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{
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{
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"structure_string": "Rb16 H16 C12 O40\n1.0\n6.290333 0.000000 0.000000\n0.000000 12.468312 0.000000\n0.000000 0.000000 15.860520\nRb H C O\n16 16 12 40\ndirect\n0.189021 0.125116 0.623439 Rb\n0.189021 0.125116 0.876561 Rb\n0.179430 0.146934 0.127798 Rb\n0.179430 0.146934 0.372202 Rb\n0.679430 0.353066 0.627798 Rb\n0.679430 0.353066 0.872202 Rb\n0.689021 0.374884 0.376561 Rb\n0.689021 0.374884 0.123439 Rb\n0.310979 0.625116 0.876561 Rb\n0.310979 0.625116 0.623439 Rb\n0.320570 0.646934 0.127798 Rb\n0.320570 0.646934 0.372202 Rb\n0.820570 0.853066 0.872202 Rb\n0.820570 0.853066 0.627798 Rb\n0.810979 0.874884 0.123439 Rb\n0.810979 0.874884 0.376561 Rb\n0.705606 0.090859 0.592705 H\n0.705606 0.090859 0.907295 H\n0.628629 0.154558 0.199473 H\n0.628629 0.154558 0.300527 H\n0.128629 0.345442 0.699473 H\n0.128629 0.345442 0.800527 H\n0.205606 0.409141 0.092705 H\n0.205606 0.409141 0.407295 H\n0.794394 0.590859 0.907295 H\n0.794394 0.590859 0.592705 H\n0.871371 0.654558 0.199473 H\n0.871371 0.654558 0.300527 H\n0.371371 0.845442 0.699473 H\n0.371371 0.845442 0.800527 H\n0.294394 0.909141 0.092705 H\n0.294394 0.909141 0.407295 H\n0.719704 0.094420 0.750000 C\n0.660637 0.126728 0.028655 C\n0.660637 0.126728 0.471345 C\n0.160637 0.373272 0.528655 C\n0.160637 0.373272 0.971345 C\n0.219704 0.405580 0.250000 C\n0.780296 0.594420 0.750000 C\n0.839363 0.626728 0.028655 C\n0.839363 0.626728 0.471345 C\n0.339363 0.873272 0.528655 C\n0.339363 0.873272 0.971345 C\n0.280296 0.905580 0.250000 C\n0.880106 0.029652 0.750000 O\n0.757531 0.067009 0.532635 O\n0.757531 0.067009 0.967365 O\n0.721211 0.105295 0.103973 O\n0.721211 0.105295 0.396027 O\n0.635858 0.128711 0.679300 O\n0.635858 0.128711 0.820700 O\n0.568893 0.191347 0.250000 O\n0.523001 0.196060 0.008002 O\n0.523001 0.196060 0.491998 O\n0.023001 0.303940 0.508002 O\n0.023001 0.303940 0.991998 O\n0.068893 0.308653 0.750000 O\n0.135858 0.371289 0.179300 O\n0.135858 0.371289 0.320700 O\n0.221211 0.394705 0.603973 O\n0.221211 0.394705 0.896027 O\n0.257531 0.432991 0.032635 O\n0.257531 0.432991 0.467365 O\n0.380106 0.470348 0.250000 O\n0.619894 0.529652 0.750000 O\n0.742469 0.567009 0.967365 O\n0.742469 0.567009 0.532635 O\n0.778789 0.605295 0.103973 O\n0.778789 0.605295 0.396027 O\n0.864142 0.628711 0.820700 O\n0.864142 0.628711 0.679300 O\n0.931107 0.691347 0.250000 O\n0.976999 0.696060 0.008002 O\n0.976999 0.696060 0.491998 O\n0.476999 0.803940 0.508002 O\n0.476999 0.803940 0.991998 O\n0.431107 0.808653 0.750000 O\n0.364142 0.871289 0.179300 O\n0.364142 0.871289 0.320700 O\n0.278789 0.894705 0.896027 O\n0.278789 0.894705 0.603973 O\n0.242469 0.932991 0.032635 O\n0.242469 0.932991 0.467365 O\n0.119894 0.970348 0.250000 O\n",
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{
"id": "mp-560703",
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"structure_string": "Te12 As8 S4 O8 F48\n1.0\n10.065653 0.000000 0.000000\n4.709610 9.416013 0.000000\n3.544697 2.894646 15.605908\nTe As S O F\n12 8 4 8 48\ndirect\n0.124364 0.365361 0.147524 Te\n0.919631 0.834646 0.678969 Te\n0.428212 0.217677 0.141447 Te\n0.763830 0.747179 0.603455 Te\n0.236170 0.252821 0.396545 Te\n0.875636 0.634639 0.852476 Te\n0.617305 0.983446 0.681708 Te\n0.283991 0.454781 0.218697 Te\n0.080369 0.165354 0.321031 Te\n0.571788 0.782323 0.858553 Te\n0.382695 0.016554 0.318292 Te\n0.716009 0.545219 0.781303 Te\n0.704774 0.100034 0.384385 As\n0.276720 0.926563 0.101332 As\n0.747859 0.405489 0.093967 As\n0.252141 0.594511 0.906033 As\n0.775598 0.363922 0.584748 As\n0.723280 0.073437 0.898668 As\n0.295226 0.899966 0.615615 As\n0.224402 0.636078 0.415252 As\n0.131954 0.112792 0.843948 S\n0.868046 0.887208 0.156052 S\n0.303097 0.436415 0.671795 S\n0.696903 0.563585 0.328205 S\n0.055005 0.268850 0.831868 O\n0.944995 0.731150 0.168132 O\n0.294770 0.053003 0.830120 O\n0.705230 0.946997 0.169880 O\n0.140431 0.508826 0.684575 O\n0.366585 0.281871 0.674869 O\n0.633415 0.718129 0.325131 O\n0.859569 0.491174 0.315425 O\n0.871155 0.963594 0.829337 F\n0.128845 0.036406 0.170663 F\n0.582482 0.476438 0.165058 F\n0.134408 0.977246 0.687615 F\n0.219831 0.438624 0.915108 F\n0.646618 0.486615 0.004515 F\n0.751758 0.227193 0.840081 F\n0.083142 0.666292 0.974052 F\n0.595045 0.103652 0.826651 F\n0.248242 0.772807 0.159919 F\n0.668229 0.943971 0.401006 F\n0.740591 0.255398 0.365966 F\n0.853902 0.323429 0.183900 F\n0.417518 0.523562 0.834942 F\n0.852114 0.037422 0.968349 F\n0.717829 0.247584 0.106210 F\n0.372989 0.544742 0.338679 F\n0.259409 0.744602 0.634034 F\n0.210262 0.805426 0.353684 F\n0.187415 0.977990 0.528599 F\n0.592171 0.179276 0.297755 F\n0.097230 0.632976 0.355042 F\n0.926512 0.279558 0.509534 F\n0.353382 0.513385 0.995485 F\n0.812585 0.022010 0.471401 F\n0.305713 0.083640 0.045666 F\n0.694287 0.916360 0.954334 F\n0.073488 0.720442 0.490466 F\n0.780169 0.561376 0.084892 F\n0.572834 0.179320 0.965823 F\n0.916858 0.333708 0.025948 F\n0.627011 0.455258 0.661321 F\n0.407829 0.820724 0.702245 F\n0.404955 0.896348 0.173349 F\n0.644423 0.370379 0.526883 F\n0.459830 0.822479 0.545241 F\n0.331771 0.056029 0.598994 F\n0.427166 0.820680 0.034177 F\n0.865592 0.022754 0.312385 F\n0.282171 0.752416 0.893790 F\n0.147886 0.962578 0.031651 F\n0.902770 0.367024 0.644958 F\n0.762632 0.537142 0.523687 F\n0.540170 0.177521 0.454759 F\n0.355577 0.629621 0.473117 F\n0.237368 0.462858 0.476313 F\n0.789738 0.194574 0.646316 F\n0.146098 0.676571 0.816100 F\n",
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{
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"structure_string": "Ba6 Te4 O18\n1.0\n2.977332 -5.156890 0.000000\n2.977332 5.156890 0.000000\n0.000000 0.000000 14.627472\nBa Te O\n6 4 18\ndirect\n0.333333 0.666667 0.440244 Ba\n0.666667 0.333333 0.940244 Ba\n0.666667 0.333333 0.559756 Ba\n0.333333 0.666667 0.059756 Ba\n0.666667 0.333333 0.250000 Ba\n0.333333 0.666667 0.750000 Ba\n0.000000 0.000000 0.349848 Te\n0.000000 0.000000 0.849848 Te\n0.000000 0.000000 0.650152 Te\n0.000000 0.000000 0.150152 Te\n0.836292 0.163708 0.408117 O\n0.836292 0.672584 0.408117 O\n0.327416 0.163708 0.408117 O\n0.672584 0.836292 0.908117 O\n0.163708 0.327416 0.591883 O\n0.163708 0.836292 0.908117 O\n0.163708 0.327416 0.908117 O\n0.836292 0.163708 0.091883 O\n0.327416 0.163708 0.091883 O\n0.672584 0.836292 0.591883 O\n0.143031 0.286062 0.250000 O\n0.856969 0.143031 0.750000 O\n0.286062 0.143031 0.750000 O\n0.713938 0.856969 0.250000 O\n0.143031 0.856969 0.250000 O\n0.856969 0.713938 0.750000 O\n0.836292 0.672584 0.091883 O\n0.163708 0.836292 0.591883 O\n",
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{
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{
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"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -134.90066504,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.4565889,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:47.262000Z",
"spacegroup": 174
},
{
"id": "mp-1198194",
"created_at": "2022-09-04T14:47:04.668449Z",
"structure_string": "Cs2 P4 H10 O16\n1.0\n-6.991639 0.000000 0.000000\n-0.419892 -7.996906 0.000000\n2.867886 1.808967 7.448896\nCs P H O\n2 4 10 16\ndirect\n0.895816 0.704469 0.665835 Cs\n0.104184 0.295531 0.334165 Cs\n0.615757 0.173749 0.795780 P\n0.384243 0.826251 0.204220 P\n0.205367 0.243283 0.831557 P\n0.794633 0.756717 0.168443 P\n0.720442 0.450747 0.966793 H\n0.279558 0.549253 0.033207 H\n0.814746 0.228709 0.654255 H\n0.185254 0.771291 0.345745 H\n0.244557 0.036696 0.981714 H\n0.755443 0.963304 0.018286 H\n0.583409 0.372282 0.207073 H\n0.416591 0.627718 0.792927 H\n0.589400 0.318729 0.377009 H\n0.410600 0.681271 0.622991 H\n0.736260 0.316048 0.963188 O\n0.263740 0.683952 0.036812 O\n0.652404 0.999739 0.837528 O\n0.347596 0.000261 0.162472 O\n0.662072 0.190794 0.626527 O\n0.337928 0.809206 0.373473 O\n0.376963 0.214503 0.733723 O\n0.623037 0.785497 0.266277 O\n0.295449 0.370112 0.012335 O\n0.704551 0.629888 0.987665 O\n0.020208 0.295177 0.692074 O\n0.979792 0.704823 0.307926 O\n0.163309 0.062412 0.857367 O\n0.836691 0.937588 0.142633 O\n0.659570 0.393287 0.335999 O\n0.340430 0.606713 0.664001 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Cs",
"P",
"H",
"O"
],
"chemical_system": "Cs-H-O-P",
"density": 2.6146379072878374,
"density_atomic": 0.07683464343457572,
"volume": 416.47879874978304,
"volume_molar": 7.83779359258408,
"formula_full": "Cs2 P4 H10 O16",
"formula_reduced": "CsP2H5O8",
"formula_anonymous": "AB2C5D8",
"energy": -201.20316182,
"energy_per_atom": -6.287598806875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -190.21116182,
"band_gap": 5.5122,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0012581,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:53.239000Z",
"spacegroup": 2
}
]
}