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{
"id": "mp-12159",
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"spacegroup": 19
},
{
"id": "mp-1220926",
"created_at": "2022-09-04T14:42:26.540453Z",
"structure_string": "Rb12 Na12 Sc8 Mo24 O96\n1.0\n11.001908 0.000000 0.000000\n0.000000 12.709525 -0.004895\n0.000000 -0.007251 18.987957\nRb Na Sc Mo O\n12 12 8 24 96\ndirect\n0.775920 0.341965 0.037405 Rb\n0.714943 0.659365 0.034780 Rb\n0.275920 0.658035 0.462595 Rb\n0.214943 0.340635 0.465220 Rb\n0.224080 0.658035 0.962595 Rb\n0.285057 0.340635 0.965220 Rb\n0.724080 0.341965 0.537405 Rb\n0.785057 0.659365 0.534780 Rb\n0.743855 0.000119 0.066670 Rb\n0.243855 0.999881 0.433330 Rb\n0.256145 0.999881 0.933330 Rb\n0.756145 0.000119 0.566670 Rb\n0.499554 0.328984 0.750031 Na\n0.999554 0.671016 0.749969 Na\n0.500446 0.671016 0.249969 Na\n0.000446 0.328984 0.250031 Na\n0.498427 0.992340 0.247321 Na\n0.998427 0.007660 0.252679 Na\n0.501573 0.007660 0.752679 Na\n0.001573 0.992340 0.747321 Na\n0.571046 0.837559 0.900323 Na\n0.071046 0.162441 0.599677 Na\n0.428954 0.162441 0.099677 Na\n0.928954 0.837559 0.400323 Na\n0.250056 0.498979 0.784252 Sc\n0.750056 0.501021 0.715748 Sc\n0.749944 0.501021 0.215748 Sc\n0.249944 0.498979 0.284252 Sc\n0.925235 0.161735 0.899183 Sc\n0.425235 0.838265 0.600817 Sc\n0.074765 0.838265 0.100817 Sc\n0.574765 0.161735 0.399183 Sc\n0.585217 0.143183 0.910804 Mo\n0.923306 0.861929 0.915459 Mo\n0.085217 0.856817 0.589196 Mo\n0.423306 0.138071 0.584541 Mo\n0.414783 0.856817 0.089196 Mo\n0.076694 0.138071 0.084541 Mo\n0.914783 0.143183 0.410804 Mo\n0.576694 0.861929 0.415459 Mo\n0.212730 0.198198 0.790165 Mo\n0.282595 0.801480 0.785275 Mo\n0.712730 0.801802 0.709835 Mo\n0.782595 0.198520 0.714725 Mo\n0.787270 0.801802 0.209835 Mo\n0.717405 0.198520 0.214725 Mo\n0.287270 0.198198 0.290165 Mo\n0.217405 0.801480 0.285275 Mo\n0.453324 0.533346 0.620967 Mo\n0.046441 0.472122 0.621453 Mo\n0.953324 0.466654 0.879033 Mo\n0.546441 0.527878 0.878547 Mo\n0.546676 0.466654 0.379033 Mo\n0.953559 0.527878 0.378547 Mo\n0.046676 0.533346 0.120967 Mo\n0.453559 0.472122 0.121453 Mo\n0.400306 0.451691 0.553282 O\n0.101085 0.553098 0.553162 O\n0.900306 0.548309 0.946718 O\n0.601085 0.446902 0.946838 O\n0.599694 0.548309 0.446718 O\n0.898915 0.446902 0.446838 O\n0.099694 0.451691 0.053282 O\n0.398915 0.553098 0.053162 O\n0.483715 0.165875 0.982159 O\n0.021956 0.837330 0.991422 O\n0.983715 0.834125 0.517841 O\n0.521956 0.162670 0.508578 O\n0.516285 0.834125 0.017841 O\n0.978044 0.162670 0.008578 O\n0.016285 0.165875 0.482159 O\n0.478044 0.837330 0.491422 O\n0.748420 0.151348 0.938902 O\n0.772291 0.850282 0.945725 O\n0.248420 0.848652 0.561098 O\n0.272291 0.149718 0.554275 O\n0.251580 0.848652 0.061098 O\n0.227709 0.149718 0.054275 O\n0.751580 0.151348 0.438902 O\n0.727709 0.850282 0.445725 O\n0.616429 0.513819 0.632284 O\n0.880322 0.486790 0.633531 O\n0.116429 0.486181 0.867716 O\n0.380322 0.513210 0.866469 O\n0.383571 0.486181 0.367716 O\n0.119678 0.513210 0.366469 O\n0.883571 0.513819 0.132284 O\n0.619678 0.486790 0.133531 O\n0.419244 0.668037 0.597683 O\n0.082566 0.342901 0.597204 O\n0.919244 0.331963 0.902317 O\n0.582566 0.657099 0.902796 O\n0.580756 0.331963 0.402317 O\n0.917434 0.657099 0.402796 O\n0.080756 0.668037 0.097683 O\n0.417434 0.342901 0.097204 O\n0.551206 0.015753 0.877698 O\n0.948461 0.997426 0.884187 O\n0.051206 0.984247 0.622302 O\n0.448461 0.002574 0.615813 O\n0.448794 0.984247 0.122302 O\n0.051539 0.002574 0.115813 O\n0.948794 0.015753 0.377698 O\n0.551539 0.997426 0.384187 O\n0.383411 0.497827 0.704070 O\n0.117656 0.504230 0.706113 O\n0.883411 0.502173 0.795930 O\n0.617656 0.495770 0.793887 O\n0.616589 0.502173 0.295930 O\n0.882344 0.495770 0.293887 O\n0.116589 0.497827 0.204070 O\n0.382344 0.504230 0.206113 O\n0.117016 0.180285 0.868480 O\n0.366784 0.817646 0.863786 O\n0.617016 0.819715 0.631520 O\n0.866784 0.182354 0.636214 O\n0.882984 0.819715 0.131520 O\n0.633216 0.182354 0.136214 O\n0.382984 0.180285 0.368480 O\n0.133216 0.817646 0.363786 O\n0.334133 0.107603 0.795684 O\n0.161877 0.891859 0.793747 O\n0.834133 0.892397 0.704316 O\n0.661877 0.108141 0.706253 O\n0.665867 0.892397 0.204316 O\n0.838123 0.108141 0.206253 O\n0.165867 0.107603 0.295684 O\n0.338123 0.891859 0.293747 O\n0.125573 0.165337 0.716295 O\n0.374996 0.833918 0.707984 O\n0.625573 0.834663 0.783705 O\n0.874996 0.166082 0.792016 O\n0.874427 0.834663 0.283705 O\n0.625004 0.166082 0.292016 O\n0.374427 0.165337 0.216295 O\n0.125004 0.833918 0.207984 O\n0.272650 0.334108 0.787298 O\n0.224559 0.666117 0.786527 O\n0.772650 0.665892 0.712702 O\n0.724559 0.333883 0.713473 O\n0.727350 0.665892 0.212702 O\n0.775441 0.333883 0.213473 O\n0.227350 0.334108 0.287298 O\n0.275441 0.666117 0.286527 O\n0.555105 0.237076 0.844616 O\n0.947500 0.768055 0.848598 O\n0.055105 0.762924 0.655384 O\n0.447500 0.231945 0.651402 O\n0.444895 0.762924 0.155384 O\n0.052500 0.231945 0.151402 O\n0.944895 0.237076 0.344616 O\n0.552500 0.768055 0.348598 O\n",
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"volume_molar": 10.519202578561949,
"formula_full": "Rb12 Na12 Sc8 Mo24 O96",
"formula_reduced": "Rb3Na3Sc2(MoO4)6",
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"energy": -1175.8240155,
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},
{
"id": "mp-1245324",
"created_at": "2022-09-04T14:42:22.611268Z",
"structure_string": "Ti50 O50\n1.0\n10.387426 -0.004438 0.024798\n-0.001514 10.600087 -0.223730\n0.017998 -0.221963 11.082078\nTi O\n50 50\ndirect\n0.613918 0.315525 0.178085 Ti\n0.465704 0.954830 0.360017 Ti\n0.703759 0.102724 0.306879 Ti\n0.052588 0.901960 0.068608 Ti\n0.312270 0.868328 0.138938 Ti\n0.431376 0.375487 0.014461 Ti\n0.826498 0.625123 0.096949 Ti\n0.066991 0.174172 0.176726 Ti\n0.104595 0.929705 0.326753 Ti\n0.277378 0.170242 0.750572 Ti\n0.963230 0.948589 0.793239 Ti\n0.379503 0.879809 0.867752 Ti\n0.187562 0.927695 0.658697 Ti\n0.938163 0.867499 0.540686 Ti\n0.273756 0.382112 0.232772 Ti\n0.095553 0.337705 0.659170 Ti\n0.618202 0.751857 0.419084 Ti\n0.740654 0.845699 0.964545 Ti\n0.158133 0.636499 0.652032 Ti\n0.272145 0.496572 0.837588 Ti\n0.757745 0.521094 0.316496 Ti\n0.541409 0.714613 0.191026 Ti\n0.755424 0.107433 0.815183 Ti\n0.030921 0.465123 0.358283 Ti\n0.125680 0.729852 0.871012 Ti\n0.626175 0.384008 0.810895 Ti\n0.914789 0.443034 0.821243 Ti\n0.295961 0.165517 0.040220 Ti\n0.655271 0.857699 0.717058 Ti\n0.448948 0.262139 0.511022 Ti\n0.561468 0.046463 0.101993 Ti\n0.506240 0.487328 0.367835 Ti\n0.576908 0.651593 0.863749 Ti\n0.869228 0.707677 0.777583 Ti\n0.099663 0.412848 0.030266 Ti\n0.196639 0.149884 0.494338 Ti\n0.871926 0.546982 0.555789 Ti\n0.803647 0.349828 0.003404 Ti\n0.335078 0.703454 0.366064 Ti\n0.166312 0.642260 0.147954 Ti\n0.699520 0.324992 0.483797 Ti\n0.859264 0.847808 0.221881 Ti\n0.404405 0.752102 0.631987 Ti\n0.828588 0.103988 0.076022 Ti\n0.439105 0.014494 0.626502 Ti\n0.727231 0.042765 0.537882 Ti\n0.054008 0.191141 0.902907 Ti\n0.527143 0.519167 0.609966 Ti\n0.250494 0.461359 0.500395 Ti\n0.921804 0.199046 0.415769 Ti\n0.470821 0.648320 0.481283 O\n0.097670 0.319945 0.471966 O\n0.658620 0.936023 0.390107 O\n0.682891 0.525238 0.491326 O\n0.082030 0.109922 0.345384 O\n0.074143 0.368344 0.203806 O\n0.501392 0.893762 0.187301 O\n0.990808 0.719853 0.138910 O\n0.255937 0.201304 0.207344 O\n0.126226 0.072399 0.028061 O\n0.737245 0.700923 0.262360 O\n0.679551 0.046432 0.963647 O\n0.876581 0.170911 0.239887 O\n0.459269 0.500522 0.884903 O\n0.861268 0.386112 0.407573 O\n0.391291 0.998860 0.017279 O\n0.829500 0.724678 0.605781 O\n0.823978 0.199305 0.563577 O\n0.562475 0.844849 0.882089 O\n0.731588 0.969928 0.167564 O\n0.651660 0.686186 0.031959 O\n0.600581 0.158744 0.462373 O\n0.017426 0.600280 0.774347 O\n0.932717 0.496474 0.003208 O\n0.607935 0.047915 0.704250 O\n0.055695 0.565421 0.511098 O\n0.911276 0.066242 0.921596 O\n0.197946 0.560193 0.314309 O\n0.479277 0.209101 0.098076 O\n0.362517 0.255768 0.887595 O\n0.836508 0.977870 0.667755 O\n0.180436 0.586877 0.974324 O\n0.227314 0.839258 0.981512 O\n0.749715 0.449949 0.156034 O\n0.948978 0.814726 0.918637 O\n0.567645 0.341860 0.644163 O\n0.341341 0.555750 0.659591 O\n0.286483 0.295442 0.611676 O\n0.287867 0.887169 0.321293 O\n0.126782 0.051326 0.782134 O\n0.353161 0.687130 0.168058 O\n0.256623 0.782754 0.749326 O\n0.112879 0.372803 0.843222 O\n0.453415 0.432827 0.195716 O\n0.958830 0.823653 0.371542 O\n0.575458 0.690572 0.690419 O\n0.099217 0.980703 0.518358 O\n0.620847 0.348258 0.981326 O\n0.372818 0.083333 0.466821 O\n0.922329 0.405838 0.649377 O\n",
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},
{
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"energy_per_atom": -6.984749994375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -102.89199991,
"band_gap": 1.0638000000000003,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 8.000002,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:50.700000Z",
"spacegroup": 123
},
{
"id": "mp-1021497",
"created_at": "2022-09-04T14:42:56.824545Z",
"structure_string": "Li2 Si1 Sn1 S4\n1.0\n-3.235233 3.235233 3.864421\n3.235233 -3.235233 3.864421\n3.235233 3.235233 -3.864421\nLi Si Sn S\n2 1 1 4\ndirect\n0.250000 0.750000 0.500000 Li\n0.750000 0.250000 0.500000 Li\n0.500000 0.500000 0.000000 Si\n0.000000 0.000000 0.000000 Sn\n0.466311 0.466311 0.616017 S\n0.533689 0.149706 0.000000 S\n0.149706 0.533689 0.000000 S\n0.850294 0.850294 0.383983 S\n",
"nsites": 8,
"nelements": 4,
"elements": [
"Li",
"Si",
"Sn",
"S"
],
"chemical_system": "Li-S-Si-Sn",
"density": 2.965496773110087,
"density_atomic": 0.049446372304505416,
"volume": 161.79144449128904,
"volume_molar": 12.179135656128366,
"formula_full": "Li2 Si1 Sn1 S4",
"formula_reduced": "Li2SiSnS4",
"formula_anonymous": "ABC2D4",
"energy": -38.884647,
"energy_per_atom": -4.860580875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -36.872647,
"band_gap": 1.9189000000000005,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0001481,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:53.870000Z",
"spacegroup": 121
}
]
}