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"results": [
{
"id": "mp-759628",
"created_at": "2022-09-04T14:40:28.637858Z",
"structure_string": "Co6 O4 F8\n1.0\n-0.000032 4.635955 -0.000009\n-0.032490 -0.000102 9.342174\n4.624877 -0.000045 -0.012097\nCo O F\n6 4 8\ndirect\n0.499995 0.833343 0.499998 Co\n0.463482 0.159402 0.540830 Co\n0.536553 0.507256 0.459155 Co\n0.000007 0.333342 0.999997 Co\n0.963463 0.007270 0.959092 Co\n0.036502 0.659391 0.040898 Co\n0.813619 0.500430 0.198624 O\n0.313692 0.666225 0.301412 O\n0.686298 0.000440 0.698595 O\n0.186386 0.166237 0.801387 O\n0.776648 0.164728 0.211182 F\n0.276628 0.001972 0.288629 F\n0.723359 0.664696 0.711363 F\n0.223359 0.501947 0.788793 F\n0.808945 0.833512 0.193411 F\n0.309014 0.333156 0.306565 F\n0.691001 0.333508 0.693448 F\n0.191049 0.833142 0.806621 F\n",
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"elements": [
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{
"id": "mp-778585",
"created_at": "2022-09-04T14:46:36.733653Z",
"structure_string": "Li5 Mn8 B8 O24\n1.0\n5.325073 0.000000 0.000000\n-0.004039 9.106699 0.000000\n-0.189979 -0.061574 10.326239\nLi Mn B O\n5 8 8 24\ndirect\n0.867124 0.985180 0.330341 Li\n0.839277 0.008296 0.825749 Li\n0.369982 0.518179 0.843951 Li\n0.339537 0.484657 0.314505 Li\n0.155724 0.012572 0.592284 Li\n0.856306 0.321288 0.867438 Mn\n0.835001 0.638056 0.375410 Mn\n0.661705 0.155893 0.118104 Mn\n0.644729 0.812052 0.621977 Mn\n0.349806 0.171332 0.368208 Mn\n0.340671 0.858786 0.881481 Mn\n0.172977 0.356779 0.614219 Mn\n0.137010 0.685107 0.122015 Mn\n0.831561 0.323136 0.373550 B\n0.835381 0.667850 0.870438 B\n0.666299 0.811091 0.132557 B\n0.667169 0.163957 0.630540 B\n0.324304 0.826573 0.379337 B\n0.331445 0.180540 0.865357 B\n0.162666 0.330427 0.115463 B\n0.170020 0.692880 0.633578 B\n0.932116 0.297960 0.049991 O\n0.937595 0.698510 0.570878 O\n0.783461 0.680099 0.170516 O\n0.780493 0.942409 0.150667 O\n0.803279 0.287794 0.678198 O\n0.786806 0.029185 0.633214 O\n0.748469 0.184352 0.333041 O\n0.726785 0.535218 0.864315 O\n0.718803 0.795583 0.814719 O\n0.666891 0.437758 0.377743 O\n0.588274 0.163793 0.898427 O\n0.567763 0.805741 0.431650 O\n0.430367 0.801042 0.073475 O\n0.421796 0.178202 0.584286 O\n0.296736 0.211964 0.165000 O\n0.288831 0.566537 0.661080 O\n0.285365 0.828931 0.667083 O\n0.239952 0.470464 0.134113 O\n0.217056 0.703838 0.314792 O\n0.235639 0.319840 0.836671 O\n0.201062 0.956076 0.394516 O\n0.179068 0.060537 0.861755 O\n0.085706 0.344251 0.410381 O\n0.071486 0.693360 0.929703 O\n",
"nsites": 45,
"nelements": 4,
"elements": [
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"B",
"O"
],
"chemical_system": "B-Li-Mn-O",
"density": 3.1326109278924656,
"density_atomic": 0.0898635959546777,
"volume": 500.7589505175772,
"volume_molar": 6.701424192992722,
"formula_full": "Li5 Mn8 B8 O24",
"formula_reduced": "Li5Mn8(BO3)8",
"formula_anonymous": "A5B8C8D24",
"energy": -365.18474948,
"energy_per_atom": -8.11521665511111,
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"updated_at": "2021-11-28T01:37:47.788000Z",
"spacegroup": 1
},
{
"id": "mp-23904",
"created_at": "2022-09-04T14:44:42.243872Z",
"structure_string": "Ba2 H8 O6\n1.0\n3.938375 0.000000 0.000000\n0.000000 6.418679 0.000000\n0.000000 0.000000 7.043318\nBa H O\n2 8 6\ndirect\n0.000000 0.642749 0.747450 Ba\n0.000000 0.357251 0.247450 Ba\n0.500000 0.305177 0.601990 H\n0.500000 0.694823 0.101990 H\n0.500000 0.983800 0.592562 H\n0.500000 0.016200 0.092562 H\n0.201071 0.123644 0.812549 H\n0.798929 0.876356 0.312549 H\n0.201071 0.876356 0.312549 H\n0.798929 0.123644 0.812549 H\n0.000000 0.205970 0.863041 O\n0.500000 0.563875 0.031316 O\n0.500000 0.967028 0.730443 O\n0.500000 0.032972 0.230443 O\n0.000000 0.794030 0.363041 O\n0.500000 0.436125 0.531316 O\n",
"nsites": 16,
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"elements": [
"Ba",
"H",
"O"
],
"chemical_system": "Ba-H-O",
"density": 3.5319971618695325,
"density_atomic": 0.08986280337432266,
"volume": 178.0491972118002,
"volume_molar": 6.701483298840377,
"formula_full": "Ba2 H8 O6",
"formula_reduced": "BaH4O3",
"formula_anonymous": "AB3C4",
"energy": -89.10721499,
"energy_per_atom": -5.569200936875,
"energy_above_hull": null,
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"band_gap": 4.2591,
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"updated_at": "2021-11-28T01:36:39.687000Z",
"spacegroup": 26
},
{
"id": "mp-1217129",
"created_at": "2022-09-04T14:45:23.501889Z",
"structure_string": "Ti3 Nb1 O8\n1.0\n2.986066 0.000000 0.000000\n0.000000 4.728123 0.000000\n0.000000 0.099377 9.458340\nTi Nb O\n3 1 8\ndirect\n0.500000 0.496888 0.240600 Ti\n0.500000 0.503112 0.759400 Ti\n0.000000 0.000000 0.000000 Ti\n0.000000 0.000000 0.500000 Nb\n0.500000 0.788339 0.394067 O\n0.500000 0.807533 0.904103 O\n0.500000 0.192467 0.095897 O\n0.500000 0.211661 0.605933 O\n0.000000 0.691116 0.149508 O\n0.000000 0.698768 0.655558 O\n0.000000 0.301232 0.344442 O\n0.000000 0.308884 0.850492 O\n",
"nsites": 12,
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"elements": [
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"Nb",
"O"
],
"chemical_system": "Nb-O-Ti",
"density": 4.532591854492285,
"density_atomic": 0.08986242949988948,
"volume": 133.53745349178166,
"volume_molar": 6.701511180495522,
"formula_full": "Ti3 Nb1 O8",
"formula_reduced": "Ti3NbO8",
"formula_anonymous": "AB3C8",
"energy": -113.25358334,
"energy_per_atom": -9.437798611666667,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:37:06.171000Z",
"spacegroup": 10
},
{
"id": "mp-1228967",
"created_at": "2022-09-04T14:44:25.610719Z",
"structure_string": "Al1 Cr4 Ga1 C2\n1.0\n1.427373 -2.472282 0.000000\n1.427373 2.472282 0.000000\n0.000000 0.000000 12.614087\nAl Cr Ga C\n1 4 1 2\ndirect\n0.666667 0.333333 0.000000 Al\n0.666667 0.333333 0.664682 Cr\n0.333333 0.666667 0.834166 Cr\n0.333333 0.666667 0.165834 Cr\n0.666667 0.333333 0.335318 Cr\n0.333333 0.666667 0.500000 Ga\n0.000000 0.000000 0.749582 C\n0.000000 0.000000 0.250418 C\n",
"nsites": 8,
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"elements": [
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"Cr",
"Ga",
"C"
],
"chemical_system": "Al-C-Cr-Ga",
"density": 6.131138957374102,
"density_atomic": 0.08986046983600689,
"volume": 89.02691043792449,
"volume_molar": 6.701657326063682,
"formula_full": "Al1 Cr4 Ga1 C2",
"formula_reduced": "AlCr4GaC2",
"formula_anonymous": "ABC2D4",
"energy": -65.05104968,
"energy_per_atom": -8.13138121,
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"updated_at": "2021-11-28T01:36:19.768000Z",
"spacegroup": 187
},
{
"id": "mp-753461",
"created_at": "2022-09-04T14:46:09.401126Z",
"structure_string": "Li4 Mn3 O1 F11\n1.0\n5.770844 0.000000 0.000000\n-1.052412 5.960238 0.000000\n-1.001741 -1.665803 6.147285\nLi Mn O F\n4 3 1 11\ndirect\n0.151969 0.589531 0.330502 Li\n0.383205 0.663431 0.857871 Li\n0.609342 0.331066 0.137173 Li\n0.858651 0.406530 0.679147 Li\n0.724372 0.862288 0.376531 Mn\n0.001956 0.001607 0.011115 Mn\n0.293752 0.135198 0.582460 Mn\n0.051004 0.969614 0.333495 O\n0.046485 0.695700 0.903610 F\n0.404393 0.853321 0.591190 F\n0.681216 0.878994 0.010861 F\n0.181045 0.415115 0.580936 F\n0.434226 0.618503 0.197524 F\n0.562021 0.360311 0.793124 F\n0.825687 0.594625 0.426231 F\n0.314907 0.110866 0.990839 F\n0.602066 0.145750 0.385903 F\n0.952363 0.307472 0.110488 F\n0.921338 0.060077 0.700996 F\n",
"nsites": 19,
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"elements": [
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"Mn",
"O",
"F"
],
"chemical_system": "F-Li-Mn-O",
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"density_atomic": 0.08986018661761143,
"volume": 211.43957869631495,
"volume_molar": 6.701678448127926,
"formula_full": "Li4 Mn3 O1 F11",
"formula_reduced": "Li4Mn3OF11",
"formula_anonymous": "AB3C4D11",
"energy": -115.13682413,
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"updated_at": "2021-11-28T01:37:20.183000Z",
"spacegroup": 1
},
{
"id": "mp-1228914",
"created_at": "2022-09-04T14:42:47.186304Z",
"structure_string": "Al4 Cr1 Ni15\n1.0\n3.533392 0.000000 0.000000\n0.000000 3.533392 0.000000\n0.000000 0.000000 17.827094\nAl Cr Ni\n4 1 15\ndirect\n0.000000 0.000000 0.200255 Al\n0.000000 0.000000 0.400074 Al\n0.000000 0.000000 0.599926 Al\n0.000000 0.000000 0.799745 Al\n0.000000 0.000000 0.000000 Cr\n0.500000 0.500000 0.000000 Ni\n0.500000 0.500000 0.197875 Ni\n0.500000 0.500000 0.399624 Ni\n0.500000 0.500000 0.600376 Ni\n0.500000 0.500000 0.802125 Ni\n0.500000 0.000000 0.097478 Ni\n0.500000 0.000000 0.299508 Ni\n0.500000 0.000000 0.500000 Ni\n0.500000 0.000000 0.700492 Ni\n0.500000 0.000000 0.902522 Ni\n0.000000 0.500000 0.097478 Ni\n0.000000 0.500000 0.299508 Ni\n0.000000 0.500000 0.500000 Ni\n0.000000 0.500000 0.700492 Ni\n0.000000 0.500000 0.902522 Ni\n",
"nsites": 20,
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"elements": [
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"Cr",
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],
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"density": 7.76163483732211,
"density_atomic": 0.08985987256659822,
"volume": 222.56875542726056,
"volume_molar": 6.701701869804885,
"formula_full": "Al4 Cr1 Ni15",
"formula_reduced": "Al4CrNi15",
"formula_anonymous": "AB4C15",
"energy": -118.44091475,
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"updated_at": "2021-11-28T01:36:10.215000Z",
"spacegroup": 123
},
{
"id": "mp-769300",
"created_at": "2022-09-04T14:39:32.380274Z",
"structure_string": "Li10 Mn4 P4 C4 O28\n1.0\n8.180055 0.000000 0.000000\n-1.913029 7.990032 0.000000\n-0.403010 -0.433333 8.513384\nLi Mn P C O\n10 4 4 4 28\ndirect\n0.011059 0.756303 0.902002 Li\n0.152765 0.138523 0.750240 Li\n0.623309 0.610173 0.755813 Li\n0.861390 0.382806 0.750737 Li\n0.383228 0.893134 0.752089 Li\n0.138610 0.617194 0.249263 Li\n0.616772 0.106866 0.247911 Li\n0.376691 0.389827 0.244187 Li\n0.847235 0.861477 0.249760 Li\n0.988941 0.243697 0.097998 Li\n0.770739 0.021274 0.654476 Mn\n0.271449 0.522605 0.656130 Mn\n0.728551 0.477395 0.343870 Mn\n0.229261 0.978726 0.345524 Mn\n0.489499 0.236672 0.579189 P\n0.985489 0.739682 0.587789 P\n0.014511 0.260318 0.412211 P\n0.510501 0.763328 0.420811 P\n0.225580 0.470890 0.952632 C\n0.738741 0.995550 0.956256 C\n0.261259 0.004450 0.043744 C\n0.774420 0.529110 0.047368 C\n0.342833 0.592460 0.915669 O\n0.863049 0.114003 0.918666 O\n0.292392 0.039204 0.902673 O\n0.131859 0.373361 0.838928 O\n0.809765 0.561213 0.901979 O\n0.644347 0.906859 0.836883 O\n0.460283 0.392435 0.668549 O\n0.133154 0.705712 0.691271 O\n0.645148 0.196589 0.669702 O\n0.935245 0.881967 0.688723 O\n0.332305 0.085603 0.578230 O\n0.470994 0.729853 0.594663 O\n0.964130 0.202097 0.577973 O\n0.838130 0.581542 0.569124 O\n0.161870 0.418458 0.430876 O\n0.529006 0.270147 0.405337 O\n0.035870 0.797903 0.422027 O\n0.667695 0.914397 0.421770 O\n0.064755 0.118033 0.311277 O\n0.354852 0.803411 0.330298 O\n0.539717 0.607565 0.331451 O\n0.866846 0.294288 0.308729 O\n0.355653 0.093141 0.163117 O\n0.190235 0.438787 0.098021 O\n0.868141 0.626639 0.161072 O\n0.707608 0.960796 0.097327 O\n0.657167 0.407540 0.084331 O\n0.136951 0.885997 0.081334 O\n",
"nsites": 50,
"nelements": 5,
"elements": [
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"P",
"C",
"O"
],
"chemical_system": "C-Li-Mn-O-P",
"density": 2.7129749113257455,
"density_atomic": 0.08985930163920149,
"volume": 556.4254238337782,
"volume_molar": 6.7017444495393415,
"formula_full": "Li10 Mn4 P4 C4 O28",
"formula_reduced": "Li5Mn2P2(CO7)2",
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"energy": -371.42142052,
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"updated_at": "2021-11-28T01:34:36.639000Z",
"spacegroup": 2
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{
"id": "mp-775304",
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{
"id": "mp-764552",
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"structure_string": "Li4 Fe8 B8 O24\n1.0\n5.271317 0.000000 0.000000\n0.043552 9.125378 0.000000\n0.138538 0.076231 10.179411\nLi Fe B O\n4 8 8 24\ndirect\n0.659253 0.988979 0.844348 Li\n0.342625 0.006101 0.127791 Li\n0.148224 0.513435 0.334349 Li\n0.154697 0.489599 0.832096 Li\n0.838611 0.827025 0.122837 Fe\n0.159355 0.847970 0.373172 Fe\n0.663508 0.654583 0.870523 Fe\n0.350220 0.672028 0.617940 Fe\n0.658879 0.324553 0.367150 Fe\n0.845004 0.170928 0.623745 Fe\n0.344933 0.342822 0.116291 Fe\n0.160029 0.157599 0.872669 Fe\n0.846542 0.834525 0.626257 B\n0.661712 0.655622 0.367498 B\n0.167441 0.829738 0.873797 B\n0.337512 0.677160 0.124773 B\n0.659186 0.332048 0.867352 B\n0.339174 0.332608 0.623289 B\n0.843869 0.156166 0.124902 B\n0.168033 0.177584 0.367134 B\n0.755667 0.971830 0.650470 O\n0.913208 0.826943 0.915726 O\n0.307062 0.955404 0.884531 O\n0.790899 0.777808 0.318663 O\n0.697627 0.713921 0.659128 O\n0.204544 0.807552 0.154428 O\n0.088172 0.813299 0.574667 O\n0.580417 0.691206 0.072715 O\n0.781261 0.521533 0.367482 O\n0.410866 0.668557 0.415777 O\n0.275047 0.700049 0.822935 O\n0.805057 0.454422 0.868272 O\n0.230077 0.545360 0.148064 O\n0.710042 0.275423 0.175996 O\n0.575950 0.304593 0.566624 O\n0.255038 0.472530 0.641963 O\n0.403986 0.335400 0.906588 O\n0.926262 0.188664 0.426493 O\n0.766185 0.197494 0.825251 O\n0.290062 0.311491 0.337894 O\n0.191585 0.215704 0.666246 O\n0.715131 0.024746 0.113071 O\n0.094246 0.168349 0.083429 O\n0.273496 0.047865 0.336804 O\n",
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{
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"structure_string": "Mn4 Si4 N8\n1.0\n5.122700 0.000000 0.000000\n0.000000 5.321698 0.000000\n0.000000 0.000000 6.531479\nMn Si N\n4 4 8\ndirect\n0.001521 0.580350 0.876102 Mn\n0.501521 0.419650 0.123898 Mn\n0.501521 0.919650 0.376102 Mn\n0.001521 0.080350 0.623898 Mn\n0.006605 0.068114 0.125263 Si\n0.506605 0.431886 0.625263 Si\n0.506605 0.931886 0.874737 Si\n0.006605 0.568114 0.374737 Si\n0.347329 0.548092 0.407602 N\n0.847329 0.451908 0.592398 N\n0.847329 0.951908 0.907602 N\n0.347329 0.048092 0.092398 N\n0.418545 0.613552 0.841123 N\n0.418545 0.113552 0.658877 N\n0.918545 0.886448 0.341123 N\n0.918545 0.386448 0.158877 N\n",
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{
"id": "mp-863011",
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"structure_string": "Na12 H28 Os4\n1.0\n9.598476 0.000000 0.000000\n0.000000 9.598476 0.000000\n0.000000 0.000000 5.314971\nNa H Os\n12 28 4\ndirect\n0.701409 0.966665 0.500000 Na\n0.298591 0.033335 0.500000 Na\n0.201409 0.533335 0.000000 Na\n0.798591 0.466665 0.000000 Na\n0.966665 0.701409 0.500000 Na\n0.033335 0.298591 0.500000 Na\n0.533335 0.201409 0.000000 Na\n0.466665 0.798591 0.000000 Na\n0.384603 0.384603 0.500000 Na\n0.615397 0.615397 0.500000 Na\n0.884603 0.115397 0.000000 Na\n0.115397 0.884603 0.000000 Na\n0.604161 0.395839 0.697391 H\n0.395839 0.604161 0.697391 H\n0.104161 0.104161 0.197391 H\n0.895839 0.895839 0.197391 H\n0.395839 0.604161 0.302609 H\n0.604161 0.395839 0.302609 H\n0.895839 0.895839 0.802609 H\n0.104161 0.104161 0.802609 H\n0.744076 0.255924 0.205059 H\n0.255924 0.744076 0.205059 H\n0.244076 0.244076 0.705059 H\n0.755924 0.755924 0.705059 H\n0.255924 0.744076 0.794941 H\n0.744076 0.255924 0.794941 H\n0.755924 0.755924 0.294941 H\n0.244076 0.244076 0.294941 H\n0.569080 0.175427 0.500000 H\n0.430920 0.824573 0.500000 H\n0.069080 0.324573 0.000000 H\n0.930920 0.675427 0.000000 H\n0.175427 0.569080 0.500000 H\n0.824573 0.430920 0.500000 H\n0.324573 0.069080 0.000000 H\n0.675427 0.930920 0.000000 H\n0.826042 0.173958 0.500000 H\n0.173958 0.826042 0.500000 H\n0.326042 0.326042 0.000000 H\n0.673958 0.673958 0.000000 H\n0.702353 0.297647 0.500000 Os\n0.297647 0.702353 0.500000 Os\n0.202353 0.202353 0.000000 Os\n0.797647 0.797647 0.000000 Os\n",
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}
]
}