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{
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"results": [
{
"id": "mp-780497",
"created_at": "2022-09-04T14:43:07.709017Z",
"structure_string": "Li6 Mn3 Fe3 B6 O18\n1.0\n6.326693 0.000000 0.000000\n0.000000 8.252208 0.000000\n0.000000 4.116498 7.157174\nLi Mn Fe B O\n6 3 3 6 18\ndirect\n0.250633 0.982311 0.301634 Li\n0.749367 0.982311 0.301634 Li\n0.249190 0.301950 0.716189 Li\n0.750810 0.301950 0.716189 Li\n0.749330 0.714807 0.984091 Li\n0.250670 0.714807 0.984091 Li\n0.000000 0.359657 0.012778 Mn\n0.000000 0.012096 0.628562 Mn\n0.500000 0.012417 0.626879 Mn\n0.500000 0.358930 0.006775 Fe\n0.000000 0.632956 0.358963 Fe\n0.500000 0.631784 0.359951 Fe\n0.000000 0.997359 0.000807 B\n0.500000 0.997604 0.002634 B\n0.251629 0.666011 0.665244 B\n0.748371 0.666011 0.665244 B\n0.251616 0.335864 0.332827 B\n0.748384 0.335864 0.332827 B\n0.500000 0.915366 0.196184 O\n0.000000 0.916732 0.195010 O\n0.250049 0.580232 0.556805 O\n0.749951 0.580232 0.556805 O\n0.000000 0.191187 0.887463 O\n0.500000 0.192951 0.891304 O\n0.249949 0.859724 0.579719 O\n0.750051 0.859724 0.579719 O\n0.253537 0.558016 0.859111 O\n0.746463 0.558016 0.859111 O\n0.253625 0.253776 0.220659 O\n0.746375 0.253776 0.220659 O\n0.000000 0.883203 0.921318 O\n0.500000 0.887196 0.919600 O\n0.250365 0.529430 0.252843 O\n0.749635 0.529430 0.252843 O\n0.749965 0.223160 0.526764 O\n0.250035 0.223160 0.526764 O\n",
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"formula_full": "Li6 Mn3 Fe3 B6 O18",
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"updated_at": "2021-11-28T01:36:04.111000Z",
"spacegroup": 6
},
{
"id": "mp-733468",
"created_at": "2022-09-04T14:42:57.961681Z",
"structure_string": "K24 P12 H12 O48\n1.0\n6.044797 0.000000 0.000000\n0.000000 10.483769 0.000000\n0.000000 0.000000 22.814661\nK P H O\n24 12 12 48\ndirect\n0.750828 0.596476 0.450479 K\n0.250828 0.403524 0.549521 K\n0.250828 0.096476 0.049521 K\n0.750828 0.903524 0.950479 K\n0.741095 0.634016 0.098799 K\n0.241095 0.365984 0.901201 K\n0.241095 0.134016 0.401201 K\n0.741095 0.865984 0.598799 K\n0.738944 0.362756 0.328109 K\n0.238944 0.637244 0.671891 K\n0.238944 0.862756 0.171891 K\n0.738944 0.137244 0.828109 K\n0.773056 0.275609 0.164151 K\n0.273056 0.724391 0.835849 K\n0.273056 0.775609 0.335849 K\n0.773056 0.224391 0.664151 K\n0.793730 0.007430 0.282633 K\n0.293730 0.992570 0.717367 K\n0.293730 0.507430 0.217367 K\n0.793730 0.492570 0.782633 K\n0.739174 0.247529 0.486995 K\n0.239174 0.752471 0.513005 K\n0.239174 0.747529 0.013005 K\n0.739174 0.252471 0.986995 K\n0.746353 0.956011 0.094200 P\n0.246353 0.043989 0.905800 P\n0.246353 0.456011 0.405800 P\n0.746353 0.543989 0.594200 P\n0.760854 0.931627 0.424710 P\n0.260854 0.068373 0.575290 P\n0.260854 0.431627 0.075290 P\n0.760854 0.568373 0.924710 P\n0.785794 0.650368 0.244590 P\n0.285794 0.349632 0.755410 P\n0.285794 0.150368 0.255410 P\n0.785794 0.849632 0.744590 P\n0.693873 0.866448 0.183008 H\n0.193873 0.133552 0.816992 H\n0.193873 0.366448 0.316992 H\n0.693873 0.633552 0.683008 H\n0.466220 0.979108 0.478725 H\n0.966220 0.020892 0.521275 H\n0.966220 0.479108 0.021275 H\n0.466220 0.520892 0.978725 H\n0.737176 0.706238 0.336873 H\n0.237176 0.293762 0.663127 H\n0.237176 0.206238 0.163127 H\n0.737176 0.793762 0.836873 H\n0.736662 0.953259 0.165972 O\n0.236662 0.046741 0.834028 O\n0.236662 0.453259 0.334028 O\n0.736662 0.546741 0.665972 O\n0.754890 0.097630 0.077789 O\n0.254890 0.902370 0.922211 O\n0.254890 0.597630 0.422211 O\n0.754890 0.402370 0.577789 O\n0.536176 0.887342 0.072374 O\n0.036176 0.112658 0.927626 O\n0.036176 0.387342 0.427626 O\n0.536176 0.612658 0.572374 O\n0.956960 0.883603 0.075230 O\n0.456960 0.116397 0.924770 O\n0.456960 0.383603 0.424770 O\n0.956960 0.616397 0.575230 O\n0.908233 0.909588 0.479377 O\n0.408233 0.090412 0.520623 O\n0.408233 0.409588 0.020623 O\n0.908233 0.590412 0.979377 O\n0.786291 0.066896 0.400018 O\n0.286291 0.933104 0.599982 O\n0.286291 0.566896 0.099982 O\n0.786291 0.433104 0.900018 O\n0.793613 0.827493 0.378050 O\n0.293613 0.172507 0.621950 O\n0.293613 0.327493 0.121950 O\n0.793613 0.672507 0.878050 O\n0.504533 0.913010 0.446526 O\n0.004533 0.086990 0.553474 O\n0.004533 0.413010 0.053474 O\n0.504533 0.586990 0.946526 O\n0.704650 0.628115 0.312625 O\n0.204650 0.371885 0.687375 O\n0.204650 0.128115 0.187375 O\n0.704650 0.871885 0.812625 O\n0.782162 0.516295 0.217478 O\n0.282162 0.483705 0.782522 O\n0.282162 0.016295 0.282522 O\n0.782162 0.983705 0.717478 O\n0.610142 0.739945 0.216580 O\n0.110142 0.260055 0.783420 O\n0.110142 0.239945 0.283420 O\n0.610142 0.760055 0.716580 O\n0.014789 0.713357 0.246155 O\n0.514789 0.286643 0.753845 O\n0.514789 0.213357 0.253845 O\n0.014789 0.786643 0.746155 O\n",
"nsites": 96,
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"elements": [
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"P",
"H",
"O"
],
"chemical_system": "H-K-O-P",
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"density_atomic": 0.06639846648780967,
"volume": 1445.8165237539783,
"volume_molar": 9.069698561646188,
"formula_full": "K24 P12 H12 O48",
"formula_reduced": "K2PHO4",
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"updated_at": "2021-11-28T01:36:00.385000Z",
"spacegroup": 33
},
{
"id": "mp-1197280",
"created_at": "2022-09-04T14:42:59.053558Z",
"structure_string": "K2 Ga4 Ni2 P6 H8 O28\n1.0\n6.415493 5.142095 -2.018579\n6.415493 -5.142095 -2.018579\n-0.009005 0.000000 -8.896310\nK Ga Ni P H O\n2 4 2 6 8 28\ndirect\n0.366165 0.633835 0.250000 K\n0.633835 0.366165 0.750000 K\n0.097778 0.247280 0.430638 Ga\n0.752720 0.902222 0.069362 Ga\n0.902222 0.752720 0.569362 Ga\n0.247280 0.097778 0.930638 Ga\n0.727808 0.272192 0.250000 Ni\n0.272192 0.727808 0.750000 Ni\n0.998191 0.001809 0.250000 P\n0.001809 0.998191 0.750000 P\n0.835938 0.580202 0.320123 P\n0.419798 0.164062 0.179877 P\n0.164062 0.419798 0.679877 P\n0.580202 0.835938 0.820123 P\n0.913386 0.363158 0.952425 H\n0.636842 0.086614 0.547575 H\n0.086614 0.636842 0.047575 H\n0.363158 0.913386 0.452425 H\n0.771485 0.510424 0.014782 H\n0.489576 0.228515 0.485218 H\n0.228515 0.489576 0.985218 H\n0.510424 0.771485 0.514782 H\n0.968603 0.149434 0.615999 O\n0.850566 0.031397 0.884001 O\n0.031397 0.850566 0.384001 O\n0.149434 0.968603 0.115999 O\n0.701340 0.495567 0.309980 O\n0.504433 0.298660 0.190020 O\n0.298660 0.504433 0.690020 O\n0.495567 0.701340 0.809980 O\n0.972573 0.171139 0.302569 O\n0.828861 0.027427 0.197431 O\n0.027427 0.828861 0.697431 O\n0.171139 0.972573 0.802569 O\n0.798668 0.390148 0.013847 O\n0.609852 0.201332 0.486153 O\n0.201332 0.609852 0.986153 O\n0.390148 0.798668 0.513847 O\n0.297003 0.116075 0.338486 O\n0.883925 0.702997 0.161514 O\n0.702997 0.883925 0.661514 O\n0.116075 0.297003 0.838486 O\n0.232297 0.323774 0.540627 O\n0.676226 0.767703 0.959373 O\n0.767703 0.676226 0.459373 O\n0.323774 0.232297 0.040627 O\n0.008805 0.463889 0.338199 O\n0.536111 0.991195 0.161801 O\n0.991195 0.536111 0.661801 O\n0.463889 0.008805 0.838199 O\n",
"nsites": 50,
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"elements": [
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"Ni",
"P",
"H",
"O"
],
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"density": 3.1572346495960746,
"density_atomic": 0.08515725916019669,
"volume": 587.1490051827604,
"volume_molar": 7.071787912609105,
"formula_full": "K2 Ga4 Ni2 P6 H8 O28",
"formula_reduced": "KGa2NiP3(H2O7)2",
"formula_anonymous": "ABC2D3E4F14",
"energy": -334.59194384,
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"updated_at": "2021-11-28T01:36:06.470000Z",
"spacegroup": 15
},
{
"id": "mp-1245303",
"created_at": "2022-09-04T14:43:07.480952Z",
"structure_string": "Li68 O34\n1.0\n9.573134 -0.012479 0.014041\n-0.045815 10.140122 0.343861\n-0.014365 0.339642 10.097947\nLi O\n68 34\ndirect\n0.735609 0.291660 0.432671 Li\n0.206290 0.348734 0.638733 Li\n0.940324 0.844004 0.968947 Li\n0.157568 0.966131 0.145212 Li\n0.739861 0.821443 0.193593 Li\n0.852002 0.491047 0.546300 Li\n0.197490 0.770978 0.852516 Li\n0.884491 0.336129 0.247009 Li\n0.195861 0.395319 0.208686 Li\n0.104918 0.610316 0.531750 Li\n0.498042 0.552748 0.952109 Li\n0.288963 0.578583 0.060084 Li\n0.616250 0.705875 0.523852 Li\n0.949501 0.310408 0.474093 Li\n0.423864 0.456469 0.760339 Li\n0.418800 0.237248 0.645918 Li\n0.822361 0.541720 0.171889 Li\n0.266223 0.280534 0.965221 Li\n0.160257 0.977317 0.924426 Li\n0.259536 0.391773 0.422956 Li\n0.649528 0.302228 0.129634 Li\n0.238838 0.825549 0.621259 Li\n0.425894 0.569393 0.421587 Li\n0.823214 0.662305 0.394006 Li\n0.049317 0.159849 0.878814 Li\n0.519262 0.894632 0.108580 Li\n0.446394 0.812594 0.350605 Li\n0.866079 0.129297 0.683546 Li\n0.686891 0.642553 0.748192 Li\n0.737743 0.947565 0.797014 Li\n0.459039 0.813106 0.857334 Li\n0.449065 0.234643 0.397118 Li\n0.718289 0.294314 0.811883 Li\n0.266025 0.059430 0.626550 Li\n0.180570 0.848215 0.395238 Li\n0.646973 0.511418 0.303160 Li\n0.954467 0.629127 0.734918 Li\n0.152289 0.520064 0.830812 Li\n0.069680 0.996850 0.706826 Li\n0.616675 0.409332 0.642648 Li\n0.536760 0.099492 0.196528 Li\n0.960230 0.351524 0.004156 Li\n0.330050 0.045722 0.385826 Li\n0.665021 0.677307 0.028366 Li\n0.117572 0.145981 0.425398 Li\n0.012878 0.737853 0.177241 Li\n0.621422 0.060106 0.447679 Li\n0.308755 0.139781 0.157152 Li\n0.077132 0.201320 0.204628 Li\n0.749999 0.452150 0.947877 Li\n0.497652 0.627050 0.187788 Li\n0.008160 0.512886 0.339234 Li\n0.310032 0.812503 0.098631 Li\n0.364548 0.099881 0.835609 Li\n0.963212 0.372887 0.715332 Li\n0.314181 0.608759 0.621331 Li\n0.224536 0.649460 0.326472 Li\n0.983720 0.583525 0.011257 Li\n0.985920 0.795819 0.529866 Li\n0.778457 0.113893 0.242034 Li\n0.837882 0.077458 0.004871 Li\n0.605978 0.137843 0.976387 Li\n0.502894 0.330149 0.917426 Li\n0.752936 0.843938 0.620053 Li\n0.918539 0.032786 0.462896 Li\n0.632437 0.142224 0.640983 Li\n0.445564 0.384106 0.165650 Li\n0.479402 0.941453 0.664683 Li\n0.131409 0.810762 0.033602 O\n0.081601 0.430943 0.519869 O\n0.140729 0.132272 0.045053 O\n0.455200 0.224020 0.067286 O\n0.797736 0.306011 0.626517 O\n0.623456 0.208926 0.315246 O\n0.334024 0.520297 0.253555 O\n0.785606 0.257966 0.996993 O\n0.036301 0.710957 0.363090 O\n0.017143 0.446853 0.154953 O\n0.816992 0.462729 0.366560 O\n0.624323 0.493368 0.113728 O\n0.610113 0.698965 0.336837 O\n0.111627 0.968352 0.521788 O\n0.765821 0.019353 0.576448 O\n0.957138 0.482748 0.859564 O\n0.542327 0.188959 0.793398 O\n0.463658 0.731363 0.029678 O\n0.819984 0.674677 0.590153 O\n0.685218 0.993277 0.119553 O\n0.928896 0.005554 0.845005 O\n0.300329 0.924798 0.781071 O\n0.607640 0.812773 0.737718 O\n0.257644 0.229515 0.318450 O\n0.346595 0.941343 0.230650 O\n0.609782 0.480219 0.812430 O\n0.446447 0.087783 0.535306 O\n0.940071 0.177029 0.340246 O\n0.403569 0.425615 0.575570 O\n0.847034 0.711225 0.080429 O\n0.319023 0.464347 0.918137 O\n0.324378 0.724300 0.472622 O\n0.185173 0.190783 0.738899 O\n0.144644 0.673637 0.704416 O\n",
"nsites": 102,
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"Li",
"O"
],
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"density_atomic": 0.10417586679969713,
"volume": 979.113523443191,
"volume_molar": 5.780744566857309,
"formula_full": "Li68 O34",
"formula_reduced": "Li2O",
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"energy": -492.1458542700001,
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"spacegroup": 1
},
{
"id": "mp-1113553",
"created_at": "2022-09-04T14:42:59.006540Z",
"structure_string": "Cs2 Ga1 Ag1 Br6\n1.0\n0.000000 5.493831 5.493831\n5.493831 0.000000 5.493831\n5.493831 5.493831 0.000000\nCs Ga Ag Br\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Cs\n0.250000 0.250000 0.250000 Cs\n0.000000 0.000000 0.000000 Ga\n0.500000 0.500000 0.500000 Ag\n0.762591 0.237409 0.237409 Br\n0.237409 0.237409 0.762591 Br\n0.237409 0.762591 0.762591 Br\n0.237409 0.762591 0.237409 Br\n0.762591 0.237409 0.762591 Br\n0.762591 0.762591 0.237409 Br\n",
"nsites": 10,
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"Ag",
"Br"
],
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"volume": 331.63158189697117,
"volume_molar": 19.971320666450282,
"formula_full": "Cs2 Ga1 Ag1 Br6",
"formula_reduced": "Cs2GaAgBr6",
"formula_anonymous": "ABC2D6",
"energy": -31.76355929,
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"updated_at": "2021-11-28T01:36:16.430000Z",
"spacegroup": 225
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{
"id": "mp-23499",
"created_at": "2022-09-04T14:42:58.550685Z",
"structure_string": "K2 Sn1 Cl6\n1.0\n0.000000 5.119306 5.119306\n5.119306 0.000000 5.119306\n5.119306 5.119306 0.000000\nK Sn Cl\n2 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.000000 0.000000 0.000000 Sn\n0.758999 0.758999 0.241001 Cl\n0.758999 0.241001 0.758999 Cl\n0.241001 0.758999 0.241001 Cl\n0.241001 0.241001 0.758999 Cl\n0.241001 0.758999 0.758999 Cl\n0.758999 0.241001 0.241001 Cl\n",
"nsites": 9,
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"Cl"
],
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"formula_full": "K2 Sn1 Cl6",
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{
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"nsites": 46,
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"elements": [
"Ba",
"Tm",
"Zr",
"Al",
"O"
],
"chemical_system": "Al-Ba-O-Tm-Zr",
"density": 5.8416160335756695,
"density_atomic": 0.05873034366952358,
"volume": 783.2407768434424,
"volume_molar": 10.253883058962952,
"formula_full": "Ba10 Tm4 Zr2 Al4 O26",
"formula_reduced": "Ba5Tm2ZrAl2O13",
"formula_anonymous": "AB2C2D5E13",
"energy": -359.07464799,
"energy_per_atom": -7.805970608478261,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -341.21264799,
"band_gap": 2.4931,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 3.37e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:58.532000Z",
"spacegroup": 194
}
]
}