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"results": [
{
"id": "mp-685514",
"created_at": "2022-09-04T14:48:05.782770Z",
"structure_string": "K14 Mo72 S88\n1.0\n7.912681 -0.000057 10.568535\n-0.035048 18.735920 49.393509\n-0.017485 -0.000056 24.696774\nK Mo S\n14 72 88\ndirect\n0.052581 -0.000001 0.052634 K\n0.052621 0.249981 0.052644 K\n0.449210 -0.000005 0.449252 K\n0.447244 0.250198 0.447011 K\n0.552618 0.250012 0.552581 K\n0.947753 0.000013 0.947118 K\n0.052651 0.750012 0.052575 K\n0.447779 0.499985 0.447162 K\n0.552577 0.499997 0.552633 K\n0.947255 0.249816 0.947774 K\n0.447035 0.749852 0.447799 K\n0.552665 0.749970 0.552656 K\n0.949200 0.500015 0.949214 K\n0.947036 0.750147 0.947211 K\n0.026567 0.045122 0.176974 Mo\n0.355977 0.037044 0.028346 Mo\n0.250048 0.083723 0.082561 Mo\n0.143084 0.037194 0.323390 Mo\n0.471691 0.044945 0.143731 Mo\n0.028144 0.294782 0.176790 Mo\n0.176896 0.167324 0.357475 Mo\n0.357325 0.287054 0.027287 Mo\n0.082519 0.208229 0.417281 Mo\n0.250214 0.333524 0.082780 Mo\n0.418267 0.207881 0.250051 Mo\n0.142084 0.287322 0.324412 Mo\n0.323319 0.167750 0.472169 Mo\n0.472391 0.294988 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0.099003 0.121066 S\n0.483403 0.165668 0.215694 S\n0.249683 0.098272 0.553654 S\n0.016204 0.165713 0.622107 S\n0.285140 0.401001 0.017073 S\n0.946819 0.075974 0.249642 S\n0.622382 0.182538 0.285150 S\n0.377417 0.067244 0.715133 S\n0.363793 0.250008 0.363853 S\n0.054716 0.173851 0.749985 S\n0.446815 0.424031 0.053530 S\n0.983857 0.084458 0.377536 S\n0.135133 0.500031 0.135112 S\n0.122394 0.317465 0.515290 S\n0.750132 0.152305 0.445526 S\n0.515975 0.084591 0.784575 S\n0.215085 0.151468 0.877734 S\n0.784589 0.348360 0.122842 S\n0.483865 0.415541 0.215362 S\n0.250130 0.347702 0.554730 S\n0.877657 0.182748 0.484035 S\n0.864132 -0.000046 0.863850 S\n0.015980 0.415413 0.622932 S\n0.554796 0.076078 0.945478 S\n0.284870 0.651406 0.016565 S\n0.945375 0.326253 0.249717 S\n0.636183 0.250116 0.635932 S\n0.621415 0.432831 0.285231 S\n0.377660 0.317260 0.715010 S\n0.364142 0.500048 0.363657 S\n0.054777 0.423927 0.749787 S\n0.715436 0.098446 0.983691 S\n0.445430 0.673782 0.054719 S\n0.983403 0.334338 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"nsites": 174,
"nelements": 3,
"elements": [
"K",
"Mo",
"S"
],
"chemical_system": "K-Mo-S",
"density": 4.656439969939946,
"density_atomic": 0.0474785295913488,
"volume": 3664.8144223848294,
"volume_molar": 12.683924316597436,
"formula_full": "K14 Mo72 S88",
"formula_reduced": "K7(Mo9S11)4",
"formula_anonymous": "A7B36C44",
"energy": -1337.54499873,
"energy_per_atom": -7.687040222586208,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1293.28099873,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0158749,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:25.263000Z",
"spacegroup": 7
},
{
"id": "mp-1197819",
"created_at": "2022-09-04T14:40:25.702082Z",
"structure_string": "Be12 H168 N52 Cl12 O12\n1.0\n11.954696 0.000000 0.000000\n0.000000 10.967124 0.000000\n-8.041008 0.000000 19.642562\nBe H N Cl O\n12 168 52 12 12\ndirect\n0.897461 0.996696 0.103730 Be\n0.897461 0.503304 0.603730 Be\n0.102539 0.003304 0.896270 Be\n0.102539 0.496696 0.396270 Be\n0.902940 0.787421 0.023984 Be\n0.902940 0.712579 0.523984 Be\n0.097060 0.212579 0.976016 Be\n0.097060 0.287421 0.476016 Be\n0.750186 0.990400 0.962671 Be\n0.750186 0.509600 0.462671 Be\n0.249814 0.009600 0.037329 Be\n0.249814 0.490400 0.537329 Be\n0.083172 0.072067 0.191813 H\n0.083172 0.427933 0.691813 H\n0.916828 0.927933 0.808187 H\n0.916828 0.572067 0.308187 H\n0.993086 0.184996 0.149705 H\n0.993086 0.315004 0.649705 H\n0.006914 0.815004 0.850295 H\n0.006914 0.684996 0.350295 H\n0.064482 0.103760 0.112573 H\n0.064482 0.396240 0.612573 H\n0.935518 0.896240 0.887427 H\n0.935518 0.603760 0.387427 H\n0.767915 0.053636 0.162955 H\n0.767915 0.446364 0.662955 H\n0.232085 0.946364 0.837045 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"nsites": 256,
"nelements": 5,
"elements": [
"Be",
"H",
"N",
"Cl",
"O"
],
"chemical_system": "Be-Cl-H-N-O",
"density": 1.046663404806189,
"density_atomic": 0.09940552928453439,
"volume": 2575.3094605757383,
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"updated_at": "2021-11-28T01:36:03.779000Z",
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{
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{
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{
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{
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0.999878 Si\n0.268265 0.379540 0.333412 Si\n0.897358 0.631147 0.833211 Si\n0.892225 0.626831 0.500000 Si\n0.895818 0.629569 0.167118 Si\n0.376159 0.270201 0.500004 Si\n0.500181 0.999351 0.915669 Si\n0.502209 0.999829 0.583920 Si\n0.499279 0.999349 0.250708 Si\n0.213273 0.912948 0.001111 O\n0.215922 0.909086 0.666541 O\n0.215773 0.909090 0.333550 O\n0.083865 0.765808 0.833228 O\n0.070548 0.763322 0.499995 O\n0.079504 0.769593 0.168323 O\n0.353759 0.868550 0.881375 O\n0.353920 0.869120 0.784665 O\n0.358906 0.870746 0.551426 O\n0.358860 0.870723 0.448589 O\n0.352085 0.869886 0.216727 O\n0.347391 0.856852 0.120822 O\n0.517857 0.869972 0.949876 O\n0.520028 0.871987 0.619543 O\n0.516429 0.868488 0.284627 O\n0.516652 0.869086 0.715885 O\n0.520131 0.872003 0.380621 O\n0.509522 0.856977 0.045836 O\n0.133309 0.650644 0.713934 O\n0.133019 0.651107 0.047202 O\n0.134151 0.651811 0.952484 O\n0.132528 0.649029 0.380865 O\n0.132489 0.649024 0.619191 O\n0.133238 0.650524 0.286185 O\n0.693258 0.909345 0.833216 O\n0.694171 0.910082 0.500010 O\n0.699403 0.912995 0.165580 O\n0.690270 0.769621 0.998332 O\n0.682543 0.764289 0.666561 O\n0.682769 0.764226 0.333551 O\n0.141544 0.493033 0.879928 O\n0.141914 0.489663 0.546885 O\n0.141530 0.492642 0.213339 O\n0.141175 0.493019 0.786658 O\n0.141941 0.489664 0.453128 O\n0.140283 0.490412 0.119823 O\n0.516469 0.650439 0.880537 O\n0.514097 0.651475 0.547322 O\n0.517619 0.651785 0.214215 O\n0.516590 0.650318 0.785902 O\n0.514114 0.651500 0.452687 O\n0.517939 0.651307 0.119478 O\n0.350904 0.492763 0.953375 O\n0.351981 0.493272 0.713125 O\n0.350190 0.492928 0.619783 O\n0.350221 0.493016 0.380242 O\n0.351712 0.493500 0.286889 O\n0.349985 0.490656 0.046840 O\n0.774486 0.695352 0.833260 O\n0.763936 0.685412 0.499996 O\n0.775498 0.697502 0.166270 O\n0.081722 0.311524 0.001077 O\n0.085213 0.315822 0.666868 O\n0.085115 0.315739 0.333154 O\n0.921830 0.697324 0.000415 O\n0.919452 0.693446 0.666005 O\n0.919598 0.693561 0.334059 O\n0.231203 0.315541 0.833276 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O\n0.475715 0.119225 0.948205 O\n0.477572 0.120163 0.283801 O\n0.477751 0.119454 0.716710 O\n0.481751 0.124029 0.383451 O\n0.486102 0.133991 0.047652 O\n0.642766 0.120592 0.882854 O\n0.641961 0.120172 0.783261 O\n0.644976 0.122523 0.550530 O\n0.645035 0.122550 0.449507 O\n0.643351 0.119481 0.218337 O\n0.647964 0.133979 0.118994 O\n0.930026 0.248195 0.833280 O\n0.934724 0.241495 0.500007 O\n0.933684 0.241439 0.167356 O\n0.769025 0.063505 0.001016 O\n0.769591 0.068119 0.667710 O\n0.769744 0.068015 0.332445 O\n",
"nsites": 175,
"nelements": 5,
"elements": [
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"Mg",
"Al",
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"O"
],
"chemical_system": "Al-Cs-Mg-O-Si",
"density": 2.495586114718589,
"density_atomic": 0.07222357423828754,
"volume": 2423.0315633870705,
"volume_molar": 8.338192651794172,
"formula_full": "Cs1 Mg12 Al25 Si29 O108",
"formula_reduced": "CsMg12Al25Si29O108",
"formula_anonymous": "AB12C25D29E108",
"energy": -1384.3103509,
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"band_gap": 4.346,
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"total_magnetization": 6.46e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:31.665000Z",
"spacegroup": 1
},
{
"id": "mp-686484",
"created_at": "2022-09-04T14:44:03.948359Z",
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0.824422 Ca\n0.199958 0.814812 0.549260 Ca\n0.560087 0.526644 0.524518 Ca\n0.956719 0.527464 0.516369 Ca\n0.430501 0.311465 0.283553 Ca\n0.773073 0.530473 0.723313 Ca\n0.666617 0.310426 0.075784 Ca\n0.861495 0.309411 0.299269 Ca\n0.127035 0.809717 0.031498 Ca\n0.386868 0.808078 0.325176 Ca\n0.698008 0.814599 0.050517 Ca\n0.055930 0.526924 0.023268 Ca\n0.455098 0.527497 0.016120 Ca\n0.276995 0.527286 0.224252 Ca\n0.001069 0.000978 0.002675 Mg\n0.503814 0.002206 0.498795 Mg\n0.253093 0.498795 0.751210 Mg\n0.753940 0.502703 0.251345 Mg\n0.602214 0.206208 0.865026 P\n0.199520 0.910834 0.890490 P\n0.478954 0.912993 0.655880 P\n0.690750 0.911735 0.911164 P\n0.026902 0.598851 0.845111 P\n0.318823 0.595536 0.586311 P\n0.961205 0.410736 0.640398 P\n0.552429 0.597782 0.865300 P\n0.188230 0.412098 0.909672 P\n0.474577 0.408341 0.660618 P\n0.101103 0.203936 0.364747 P\n0.828105 0.101673 0.595695 P\n0.698630 0.910353 0.388871 P\n0.979752 0.913010 0.156431 P\n0.032392 0.098446 0.839974 P\n0.289869 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O\n0.058055 0.534813 0.166293 O\n0.564559 0.391019 0.183530 O\n0.533484 0.373081 0.429274 O\n0.683051 0.386676 0.320019 O\n0.834092 0.390080 0.193258 O\n0.039021 0.488512 0.376425 O\n0.947044 0.350393 0.071286 O\n0.194854 0.103947 0.060998 O\n0.449829 0.168859 0.057839 O\n0.064439 0.372693 0.209177 O\n0.768420 0.351512 0.439656 O\n0.339535 0.143692 0.184974 O\n0.442735 0.169436 0.331071 O\n0.698736 0.145311 0.074301 O\n0.328923 0.983953 0.077986 O\n0.863125 0.171749 0.195604 O\n0.680530 0.145099 0.309898 O\n0.542067 0.100991 0.426726 O\n0.912448 0.101699 0.067507 O\n0.450127 0.983029 0.285679 O\n0.694102 0.983230 0.127511 O\n0.297658 0.748420 0.056887 O\n0.306418 0.748171 0.198707 O\n0.517458 0.745677 0.120405 O\n0.292069 0.578959 0.094657 O\n",
"nsites": 184,
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"elements": [
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"Ca",
"Mg",
"P",
"O"
],
"chemical_system": "Ca-Li-Mg-O-P",
"density": 2.9945347040132932,
"density_atomic": 0.0784994911762178,
"volume": 2343.964237767501,
"volume_molar": 7.671566617522826,
"formula_full": "Li4 Ca36 Mg4 P28 O112",
"formula_reduced": "LiCa9Mg(PO4)7",
"formula_anonymous": "ABC7D9E28",
"energy": -1388.71649575,
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"updated_at": "2021-11-28T01:36:20.501000Z",
"spacegroup": 1
}
]
}