453 0.045713 0.015951 H\n0.682547 0.545713 0.484049 H\n0.682547 0.954287 0.984049 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C\n0.799133 0.721471 0.357040 C\n0.200867 0.221471 0.142960 C\n0.200867 0.278529 0.642960 C\n0.799133 0.778529 0.857040 C\n0.645535 0.776511 0.108217 C\n0.354465 0.276511 0.391783 C\n0.354465 0.223489 0.891783 C\n0.645535 0.723489 0.608217 C\n0.628102 0.967118 0.465549 C\n0.371898 0.467118 0.034451 C\n0.371898 0.032882 0.534451 C\n0.628102 0.532882 0.965549 C\n0.868593 0.895533 0.561862 C\n0.131407 0.395533 0.938138 C\n0.131407 0.104467 0.438138 C\n0.868593 0.604467 0.061862 C\n0.802437 0.015854 0.381617 C\n0.197563 0.515854 0.118383 C\n0.197563 0.984146 0.618383 C\n0.802437 0.484146 0.881617 C\n0.354158 0.860961 0.180566 N\n0.645842 0.360961 0.319434 N\n0.645842 0.139039 0.819434 N\n0.354158 0.639039 0.680566 N\n0.679027 0.868620 0.312075 N\n0.320973 0.368620 0.187925 N\n0.320973 0.131380 0.687925 N\n0.679027 0.631380 0.812075 N\n",
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"elements": [
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"Si",
"H",
"C",
"N"
],
"chemical_system": "C-H-N-Si-Zn",
"density": 0.9620358165880409,
"density_atomic": 0.08251189936634667,
"volume": 2666.2820961521734,
"volume_molar": 7.298511858589201,
"formula_full": "Zn4 Si16 H144 C48 N8",
"formula_reduced": "ZnSi4H36(C6N)2",
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"updated_at": "2021-11-28T01:34:29.312000Z",
"spacegroup": 14
},
{
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"structure_string": "Sr4 Ca28 Ti8 Mn24 O80\n1.0\n11.113177 -0.039886 -0.194823\n-0.052143 15.752508 -0.004401\n-0.193325 0.000957 11.215865\nSr Ca Ti Mn O\n4 28 8 24 80\ndirect\n0.991048 0.119876 0.518988 Sr\n0.510673 0.376749 0.999802 Sr\n0.242103 0.390874 0.240197 Sr\n0.230937 0.120074 0.234406 Sr\n0.980457 0.117567 0.021143 Ca\n0.985670 0.619879 0.514496 Ca\n0.985250 0.620019 0.018039 Ca\n0.547242 0.127170 0.481430 Ca\n0.548874 0.125820 0.982219 Ca\n0.552069 0.628678 0.483192 Ca\n0.552136 0.628490 0.983904 Ca\n0.514889 0.373862 0.502652 Ca\n0.524484 0.870978 0.982224 Ca\n0.524533 0.870578 0.481397 Ca\n0.961053 0.391480 0.005691 Ca\n0.958138 0.390331 0.505392 Ca\n0.950711 0.877118 0.003407 Ca\n0.949235 0.878134 0.503177 Ca\n0.242715 0.395603 0.731685 Ca\n0.242768 0.884491 0.271307 Ca\n0.246615 0.883587 0.768732 Ca\n0.756263 0.385033 0.262604 Ca\n0.752035 0.380875 0.759842 Ca\n0.731382 0.863378 0.246375 Ca\n0.730518 0.865564 0.745674 Ca\n0.228697 0.115299 0.742326 Ca\n0.225150 0.622128 0.240724 Ca\n0.224214 0.621889 0.742398 Ca\n0.761281 0.127516 0.249884 Ca\n0.768133 0.125453 0.752920 Ca\n0.781363 0.621049 0.256451 Ca\n0.783944 0.621079 0.758794 Ca\n0.979386 0.992437 0.258180 Ti\n0.983616 0.992207 0.761911 Ti\n0.236846 0.974612 0.019659 Ti\n0.238111 0.973990 0.525093 Ti\n0.262183 0.236812 0.944095 Ti\n0.268566 0.239810 0.458753 Ti\n0.985939 0.255389 0.273070 Ti\n0.995176 0.255803 0.775684 Ti\n0.000311 0.500316 0.256300 Mn\n0.000695 0.498336 0.756040 Mn\n0.502794 0.991638 0.224612 Mn\n0.502809 0.993255 0.727445 Mn\n0.505639 0.499257 0.240544 Mn\n0.501160 0.497076 0.737495 Mn\n0.233509 0.520552 0.012563 Mn\n0.232111 0.519720 0.515465 Mn\n0.743130 0.000972 0.990134 Mn\n0.740307 0.002058 0.490998 Mn\n0.748967 0.503736 0.001727 Mn\n0.746204 0.503144 0.503137 Mn\n0.273175 0.737902 0.954393 Mn\n0.274842 0.737091 0.454875 Mn\n0.751772 0.249682 0.003677 Mn\n0.747855 0.249326 0.506810 Mn\n0.757784 0.749314 0.002263 Mn\n0.757344 0.749115 0.503706 Mn\n0.999366 0.756401 0.263613 Mn\n0.999311 0.756157 0.762651 Mn\n0.507932 0.256711 0.258901 Mn\n0.504074 0.252981 0.755944 Mn\n0.507278 0.744024 0.249524 Mn\n0.507904 0.743757 0.749930 Mn\n0.574960 0.245725 0.100349 O\n0.574033 0.251278 0.597618 O\n0.594959 0.759396 0.095297 O\n0.593692 0.758468 0.594925 O\n0.391677 0.192317 0.371236 O\n0.390187 0.183738 0.868462 O\n0.400984 0.672306 0.353527 O\n0.400866 0.673798 0.854829 O\n0.905130 0.234137 0.401465 O\n0.920812 0.230794 0.908913 O\n0.907626 0.740985 0.419186 O\n0.907377 0.739684 0.917937 O\n0.159886 0.250413 0.328539 O\n0.173611 0.255084 0.800530 O\n0.171578 0.754200 0.301442 O\n0.171245 0.754175 0.799283 O\n0.655397 0.228461 0.357108 O\n0.658353 0.230200 0.853916 O\n0.659891 0.728067 0.355131 O\n0.659762 0.726870 0.855127 O\n0.867053 0.267954 0.149623 O\n0.877451 0.264226 0.649822 O\n0.861032 0.781425 0.148001 O\n0.859560 0.782004 0.648574 O\n0.358055 0.515323 0.143479 O\n0.349217 0.515911 0.649387 O\n0.353498 0.021136 0.121423 O\n0.346105 0.018306 0.638634 O\n0.855408 0.483539 0.146973 O\n0.852289 0.481025 0.648596 O\n0.854849 0.975312 0.156182 O\n0.856912 0.978300 0.659474 O\n0.192246 0.007964 0.374824 O\n0.191616 0.005071 0.867921 O\n0.158404 0.510570 0.357747 O\n0.161384 0.506197 0.853358 O\n0.626490 0.035665 0.337953 O\n0.631377 0.033725 0.837549 O\n0.638252 0.526904 0.354761 O\n0.633838 0.522588 0.855690 O\n0.894043 0.010832 0.397613 O\n0.899053 0.011901 0.902766 O\n0.890296 0.513102 0.396735 O\n0.892714 0.515730 0.895455 O\n0.097980 0.478625 0.114071 O\n0.097390 0.472489 0.614094 O\n0.105440 0.969780 0.113984 O\n0.103665 0.964983 0.612700 O\n0.605797 0.500717 0.100722 O\n0.596877 0.496213 0.593063 O\n0.598323 0.989859 0.077835 O\n0.593383 0.990279 0.577891 O\n0.999034 0.370314 0.295364 O\n0.000305 0.369610 0.801312 O\n0.016296 0.880217 0.301829 O\n0.015095 0.878831 0.804116 O\n0.467744 0.381730 0.297489 O\n0.456173 0.377724 0.784584 O\n0.461459 0.870136 0.280989 O\n0.465959 0.870295 0.781987 O\n0.002080 0.119185 0.231526 O\n0.012687 0.115790 0.739014 O\n0.995909 0.636535 0.228152 O\n0.996686 0.636336 0.724234 O\n0.183115 0.159172 0.028361 O\n0.206306 0.160461 0.552520 O\n0.195773 0.645072 0.040511 O\n0.197804 0.643469 0.540847 O\n0.759985 0.124108 0.038261 O\n0.754747 0.124261 0.542213 O\n0.761593 0.630504 0.041333 O\n0.760748 0.628898 0.543154 O\n0.301324 0.340668 0.529413 O\n0.292981 0.331437 0.028886 O\n0.296904 0.866422 0.499439 O\n0.294270 0.866441 0.997491 O\n0.743062 0.372703 0.471712 O\n0.748640 0.372553 0.967944 O\n0.740013 0.877972 0.457030 O\n0.741558 0.876665 0.955384 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Ti",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-O-Sr-Ti",
"density": 3.768090725100312,
"density_atomic": 0.07336318660440144,
"volume": 1962.8373120771812,
"volume_molar": 8.20866845993669,
"formula_full": "Sr4 Ca28 Ti8 Mn24 O80",
"formula_reduced": "SrCa7Ti2Mn6O20",
"formula_anonymous": "AB2C6D7E20",
"energy": -1144.26745219,
"energy_per_atom": -7.946301751319445,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1049.27545219,
"band_gap": 0.0131999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 103.9999907,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:47.115000Z",
"spacegroup": 1
},
{
"id": "mp-1198966",
"created_at": "2022-09-04T14:42:45.623222Z",
"structure_string": "Si6 Ag12 S36 O126\n1.0\n0.000008 -0.000002 -10.667872\n-8.156650 -14.127752 0.000003\n-8.156644 14.127748 0.000009\nSi Ag S O\n6 12 36 126\ndirect\n0.221997 0.666663 0.333332 Si\n0.778003 0.333337 0.666668 Si\n0.729838 0.666663 0.333332 Si\n0.270162 0.333337 0.666668 Si\n0.259093 1.000000 -0.000000 Si\n0.740907 0.000000 0.000000 Si\n0.562802 0.001066 0.361335 Ag\n0.562803 0.638668 0.639732 Ag\n0.562799 0.360266 0.998931 Ag\n0.437198 0.998934 0.638665 Ag\n0.437197 0.361332 0.360268 Ag\n0.437201 0.639734 0.001069 Ag\n0.076568 0.989180 0.304425 Ag\n0.076568 0.695579 0.684758 Ag\n0.076569 0.315240 0.010818 Ag\n0.923432 0.010820 0.695575 Ag\n0.923432 0.304421 0.315242 Ag\n0.923431 0.684760 0.989182 Ag\n0.143436 0.852233 0.503639 S\n0.143436 0.496356 0.348595 S\n0.143436 0.651403 0.147763 S\n0.856564 0.147767 0.496361 S\n0.856564 0.503644 0.651405 S\n0.856564 0.348597 0.852237 S\n0.315058 0.865214 0.376635 S\n0.315058 0.623362 0.488580 S\n0.315058 0.511418 0.134782 S\n0.684942 0.134786 0.623365 S\n0.684942 0.376638 0.511420 S\n0.684942 0.488582 0.865218 S\n0.832679 0.838302 0.327812 S\n0.832680 0.672186 0.510492 S\n0.832680 0.489504 0.161694 S\n0.167321 0.161698 0.672188 S\n0.167320 0.327814 0.489508 S\n0.167320 0.510496 0.838306 S\n0.346212 0.990443 0.171891 S\n0.346212 0.828109 0.818551 S\n0.346213 0.181448 0.009558 S\n0.653788 0.009557 0.828109 S\n0.653788 0.171891 0.181449 S\n0.653787 0.818552 0.990442 S\n0.639007 0.734095 0.196912 S\n0.639007 0.803086 0.537183 S\n0.639007 0.462812 0.265901 S\n0.360993 0.265905 0.803088 S\n0.360993 0.196914 0.462817 S\n0.360993 0.537188 0.734099 S\n0.168106 0.851783 0.053036 S\n0.168107 0.946964 0.798747 S\n0.168106 0.201253 0.148217 S\n0.831894 0.148217 0.946964 S\n0.831893 0.053036 0.201253 S\n0.831894 0.798747 0.851783 S\n0.122567 0.748754 0.427343 O\n0.122565 0.572652 0.321411 O\n0.122565 0.678584 0.251241 O\n0.877433 0.251246 0.572657 O\n0.877435 0.427348 0.678589 O\n0.877435 0.321416 0.748759 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O\n0.627938 0.694444 0.263528 O\n0.627937 0.736466 0.430916 O\n0.627937 0.569079 0.305550 O\n0.372062 0.305556 0.736472 O\n0.372063 0.263534 0.569084 O\n0.372063 0.430921 0.694450 O\n0.744614 0.913040 0.380636 O\n0.744614 0.619365 0.532407 O\n0.744614 0.467592 0.086957 O\n0.255386 0.086960 0.619364 O\n0.255386 0.380635 0.467593 O\n0.255386 0.532408 0.913043 O\n0.959582 0.861106 0.318286 O\n0.959583 0.681713 0.542821 O\n0.959583 0.457176 0.138890 O\n0.040418 0.138894 0.681714 O\n0.040417 0.318287 0.457179 O\n0.040417 0.542824 0.861110 O\n0.304530 0.878794 0.108894 O\n0.304530 0.891106 0.769900 O\n0.304530 0.230099 0.121206 O\n0.695470 0.121206 0.891106 O\n0.695470 0.108894 0.230100 O\n0.695470 0.769901 0.878794 O\n0.157540 0.923319 0.019164 O\n0.157540 0.980835 0.904155 O\n0.157540 0.095845 0.076681 O\n0.842460 0.076681 0.980836 O\n0.842460 0.019165 0.095845 O\n0.842460 0.904155 0.923319 O\n0.069989 0.869304 0.120793 O\n0.069989 0.879206 0.748511 O\n0.069988 0.251489 0.130695 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"nsites": 180,
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"elements": [
"Si",
"Ag",
"S",
"O"
],
"chemical_system": "Ag-O-S-Si",
"density": 3.1292286009336463,
"density_atomic": 0.0732116246863443,
"volume": 2458.625945963664,
"volume_molar": 8.225661957100742,
"formula_full": "Si6 Ag12 S36 O126",
"formula_reduced": "SiAg2(S2O7)3",
"formula_anonymous": "AB2C6D21",
"energy": -1143.7968969,
"energy_per_atom": -6.354427205,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -1057.2348969,
"band_gap": 3.5310999999999995,
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"total_magnetization": 0.0032641,
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"updated_at": "2021-11-28T01:35:55.137000Z",
"spacegroup": 147
},
{
"id": "mp-1247590",
"created_at": "2022-09-04T14:40:37.474951Z",
"structure_string": "Sr4 Ca28 Mn32 O84\n1.0\n11.014219 -0.044711 -0.131589\n-0.059183 15.501537 -0.021457\n-0.128413 -0.013569 10.963002\nSr Ca Mn O\n4 28 32 84\ndirect\n0.003290 0.116795 0.503182 Sr\n0.506983 0.384793 0.986201 Sr\n0.237966 0.384542 0.247026 Sr\n0.230623 0.120721 0.242976 Sr\n0.999699 0.108711 0.003743 Ca\n0.008823 0.622005 0.509005 Ca\n0.016627 0.619738 0.992751 Ca\n0.541609 0.125485 0.477636 Ca\n0.544280 0.129325 0.983373 Ca\n0.530099 0.629891 0.511533 Ca\n0.533175 0.622217 0.974400 Ca\n0.501957 0.379890 0.513043 Ca\n0.515378 0.859587 0.984246 Ca\n0.492296 0.867154 0.508820 Ca\n0.967252 0.387603 0.003776 Ca\n0.958783 0.385840 0.499262 Ca\n0.957840 0.880387 0.000104 Ca\n0.968402 0.873300 0.512502 Ca\n0.233043 0.399501 0.769387 Ca\n0.228310 0.888876 0.271028 Ca\n0.218892 0.871953 0.739262 Ca\n0.762333 0.384035 0.254071 Ca\n0.740531 0.383488 0.754050 Ca\n0.762565 0.868833 0.256972 Ca\n0.739412 0.867438 0.749794 Ca\n0.226891 0.112688 0.749089 Ca\n0.238350 0.624783 0.259790 Ca\n0.267952 0.627729 0.741072 Ca\n0.778748 0.119303 0.249486 Ca\n0.784041 0.122848 0.753894 Ca\n0.781701 0.620909 0.252850 Ca\n0.772454 0.622861 0.758853 Ca\n0.991921 0.994365 0.253078 Mn\n0.993399 0.992646 0.754931 Mn\n0.003339 0.502408 0.250262 Mn\n0.996777 0.499925 0.752151 Mn\n0.507545 0.981868 0.229074 Mn\n0.508423 0.992045 0.735113 Mn\n0.509978 0.493919 0.244913 Mn\n0.495318 0.502408 0.747199 Mn\n0.241598 0.995117 0.012235 Mn\n0.243759 0.999699 0.517952 Mn\n0.253530 0.509879 0.007289 Mn\n0.238318 0.496482 0.511379 Mn\n0.742282 0.999887 0.994654 Mn\n0.744245 0.998418 0.495965 Mn\n0.752882 0.503549 0.000349 Mn\n0.744102 0.503505 0.503694 Mn\n0.265380 0.240927 0.952364 Mn\n0.268785 0.245846 0.472354 Mn\n0.259992 0.753542 0.975039 Mn\n0.248747 0.751051 0.498672 Mn\n0.759182 0.248638 0.003342 Mn\n0.751620 0.249562 0.505478 Mn\n0.754611 0.746485 0.000063 Mn\n0.752921 0.745955 0.505839 Mn\n0.988105 0.253160 0.259529 Mn\n0.997136 0.255525 0.762982 Mn\n0.997441 0.750099 0.263560 Mn\n0.996814 0.749182 0.748763 Mn\n0.522680 0.256570 0.258720 Mn\n0.516845 0.248276 0.748492 Mn\n0.520415 0.749206 0.262928 Mn\n0.502918 0.747773 0.747062 Mn\n0.098585 0.770603 0.606928 O\n0.585154 0.255018 0.100097 O\n0.585049 0.252310 0.590533 O\n0.597410 0.755695 0.108776 O\n0.602297 0.763043 0.602657 O\n0.403223 0.203830 0.354584 O\n0.404537 0.190613 0.850587 O\n0.406059 0.698878 0.362282 O\n0.410227 0.731346 0.898035 O\n0.896015 0.243281 0.413829 O\n0.912574 0.235921 0.922223 O\n0.893335 0.729517 0.407109 O\n0.898424 0.732026 0.901394 O\n0.144144 0.246974 0.336421 O\n0.170274 0.253752 0.793569 O\n0.160036 0.749688 0.335545 O\n0.144926 0.737023 0.847571 O\n0.655834 0.218840 0.350949 O\n0.659997 0.228187 0.853522 O\n0.658606 0.721250 0.354345 O\n0.649443 0.728640 0.854543 O\n0.355779 0.765920 0.644863 O\n0.848149 0.271370 0.153916 O\n0.853295 0.273534 0.651617 O\n0.866079 0.770251 0.140940 O\n0.851701 0.770246 0.647546 O\n0.362299 0.515543 0.162294 O\n0.349004 0.494510 0.646636 O\n0.350595 0.000990 0.161996 O\n0.348892 0.994689 0.669288 O\n0.861089 0.487083 0.142823 O\n0.853267 0.479515 0.643776 O\n0.844979 0.979488 0.139615 O\n0.848456 0.979922 0.643815 O\n0.146965 0.010315 0.370124 O\n0.148782 0.000381 0.863644 O\n0.148586 0.509868 0.357299 O\n0.145998 0.523851 0.859178 O\n0.628150 0.024240 0.339962 O\n0.632917 0.032057 0.842689 O\n0.625200 0.528438 0.365307 O\n0.640883 0.513473 0.856949 O\n0.391697 0.517812 0.897607 O\n0.881270 0.013783 0.386556 O\n0.886424 0.012298 0.894018 O\n0.888074 0.516594 0.389933 O\n0.891824 0.517255 0.895123 O\n0.109896 0.483900 0.105176 O\n0.095883 0.473875 0.614537 O\n0.096022 0.974471 0.118641 O\n0.097699 0.978225 0.620422 O\n0.616083 0.493992 0.109340 O\n0.599724 0.488753 0.609279 O\n0.586632 0.992218 0.076238 O\n0.588158 0.994599 0.579905 O\n0.996536 0.378628 0.279591 O\n0.005946 0.378552 0.796684 O\n0.995848 0.872001 0.293908 O\n0.997543 0.870847 0.791364 O\n0.478967 0.377375 0.290528 O\n0.484960 0.370825 0.758908 O\n0.475279 0.870094 0.291932 O\n0.518194 0.873222 0.778380 O\n0.489461 0.626653 0.719676 O\n0.995170 0.128716 0.217099 O\n0.002269 0.128609 0.732813 O\n0.006396 0.628413 0.217255 O\n0.986910 0.623883 0.716256 O\n0.223729 0.126379 0.016824 O\n0.245488 0.127861 0.538627 O\n0.228997 0.650415 0.051883 O\n0.230197 0.625037 0.523943 O\n0.750815 0.124131 0.036780 O\n0.751223 0.124356 0.538519 O\n0.747708 0.625750 0.036220 O\n0.745689 0.625343 0.546268 O\n0.285908 0.372648 0.483175 O\n0.277632 0.360812 0.998407 O\n0.282055 0.880915 0.474942 O\n0.291757 0.874029 0.992565 O\n0.736771 0.376260 0.467158 O\n0.751227 0.375221 0.970282 O\n0.744399 0.872795 0.465554 O\n0.740718 0.873780 0.964921 O\n",
"nsites": 148,
"nelements": 4,
"elements": [
"Sr",
"Ca",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-O-Sr",
"density": 4.058966966251043,
"density_atomic": 0.0790809835905667,
"volume": 1871.4992312975533,
"volume_molar": 7.615156623720043,
"formula_full": "Sr4 Ca28 Mn32 O84",
"formula_reduced": "SrCa7Mn8O21",
"formula_anonymous": "AB7C8D21",
"energy": -1143.73988475,
"energy_per_atom": -7.727972194256758,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1032.65588475,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 120.0000025,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:02.601000Z",
"spacegroup": 1
},
{
"id": "mp-1076680",
"created_at": "2022-09-04T14:39:14.434742Z",
"structure_string": "Sr16 Ca16 Ti8 Mn24 O80\n1.0\n-0.004546 -0.011969 11.082246\n11.283434 0.002135 -0.004575\n-5.636247 15.608809 -5.555274\nSr Ca Ti Mn O\n16 16 8 24 80\ndirect\n0.309344 0.560740 0.610247 Sr\n0.807639 0.060284 0.608166 Sr\n0.809997 0.560045 0.609948 Sr\n0.196670 0.437056 0.388448 Sr\n0.192400 0.437383 0.889068 Sr\n0.697551 0.438950 0.387567 Sr\n0.699264 0.935817 0.386524 Sr\n0.695443 0.936205 0.888325 Sr\n0.060292 0.298799 0.609919 Sr\n0.060183 0.798951 0.609190 Sr\n0.558334 0.300248 0.609963 Sr\n0.559976 0.797094 0.610002 Sr\n0.446611 0.201159 0.386998 Sr\n0.440930 0.198891 0.886013 Sr\n0.947474 0.199418 0.388416 Sr\n0.948752 0.204883 0.889911 Sr\n0.300417 0.070893 0.109566 Ca\n0.305104 0.061294 0.605328 Ca\n0.304422 0.563467 0.112861 Ca\n0.803624 0.067376 0.108463 Ca\n0.802677 0.568619 0.114403 Ca\n0.194556 0.933310 0.391086 Ca\n0.196754 0.936645 0.892606 Ca\n0.698784 0.438372 0.894498 Ca\n0.055594 0.288191 0.109142 Ca\n0.051642 0.800369 0.112674 Ca\n0.548000 0.291058 0.108960 Ca\n0.554247 0.794311 0.109766 Ca\n0.447981 0.704269 0.391187 Ca\n0.443039 0.705542 0.891254 Ca\n0.947030 0.706933 0.392185 Ca\n0.943604 0.701900 0.893152 Ca\n0.003537 0.997866 0.998527 Ti\n0.006187 0.504834 0.009051 Ti\n0.501354 0.996586 0.000989 Ti\n0.503081 0.997610 0.497994 Ti\n0.503312 0.503051 0.001595 Ti\n0.253356 0.751854 0.004506 Ti\n0.751077 0.254132 0.002221 Ti\n0.755082 0.749358 0.001914 Ti\n0.006620 0.996803 0.498019 Mn\n0.004310 0.500765 0.498263 Mn\n0.503883 0.500841 0.498570 Mn\n0.255534 0.252139 0.001964 Mn\n0.254529 0.245951 0.499135 Mn\n0.255575 0.750165 0.498262 Mn\n0.753348 0.249235 0.497970 Mn\n0.755196 0.748028 0.497241 Mn\n0.105268 0.090968 0.246629 Mn\n0.113482 0.092282 0.750089 Mn\n0.109100 0.595981 0.249989 Mn\n0.115631 0.603281 0.754234 Mn\n0.604229 0.090851 0.242907 Mn\n0.607529 0.100748 0.749062 Mn\n0.609163 0.591923 0.246361 Mn\n0.612917 0.595721 0.754583 Mn\n0.355559 0.406845 0.248510 Mn\n0.366738 0.407054 0.752563 Mn\n0.356966 0.902081 0.247738 Mn\n0.360878 0.903668 0.749765 Mn\n0.856245 0.404814 0.246033 Mn\n0.858915 0.411169 0.756732 Mn\n0.862381 0.903296 0.245843 Mn\n0.865628 0.903594 0.750371 Mn\n0.127927 0.115790 0.490635 O\n0.123582 0.112577 0.993470 O\n0.121874 0.625428 0.485394 O\n0.124412 0.625957 0.988575 O\n0.622557 0.119835 0.490425 O\n0.628363 0.125438 0.993560 O\n0.621258 0.622676 0.487723 O\n0.629040 0.621346 0.987631 O\n0.131329 0.390532 0.015947 O\n0.134251 0.371733 0.504897 O\n0.142524 0.880616 0.018509 O\n0.137240 0.880200 0.506402 O\n0.642816 0.383368 0.019334 O\n0.630356 0.375498 0.502675 O\n0.641511 0.877964 0.016734 O\n0.630702 0.875770 0.504872 O\n0.370311 0.111824 0.486248 O\n0.378088 0.109297 0.990960 O\n0.375520 0.621324 0.488397 O\n0.379999 0.621030 0.987662 O\n0.876278 0.120739 0.494249 O\n0.877735 0.118194 0.993086 O\n0.873264 0.623703 0.488679 O\n0.876271 0.617633 0.987868 O\n0.394102 0.394037 0.017686 O\n0.380024 0.375360 0.503489 O\n0.392586 0.884362 0.018329 O\n0.383508 0.882694 0.509844 O\n0.887539 0.389444 0.017403 O\n0.879129 0.376195 0.503623 O\n0.891841 0.883675 0.017253 O\n0.884029 0.876879 0.504727 O\n0.082731 0.089642 0.132907 O\n0.080500 0.077818 0.632822 O\n0.080089 0.603235 0.128845 O\n0.072807 0.583012 0.632238 O\n0.584706 0.093199 0.128706 O\n0.574057 0.083656 0.625077 O\n0.586745 0.600251 0.127404 O\n0.572895 0.578530 0.630826 O\n0.434880 0.417684 0.364095 O\n0.461020 0.412461 0.877520 O\n0.445070 0.907047 0.369551 O\n0.454895 0.908287 0.876952 O\n0.934707 0.414790 0.361509 O\n0.944438 0.416287 0.872516 O\n0.948377 0.909397 0.367565 O\n0.954003 0.904009 0.876432 O\n0.335954 0.292464 0.137936 O\n0.326631 0.287814 0.630463 O\n0.332411 0.776056 0.126575 O\n0.320245 0.790801 0.627039 O\n0.836367 0.288641 0.130370 O\n0.825011 0.309433 0.641501 O\n0.836604 0.777737 0.126566 O\n0.823165 0.793939 0.627534 O\n0.184682 0.195614 0.361738 O\n0.190795 0.204808 0.864669 O\n0.203668 0.713773 0.369520 O\n0.207519 0.721206 0.877112 O\n0.682999 0.189185 0.358506 O\n0.699199 0.219103 0.878436 O\n0.698317 0.702424 0.367607 O\n0.711803 0.713662 0.876329 O\n0.422304 0.069299 0.238715 O\n0.420008 0.072049 0.744032 O\n0.422116 0.569177 0.247436 O\n0.432578 0.583034 0.759975 O\n0.923560 0.073192 0.239607 O\n0.938051 0.072436 0.751433 O\n0.922101 0.571336 0.249041 O\n0.934362 0.574029 0.761204 O\n0.171824 0.419056 0.239635 O\n0.185314 0.437647 0.752891 O\n0.170278 0.927966 0.247885 O\n0.181947 0.932568 0.760935 O\n0.672017 0.416554 0.238103 O\n0.682895 0.425924 0.760403 O\n0.674438 0.929041 0.239172 O\n0.686002 0.937646 0.752919 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Ti",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-O-Sr-Ti",
"density": 4.276086551791369,
"density_atomic": 0.07380079841802233,
"volume": 1951.1984028188353,
"volume_molar": 8.159994050320977,
"formula_full": "Sr16 Ca16 Ti8 Mn24 O80",
"formula_reduced": "Sr2Ca2TiMn3O10",
"formula_anonymous": "AB2C2D3E10",
"energy": -1143.61706866,
"energy_per_atom": -7.941785199027779,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1048.62506866,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 103.6583931,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:38.340000Z",
"spacegroup": 1
},
{
"id": "mp-686253",
"created_at": "2022-09-04T14:46:00.044077Z",
"structure_string": "K16 Yb8 Ti8 P24 O96\n1.0\n10.316284 0.000000 0.000000\n-0.033300 10.391402 0.000000\n-0.007501 -0.014802 20.689168\nYb K Ti P O\n8 16 8 24 96\ndirect\n0.902152 0.396764 0.699402 Yb\n0.904588 0.393782 0.201474 Yb\n0.827781 0.160206 0.413126 Yb\n0.591600 0.607788 0.949079 Yb\n0.333132 0.327043 0.081119 Yb\n0.334702 0.330142 0.584578 Yb\n0.166566 0.672744 0.831706 Yb\n0.167616 0.668905 0.330525 Yb\n0.955446 0.542918 0.523688 K\n0.951561 0.546466 0.023971 K\n0.819613 0.813118 0.841924 K\n0.824464 0.819178 0.340773 K\n0.681801 0.184949 0.590441 K\n0.680207 0.187400 0.091176 K\n0.547172 0.453501 0.773574 K\n0.547399 0.451750 0.272529 K\n0.452856 0.952750 0.976337 K\n0.454227 0.956810 0.476347 K\n0.315701 0.674891 0.660123 K\n0.317088 0.675509 0.160098 K\n0.177186 0.322434 0.409934 K\n0.183724 0.325187 0.909756 K\n0.047046 0.047716 0.726868 K\n0.046023 0.047964 0.227353 K\n0.835466 0.166070 0.916539 Ti\n0.665075 0.834634 0.667235 Ti\n0.663754 0.833863 0.166345 Ti\n0.604689 0.608814 0.447373 Ti\n0.393970 0.103027 0.803391 Ti\n0.396424 0.104886 0.303628 Ti\n0.108994 0.895842 0.553190 Ti\n0.105724 0.896922 0.053458 Ti\n0.979121 0.721144 0.680353 P\n0.978299 0.721291 0.180702 P\n0.869101 0.474344 0.858562 P\n0.864568 0.491736 0.358898 P\n0.788889 0.867049 0.512186 P\n0.795046 0.882597 0.010870 P\n0.704626 0.117067 0.760909 P\n0.700841 0.112123 0.255138 P\n0.626035 0.529092 0.603409 P\n0.629908 0.525083 0.108372 P\n0.521762 0.278558 0.930568 P\n0.512731 0.294361 0.434506 P\n0.487505 0.797426 0.806257 P\n0.492949 0.793650 0.310832 P\n0.378789 0.008467 0.647126 P\n0.378671 0.008056 0.147908 P\n0.280611 0.636382 0.996641 P\n0.291142 0.631155 0.493159 P\n0.217754 0.363982 0.746982 P\n0.218877 0.362885 0.246095 P\n0.131943 0.987710 0.396127 P\n0.121125 0.991567 0.897126 P\n0.018401 0.201159 0.559750 P\n0.011915 0.203190 0.056669 P\n0.999482 0.545182 0.868101 O\n0.980345 0.581739 0.369249 O\n0.986180 0.583086 0.655802 O\n0.984545 0.582956 0.156482 O\n0.958622 0.270200 0.617780 O\n0.946385 0.278487 0.110551 O\n0.936095 0.831036 0.512459 O\n0.941536 0.843503 0.012503 O\n0.926246 0.225701 0.503279 O\n0.919296 0.215380 0.996159 O\n0.887046 0.328747 0.879046 O\n0.900473 0.355291 0.378613 O\n0.835013 0.764574 0.690767 O\n0.834156 0.765568 0.190134 O\n0.819300 0.483800 0.789423 O\n0.813017 0.497150 0.289823 O\n0.779666 0.222737 0.726037 O\n0.776473 0.221306 0.223718 O\n0.780359 0.008204 0.969990 O\n0.760875 0.986576 0.472358 O\n0.774618 0.541663 0.904577 O\n0.754496 0.545513 0.405386 O\n0.758851 0.093549 0.830540 O\n0.752407 0.073308 0.321006 O\n0.738177 0.888209 0.582706 O\n0.740851 0.904067 0.080658 O\n0.737958 0.461469 0.636829 O\n0.725637 0.458797 0.153504 O\n0.719355 0.991803 0.719127 O\n0.711066 0.993566 0.208414 O\n0.719385 0.778388 0.975935 O\n0.710082 0.755005 0.479791 O\n0.654429 0.529569 0.528844 O\n0.677732 0.517517 0.038771 O\n0.666181 0.234275 0.939810 O\n0.647081 0.246253 0.452934 O\n0.611475 0.670000 0.129601 O\n0.609643 0.670311 0.628416 O\n0.579960 0.783779 0.745954 O\n0.588024 0.780217 0.251848 O\n0.558168 0.156175 0.762531 O\n0.554897 0.153341 0.259234 O\n0.553810 0.722813 0.860171 O\n0.555382 0.714108 0.367470 O\n0.515754 0.416880 0.905889 O\n0.517350 0.441651 0.416237 O\n0.500447 0.453610 0.118312 O\n0.502023 0.454083 0.617050 O\n0.495859 0.912250 0.141604 O\n0.498128 0.915988 0.640450 O\n0.478300 0.941509 0.827879 O\n0.485137 0.937595 0.332493 O\n0.457500 0.185944 0.879671 O\n0.458668 0.214296 0.375730 O\n0.418421 0.691544 0.000449 O\n0.438654 0.670480 0.489171 O\n0.447234 0.257338 0.993349 O\n0.417611 0.269685 0.489857 O\n0.416160 0.138973 0.121669 O\n0.416819 0.139810 0.620928 O\n0.353720 0.746425 0.787702 O\n0.361199 0.741134 0.291926 O\n0.334043 0.015517 0.719279 O\n0.335061 0.014561 0.220500 O\n0.311287 0.255744 0.773318 O\n0.310361 0.252675 0.272453 O\n0.269339 0.520288 0.540241 O\n0.262686 0.518857 0.040624 O\n0.266816 0.946498 0.106627 O\n0.267034 0.946231 0.606091 O\n0.256382 0.402376 0.678423 O\n0.256660 0.398636 0.177351 O\n0.243739 0.600840 0.927442 O\n0.242098 0.597425 0.426130 O\n0.232228 0.053958 0.856025 O\n0.251899 0.044030 0.357828 O\n0.236344 0.480936 0.791629 O\n0.239208 0.478334 0.290865 O\n0.213394 0.748348 0.522406 O\n0.186859 0.744076 0.023389 O\n0.165374 0.984803 0.969451 O\n0.168588 0.980922 0.469755 O\n0.153405 0.249261 0.543011 O\n0.145249 0.253285 0.037615 O\n0.084186 0.859773 0.871368 O\n0.096953 0.854292 0.371873 O\n0.054344 0.743610 0.742869 O\n0.053771 0.743369 0.243097 O\n0.079300 0.310552 0.749317 O\n0.080659 0.309433 0.249567 O\n0.043761 0.811543 0.628194 O\n0.042152 0.813877 0.129624 O\n0.024879 0.053231 0.577473 O\n0.021119 0.058856 0.078192 O\n0.001097 0.083580 0.890565 O\n0.021611 0.082123 0.384513 O\n",
"nsites": 152,
"nelements": 5,
"elements": [
"Yb",
"K",
"Ti",
"P",
"O"
],
"chemical_system": "K-O-P-Ti-Yb",
"density": 3.4980387959854613,
"density_atomic": 0.0685335338273059,
"volume": 2217.8923442502896,
"volume_molar": 8.787144662895802,
"formula_full": "K16 Yb8 Ti8 P24 O96",
"formula_reduced": "K2YbTi(PO4)3",
"formula_anonymous": "ABC2D3E12",
"energy": -1143.4160621,
"energy_per_atom": -7.522474092763159,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1077.4640621,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0038293,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:20.536000Z",
"spacegroup": 1
}
]
}