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{
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{
"id": "mp-781673",
"created_at": "2022-09-04T14:40:15.895978Z",
"structure_string": "Li5 Mn10 B10 O30\n1.0\n5.301455 0.000000 0.000000\n2.365041 5.273758 0.000000\n0.276657 0.253557 22.210948\nLi Mn B O\n5 10 10 30\ndirect\n0.028416 0.142864 0.813037 Li\n0.773416 0.256893 0.587257 Li\n0.226681 0.743238 0.413247 Li\n0.979882 0.853908 0.187814 Li\n0.575996 0.655683 0.988415 Li\n0.526169 0.135456 0.879979 Mn\n0.276109 0.265713 0.520545 Mn\n0.869907 0.077554 0.325459 Mn\n0.325396 0.525542 0.277117 Mn\n0.929627 0.322788 0.076488 Mn\n0.076383 0.668148 0.922656 Mn\n0.671763 0.475736 0.724982 Mn\n0.128609 0.924124 0.675216 Mn\n0.723695 0.734389 0.479768 Mn\n0.475555 0.864270 0.122389 Mn\n0.576714 0.002399 0.749545 B\n0.223446 0.397968 0.650617 B\n0.826709 0.197519 0.455809 B\n0.376223 0.401364 0.145581 B\n0.972632 0.204043 0.943928 B\n0.020693 0.801069 0.052591 B\n0.627805 0.598047 0.856350 B\n0.172077 0.803085 0.544281 B\n0.776864 0.602287 0.350046 B\n0.425632 0.994295 0.250813 B\n0.004689 0.115219 0.408075 O\n0.407793 0.068247 0.798553 O\n0.483326 0.135006 0.294761 O\n0.010009 0.314327 0.659041 O\n0.621326 0.113583 0.466439 O\n0.177635 0.290599 0.932332 O\n0.791157 0.085075 0.740686 O\n0.349644 0.226549 0.105414 O\n0.943269 0.046435 0.898335 O\n0.393943 0.332926 0.601584 O\n0.202948 0.488188 0.192923 O\n0.797238 0.286969 0.990811 O\n0.268724 0.546123 0.694707 O\n0.862816 0.349887 0.501295 O\n0.423104 0.512824 0.868290 O\n0.573126 0.497035 0.130472 O\n0.140122 0.647385 0.498693 O\n0.740403 0.447698 0.306037 O\n0.193413 0.744508 0.004097 O\n0.802961 0.513900 0.808796 O\n0.604806 0.666986 0.398242 O\n0.074106 0.923939 0.102213 O\n0.661999 0.754288 0.901443 O\n0.204127 0.924135 0.258995 O\n0.796753 0.733969 0.056702 O\n0.377462 0.888758 0.533043 O\n0.987857 0.691744 0.341741 O\n0.530498 0.854353 0.705391 O\n0.599404 0.919880 0.201876 O\n0.995458 0.885851 0.591332 O\n",
"nsites": 55,
"nelements": 4,
"elements": [
"Li",
"Mn",
"B",
"O"
],
"chemical_system": "B-Li-Mn-O",
"density": 3.1344409161848463,
"density_atomic": 0.08856870966277686,
"volume": 620.9868045883373,
"volume_molar": 6.7993999042428745,
"formula_full": "Li5 Mn10 B10 O30",
"formula_reduced": "LiMn2(BO3)2",
"formula_anonymous": "AB2C2D6",
"energy": -449.56917338,
"energy_per_atom": -8.173984970545455,
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"updated_at": "2021-11-28T01:34:58.303000Z",
"spacegroup": 1
},
{
"id": "mp-777836",
"created_at": "2022-09-04T14:43:58.595044Z",
"structure_string": "Li14 Co13 O28\n1.0\n7.499182 0.000000 0.000000\n-2.145217 7.768605 0.000000\n-2.145559 -2.555188 7.875040\nLi Co O\n14 13 28\ndirect\n0.932656 0.276513 0.208214 Li\n0.857318 0.070901 0.431767 Li\n0.644887 0.429437 0.072596 Li\n0.577742 0.216799 0.288832 Li\n0.793039 0.860525 0.654104 Li\n0.500000 0.000000 0.500000 Li\n0.723945 0.654576 0.860876 Li\n0.276055 0.345424 0.139124 Li\n0.206961 0.139475 0.345896 Li\n0.422258 0.783201 0.711168 Li\n0.000000 0.500000 0.000000 Li\n0.355113 0.570563 0.927404 Li\n0.142682 0.929099 0.568233 Li\n0.067344 0.723487 0.791786 Li\n0.929146 0.789421 0.211573 Co\n0.857618 0.572031 0.428848 Co\n0.646157 0.929131 0.070455 Co\n0.786008 0.356468 0.643768 Co\n0.571651 0.713815 0.284604 Co\n0.719993 0.139246 0.860337 Co\n0.500000 0.500000 0.500000 Co\n0.280007 0.860754 0.139663 Co\n0.428349 0.286185 0.715396 Co\n0.213992 0.643532 0.356232 Co\n0.353843 0.070869 0.929545 Co\n0.142382 0.427969 0.571152 Co\n0.070854 0.210579 0.788427 Co\n0.907767 0.015138 0.211711 O\n0.937306 0.553370 0.230101 O\n0.865417 0.337464 0.444103 O\n0.637597 0.162929 0.057031 O\n0.847812 0.804195 0.412059 O\n0.652322 0.694325 0.083426 O\n0.982868 0.246880 0.976768 O\n0.794287 0.120027 0.658014 O\n0.777300 0.591341 0.629993 O\n0.580512 0.480577 0.300431 O\n0.558778 0.945201 0.268107 O\n0.704352 0.373412 0.842420 O\n0.508840 0.266101 0.516162 O\n0.300504 0.090702 0.135268 O\n0.699496 0.909298 0.864732 O\n0.491160 0.733899 0.483838 O\n0.295648 0.626588 0.157580 O\n0.441222 0.054799 0.731893 O\n0.419488 0.519423 0.699569 O\n0.222700 0.408659 0.370007 O\n0.205713 0.879973 0.341986 O\n0.017132 0.753120 0.023232 O\n0.347678 0.305675 0.916574 O\n0.152188 0.195805 0.587941 O\n0.362403 0.837071 0.942969 O\n0.134583 0.662536 0.555897 O\n0.062694 0.446630 0.769899 O\n0.092233 0.984862 0.788289 O\n",
"nsites": 55,
"nelements": 3,
"elements": [
"Li",
"Co",
"O"
],
"chemical_system": "Co-Li-O",
"density": 4.746109191389288,
"density_atomic": 0.11988172606786193,
"volume": 458.7855197285525,
"volume_molar": 5.023401779009274,
"formula_full": "Li14 Co13 O28",
"formula_reduced": "Li14Co13O28",
"formula_anonymous": "A13B14C28",
"energy": -351.81534356,
"energy_per_atom": -6.396642610181818,
"energy_above_hull": null,
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"energy_uncorrected": -311.28534356,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:36:24.927000Z",
"spacegroup": 2
},
{
"id": "mp-1350717",
"created_at": "2022-09-04T14:42:23.166355Z",
"structure_string": "Zn3 Cu10 Te6 O36\n1.0\n8.475694 -0.009217 0.684799\n4.038199 7.398168 0.765660\n0.304583 0.292503 10.464867\nZn Cu Te O\n3 10 6 36\ndirect\n0.854375 0.556894 0.315580 Zn\n0.433434 0.526103 0.778767 Zn\n0.141288 0.818972 0.279175 Zn\n0.793404 0.526979 0.985699 Cu\n0.132952 0.188106 0.495436 Cu\n0.336052 0.355227 0.292494 Cu\n0.968451 0.724110 0.795783 Cu\n0.649333 0.676484 0.704482 Cu\n0.967986 0.035716 0.000211 Cu\n0.641032 0.357381 0.500983 Cu\n0.282458 0.042878 0.203795 Cu\n0.807961 0.872823 0.515267 Cu\n0.478898 0.191562 0.009325 Cu\n0.448791 0.867334 0.951288 Te\n0.799440 0.197231 0.247970 Te\n0.812256 0.187842 0.749731 Te\n0.469925 0.848760 0.455896 Te\n0.159112 0.517346 0.550665 Te\n0.131953 0.545357 0.046708 Te\n0.412571 0.098223 0.870685 O\n0.705846 0.442199 0.804324 O\n0.568144 0.611864 0.558295 O\n0.733944 0.114178 0.423488 O\n0.564955 0.266408 0.191741 O\n0.889153 0.261078 0.576151 O\n0.387193 0.791377 0.311583 O\n0.028207 0.110652 0.836547 O\n0.578878 0.290219 0.671118 O\n0.081690 0.425325 0.407681 O\n0.556647 0.635627 0.053969 O\n0.516569 0.967048 0.093174 O\n0.877328 0.951618 0.695053 O\n0.706071 0.740104 0.867492 O\n0.365598 0.440880 0.948549 O\n0.219111 0.600804 0.187245 O\n0.049007 0.753659 0.447351 O\n0.259204 0.292512 0.136495 O\n0.382192 0.439872 0.442454 O\n0.245636 0.945017 0.558245 O\n0.698283 0.798653 0.368008 O\n0.903681 0.653717 0.636126 O\n0.906166 0.965328 0.171393 O\n0.394052 0.783761 0.807572 O\n0.046633 0.777355 0.942888 O\n0.729206 0.124796 0.926521 O\n0.027152 0.491477 0.905345 O\n0.217773 0.607449 0.684403 O\n0.049644 0.102336 0.306627 O\n0.348179 0.104986 0.369959 O\n0.197963 0.290090 0.633571 O\n0.870886 0.285715 0.078673 O\n0.720032 0.419052 0.332638 O\n0.578980 0.909879 0.592827 O\n0.220510 0.952385 0.057799 O\n0.907398 0.589891 0.133529 O\n",
"nsites": 55,
"nelements": 4,
"elements": [
"Zn",
"Cu",
"Te",
"O"
],
"chemical_system": "Cu-O-Te-Zn",
"density": 5.518449945744107,
"density_atomic": 0.08410424837653731,
"volume": 653.9503183449581,
"volume_molar": 7.1603288493093595,
"formula_full": "Zn3 Cu10 Te6 O36",
"formula_reduced": "Zn3Cu10(TeO6)6",
"formula_anonymous": "A3B6C10D36",
"energy": -303.18534565000004,
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"updated_at": "2021-11-28T01:35:45.335000Z",
"spacegroup": 1
},
{
"id": "mp-1221745",
"created_at": "2022-09-04T14:42:24.439567Z",
"structure_string": "Pr2 Te1 Mo6 O46\n1.0\n8.936407 0.000000 0.000000\n3.233822 9.294278 0.000000\n1.235124 2.513817 11.666404\nPr Te Mo O\n2 1 6 46\ndirect\n0.752567 0.247530 0.666585 Pr\n0.247433 0.752470 0.333415 Pr\n0.500000 0.000000 0.500000 Te\n0.594563 0.092083 0.208863 Mo\n0.405437 0.907917 0.791137 Mo\n0.742614 0.669511 0.672635 Mo\n0.257386 0.330489 0.327365 Mo\n0.798015 0.773604 0.383195 Mo\n0.201985 0.226396 0.616805 Mo\n0.875669 0.199455 0.372883 O\n0.124331 0.800545 0.627117 O\n0.481415 0.105987 0.096476 O\n0.518585 0.894013 0.903524 O\n0.325649 0.977590 0.600721 O\n0.674351 0.022410 0.399279 O\n0.751159 0.486197 0.664580 O\n0.248841 0.513803 0.335420 O\n0.719341 0.040057 0.651767 O\n0.280659 0.959943 0.348233 O\n0.824737 0.207228 0.924908 O\n0.175263 0.792772 0.075092 O\n0.867946 0.727506 0.545031 O\n0.132054 0.272494 0.454969 O\n0.981913 0.812572 0.331263 O\n0.018087 0.187428 0.668737 O\n0.420194 0.441771 0.816945 O\n0.579806 0.558229 0.183055 O\n0.859641 0.649212 0.783662 O\n0.140359 0.350788 0.216338 O\n0.498466 0.447420 0.539617 O\n0.501534 0.552580 0.460383 O\n0.797128 0.282019 0.435252 O\n0.202872 0.717981 0.564748 O\n0.525718 0.307680 0.814809 O\n0.474282 0.692320 0.185191 O\n0.760417 0.137710 0.149137 O\n0.239583 0.862290 0.850863 O\n0.634996 0.943124 0.648616 O\n0.365004 0.056876 0.351384 O\n0.672163 0.873802 0.252206 O\n0.327837 0.126198 0.747794 O\n0.418739 0.206938 0.507403 O\n0.581261 0.793062 0.492597 O\n0.824269 0.596479 0.370715 O\n0.175731 0.403521 0.629285 O\n0.831577 0.095490 0.890948 O\n0.168423 0.904510 0.109052 O\n0.467055 0.269434 0.263568 O\n0.532945 0.730566 0.736432 O\n0.652330 0.544000 0.088275 O\n0.347670 0.456000 0.911725 O\n0.848125 0.772352 0.012637 O\n0.151875 0.227648 0.987363 O\n0.877065 0.645105 0.064962 O\n0.122935 0.354895 0.935038 O\n",
"nsites": 55,
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"elements": [
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"Te",
"Mo",
"O"
],
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"density": 2.9493162765841805,
"density_atomic": 0.05676061328482862,
"volume": 968.981778332913,
"volume_molar": 10.60971756908349,
"formula_full": "Pr2 Te1 Mo6 O46",
"formula_reduced": "Pr2Te(Mo3O23)2",
"formula_anonymous": "AB2C6D46",
"energy": -351.6879662,
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"spacegroup": 2
},
{
"id": "mp-1238553",
"created_at": "2022-09-04T14:42:46.263843Z",
"structure_string": "Cs2 Zn5 P6 H14 O28\n1.0\n8.209430 0.221863 -3.289998\n-2.747102 8.914562 -3.863748\n-0.162842 -0.336460 10.043926\nCs Zn P H O\n2 5 6 14 28\ndirect\n0.003207 0.461885 0.727575 Cs\n0.996793 0.538115 0.272425 Cs\n0.559885 0.172071 0.711688 Zn\n0.440115 0.827929 0.288312 Zn\n0.097068 0.159250 0.938338 Zn\n0.902932 0.840750 0.061662 Zn\n0.500000 0.500000 0.500000 Zn\n0.667975 0.071170 0.991052 P\n0.332025 0.928830 0.008948 P\n0.621865 0.520134 0.867293 P\n0.378135 0.479866 0.132707 P\n0.806144 0.053284 0.562126 P\n0.193856 0.946716 0.437874 P\n0.709161 0.767974 0.548792 H\n0.290839 0.232026 0.451208 H\n0.817621 0.743314 0.705220 H\n0.182379 0.256686 0.294780 H\n0.384908 0.644505 0.714175 H\n0.615092 0.355495 0.285825 H\n0.367727 0.743024 0.624583 H\n0.632273 0.256976 0.375417 H\n0.376537 0.080035 0.279708 H\n0.623463 0.919965 0.720292 H\n0.445117 0.610718 0.966217 H\n0.554883 0.389282 0.033783 H\n0.913348 0.032746 0.386390 H\n0.086652 0.967254 0.613610 H\n0.724216 0.937577 0.007965 O\n0.275784 0.062423 0.992035 O\n0.838388 0.210849 0.060488 O\n0.161612 0.789151 0.939512 O\n0.579991 0.001509 0.774721 O\n0.420009 0.998491 0.225279 O\n0.015642 0.188906 0.098730 O\n0.984358 0.811094 0.901270 O\n0.591352 0.372988 0.883057 O\n0.408648 0.627012 0.116943 O\n0.621024 0.484235 0.704682 O\n0.378976 0.515765 0.295318 O\n0.786086 0.636562 0.020144 O\n0.213914 0.363438 0.979856 O\n0.459472 0.582879 0.863348 O\n0.540528 0.417121 0.136652 O\n0.676589 0.893384 0.465139 O\n0.323411 0.106616 0.534861 O\n0.972657 0.053376 0.692771 O\n0.027343 0.946624 0.307229 O\n0.732438 0.179711 0.636659 O\n0.267562 0.820289 0.363341 O\n0.851987 0.095913 0.443728 O\n0.148013 0.904087 0.556272 O\n0.702653 0.711244 0.608007 O\n0.297347 0.288756 0.391993 O\n0.345570 0.638565 0.604269 O\n0.654430 0.361435 0.395731 O\n",
"nsites": 55,
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"elements": [
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"Zn",
"P",
"H",
"O"
],
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"density": 2.850475767801923,
"density_atomic": 0.07609071554515535,
"volume": 722.8214323646456,
"volume_molar": 7.9144225637176655,
"formula_full": "Cs2 Zn5 P6 H14 O28",
"formula_reduced": "Cs2Zn5P6(HO2)14",
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"energy": -327.42304912,
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"spacegroup": 2
},
{
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"formula_full": "Mg20 Zn35",
"formula_reduced": "Mg4Zn7",
"formula_anonymous": "A4B7",
"energy": -83.24908324,
"energy_per_atom": -1.5136196952727274,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -83.24908324,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0143351,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:51.062000Z",
"spacegroup": 5
},
{
"id": "mp-1212500",
"created_at": "2022-09-04T14:45:10.183175Z",
"structure_string": "K2 Na1 Ti2 Fe7 Si8 H4 O31\n1.0\n5.309416 -0.016677 1.231050\n-0.249168 10.543245 5.117648\n0.007115 0.038363 12.078434\nK Na Ti Fe Si H O\n2 1 2 7 8 4 31\ndirect\n0.373490 0.003254 0.255522 K\n0.626510 0.996746 0.744478 K\n0.000000 0.000000 0.000000 Na\n0.493748 0.821423 0.075993 Ti\n0.506252 0.178577 0.924007 Ti\n0.566672 0.521549 0.340503 Fe\n0.433328 0.478451 0.659497 Fe\n0.154070 0.523980 0.201465 Fe\n0.845930 0.476020 0.798535 Fe\n0.707744 0.516297 0.067527 Fe\n0.292256 0.483703 0.932473 Fe\n0.000000 0.500000 0.500000 Fe\n0.798374 0.258026 0.324055 Si\n0.201626 0.741974 0.675945 Si\n0.094452 0.230882 0.726030 Si\n0.905548 0.769118 0.273970 Si\n0.925231 0.237351 0.068188 Si\n0.074769 0.762649 0.931812 Si\n0.229215 0.251935 0.454950 Si\n0.770785 0.748065 0.545050 Si\n0.327704 0.688317 0.404941 H\n0.672296 0.311683 0.595059 H\n0.386196 0.317236 0.154682 H\n0.613804 0.682764 0.845318 H\n0.850791 0.198079 0.222777 O\n0.149209 0.801921 0.777223 O\n0.222192 0.406526 0.400316 O\n0.777808 0.593474 0.599684 O\n0.477349 0.623359 0.165343 O\n0.522651 0.376641 0.834657 O\n0.095430 0.388386 0.666770 O\n0.904570 0.611614 0.333230 O\n0.013554 0.198719 0.411109 O\n0.986446 0.801281 0.588891 O\n0.323269 0.598074 0.461581 O\n0.676731 0.401926 0.538419 O\n0.702111 0.174454 0.042805 O\n0.297889 0.825546 0.957195 O\n0.192466 0.172279 0.044737 O\n0.807534 0.827721 0.955263 O\n0.057528 0.607946 0.014897 O\n0.942472 0.392054 0.985103 O\n0.183547 0.827183 0.197000 O\n0.816453 0.172817 0.803000 O\n0.373873 0.408721 0.116930 O\n0.626127 0.591279 0.883070 O\n0.310549 0.173684 0.805354 O\n0.689451 0.826316 0.194646 O\n0.815499 0.412394 0.258563 O\n0.184501 0.587606 0.741437 O\n0.161618 0.187398 0.608223 O\n0.838382 0.812602 0.391777 O\n0.500000 0.000000 0.000000 O\n0.511700 0.204514 0.410793 O\n0.488300 0.795486 0.589207 O\n",
"nsites": 55,
"nelements": 7,
"elements": [
"K",
"Na",
"Ti",
"Fe",
"Si",
"H",
"O"
],
"chemical_system": "Fe-H-K-Na-O-Si-Ti",
"density": 3.229216954806962,
"density_atomic": 0.08148932876427678,
"volume": 674.9349986560553,
"volume_molar": 7.3900973922857744,
"formula_full": "K2 Na1 Ti2 Fe7 Si8 H4 O31",
"formula_reduced": "K2NaTi2Fe7Si8H4O31",
"formula_anonymous": "AB2C2D4E7F8G31",
"energy": -429.74940529,
"energy_per_atom": -7.813625550727274,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -392.66040529,
"band_gap": 1.4669999999999996,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 28.9999977,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:00.722000Z",
"spacegroup": 2
}
]
}