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{
"id": "mp-1247606",
"created_at": "2022-09-04T14:48:27.406030Z",
"structure_string": "Sr4 Ca28 Mn28 Cr4 O88\n1.0\n10.871132 -0.033179 -0.070619\n-0.045033 15.621740 -0.001717\n-0.069094 -0.001863 10.846883\nSr Ca Mn Cr O\n4 28 28 4 88\ndirect\n0.002860 0.113477 0.500576 Sr\n0.499572 0.386415 0.999830 Sr\n0.240883 0.387170 0.258604 Sr\n0.232455 0.118697 0.243303 Sr\n0.993958 0.109884 0.007008 Ca\n0.018105 0.628551 0.496861 Ca\n0.016432 0.628796 0.996269 Ca\n0.536653 0.127146 0.483136 Ca\n0.546511 0.126888 0.982278 Ca\n0.521810 0.624973 0.499221 Ca\n0.522888 0.624448 0.997897 Ca\n0.493884 0.392167 0.501372 Ca\n0.494835 0.857189 0.000765 Ca\n0.495174 0.857354 0.501228 Ca\n0.965805 0.387615 0.000746 Ca\n0.964317 0.388387 0.501079 Ca\n0.968844 0.871671 0.007103 Ca\n0.970283 0.873297 0.508919 Ca\n0.233998 0.398300 0.743190 Ca\n0.224266 0.871326 0.254601 Ca\n0.223836 0.870787 0.749737 Ca\n0.740651 0.392877 0.251654 Ca\n0.733554 0.386544 0.750540 Ca\n0.742569 0.861435 0.253439 Ca\n0.741612 0.862443 0.749665 Ca\n0.224689 0.106944 0.733821 Ca\n0.268786 0.630236 0.258500 Ca\n0.269156 0.630109 0.756319 Ca\n0.776532 0.113486 0.248892 Ca\n0.781420 0.121612 0.754443 Ca\n0.772106 0.626105 0.254212 Ca\n0.770786 0.624812 0.756926 Ca\n0.992909 0.992344 0.755736 Mn\n0.002126 0.503918 0.249886 Mn\n0.000432 0.503091 0.749123 Mn\n0.507912 0.983220 0.232508 Mn\n0.508944 0.984298 0.735369 Mn\n0.500074 0.506857 0.251366 Mn\n0.496948 0.505434 0.750720 Mn\n0.245364 0.993456 0.509559 Mn\n0.248982 0.512160 0.004499 Mn\n0.248786 0.507733 0.503380 Mn\n0.745180 0.996330 0.995397 Mn\n0.742275 0.998168 0.497484 Mn\n0.751146 0.504753 0.001801 Mn\n0.748380 0.504779 0.503044 Mn\n0.264299 0.241968 0.470839 Mn\n0.250812 0.753412 0.004759 Mn\n0.251258 0.752042 0.504605 Mn\n0.757484 0.249728 0.004562 Mn\n0.747927 0.251811 0.505790 Mn\n0.750641 0.747268 0.001204 Mn\n0.750477 0.746723 0.502064 Mn\n0.992428 0.255759 0.760073 Mn\n0.002281 0.749607 0.251767 Mn\n0.001764 0.748685 0.750777 Mn\n0.528046 0.257691 0.258399 Mn\n0.514794 0.254161 0.749170 Mn\n0.500271 0.746658 0.253485 Mn\n0.500361 0.746465 0.754141 Mn\n0.992390 0.992318 0.253766 Cr\n0.235141 0.990887 0.009613 Cr\n0.261280 0.234004 0.935746 Cr\n0.979878 0.255003 0.269627 Cr\n0.108140 0.778354 0.106315 O\n0.107603 0.775835 0.605037 O\n0.589238 0.251463 0.097462 O\n0.582363 0.258149 0.584416 O\n0.611070 0.764816 0.112164 O\n0.610306 0.764710 0.612476 O\n0.404711 0.209130 0.354454 O\n0.395684 0.187454 0.853259 O\n0.398277 0.728821 0.399415 O\n0.398241 0.728749 0.900330 O\n0.905824 0.244172 0.423004 O\n0.916680 0.239669 0.925589 O\n0.893440 0.728815 0.392875 O\n0.893617 0.730253 0.893589 O\n0.146223 0.245239 0.337400 O\n0.177131 0.250044 0.790681 O\n0.148816 0.734754 0.354298 O\n0.148076 0.735346 0.854731 O\n0.660916 0.218132 0.350226 O\n0.658463 0.226444 0.855598 O\n0.644734 0.725940 0.358271 O\n0.644558 0.725541 0.858450 O\n0.358309 0.775637 0.148775 O\n0.357504 0.772709 0.649712 O\n0.849878 0.278273 0.154759 O\n0.845985 0.273734 0.655806 O\n0.860284 0.768752 0.142324 O\n0.860012 0.768498 0.641537 O\n0.361456 0.487979 0.139246 O\n0.355373 0.492814 0.643633 O\n0.350931 0.995051 0.158473 O\n0.349455 0.991391 0.666212 O\n0.860665 0.484187 0.142399 O\n0.856504 0.481085 0.644133 O\n0.840903 0.976431 0.144907 O\n0.844628 0.980161 0.647202 O\n0.144396 0.008322 0.365069 O\n0.141452 0.011098 0.861156 O\n0.146673 0.521795 0.355358 O\n0.148616 0.517505 0.853992 O\n0.624551 0.029016 0.344206 O\n0.631607 0.029003 0.842853 O\n0.643342 0.522963 0.358626 O\n0.641571 0.517736 0.858123 O\n0.394431 0.516878 0.395052 O\n0.391443 0.517795 0.894468 O\n0.878884 0.013076 0.391775 O\n0.885926 0.013947 0.893974 O\n0.894227 0.519609 0.395070 O\n0.895245 0.518528 0.894872 O\n0.108078 0.479028 0.104295 O\n0.105863 0.479152 0.604985 O\n0.095696 0.980729 0.107380 O\n0.098665 0.981685 0.618855 O\n0.615094 0.489627 0.115356 O\n0.608033 0.486269 0.611662 O\n0.587218 0.992816 0.077357 O\n0.584097 0.992519 0.578928 O\n0.007291 0.381557 0.287290 O\n0.013259 0.377609 0.785008 O\n0.002664 0.869683 0.294625 O\n0.000441 0.871813 0.791340 O\n0.502788 0.379319 0.277563 O\n0.485978 0.377599 0.768500 O\n0.517472 0.869186 0.290169 O\n0.517900 0.869295 0.790511 O\n0.485496 0.627625 0.211675 O\n0.488300 0.627424 0.713516 O\n0.992054 0.128651 0.223712 O\n0.000475 0.131196 0.729118 O\n0.994413 0.626419 0.211070 O\n0.994030 0.624978 0.713664 O\n0.217509 0.138420 0.019778 O\n0.255046 0.124476 0.526086 O\n0.234744 0.635552 0.042290 O\n0.236481 0.632426 0.539455 O\n0.755947 0.123255 0.035321 O\n0.746872 0.125279 0.540087 O\n0.745994 0.625802 0.037022 O\n0.744433 0.625172 0.541297 O\n0.277404 0.358637 0.501080 O\n0.275271 0.329032 0.016429 O\n0.282284 0.879747 0.464426 O\n0.280784 0.880622 0.961031 O\n0.743595 0.377250 0.467397 O\n0.747640 0.376481 0.968018 O\n0.746155 0.872878 0.467887 O\n0.746410 0.872839 0.963422 O\n",
"nsites": 152,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Mn",
"Cr",
"O"
],
"chemical_system": "Ca-Cr-Mn-O-Sr",
"density": 4.171077023656322,
"density_atomic": 0.08251943782945295,
"volume": 1841.990251001782,
"volume_molar": 7.297845111895041,
"formula_full": "Sr4 Ca28 Mn28 Cr4 O88",
"formula_reduced": "SrCa7Mn7CrO22",
"formula_anonymous": "ABC7D7E22",
"energy": -1176.63055139,
"energy_per_atom": -7.740990469671052,
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"band_gap": 0.0,
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"total_magnetization": 107.9999994,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:50.602000Z",
"spacegroup": 1
},
{
"id": "mp-1203788",
"created_at": "2022-09-04T14:48:30.515520Z",
"structure_string": "B4 H40 C8 N4\n1.0\n7.739487 0.000000 0.000000\n0.000000 6.267912 0.000000\n-3.096122 0.000000 12.968317\nB H C N\n4 40 8 4\ndirect\n0.200859 0.040952 0.337478 B\n0.799141 0.540952 0.162522 B\n0.799141 0.959048 0.662522 B\n0.200859 0.459048 0.837478 B\n0.372796 0.740354 0.244737 H\n0.627204 0.240354 0.255263 H\n0.627204 0.259646 0.755263 H\n0.372796 0.759646 0.744737 H\n0.489762 0.756931 0.376687 H\n0.510238 0.256931 0.123313 H\n0.510238 0.243069 0.623313 H\n0.489762 0.743069 0.876687 H\n0.369334 0.518281 0.329320 H\n0.630666 0.018281 0.170680 H\n0.630666 0.481719 0.670680 H\n0.369334 0.981719 0.829320 H\n0.201548 0.539065 0.459410 H\n0.798452 0.039065 0.040590 H\n0.798452 0.460935 0.540590 H\n0.201548 0.960935 0.959410 H\n0.077360 0.775757 0.472029 H\n0.922640 0.275757 0.027971 H\n0.922640 0.224243 0.527971 H\n0.077360 0.724243 0.972029 H\n0.314272 0.779038 0.511805 H\n0.685728 0.279038 0.988195 H\n0.685728 0.220962 0.488195 H\n0.314272 0.720962 0.011805 H\n0.102388 0.724331 0.299507 H\n0.897612 0.224331 0.200493 H\n0.897612 0.275669 0.700493 H\n0.102388 0.775669 0.799507 H\n0.062873 0.098111 0.359242 H\n0.937127 0.598111 0.140758 H\n0.937127 0.901889 0.640758 H\n0.062873 0.401889 0.859242 H\n0.330628 0.117345 0.396649 H\n0.669372 0.617345 0.103351 H\n0.669372 0.882655 0.603351 H\n0.330628 0.382655 0.896649 H\n0.201853 0.078256 0.247583 H\n0.798147 0.578256 0.252417 H\n0.798147 0.921744 0.752417 H\n0.201853 0.421744 0.747583 H\n0.371367 0.692829 0.323630 C\n0.628633 0.192829 0.176370 C\n0.628633 0.307171 0.676370 C\n0.371367 0.807171 0.823630 C\n0.200022 0.713940 0.455511 C\n0.799978 0.213940 0.044489 C\n0.799978 0.286060 0.544489 C\n0.200022 0.786060 0.955511 C\n0.211356 0.785225 0.350794 N\n0.788644 0.285225 0.149206 N\n0.788644 0.214775 0.649206 N\n0.211356 0.714775 0.850794 N\n",
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"C",
"N"
],
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"density": 0.6220740528027188,
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"volume": 629.0985489889863,
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"formula_full": "B4 H40 C8 N4",
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"updated_at": "2021-11-28T01:39:50.617000Z",
"spacegroup": 14
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{
"id": "mp-1195821",
"created_at": "2022-09-04T14:48:29.213125Z",
"structure_string": "Zr12 Cu32\n1.0\n7.949874 0.000000 0.000000\n0.000000 8.229156 0.000000\n0.000000 0.000000 10.084491\nZr Cu\n12 32\ndirect\n0.562819 0.446718 0.360263 Zr\n0.062819 0.053282 0.139737 Zr\n0.437181 0.946718 0.639737 Zr\n0.937181 0.553282 0.860263 Zr\n0.437181 0.553282 0.639737 Zr\n0.937181 0.946718 0.860263 Zr\n0.562819 0.053282 0.360263 Zr\n0.062819 0.446718 0.139737 Zr\n0.961019 0.250000 0.453755 Zr\n0.461019 0.250000 0.046245 Zr\n0.038981 0.750000 0.546245 Zr\n0.538981 0.750000 0.953755 Zr\n0.879125 0.576771 0.340044 Cu\n0.379125 0.923229 0.159956 Cu\n0.120875 0.076771 0.659956 Cu\n0.620875 0.423229 0.840044 Cu\n0.120875 0.423229 0.659956 Cu\n0.620875 0.076771 0.840044 Cu\n0.879125 0.923229 0.340044 Cu\n0.379125 0.576771 0.159956 Cu\n0.699010 0.499081 0.093933 Cu\n0.199010 0.000919 0.406067 Cu\n0.300990 0.999081 0.906067 Cu\n0.800990 0.500919 0.593933 Cu\n0.300990 0.500919 0.906067 Cu\n0.800990 0.999081 0.593933 Cu\n0.699010 0.000919 0.093933 Cu\n0.199010 0.499081 0.406067 Cu\n0.784886 0.250000 0.226143 Cu\n0.284886 0.250000 0.273857 Cu\n0.215114 0.750000 0.773857 Cu\n0.715114 0.750000 0.726143 Cu\n0.616642 0.250000 0.597827 Cu\n0.116642 0.250000 0.902173 Cu\n0.383358 0.750000 0.402173 Cu\n0.883358 0.750000 0.097827 Cu\n0.869275 0.250000 0.734930 Cu\n0.369275 0.250000 0.765070 Cu\n0.130725 0.750000 0.265070 Cu\n0.630725 0.750000 0.234930 Cu\n0.822926 0.250000 0.983057 Cu\n0.322926 0.250000 0.516943 Cu\n0.177074 0.750000 0.016943 Cu\n0.677074 0.750000 0.483057 Cu\n",
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{
"id": "mp-1191902",
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"spacegroup": 55
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{
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"created_at": "2022-09-04T14:48:29.814315Z",
"structure_string": "La4 Nb28 O48\n1.0\n9.322032 0.000000 0.000000\n0.000000 10.470121 0.000000\n0.000000 2.709661 10.585197\nLa Nb O\n4 28 48\ndirect\n0.517209 0.951607 0.336886 La\n0.017209 0.548393 0.663114 La\n0.482791 0.048393 0.663114 La\n0.982791 0.451607 0.336886 La\n0.880773 0.815616 0.419399 Nb\n0.380773 0.684384 0.580601 Nb\n0.119227 0.184384 0.580601 Nb\n0.619227 0.315616 0.419399 Nb\n0.883768 0.092413 0.280168 Nb\n0.383768 0.407587 0.719832 Nb\n0.116232 0.907587 0.719832 Nb\n0.616232 0.592413 0.280168 Nb\n0.874251 0.882458 0.155186 Nb\n0.374251 0.617542 0.844814 Nb\n0.125749 0.117542 0.844814 Nb\n0.625749 0.382458 0.155186 Nb\n0.865655 0.031747 0.587850 Nb\n0.365655 0.468253 0.412150 Nb\n0.134345 0.968253 0.412150 Nb\n0.634345 0.531747 0.587850 Nb\n0.127505 0.038725 0.149086 Nb\n0.627505 0.461275 0.850914 Nb\n0.872495 0.961275 0.850914 Nb\n0.372495 0.538725 0.149086 Nb\n0.876313 0.231811 0.717661 Nb\n0.376313 0.268189 0.282339 Nb\n0.123687 0.768189 0.282339 Nb\n0.623687 0.731811 0.717661 Nb\n0.886202 0.660746 0.999816 Nb\n0.386202 0.839254 0.000184 Nb\n0.113798 0.339254 0.000184 Nb\n0.613798 0.160746 0.999816 Nb\n0.771874 0.421280 0.718785 O\n0.271874 0.078720 0.281215 O\n0.228126 0.578720 0.281215 O\n0.728126 0.921280 0.718785 O\n0.735844 0.045871 0.151815 O\n0.235844 0.454129 0.848185 O\n0.264156 0.954129 0.848185 O\n0.764156 0.545871 0.151815 O\n0.729637 0.186657 0.586375 O\n0.229637 0.313343 0.413625 O\n0.270363 0.813343 0.413625 O\n0.770363 0.686657 0.586375 O\n0.768481 0.279425 0.291537 O\n0.268481 0.220575 0.708463 O\n0.231519 0.720575 0.708463 O\n0.731519 0.779425 0.291537 O\n0.747502 0.980840 0.423617 O\n0.247502 0.519160 0.576383 O\n0.252498 0.019160 0.576383 O\n0.752498 0.480840 0.423617 O\n0.258500 0.878412 0.136975 O\n0.758500 0.621588 0.863025 O\n0.741500 0.121588 0.863025 O\n0.241500 0.378412 0.136975 O\n0.766574 0.817327 0.004128 O\n0.266574 0.682673 0.995872 O\n0.233426 0.182673 0.995872 O\n0.733426 0.317327 0.004128 O\n0.000000 0.500000 0.000000 O\n0.500000 0.000000 0.000000 O\n0.999527 0.861636 0.569311 O\n0.499527 0.638364 0.430689 O\n0.000473 0.138364 0.430689 O\n0.500473 0.361636 0.569311 O\n0.000000 0.000000 0.000000 O\n0.500000 0.500000 0.000000 O\n0.991662 0.707032 0.151313 O\n0.491662 0.792968 0.848687 O\n0.008338 0.292968 0.848687 O\n0.508338 0.207032 0.151313 O\n0.995425 0.784933 0.860943 O\n0.495425 0.715067 0.139057 O\n0.004575 0.215067 0.139057 O\n0.504575 0.284933 0.860943 O\n0.001887 0.642990 0.429721 O\n0.501887 0.857010 0.570279 O\n0.998113 0.357010 0.570279 O\n0.498113 0.142990 0.429721 O\n",
"nsites": 80,
"nelements": 3,
"elements": [
"La",
"Nb",
"O"
],
"chemical_system": "La-Nb-O",
"density": 6.308475114859403,
"density_atomic": 0.07743347538976757,
"volume": 1033.1448975693474,
"volume_molar": 7.77717999829799,
"formula_full": "La4 Nb28 O48",
"formula_reduced": "LaNb7O12",
"formula_anonymous": "AB7C12",
"energy": -770.61124038,
"energy_per_atom": -9.63264050475,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -737.63524038,
"band_gap": 0.4162999999999996,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0004452,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:50.803000Z",
"spacegroup": 14
}
]
}