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{
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{
"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",
"nsites": 152,
"nelements": 5,
"elements": [
"Rb",
"Na",
"Sc",
"Mo",
"O"
],
"chemical_system": "Mo-Na-O-Rb-Sc",
"density": 3.439599655203093,
"density_atomic": 0.05724902353599573,
"volume": 2655.067119257133,
"volume_molar": 10.519202578561949,
"formula_full": "Rb12 Na12 Sc8 Mo24 O96",
"formula_reduced": "Rb3Na3Sc2(MoO4)6",
"formula_anonymous": "A2B3C3D6E24",
"energy": -1175.8240155,
"energy_per_atom": -7.735684312500001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1033.0240155,
"band_gap": 3.4467,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:44.113000Z",
"spacegroup": 14
},
{
"id": "mp-532617",
"created_at": "2022-09-04T14:48:26.990636Z",
"structure_string": "Rb16 Yb3 Ti13 P24 O96\n1.0\n10.162126 -0.028412 0.002062\n-0.028433 10.159793 0.005985\n0.004196 0.011914 20.323235\nO P Rb Ti Yb\n96 24 16 13 3\ndirect\n0.005828 0.077951 0.173172 O\n0.004743 0.106282 0.667484 O\n0.026282 0.931995 0.400597 O\n0.991736 0.971587 0.895414 O\n0.027919 0.809826 0.128448 O\n0.010483 0.787734 0.621932 O\n0.035976 0.290675 0.236926 O\n0.030544 0.304137 0.743495 O\n0.065360 0.170720 0.375176 O\n0.079671 0.199229 0.867674 O\n0.078267 0.378928 0.000998 O\n0.084601 0.350031 0.505258 O\n0.136812 0.992793 0.293272 O\n0.144687 1.005046 0.797447 O\n0.199517 0.761633 0.236531 O\n0.203923 0.745749 0.747855 O\n0.191968 0.733677 0.043065 O\n0.190045 0.723529 0.538991 O\n0.210496 0.524920 0.265395 O\n0.209232 0.504392 0.769188 O\n0.245413 0.434121 0.416909 O\n0.229726 0.422612 0.903931 O\n0.257357 0.020509 0.401487 O\n0.226401 0.017016 0.914276 O\n0.251071 0.975438 0.165562 O\n0.256320 0.990418 0.643977 O\n0.276992 0.592645 0.151825 O\n0.273759 0.587335 0.656904 O\n0.293980 0.501436 0.017037 O\n0.297337 0.471166 0.535925 O\n0.329367 0.246550 0.281370 O\n0.306075 0.269129 0.794728 O\n0.306824 0.241554 0.490983 O\n0.295439 0.261426 0.994767 O\n0.346204 0.011350 0.053757 O\n0.370941 0.001435 0.534857 O\n0.423228 0.653049 0.249687 O\n0.422929 0.635096 0.753726 O\n0.418102 0.810266 0.118752 O\n0.416723 0.809041 0.611169 O\n0.467476 0.702925 0.995740 O\n0.454551 0.700511 0.489551 O\n0.478019 0.197914 0.378620 O\n0.495030 0.197589 0.868944 O\n0.487200 0.037629 0.156106 O\n0.497818 0.035422 0.641281 O\n0.492595 0.915861 0.424739 O\n0.489404 0.891725 0.915747 O\n0.502398 0.415162 0.317439 O\n0.509278 0.415839 0.813072 O\n0.516883 0.533662 0.100696 O\n0.519900 0.546648 0.602366 O\n0.529918 0.658241 0.878968 O\n0.519433 0.694339 0.371371 O\n0.524078 0.205934 0.746869 O\n0.570615 0.197635 0.265195 O\n0.580323 0.306057 0.140850 O\n0.587125 0.313855 0.632387 O\n0.591053 0.143988 0.494076 O\n0.603309 0.164166 0.997992 O\n0.647661 0.509746 0.206868 O\n0.654980 0.510628 0.705586 O\n0.698651 0.741524 0.265726 O\n0.661942 0.753105 0.766438 O\n0.685350 0.774565 0.458197 O\n0.692889 0.767822 0.958140 O\n0.707356 0.975272 0.228476 O\n0.690863 0.990504 0.734939 O\n0.732540 0.084711 0.097213 O\n0.733657 0.086485 0.594514 O\n0.753296 0.465373 0.096108 O\n0.754041 0.482560 0.591841 O\n0.727960 0.522634 0.350349 O\n0.752565 0.526468 0.841923 O\n0.777568 0.921032 0.344995 O\n0.756896 0.913348 0.848778 O\n0.804435 0.016172 0.480335 O\n0.797808 0.011462 0.984148 O\n0.810096 0.222241 0.203231 O\n0.803115 0.231958 0.707589 O\n0.812312 0.254176 0.511328 O\n0.832434 0.247768 0.013086 O\n0.845370 0.494465 0.458925 O\n0.846658 0.491777 0.956631 O\n0.919529 0.850791 0.247299 O\n0.889399 0.842517 0.747323 O\n0.897672 0.692384 0.384651 O\n0.916262 0.693342 0.888682 O\n0.958049 0.786823 0.503329 O\n0.964291 0.803450 0.008785 O\n0.978177 0.303219 0.118543 O\n0.964214 0.333802 0.625706 O\n0.967582 0.466869 0.351084 O\n0.987828 0.466491 0.853383 O\n0.988349 0.590576 0.072903 O\n0.998453 0.572859 0.563357 O\n0.044077 0.731740 0.063133 P\n0.041710 0.719446 0.557834 P\n0.120260 0.034068 0.366962 P\n0.115996 0.047497 0.866792 P\n0.231388 0.374886 0.484863 P\n0.224745 0.387768 0.978658 P\n0.278092 0.631628 0.226232 P\n0.277045 0.620338 0.731831 P\n0.375331 0.957380 0.120842 P\n0.382818 0.958406 0.608253 P\n0.465564 0.266794 0.309429 P\n0.457023 0.272221 0.807466 P\n0.546005 0.760876 0.935659 P\n0.538596 0.772310 0.436520 P\n0.623706 0.453270 0.136914 P\n0.629096 0.461093 0.634598 P\n0.736864 0.127791 0.023694 P\n0.731877 0.124496 0.520533 P\n0.777175 0.872439 0.272287 P\n0.755658 0.875490 0.774493 P\n0.862267 0.542950 0.386846 P\n0.875419 0.545566 0.886561 P\n0.958816 0.222511 0.183560 P\n0.951500 0.238935 0.686242 P\n0.077712 0.074273 0.033234 Rb\n0.076122 0.065425 0.533603 Rb\n0.200189 0.699697 0.392137 Rb\n0.208103 0.720076 0.896858 Rb\n0.288153 0.296704 0.145714 Rb\n0.288977 0.286575 0.650853 Rb\n0.428017 0.934566 0.287125 Rb\n0.416544 0.934401 0.782026 Rb\n0.562674 0.424505 0.963115 Rb\n0.561378 0.428800 0.464368 Rb\n0.708325 0.792339 0.103519 Rb\n0.711923 0.796176 0.605835 Rb\n0.800293 0.214867 0.351580 Rb\n0.788417 0.203282 0.854403 Rb\n0.937094 0.562755 0.216860 Rb\n0.938210 0.575936 0.714117 Rb\n0.089918 0.914833 0.208270 Ti\n0.139574 0.357899 0.823003 Ti\n0.359723 0.647431 0.070078 Ti\n0.357750 0.638691 0.573094 Ti\n0.415065 0.086750 0.453521 Ti\n0.584187 0.586835 0.292827 Ti\n0.587598 0.584416 0.792871 Ti\n0.645458 0.138792 0.180831 Ti\n0.641192 0.144125 0.677462 Ti\n0.857409 0.855127 0.428897 Ti\n0.855083 0.862003 0.929651 Ti\n0.913485 0.412855 0.541848 Ti\n0.913437 0.412656 0.042836 Ti\n0.082269 0.914224 0.704837 Yb\n0.150260 0.351132 0.324989 Yb\n0.415497 0.085514 0.957069 Yb\n",
"nsites": 152,
"nelements": 5,
"elements": [
"O",
"P",
"Rb",
"Ti",
"Yb"
],
"chemical_system": "O-P-Rb-Ti-Yb",
"density": 3.7893230208815685,
"density_atomic": 0.07244107402316986,
"volume": 2098.25712897884,
"volume_molar": 8.313157750910557,
"formula_full": "Rb16 Yb3 Ti13 P24 O96",
"formula_reduced": "Rb16Yb3Ti13(PO4)24",
"formula_anonymous": "A3B13C16D24E96",
"energy": -1183.52728945,
"energy_per_atom": -7.7863637463815785,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -1117.57528945,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 2.6437555,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:17.446000Z",
"spacegroup": 1
},
{
"id": "mp-1198272",
"created_at": "2022-09-04T14:42:26.303391Z",
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"nsites": 152,
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"elements": [
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],
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"formula_full": "Ta4 H96 C32 N16 Cl4",
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"updated_at": "2021-11-28T01:35:48.654000Z",
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},
{
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},
{
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{
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"updated_at": "2021-11-28T01:35:03.406000Z",
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},
{
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}
]
}