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{
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{
"id": "mp-532617",
"created_at": "2022-09-04T14:48:26.990636Z",
"structure_string": "Rb16 Yb3 Ti13 P24 O96\n1.0\n10.162126 -0.028412 0.002062\n-0.028433 10.159793 0.005985\n0.004196 0.011914 20.323235\nO P Rb Ti Yb\n96 24 16 13 3\ndirect\n0.005828 0.077951 0.173172 O\n0.004743 0.106282 0.667484 O\n0.026282 0.931995 0.400597 O\n0.991736 0.971587 0.895414 O\n0.027919 0.809826 0.128448 O\n0.010483 0.787734 0.621932 O\n0.035976 0.290675 0.236926 O\n0.030544 0.304137 0.743495 O\n0.065360 0.170720 0.375176 O\n0.079671 0.199229 0.867674 O\n0.078267 0.378928 0.000998 O\n0.084601 0.350031 0.505258 O\n0.136812 0.992793 0.293272 O\n0.144687 1.005046 0.797447 O\n0.199517 0.761633 0.236531 O\n0.203923 0.745749 0.747855 O\n0.191968 0.733677 0.043065 O\n0.190045 0.723529 0.538991 O\n0.210496 0.524920 0.265395 O\n0.209232 0.504392 0.769188 O\n0.245413 0.434121 0.416909 O\n0.229726 0.422612 0.903931 O\n0.257357 0.020509 0.401487 O\n0.226401 0.017016 0.914276 O\n0.251071 0.975438 0.165562 O\n0.256320 0.990418 0.643977 O\n0.276992 0.592645 0.151825 O\n0.273759 0.587335 0.656904 O\n0.293980 0.501436 0.017037 O\n0.297337 0.471166 0.535925 O\n0.329367 0.246550 0.281370 O\n0.306075 0.269129 0.794728 O\n0.306824 0.241554 0.490983 O\n0.295439 0.261426 0.994767 O\n0.346204 0.011350 0.053757 O\n0.370941 0.001435 0.534857 O\n0.423228 0.653049 0.249687 O\n0.422929 0.635096 0.753726 O\n0.418102 0.810266 0.118752 O\n0.416723 0.809041 0.611169 O\n0.467476 0.702925 0.995740 O\n0.454551 0.700511 0.489551 O\n0.478019 0.197914 0.378620 O\n0.495030 0.197589 0.868944 O\n0.487200 0.037629 0.156106 O\n0.497818 0.035422 0.641281 O\n0.492595 0.915861 0.424739 O\n0.489404 0.891725 0.915747 O\n0.502398 0.415162 0.317439 O\n0.509278 0.415839 0.813072 O\n0.516883 0.533662 0.100696 O\n0.519900 0.546648 0.602366 O\n0.529918 0.658241 0.878968 O\n0.519433 0.694339 0.371371 O\n0.524078 0.205934 0.746869 O\n0.570615 0.197635 0.265195 O\n0.580323 0.306057 0.140850 O\n0.587125 0.313855 0.632387 O\n0.591053 0.143988 0.494076 O\n0.603309 0.164166 0.997992 O\n0.647661 0.509746 0.206868 O\n0.654980 0.510628 0.705586 O\n0.698651 0.741524 0.265726 O\n0.661942 0.753105 0.766438 O\n0.685350 0.774565 0.458197 O\n0.692889 0.767822 0.958140 O\n0.707356 0.975272 0.228476 O\n0.690863 0.990504 0.734939 O\n0.732540 0.084711 0.097213 O\n0.733657 0.086485 0.594514 O\n0.753296 0.465373 0.096108 O\n0.754041 0.482560 0.591841 O\n0.727960 0.522634 0.350349 O\n0.752565 0.526468 0.841923 O\n0.777568 0.921032 0.344995 O\n0.756896 0.913348 0.848778 O\n0.804435 0.016172 0.480335 O\n0.797808 0.011462 0.984148 O\n0.810096 0.222241 0.203231 O\n0.803115 0.231958 0.707589 O\n0.812312 0.254176 0.511328 O\n0.832434 0.247768 0.013086 O\n0.845370 0.494465 0.458925 O\n0.846658 0.491777 0.956631 O\n0.919529 0.850791 0.247299 O\n0.889399 0.842517 0.747323 O\n0.897672 0.692384 0.384651 O\n0.916262 0.693342 0.888682 O\n0.958049 0.786823 0.503329 O\n0.964291 0.803450 0.008785 O\n0.978177 0.303219 0.118543 O\n0.964214 0.333802 0.625706 O\n0.967582 0.466869 0.351084 O\n0.987828 0.466491 0.853383 O\n0.988349 0.590576 0.072903 O\n0.998453 0.572859 0.563357 O\n0.044077 0.731740 0.063133 P\n0.041710 0.719446 0.557834 P\n0.120260 0.034068 0.366962 P\n0.115996 0.047497 0.866792 P\n0.231388 0.374886 0.484863 P\n0.224745 0.387768 0.978658 P\n0.278092 0.631628 0.226232 P\n0.277045 0.620338 0.731831 P\n0.375331 0.957380 0.120842 P\n0.382818 0.958406 0.608253 P\n0.465564 0.266794 0.309429 P\n0.457023 0.272221 0.807466 P\n0.546005 0.760876 0.935659 P\n0.538596 0.772310 0.436520 P\n0.623706 0.453270 0.136914 P\n0.629096 0.461093 0.634598 P\n0.736864 0.127791 0.023694 P\n0.731877 0.124496 0.520533 P\n0.777175 0.872439 0.272287 P\n0.755658 0.875490 0.774493 P\n0.862267 0.542950 0.386846 P\n0.875419 0.545566 0.886561 P\n0.958816 0.222511 0.183560 P\n0.951500 0.238935 0.686242 P\n0.077712 0.074273 0.033234 Rb\n0.076122 0.065425 0.533603 Rb\n0.200189 0.699697 0.392137 Rb\n0.208103 0.720076 0.896858 Rb\n0.288153 0.296704 0.145714 Rb\n0.288977 0.286575 0.650853 Rb\n0.428017 0.934566 0.287125 Rb\n0.416544 0.934401 0.782026 Rb\n0.562674 0.424505 0.963115 Rb\n0.561378 0.428800 0.464368 Rb\n0.708325 0.792339 0.103519 Rb\n0.711923 0.796176 0.605835 Rb\n0.800293 0.214867 0.351580 Rb\n0.788417 0.203282 0.854403 Rb\n0.937094 0.562755 0.216860 Rb\n0.938210 0.575936 0.714117 Rb\n0.089918 0.914833 0.208270 Ti\n0.139574 0.357899 0.823003 Ti\n0.359723 0.647431 0.070078 Ti\n0.357750 0.638691 0.573094 Ti\n0.415065 0.086750 0.453521 Ti\n0.584187 0.586835 0.292827 Ti\n0.587598 0.584416 0.792871 Ti\n0.645458 0.138792 0.180831 Ti\n0.641192 0.144125 0.677462 Ti\n0.857409 0.855127 0.428897 Ti\n0.855083 0.862003 0.929651 Ti\n0.913485 0.412855 0.541848 Ti\n0.913437 0.412656 0.042836 Ti\n0.082269 0.914224 0.704837 Yb\n0.150260 0.351132 0.324989 Yb\n0.415497 0.085514 0.957069 Yb\n",
"nsites": 152,
"nelements": 5,
"elements": [
"O",
"P",
"Rb",
"Ti",
"Yb"
],
"chemical_system": "O-P-Rb-Ti-Yb",
"density": 3.7893230208815685,
"density_atomic": 0.07244107402316986,
"volume": 2098.25712897884,
"volume_molar": 8.313157750910557,
"formula_full": "Rb16 Yb3 Ti13 P24 O96",
"formula_reduced": "Rb16Yb3Ti13(PO4)24",
"formula_anonymous": "A3B13C16D24E96",
"energy": -1183.52728945,
"energy_per_atom": -7.7863637463815785,
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"energy_uncorrected": -1117.57528945,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 2.6437555,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:17.446000Z",
"spacegroup": 1
},
{
"id": "mp-851105",
"created_at": "2022-09-04T14:44:08.596436Z",
"structure_string": "Li16 Cu16 S24 O96\n1.0\n8.646496 0.000000 0.000000\n0.000000 8.680903 0.000000\n0.000000 0.000000 24.131490\nLi Cu S O\n16 16 24 96\ndirect\n0.037562 0.623532 0.290931 Li\n0.037562 0.876468 0.790931 Li\n0.146502 0.931142 0.008169 Li\n0.146502 0.568858 0.508169 Li\n0.353498 0.068858 0.508169 Li\n0.353498 0.431142 0.008169 Li\n0.462438 0.123532 0.290931 Li\n0.462438 0.376468 0.790931 Li\n0.537562 0.623532 0.209069 Li\n0.537562 0.876468 0.709069 Li\n0.646502 0.568858 0.991831 Li\n0.646502 0.931142 0.491831 Li\n0.853498 0.431142 0.491831 Li\n0.853498 0.068858 0.991831 Li\n0.962438 0.123532 0.209069 Li\n0.962438 0.376468 0.709069 Li\n0.006265 0.401604 0.065674 Cu\n0.006265 0.098396 0.565674 Cu\n0.997630 0.797169 0.179404 Cu\n0.997630 0.702831 0.679404 Cu\n0.502370 0.297169 0.179404 Cu\n0.502370 0.202831 0.679404 Cu\n0.493735 0.598396 0.565674 Cu\n0.493735 0.901604 0.065674 Cu\n0.506265 0.401604 0.434326 Cu\n0.506265 0.098396 0.934326 Cu\n0.497630 0.702831 0.820596 Cu\n0.497630 0.797169 0.320596 Cu\n0.002370 0.297169 0.320596 Cu\n0.002370 0.202831 0.820596 Cu\n0.993735 0.901604 0.434326 Cu\n0.993735 0.598396 0.934326 Cu\n0.142455 0.947928 0.297911 S\n0.142455 0.552072 0.797911 S\n0.147739 0.252881 0.444540 S\n0.147739 0.247119 0.944540 S\n0.195797 0.094149 0.115746 S\n0.195797 0.405851 0.615746 S\n0.304203 0.594149 0.115746 S\n0.304203 0.905851 0.615746 S\n0.352261 0.752881 0.444540 S\n0.352261 0.747119 0.944540 S\n0.357545 0.447928 0.297911 S\n0.357545 0.052072 0.797911 S\n0.642455 0.552072 0.702089 S\n0.642455 0.947928 0.202089 S\n0.647739 0.252881 0.055460 S\n0.647739 0.247119 0.555460 S\n0.695797 0.094149 0.384254 S\n0.695797 0.405851 0.884254 S\n0.804203 0.594149 0.384254 S\n0.804203 0.905851 0.884254 S\n0.852261 0.752881 0.055460 S\n0.852261 0.747119 0.555460 S\n0.857545 0.447928 0.202089 S\n0.857545 0.052072 0.702089 S\n0.061960 0.388826 0.464012 O\n0.061960 0.111174 0.964012 O\n0.079975 0.098378 0.277753 O\n0.079975 0.401622 0.777753 O\n0.084791 0.105859 0.471052 O\n0.084791 0.394141 0.971052 O\n0.085584 0.907980 0.353268 O\n0.085584 0.592020 0.853268 O\n0.093094 0.189328 0.080253 O\n0.093094 0.310672 0.580253 O\n0.090744 0.822850 0.258978 O\n0.090744 0.677150 0.758978 O\n0.096593 0.008556 0.156430 O\n0.096593 0.491444 0.656430 O\n0.139594 0.235817 0.383711 O\n0.139594 0.264183 0.883711 O\n0.185568 0.457945 0.295827 O\n0.185568 0.042055 0.795827 O\n0.190280 0.683832 0.146701 O\n0.190280 0.816168 0.646701 O\n0.187295 0.763683 0.463022 O\n0.187295 0.736317 0.963022 O\n0.227864 0.017439 0.576234 O\n0.227864 0.482561 0.076234 O\n0.272136 0.982561 0.076234 O\n0.272136 0.517439 0.576234 O\n0.312705 0.236317 0.963022 O\n0.312705 0.263683 0.463022 O\n0.309720 0.183832 0.146701 O\n0.309720 0.316168 0.646701 O\n0.314432 0.957945 0.295827 O\n0.314432 0.542055 0.795827 O\n0.360406 0.735817 0.383711 O\n0.360406 0.764183 0.883711 O\n0.403407 0.991444 0.656430 O\n0.403407 0.508556 0.156430 O\n0.409256 0.322850 0.258978 O\n0.409256 0.177150 0.758978 O\n0.406906 0.689328 0.080253 O\n0.406906 0.810672 0.580253 O\n0.414416 0.092020 0.853268 O\n0.414416 0.407980 0.353268 O\n0.415209 0.894141 0.971052 O\n0.415209 0.605859 0.471052 O\n0.420025 0.598378 0.277753 O\n0.420025 0.901622 0.777753 O\n0.438040 0.611174 0.964012 O\n0.438040 0.888826 0.464012 O\n0.561960 0.388826 0.035988 O\n0.561960 0.111174 0.535988 O\n0.579975 0.098378 0.222247 O\n0.579975 0.401622 0.722247 O\n0.584791 0.105859 0.028948 O\n0.584791 0.394141 0.528948 O\n0.585584 0.592020 0.646732 O\n0.585584 0.907980 0.146732 O\n0.593094 0.189328 0.419747 O\n0.593094 0.310672 0.919747 O\n0.590744 0.822850 0.241022 O\n0.590744 0.677150 0.741022 O\n0.596593 0.008556 0.343570 O\n0.596593 0.491444 0.843570 O\n0.639594 0.235817 0.116289 O\n0.639594 0.264183 0.616289 O\n0.685568 0.457945 0.204173 O\n0.685568 0.042055 0.704173 O\n0.690280 0.683832 0.353299 O\n0.690280 0.816168 0.853299 O\n0.687295 0.763683 0.036978 O\n0.687295 0.736317 0.536978 O\n0.727864 0.482561 0.423766 O\n0.727864 0.017439 0.923766 O\n0.772136 0.982561 0.423766 O\n0.772136 0.517439 0.923766 O\n0.812705 0.263683 0.036978 O\n0.812705 0.236317 0.536978 O\n0.809720 0.183832 0.353299 O\n0.809720 0.316168 0.853299 O\n0.814432 0.542055 0.704173 O\n0.814432 0.957945 0.204173 O\n0.860406 0.735817 0.116289 O\n0.860406 0.764183 0.616289 O\n0.903407 0.508556 0.343570 O\n0.903407 0.991444 0.843570 O\n0.909256 0.322850 0.241022 O\n0.909256 0.177150 0.741022 O\n0.906906 0.689328 0.419747 O\n0.906906 0.810672 0.919747 O\n0.914416 0.407980 0.146732 O\n0.914416 0.092020 0.646732 O\n0.915209 0.605859 0.028948 O\n0.915209 0.894141 0.528948 O\n0.920025 0.598378 0.222247 O\n0.920025 0.901622 0.722247 O\n0.938040 0.611174 0.535988 O\n0.938040 0.888826 0.035988 O\n",
"nsites": 152,
"nelements": 4,
"elements": [
"Li",
"Cu",
"S",
"O"
],
"chemical_system": "Cu-Li-O-S",
"density": 3.147537811245122,
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"volume": 1811.2949931755459,
"volume_molar": 7.176232504464722,
"formula_full": "Li16 Cu16 S24 O96",
"formula_reduced": "Li2Cu2(SO4)3",
"formula_anonymous": "A2B2C3D12",
"energy": -938.76399358,
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"energy_uncorrected": -872.81199358,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:36:31.232000Z",
"spacegroup": 61
},
{
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{
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"structure_string": "Ag8 B40 H48 N16 Cl40\n1.0\n15.084616 0.000000 0.000000\n0.000000 12.532203 0.000000\n0.000000 0.000000 14.014372\nAg B H N Cl\n8 40 48 16 40\ndirect\n0.705897 0.101654 0.936559 Ag\n0.794103 0.398346 0.436559 Ag\n0.205897 0.398346 0.063441 Ag\n0.294103 0.101654 0.563441 Ag\n0.294103 0.898346 0.063441 Ag\n0.205897 0.601654 0.563441 Ag\n0.794103 0.601654 0.936559 Ag\n0.705897 0.898346 0.436559 Ag\n0.387035 0.259161 0.300438 B\n0.112965 0.240839 0.800438 B\n0.887035 0.240839 0.699562 B\n0.612965 0.259161 0.199562 B\n0.612965 0.740839 0.699562 B\n0.887035 0.759161 0.199562 B\n0.112965 0.759161 0.300438 B\n0.387035 0.740839 0.800438 B\n0.484012 0.297455 0.350483 B\n0.015988 0.202545 0.850483 B\n0.984012 0.202545 0.649517 B\n0.515988 0.297455 0.149517 B\n0.515988 0.702545 0.649517 B\n0.984012 0.797455 0.149517 B\n0.015988 0.797455 0.350483 B\n0.484012 0.702545 0.850483 B\n0.577584 0.219111 0.308457 B\n0.922416 0.280889 0.808457 B\n0.077584 0.280889 0.691543 B\n0.422416 0.219111 0.191543 B\n0.422416 0.780889 0.691543 B\n0.077584 0.719111 0.191543 B\n0.922416 0.719111 0.308457 B\n0.577584 0.780889 0.808457 B\n0.559243 0.355316 0.261676 B\n0.940757 0.144684 0.761676 B\n0.059243 0.144684 0.738324 B\n0.440757 0.355316 0.238324 B\n0.440757 0.644684 0.738324 B\n0.059243 0.855316 0.238324 B\n0.940757 0.855316 0.261676 B\n0.559243 0.644684 0.761676 B\n0.465542 0.162270 0.303261 B\n0.034458 0.337730 0.803261 B\n0.965542 0.337730 0.696739 B\n0.534458 0.162270 0.196739 B\n0.534458 0.837730 0.696739 B\n0.965542 0.662270 0.196739 B\n0.034458 0.662270 0.303261 B\n0.465542 0.837730 0.803261 B\n0.801749 0.946265 0.026535 H\n0.698251 0.553735 0.526535 H\n0.301749 0.553735 0.973465 H\n0.198251 0.946265 0.473465 H\n0.198251 0.053735 0.973465 H\n0.301749 0.446265 0.473465 H\n0.698251 0.446265 0.026535 H\n0.801749 0.053735 0.526535 H\n0.859403 0.057165 0.028841 H\n0.640597 0.442835 0.528841 H\n0.359403 0.442835 0.971159 H\n0.140597 0.057165 0.471159 H\n0.140597 0.942835 0.971159 H\n0.359403 0.557165 0.471159 H\n0.640597 0.557165 0.028841 H\n0.859403 0.942835 0.528841 H\n0.777480 0.038755 0.105092 H\n0.722520 0.461245 0.605092 H\n0.277480 0.461245 0.894908 H\n0.222520 0.038755 0.394908 H\n0.222520 0.961245 0.894908 H\n0.277480 0.538755 0.394908 H\n0.722520 0.538755 0.105092 H\n0.777480 0.961245 0.605092 H\n0.588598 0.120220 0.791223 H\n0.911402 0.379780 0.291223 H\n0.088598 0.379780 0.208777 H\n0.411402 0.120220 0.708777 H\n0.411402 0.879780 0.208777 H\n0.088598 0.620220 0.708777 H\n0.911402 0.620220 0.791223 H\n0.588598 0.879780 0.291223 H\n0.563047 0.211484 0.872287 H\n0.936953 0.288516 0.372287 H\n0.063047 0.288516 0.127713 H\n0.436953 0.211484 0.627713 H\n0.436953 0.788516 0.127713 H\n0.063047 0.711484 0.627713 H\n0.936953 0.711484 0.872287 H\n0.563047 0.788516 0.372287 H\n0.645647 0.232831 0.796774 H\n0.854353 0.267169 0.296774 H\n0.145647 0.267169 0.203226 H\n0.354353 0.232831 0.703226 H\n0.354353 0.767169 0.203226 H\n0.145647 0.732831 0.703226 H\n0.854353 0.732831 0.796774 H\n0.645647 0.767169 0.296774 H\n0.796737 0.027038 0.035993 N\n0.703263 0.472962 0.535993 N\n0.296737 0.472962 0.964007 N\n0.203263 0.027038 0.464007 N\n0.203263 0.972962 0.964007 N\n0.296737 0.527038 0.464007 N\n0.703263 0.527038 0.035993 N\n0.796737 0.972962 0.535993 N\n0.614219 0.176203 0.836817 N\n0.885781 0.323797 0.336817 N\n0.114219 0.323797 0.163183 N\n0.385781 0.176203 0.663183 N\n0.385781 0.823797 0.163183 N\n0.114219 0.676203 0.663183 N\n0.885781 0.676203 0.836817 N\n0.614219 0.823797 0.336817 N\n0.277682 0.261441 0.349060 Cl\n0.222318 0.238559 0.849060 Cl\n0.777682 0.238559 0.650940 Cl\n0.722318 0.261441 0.150940 Cl\n0.722318 0.738559 0.650940 Cl\n0.777682 0.761441 0.150940 Cl\n0.222318 0.761441 0.349060 Cl\n0.277682 0.738559 0.849060 Cl\n0.485768 0.345999 0.471962 Cl\n0.014232 0.154001 0.971962 Cl\n0.985768 0.154001 0.528038 Cl\n0.514232 0.345999 0.028038 Cl\n0.514232 0.654001 0.528038 Cl\n0.985768 0.845999 0.028038 Cl\n0.014232 0.845999 0.471962 Cl\n0.485768 0.654001 0.971962 Cl\n0.656189 0.168701 0.393906 Cl\n0.843811 0.331299 0.893906 Cl\n0.156189 0.331299 0.606094 Cl\n0.343811 0.168701 0.106094 Cl\n0.343811 0.831299 0.606094 Cl\n0.156189 0.668701 0.106094 Cl\n0.843811 0.668701 0.393906 Cl\n0.656189 0.831299 0.893906 Cl\n0.614231 0.479872 0.287111 Cl\n0.885769 0.020128 0.787111 Cl\n0.114231 0.020128 0.712889 Cl\n0.385769 0.479872 0.212889 Cl\n0.385769 0.520128 0.712889 Cl\n0.114231 0.979872 0.212889 Cl\n0.885769 0.979872 0.287111 Cl\n0.614231 0.520128 0.787111 Cl\n0.442255 0.037589 0.362672 Cl\n0.057745 0.462411 0.862672 Cl\n0.942255 0.462411 0.637328 Cl\n0.557745 0.037589 0.137328 Cl\n0.557745 0.962411 0.637328 Cl\n0.942255 0.537589 0.137328 Cl\n0.057745 0.537589 0.362672 Cl\n0.442255 0.962411 0.862672 Cl\n",
"nsites": 152,
"nelements": 5,
"elements": [
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"B",
"H",
"N",
"Cl"
],
"chemical_system": "Ag-B-Cl-H-N",
"density": 1.8715554339533944,
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"formula_full": "Ag8 B40 H48 N16 Cl40",
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"updated_at": "2021-11-28T01:34:27.123000Z",
"spacegroup": 60
},
{
"id": "mp-1247717",
"created_at": "2022-09-04T14:41:20.228176Z",
"structure_string": "Ca32 Mn24 Al8 O88\n1.0\n10.824257 -0.016325 -0.060800\n-0.022623 15.228153 0.045775\n-0.059590 0.032394 10.760565\nCa Mn Al O\n32 24 8 88\ndirect\n0.010276 0.112635 0.500502 Ca\n0.021339 0.120764 0.991920 Ca\n0.021050 0.627842 0.501667 Ca\n0.023600 0.626142 0.995569 Ca\n0.522131 0.127400 0.505432 Ca\n0.525352 0.121649 0.975284 Ca\n0.520844 0.625305 0.499390 Ca\n0.527052 0.629404 0.996009 Ca\n0.496076 0.365729 0.005768 Ca\n0.476717 0.382500 0.509064 Ca\n0.499439 0.874587 0.978502 Ca\n0.481757 0.872484 0.508247 Ca\n0.970195 0.379724 0.001629 Ca\n0.974298 0.387027 0.508629 Ca\n0.982780 0.874804 0.011068 Ca\n0.973018 0.873081 0.507151 Ca\n0.229604 0.385018 0.257170 Ca\n0.239785 0.378637 0.744256 Ca\n0.227860 0.881244 0.242490 Ca\n0.239554 0.877703 0.758780 Ca\n0.729705 0.385249 0.249677 Ca\n0.727765 0.374906 0.752040 Ca\n0.739564 0.866814 0.242177 Ca\n0.726688 0.874913 0.742177 Ca\n0.248068 0.120100 0.251955 Ca\n0.273789 0.119621 0.735937 Ca\n0.265805 0.620936 0.257653 Ca\n0.256378 0.630897 0.747281 Ca\n0.755721 0.119479 0.255393 Ca\n0.765115 0.119258 0.754232 Ca\n0.777340 0.626365 0.255502 Ca\n0.777087 0.624321 0.757552 Ca\n0.997096 0.993722 0.254337 Mn\n0.998675 0.997921 0.754316 Mn\n0.998383 0.501976 0.252390 Mn\n0.006761 0.499073 0.753865 Mn\n0.496471 0.501721 0.247007 Mn\n0.505371 0.500548 0.742823 Mn\n0.258894 0.004209 0.003688 Mn\n0.248947 0.500254 0.501471 Mn\n0.751062 0.997529 0.994801 Mn\n0.742919 0.000036 0.500322 Mn\n0.748688 0.501166 0.004201 Mn\n0.751128 0.501177 0.498752 Mn\n0.253140 0.745204 0.998236 Mn\n0.250645 0.753915 0.496872 Mn\n0.753286 0.243371 0.004234 Mn\n0.752628 0.251183 0.504787 Mn\n0.752947 0.749415 0.998426 Mn\n0.751959 0.747871 0.500827 Mn\n0.992306 0.249099 0.755464 Mn\n0.004901 0.747398 0.252839 Mn\n0.001474 0.752217 0.750387 Mn\n0.499318 0.248890 0.743675 Mn\n0.506564 0.746981 0.254491 Mn\n0.499170 0.749059 0.747931 Mn\n0.510353 0.981536 0.227134 Al\n0.497807 0.999059 0.741456 Al\n0.230066 0.995705 0.514349 Al\n0.232975 0.493778 0.016956 Al\n0.251647 0.253793 0.954914 Al\n0.270545 0.240796 0.469926 Al\n0.985767 0.265340 0.283785 Al\n0.518300 0.261475 0.272328 Al\n0.116748 0.767327 0.113576 O\n0.103979 0.770396 0.600419 O\n0.561241 0.242374 0.117942 O\n0.605946 0.275975 0.603352 O\n0.602171 0.768897 0.102162 O\n0.599357 0.762983 0.600146 O\n0.392489 0.216650 0.356082 O\n0.395872 0.229373 0.886895 O\n0.390924 0.727483 0.389810 O\n0.401549 0.733283 0.899288 O\n0.899203 0.228126 0.411539 O\n0.900534 0.233562 0.900845 O\n0.897449 0.729186 0.397397 O\n0.897027 0.727893 0.896422 O\n0.136345 0.232069 0.337319 O\n0.153318 0.234585 0.823355 O\n0.148395 0.728151 0.354205 O\n0.144347 0.735827 0.851695 O\n0.653480 0.233406 0.356879 O\n0.646543 0.232325 0.853252 O\n0.653216 0.727727 0.357781 O\n0.646446 0.730903 0.850507 O\n0.359373 0.263512 0.625603 O\n0.349717 0.769872 0.646208 O\n0.893303 0.243941 0.149190 O\n0.861037 0.278718 0.644192 O\n0.859285 0.768133 0.142750 O\n0.855074 0.772384 0.646900 O\n0.360247 0.477272 0.133557 O\n0.357147 0.479586 0.642735 O\n0.366021 0.014099 0.163238 O\n0.359631 0.989551 0.627022 O\n0.854372 0.480026 0.148252 O\n0.858189 0.479486 0.649716 O\n0.855956 0.983955 0.145082 O\n0.858782 0.979647 0.646132 O\n0.139110 0.015613 0.363832 O\n0.149478 0.025188 0.863044 O\n0.148779 0.515621 0.352756 O\n0.163169 0.512621 0.859167 O\n0.590027 0.037573 0.345652 O\n0.643156 0.012881 0.852464 O\n0.646077 0.521356 0.349905 O\n0.637332 0.520895 0.862086 O\n0.394275 0.015548 0.888381 O\n0.392621 0.517232 0.394846 O\n0.881264 0.025556 0.383877 O\n0.894905 0.021687 0.895439 O\n0.900074 0.523052 0.396835 O\n0.899693 0.513200 0.898562 O\n0.100259 0.475563 0.111377 O\n0.109856 0.479782 0.606976 O\n0.108407 0.998000 0.113402 O\n0.101670 0.980027 0.613832 O\n0.602689 0.479542 0.107747 O\n0.612444 0.481461 0.599574 O\n0.609885 0.977289 0.098929 O\n0.603531 0.983611 0.602392 O\n0.004977 0.379048 0.290818 O\n0.021169 0.373444 0.783644 O\n0.008902 0.868115 0.287131 O\n0.017296 0.876392 0.797505 O\n0.500044 0.376352 0.287702 O\n0.497017 0.377581 0.790417 O\n0.488813 0.871426 0.278242 O\n0.502915 0.874401 0.769699 O\n0.499219 0.125531 0.717300 O\n0.480797 0.626144 0.205989 O\n0.475735 0.623233 0.722469 O\n0.988703 0.128681 0.710104 O\n0.996051 0.622233 0.209025 O\n0.999198 0.624470 0.717278 O\n0.210895 0.176019 0.064766 O\n0.238416 0.126073 0.517452 O\n0.253615 0.617961 0.032291 O\n0.239689 0.623858 0.536060 O\n0.737547 0.120781 0.037139 O\n0.738253 0.128192 0.541383 O\n0.741988 0.625799 0.038851 O\n0.743808 0.624294 0.543486 O\n0.246726 0.363216 0.469250 O\n0.257038 0.367962 0.985906 O\n0.262964 0.879899 0.457570 O\n0.282374 0.868192 0.005206 O\n0.763586 0.377168 0.458216 O\n0.748498 0.369656 0.982767 O\n0.751326 0.875512 0.457585 O\n0.763541 0.874140 0.958885 O\n",
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],
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"formula_full": "Ca32 Mn24 Al8 O88",
"formula_reduced": "Ca4Mn3AlO11",
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"updated_at": "2021-11-28T01:35:19.088000Z",
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},
{
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{
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{
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"elements": [
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"updated_at": "2021-11-28T01:36:40.628000Z",
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},
{
"id": "mp-647867",
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{
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"created_at": "2022-09-04T14:46:54.850176Z",
"structure_string": "Sr12 Ca20 Mn32 O88\n1.0\n10.931451 -0.034680 -0.083093\n-0.046609 15.706559 0.003508\n-0.081118 0.001648 10.902846\nSr Ca Mn O\n12 20 32 88\ndirect\n0.000422 0.115311 0.498518 Sr\n0.000414 0.115573 0.998198 Sr\n0.007737 0.626969 0.497542 Sr\n0.499392 0.387922 0.002027 Sr\n0.498340 0.387664 0.502500 Sr\n0.499416 0.862786 0.000923 Sr\n0.239729 0.389284 0.256274 Sr\n0.239247 0.388900 0.754970 Sr\n0.233659 0.871302 0.251973 Sr\n0.232334 0.113748 0.244564 Sr\n0.231159 0.114925 0.747404 Sr\n0.261234 0.628736 0.254182 Sr\n0.014627 0.626957 0.995836 Ca\n0.538953 0.127072 0.485767 Ca\n0.540314 0.126777 0.985978 Ca\n0.519381 0.625128 0.497132 Ca\n0.521148 0.625244 0.998305 Ca\n0.495776 0.855953 0.502037 Ca\n0.965081 0.387491 0.998597 Ca\n0.965599 0.388167 0.495738 Ca\n0.974036 0.871363 0.008891 Ca\n0.971943 0.871358 0.506431 Ca\n0.222843 0.870233 0.749947 Ca\n0.747795 0.394084 0.254500 Ca\n0.746812 0.393403 0.751645 Ca\n0.750130 0.859350 0.254706 Ca\n0.745729 0.859813 0.751371 Ca\n0.269896 0.628588 0.759197 Ca\n0.777291 0.116832 0.249915 Ca\n0.777943 0.117163 0.752486 Ca\n0.763635 0.625853 0.252482 Ca\n0.768430 0.625602 0.754616 Ca\n0.992261 0.991699 0.254124 Mn\n0.990860 0.990019 0.753784 Mn\n-0.000454 0.502455 0.246227 Mn\n0.001409 0.503078 0.749537 Mn\n0.514190 0.984158 0.235610 Mn\n0.510794 0.983248 0.731591 Mn\n0.499804 0.506316 0.250497 Mn\n0.499755 0.507027 0.750106 Mn\n0.241728 0.994302 0.007402 Mn\n0.243494 0.994209 0.513509 Mn\n0.249078 0.507058 0.002071 Mn\n0.248252 0.507955 0.505662 Mn\n0.747939 0.998179 0.996470 Mn\n0.743900 0.997628 0.496516 Mn\n0.749591 0.505131 0.001579 Mn\n0.747731 0.504540 0.502152 Mn\n0.262838 0.240800 0.963977 Mn\n0.263388 0.239059 0.464172 Mn\n0.250594 0.750663 0.999902 Mn\n0.250201 0.751990 0.507840 Mn\n0.752345 0.250905 0.005513 Mn\n0.751448 0.250247 0.506481 Mn\n0.752248 0.747062 0.000911 Mn\n0.748693 0.747652 0.501289 Mn\n0.985155 0.254959 0.259603 Mn\n0.985192 0.256253 0.759564 Mn\n0.000077 0.749063 0.249810 Mn\n0.001638 0.748501 0.752201 Mn\n0.527866 0.258136 0.257895 Mn\n0.527102 0.258597 0.758415 Mn\n0.501585 0.745916 0.253295 Mn\n0.500612 0.745412 0.752038 Mn\n0.107992 0.770703 0.104115 O\n0.107651 0.776004 0.608641 O\n0.585745 0.250375 0.098324 O\n0.584567 0.250340 0.598921 O\n0.617710 0.763331 0.118079 O\n0.611146 0.762003 0.611222 O\n0.404940 0.211442 0.358147 O\n0.405200 0.212483 0.860459 O\n0.397148 0.732102 0.398487 O\n0.397750 0.728041 0.894472 O\n0.898045 0.243423 0.415797 O\n0.899050 0.244048 0.915813 O\n0.884095 0.735156 0.385248 O\n0.892911 0.730519 0.892792 O\n0.147781 0.244177 0.333079 O\n0.147777 0.246258 0.831897 O\n0.140770 0.739715 0.361165 O\n0.148802 0.736984 0.851285 O\n0.655152 0.216927 0.354215 O\n0.655526 0.217278 0.853963 O\n0.641184 0.726658 0.361186 O\n0.643802 0.727224 0.859094 O\n0.362608 0.766373 0.142243 O\n0.357862 0.771390 0.649596 O\n0.847084 0.276226 0.150984 O\n0.847890 0.276723 0.650973 O\n0.863153 0.768473 0.137054 O\n0.861788 0.766759 0.639216 O\n0.361529 0.491734 0.138771 O\n0.360635 0.491127 0.640998 O\n0.361638 0.996241 0.152358 O\n0.352682 0.992948 0.665557 O\n0.860913 0.482699 0.136638 O\n0.861538 0.484428 0.637574 O\n0.849172 0.978360 0.143585 O\n0.845408 0.977549 0.644357 O\n0.139998 0.008252 0.369524 O\n0.137330 0.008000 0.866693 O\n0.139895 0.513124 0.360586 O\n0.145498 0.517232 0.854674 O\n0.626918 0.029635 0.347650 O\n0.623230 0.027865 0.846513 O\n0.638802 0.520183 0.361298 O\n0.641400 0.521101 0.859625 O\n0.390133 0.515286 0.391578 O\n0.392272 0.517469 0.891131 O\n0.879405 0.012873 0.388810 O\n0.879944 0.013076 0.887409 O\n0.884380 0.510090 0.385527 O\n0.891624 0.515798 0.892599 O\n0.107342 0.482084 0.104659 O\n0.106354 0.480019 0.607081 O\n0.100903 0.983122 0.120027 O\n0.098503 0.980106 0.619870 O\n0.616552 0.490324 0.116500 O\n0.615313 0.490898 0.616019 O\n0.598521 0.999151 0.087879 O\n0.586989 0.993685 0.579234 O\n0.004150 0.377238 0.277410 O\n0.002107 0.379348 0.782190 O\n0.993730 0.872003 0.287973 O\n0.997379 0.869808 0.791780 O\n0.499870 0.378206 0.267221 O\n0.500531 0.378913 0.767624 O\n0.512492 0.870455 0.288342 O\n0.520198 0.868487 0.777726 O\n0.496005 0.626885 0.214311 O\n0.489424 0.626895 0.712011 O\n0.993831 0.130877 0.226659 O\n0.993966 0.132235 0.725879 O\n0.993598 0.624376 0.216956 O\n0.992257 0.624781 0.723820 O\n0.249214 0.126556 0.018301 O\n0.253999 0.125399 0.521830 O\n0.235452 0.630690 0.025735 O\n0.240952 0.632368 0.538863 O\n0.754934 0.125707 0.035607 O\n0.751257 0.124295 0.539218 O\n0.746802 0.625449 0.036347 O\n0.748954 0.625622 0.535399 O\n0.269258 0.352183 0.504179 O\n0.268915 0.354862 0.001852 O\n0.282148 0.881199 0.475131 O\n0.273034 0.879868 0.963924 O\n0.740334 0.374547 0.470559 O\n0.741836 0.375919 0.967598 O\n0.744610 0.873769 0.467747 O\n0.747515 0.873418 0.965973 O\n",
"nsites": 152,
"nelements": 4,
"elements": [
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"Ca",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-O-Sr",
"density": 4.452389549635424,
"density_atomic": 0.0812032683003635,
"volume": 1871.845840462552,
"volume_molar": 7.416131008082889,
"formula_full": "Sr12 Ca20 Mn32 O88",
"formula_reduced": "Sr3Ca5Mn8O22",
"formula_anonymous": "A3B5C8D22",
"energy": -1167.81099099,
"energy_per_atom": -7.6829670459868415,
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"total_magnetization": 112.0000797,
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"updated_at": "2021-11-28T01:37:40.668000Z",
"spacegroup": 1
},
{
"id": "mp-1198497",
"created_at": "2022-09-04T14:43:03.371184Z",
"structure_string": "Na8 H64 C16 S16 N8 O40\n1.0\n4.745990 12.324571 0.000000\n-4.745990 12.324571 0.000000\n0.000000 4.993443 14.807781\nNa H C S N O\n8 64 16 16 8 40\ndirect\n0.656261 0.638800 0.619505 Na\n0.361200 0.343739 0.880495 Na\n0.343739 0.361200 0.380495 Na\n0.638800 0.656261 0.119505 Na\n0.638762 0.361238 0.750000 Na\n0.361238 0.638762 0.250000 Na\n0.500000 0.000000 0.500000 Na\n0.000000 0.500000 0.000000 Na\n0.573643 0.548711 0.540203 H\n0.451289 0.426357 0.959797 H\n0.426357 0.451289 0.459797 H\n0.548711 0.573643 0.040203 H\n0.431059 0.647138 0.608482 H\n0.352862 0.568941 0.891518 H\n0.568941 0.352862 0.391518 H\n0.647138 0.431059 0.108482 H\n0.792926 0.778925 0.512611 H\n0.221075 0.207074 0.987389 H\n0.207074 0.221075 0.487389 H\n0.778925 0.792926 0.012611 H\n0.752323 0.773133 0.617509 H\n0.226867 0.247677 0.882491 H\n0.247677 0.226867 0.382491 H\n0.773133 0.752323 0.117509 H\n0.106322 0.000799 0.760675 H\n0.999201 0.893678 0.739325 H\n0.893678 0.999201 0.239325 H\n0.000799 0.106322 0.260675 H\n0.238809 0.009934 0.753631 H\n0.990066 0.761191 0.746369 H\n0.761191 0.990066 0.246369 H\n0.009934 0.238809 0.253631 H\n0.306552 0.827782 0.763241 H\n0.172218 0.693448 0.736759 H\n0.693448 0.172218 0.236759 H\n0.827782 0.306552 0.263241 H\n0.007004 0.089826 0.491786 H\n0.910174 0.992996 0.008214 H\n0.992996 0.910174 0.508214 H\n0.089826 0.007004 0.991786 H\n0.996890 0.233511 0.424525 H\n0.766489 0.003110 0.075475 H\n0.003110 0.766489 0.575475 H\n0.233511 0.996890 0.924525 H\n0.824196 0.285353 0.476633 H\n0.714647 0.175804 0.023367 H\n0.175804 0.714647 0.523367 H\n0.285353 0.824196 0.976633 H\n0.543655 0.848922 0.916409 H\n0.151078 0.456345 0.583591 H\n0.456345 0.151078 0.083591 H\n0.848922 0.543655 0.416409 H\n0.506068 0.960305 0.807384 H\n0.039695 0.493932 0.692616 H\n0.493932 0.039695 0.192616 H\n0.960305 0.506068 0.307384 H\n0.618759 0.928002 0.875825 H\n0.071998 0.381241 0.624175 H\n0.381241 0.071998 0.124175 H\n0.928002 0.618759 0.375825 H\n0.901519 0.385579 0.901796 H\n0.614421 0.098482 0.598204 H\n0.098481 0.614421 0.098204 H\n0.385579 0.901519 0.401796 H\n0.929852 0.326438 0.799794 H\n0.673562 0.070148 0.700206 H\n0.070148 0.673562 0.200206 H\n0.326438 0.929852 0.299794 H\n0.830294 0.310351 0.902128 H\n0.689649 0.169706 0.597872 H\n0.169706 0.689649 0.097872 H\n0.310351 0.830294 0.402128 H\n0.222135 0.948507 0.736741 C\n0.051493 0.777865 0.763259 C\n0.777865 0.051493 0.263259 C\n0.948507 0.222135 0.236741 C\n0.943840 0.209653 0.483131 C\n0.790347 0.056160 0.016869 C\n0.056160 0.790347 0.516869 C\n0.209653 0.943840 0.983131 C\n0.588296 0.880590 0.856564 C\n0.119410 0.411704 0.643436 C\n0.411704 0.119410 0.143436 C\n0.880590 0.588296 0.356564 C\n0.854155 0.375654 0.861995 C\n0.624346 0.145845 0.638005 C\n0.145845 0.624346 0.138005 C\n0.375654 0.854155 0.361995 C\n0.249214 0.959056 0.617400 S\n0.040944 0.750786 0.882600 S\n0.750786 0.040944 0.382600 S\n0.959056 0.249214 0.117400 S\n0.953869 0.243305 0.580915 S\n0.756695 0.046131 0.919085 S\n0.046131 0.756695 0.419085 S\n0.243305 0.953869 0.080915 S\n0.757112 0.715315 0.805461 S\n0.284685 0.242888 0.694539 S\n0.242888 0.284685 0.194539 S\n0.715315 0.757112 0.305461 S\n0.677326 0.560627 0.831869 S\n0.439373 0.322674 0.668131 S\n0.322674 0.439373 0.168131 S\n0.560627 0.677326 0.331869 S\n0.131728 0.137012 0.580192 N\n0.862988 0.868272 0.919808 N\n0.868272 0.862988 0.419808 N\n0.137012 0.131728 0.080192 N\n0.710733 0.654601 0.767465 N\n0.345399 0.289267 0.732535 N\n0.289267 0.345399 0.232535 N\n0.654601 0.710733 0.267465 N\n0.541470 0.557649 0.605295 O\n0.442351 0.458530 0.894705 O\n0.458530 0.442351 0.394705 O\n0.557649 0.541470 0.105295 O\n0.729449 0.774289 0.562557 O\n0.225711 0.270551 0.937443 O\n0.270551 0.225711 0.437443 O\n0.774289 0.729449 0.062557 O\n0.401489 0.896529 0.586241 O\n0.103471 0.598511 0.913759 O\n0.598511 0.103471 0.413759 O\n0.896529 0.401489 0.086241 O\n0.225864 0.877811 0.594875 O\n0.122189 0.774136 0.905125 O\n0.774136 0.122189 0.405125 O\n0.877811 0.225864 0.094875 O\n0.880458 0.399349 0.566829 O\n0.600651 0.119542 0.933171 O\n0.119542 0.600651 0.433171 O\n0.399349 0.880458 0.066829 O\n0.888028 0.205878 0.659520 O\n0.794122 0.111972 0.840480 O\n0.111972 0.794122 0.340480 O\n0.205878 0.888028 0.159520 O\n0.811705 0.762018 0.724475 O\n0.237982 0.188295 0.775525 O\n0.188295 0.237982 0.275525 O\n0.762018 0.811705 0.224475 O\n0.861152 0.606660 0.874228 O\n0.393340 0.138848 0.625772 O\n0.138848 0.393340 0.125772 O\n0.606660 0.861152 0.374228 O\n0.623674 0.543256 0.772959 O\n0.456744 0.376326 0.727041 O\n0.376326 0.456744 0.227041 O\n0.543256 0.623674 0.272959 O\n0.577017 0.626245 0.915093 O\n0.373755 0.422983 0.584907 O\n0.422983 0.373755 0.084907 O\n0.626245 0.577017 0.415093 O\n",
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"elements": [
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],
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"formula_full": "Na8 H64 C16 S16 N8 O40",
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"updated_at": "2021-11-28T01:35:56.283000Z",
"spacegroup": 15
}
]
}