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{
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"results": [
{
"id": "mp-558390",
"created_at": "2022-09-04T14:43:13.811816Z",
"structure_string": "Rb2 Ga4 P10 O32\n1.0\n9.337576 0.000000 0.000000\n0.000000 7.498350 0.000000\n0.000000 3.864491 9.576457\nRb Ga P O\n2 4 10 32\ndirect\n0.798266 0.976445 0.772309 Rb\n0.201734 0.976445 0.272309 Rb\n0.368490 0.914982 0.872871 Ga\n0.138615 0.355648 0.481193 Ga\n0.631510 0.914982 0.372871 Ga\n0.861385 0.355648 0.981193 Ga\n0.584915 0.100936 0.039453 P\n0.415085 0.100936 0.539453 P\n0.863113 0.601259 0.383198 P\n0.874018 0.263361 0.311802 P\n0.125982 0.263361 0.811802 P\n0.294498 0.554448 0.138927 P\n0.136887 0.601259 0.883198 P\n0.456715 0.500223 0.499764 P\n0.705502 0.554448 0.638927 P\n0.543285 0.500223 0.999764 P\n0.454709 0.470050 0.142186 O\n0.505789 0.311343 0.969873 O\n0.229929 0.454773 0.278995 O\n0.253764 0.130354 0.519591 O\n0.701573 0.503493 0.028926 O\n0.936836 0.276085 0.171973 O\n0.479651 0.670630 0.884698 O\n0.215228 0.478574 0.029406 O\n0.988235 0.210741 0.426543 O\n0.196867 0.801484 0.817268 O\n0.770071 0.454773 0.778995 O\n0.534217 0.987460 0.953689 O\n0.298427 0.503493 0.528926 O\n0.739661 0.142744 0.358352 O\n0.704358 0.772048 0.576608 O\n0.023647 0.595940 0.410310 O\n0.537872 0.023274 0.191712 O\n0.063164 0.276085 0.671973 O\n0.803133 0.801484 0.317268 O\n0.746236 0.130354 0.019591 O\n0.011765 0.210741 0.926543 O\n0.545291 0.470050 0.642186 O\n0.822897 0.484024 0.289234 O\n0.465783 0.987460 0.453689 O\n0.520349 0.670630 0.384698 O\n0.295642 0.772048 0.076608 O\n0.260339 0.142744 0.858352 O\n0.462128 0.023274 0.691712 O\n0.976353 0.595940 0.910310 O\n0.494211 0.311343 0.469873 O\n0.177103 0.484024 0.789234 O\n0.784772 0.478574 0.529406 O\n",
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],
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"volume": 670.5091683849105,
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"formula_full": "Rb2 Ga4 P10 O32",
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},
{
"id": "mp-1221560",
"created_at": "2022-09-04T14:45:35.150928Z",
"structure_string": "Na19 Zr11 S30\n1.0\n5.747624 10.210586 0.000000\n-5.747624 10.210586 0.000000\n0.000000 2.358354 10.850618\nNa Zr S\n19 11 30\ndirect\n0.738570 0.059067 0.302634 Na\n0.140161 0.460386 0.100341 Na\n0.341144 0.658856 0.500000 Na\n0.539614 0.859839 0.899659 Na\n0.940933 0.261430 0.697366 Na\n0.460386 0.140161 0.100341 Na\n0.859839 0.539614 0.899659 Na\n0.059067 0.738570 0.302634 Na\n0.261430 0.940933 0.697366 Na\n0.658856 0.341144 0.500000 Na\n0.399986 0.399986 0.300233 Na\n0.798327 0.798327 0.101041 Na\n0.000000 0.000000 0.500000 Na\n0.201673 0.201673 0.898959 Na\n0.600014 0.600014 0.699767 Na\n0.200142 0.200142 0.399801 Na\n0.400146 0.400146 0.799411 Na\n0.599854 0.599854 0.200589 Na\n0.799858 0.799858 0.600199 Na\n0.662756 0.337244 0.000000 Zr\n0.068301 0.731683 0.800223 Zr\n0.268317 0.931699 0.199777 Zr\n0.469907 0.131542 0.601190 Zr\n0.868458 0.530093 0.398810 Zr\n0.731683 0.068301 0.800223 Zr\n0.131542 0.469907 0.601190 Zr\n0.337244 0.662756 0.000000 Zr\n0.530093 0.868458 0.398810 Zr\n0.931699 0.268317 0.199777 Zr\n0.000000 0.000000 0.000000 Zr\n0.514181 0.876008 0.166080 S\n0.924286 0.259088 0.964542 S\n0.114779 0.475568 0.369029 S\n0.315050 0.676042 0.769294 S\n0.718275 0.074710 0.569198 S\n0.475568 0.114779 0.369029 S\n0.876008 0.514181 0.166080 S\n0.074710 0.718275 0.569198 S\n0.259088 0.924286 0.964542 S\n0.676042 0.315050 0.769294 S\n0.684950 0.323958 0.230706 S\n0.075714 0.740912 0.035458 S\n0.281725 0.925290 0.430802 S\n0.485819 0.123992 0.833920 S\n0.885221 0.524432 0.630971 S\n0.740912 0.075714 0.035458 S\n0.123992 0.485819 0.833920 S\n0.323958 0.684950 0.230706 S\n0.524432 0.885221 0.630971 S\n0.925290 0.281725 0.430802 S\n0.813270 0.813270 0.847790 S\n0.213690 0.213690 0.647187 S\n0.410774 0.410774 0.046983 S\n0.612542 0.612542 0.447068 S\n0.008278 0.008278 0.236348 S\n0.387458 0.387458 0.552932 S\n0.786310 0.786310 0.352813 S\n0.991722 0.991722 0.763652 S\n0.186730 0.186730 0.152210 S\n0.589226 0.589226 0.953017 S\n",
"nsites": 60,
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"elements": [
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"Zr",
"S"
],
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"density": 3.1321194717830716,
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"formula_full": "Na19 Zr11 S30",
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"formula_anonymous": "A11B19C30",
"energy": -344.98113549,
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"updated_at": "2021-11-28T01:37:12.940000Z",
"spacegroup": 12
},
{
"id": "mp-1217776",
"created_at": "2022-09-04T14:43:38.046492Z",
"structure_string": "Ti8 Nb4 Ni36\n1.0\n2.561773 -13.317812 0.000000\n2.561773 13.317812 0.000000\n0.000000 0.000000 8.441311\nTi Nb Ni\n8 4 36\ndirect\n0.777428 0.222572 0.000000 Ti\n0.441912 0.558088 0.000000 Ti\n0.999192 0.000808 0.249411 Ti\n0.666291 0.333709 0.250063 Ti\n0.332632 0.667368 0.249539 Ti\n0.999192 0.000808 0.750589 Ti\n0.666291 0.333709 0.749937 Ti\n0.332632 0.667368 0.750461 Ti\n0.555010 0.444990 0.500000 Nb\n0.223515 0.776485 0.500000 Nb\n0.889244 0.110756 0.500000 Nb\n0.109691 0.890309 0.000000 Nb\n0.383113 0.105935 0.500000 Ni\n0.048856 0.437938 0.500000 Ni\n0.715747 0.773043 0.500000 Ni\n0.894065 0.616887 0.500000 Ni\n0.562062 0.951144 0.500000 Ni\n0.226957 0.284253 0.500000 Ni\n0.056360 0.943640 0.500000 Ni\n0.723130 0.276870 0.500000 Ni\n0.389476 0.610524 0.500000 Ni\n0.284476 0.231429 0.000000 Ni\n0.949794 0.560923 0.000000 Ni\n0.617353 0.896515 0.000000 Ni\n0.768571 0.715524 0.000000 Ni\n0.439077 0.050206 0.000000 Ni\n0.103485 0.382647 0.000000 Ni\n0.608844 0.391156 0.000000 Ni\n0.275744 0.724256 0.000000 Ni\n0.942196 0.057804 0.000000 Ni\n0.166662 0.833338 0.249709 Ni\n0.832951 0.167049 0.247470 Ni\n0.498948 0.501052 0.247062 Ni\n0.832854 0.667221 0.249814 Ni\n0.502261 0.002961 0.247387 Ni\n0.167447 0.335459 0.247544 Ni\n0.332779 0.167146 0.249814 Ni\n0.997039 0.497739 0.247387 Ni\n0.664541 0.832553 0.247544 Ni\n0.166662 0.833338 0.750291 Ni\n0.832951 0.167049 0.752530 Ni\n0.498948 0.501052 0.752938 Ni\n0.832854 0.667221 0.750186 Ni\n0.502261 0.002961 0.752613 Ni\n0.167447 0.335459 0.752456 Ni\n0.332779 0.167146 0.750186 Ni\n0.997039 0.497739 0.752613 Ni\n0.664541 0.832553 0.752456 Ni\n",
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"elements": [
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"Nb",
"Ni"
],
"chemical_system": "Nb-Ni-Ti",
"density": 8.266900795921236,
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"volume": 575.9879803951792,
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"formula_full": "Ti8 Nb4 Ni36",
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"energy": -329.90104907,
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"updated_at": "2021-11-28T01:36:23.707000Z",
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},
{
"id": "mp-555006",
"created_at": "2022-09-04T14:42:28.369940Z",
"structure_string": "Cs2 Ga4 P10 O32\n1.0\n9.370082 0.000000 0.000000\n0.000000 7.558591 0.000000\n0.000000 3.925625 9.585452\nCs Ga P O\n2 4 10 32\ndirect\n0.196003 0.980449 0.264860 Cs\n0.803997 0.980449 0.764860 Cs\n0.630943 0.914376 0.372923 Ga\n0.138592 0.356494 0.480393 Ga\n0.369057 0.914376 0.872923 Ga\n0.861408 0.356494 0.980393 Ga\n0.585349 0.103189 0.038839 P\n0.544570 0.500486 0.999431 P\n0.127011 0.263438 0.812158 P\n0.703540 0.553254 0.637962 P\n0.872989 0.263438 0.312158 P\n0.860650 0.598439 0.383120 P\n0.455430 0.500486 0.499431 P\n0.296460 0.553254 0.137962 P\n0.139350 0.598439 0.883120 P\n0.414651 0.103189 0.538839 P\n0.506594 0.313017 0.970025 O\n0.216969 0.476999 0.029882 O\n0.746143 0.133167 0.018599 O\n0.544057 0.468909 0.641977 O\n0.065466 0.279270 0.671600 O\n0.518311 0.671531 0.384953 O\n0.231309 0.457518 0.277967 O\n0.819238 0.481145 0.290677 O\n0.455943 0.468909 0.141977 O\n0.297633 0.502919 0.528468 O\n0.481689 0.671531 0.884953 O\n0.493406 0.313017 0.470025 O\n0.934534 0.279270 0.171600 O\n0.783031 0.476999 0.529882 O\n0.467208 0.991697 0.453648 O\n0.020741 0.591847 0.409746 O\n0.702367 0.502919 0.028468 O\n0.801300 0.797783 0.316889 O\n0.198700 0.797783 0.816889 O\n0.701588 0.769542 0.573608 O\n0.253857 0.133167 0.518599 O\n0.988005 0.212864 0.425783 O\n0.258548 0.138837 0.860085 O\n0.768691 0.457518 0.777967 O\n0.459924 0.024288 0.691546 O\n0.532792 0.991697 0.953648 O\n0.741452 0.138837 0.360085 O\n0.540076 0.024288 0.191546 O\n0.979259 0.591847 0.909746 O\n0.011995 0.212864 0.925783 O\n0.180762 0.481145 0.790677 O\n0.298412 0.769542 0.073608 O\n",
"nsites": 48,
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"elements": [
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"P",
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],
"chemical_system": "Cs-Ga-O-P",
"density": 3.3422343159165226,
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"volume": 678.8859712198167,
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"formula_full": "Cs2 Ga4 P10 O32",
"formula_reduced": "CsGa2P5O16",
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"energy": -351.88612659,
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"updated_at": "2021-11-28T01:35:51.153000Z",
"spacegroup": 7
},
{
"id": "mp-27709",
"created_at": "2022-09-04T14:42:21.490049Z",
"structure_string": "Bi48 Br56\n1.0\n9.194298 0.000000 0.000000\n0.000000 16.017282 0.000000\n0.000000 0.000000 24.462217\nBi Br\n48 56\ndirect\n0.821353 0.834477 0.805120 Bi\n0.821353 0.165523 0.194880 Bi\n0.678647 0.334477 0.694880 Bi\n0.678647 0.665523 0.305120 Bi\n0.178647 0.165523 0.194880 Bi\n0.178647 0.834477 0.805120 Bi\n0.321353 0.665523 0.305120 Bi\n0.321353 0.334477 0.694880 Bi\n0.816657 0.781900 0.950448 Bi\n0.816657 0.218100 0.049552 Bi\n0.683343 0.281900 0.549552 Bi\n0.683343 0.718100 0.450448 Bi\n0.183343 0.218100 0.049552 Bi\n0.183343 0.781900 0.950448 Bi\n0.316657 0.718100 0.450448 Bi\n0.316657 0.281900 0.549552 Bi\n0.744582 0.656354 0.851564 Bi\n0.744582 0.343646 0.148436 Bi\n0.755418 0.156354 0.648436 Bi\n0.755418 0.843646 0.351564 Bi\n0.255418 0.343646 0.148436 Bi\n0.255418 0.656354 0.851564 Bi\n0.244582 0.843646 0.351564 Bi\n0.244582 0.156354 0.648436 Bi\n0.000000 0.614509 0.932788 Bi\n0.000000 0.385491 0.067212 Bi\n0.500000 0.114509 0.567212 Bi\n0.500000 0.885491 0.432788 Bi\n0.000000 0.925605 0.898602 Bi\n0.000000 0.074395 0.101398 Bi\n0.500000 0.425605 0.601398 Bi\n0.500000 0.574395 0.398602 Bi\n0.000000 0.672123 0.766944 Bi\n0.000000 0.327877 0.233056 Bi\n0.500000 0.172123 0.733056 Bi\n0.500000 0.827877 0.266944 Bi\n0.000000 0.903691 0.599222 Bi\n0.000000 0.096309 0.400778 Bi\n0.500000 0.403691 0.900778 Bi\n0.500000 0.596309 0.099222 Bi\n0.000000 0.321672 0.855662 Bi\n0.000000 0.678328 0.144338 Bi\n0.500000 0.821672 0.644338 Bi\n0.500000 0.178328 0.355662 Bi\n0.000000 0.544315 0.587649 Bi\n0.000000 0.455685 0.412351 Bi\n0.500000 0.044315 0.912351 Bi\n0.500000 0.955685 0.087649 Bi\n0.808896 0.791663 0.669308 Br\n0.808896 0.208337 0.330692 Br\n0.691104 0.291663 0.830692 Br\n0.691104 0.708337 0.169308 Br\n0.191104 0.208337 0.330692 Br\n0.191104 0.791663 0.669308 Br\n0.308896 0.708337 0.169308 Br\n0.308896 0.291663 0.830692 Br\n0.777134 0.554210 0.664107 Br\n0.777134 0.445790 0.335893 Br\n0.722866 0.054210 0.835893 Br\n0.722866 0.945790 0.164107 Br\n0.222866 0.445790 0.335893 Br\n0.222866 0.554210 0.664107 Br\n0.277134 0.945790 0.164107 Br\n0.277134 0.054210 0.835893 Br\n0.693309 0.919436 0.560484 Br\n0.693309 0.080564 0.439516 Br\n0.806691 0.419436 0.939516 Br\n0.806691 0.580564 0.060484 Br\n0.306691 0.080564 0.439516 Br\n0.306691 0.919436 0.560484 Br\n0.193309 0.580564 0.060484 Br\n0.193309 0.419436 0.939516 Br\n0.723822 0.000000 0.000000 Br\n0.776178 0.500000 0.500000 Br\n0.276178 0.000000 0.000000 Br\n0.223822 0.500000 0.500000 Br\n0.000000 0.078044 0.556367 Br\n0.000000 0.921956 0.443633 Br\n0.500000 0.578044 0.943633 Br\n0.500000 0.421956 0.056367 Br\n0.000000 0.367974 0.608564 Br\n0.000000 0.632026 0.391436 Br\n0.500000 0.867974 0.891436 Br\n0.500000 0.132026 0.108564 Br\n0.000000 0.223330 0.755539 Br\n0.000000 0.776670 0.244461 Br\n0.500000 0.723330 0.744461 Br\n0.500000 0.276670 0.255539 Br\n0.000000 0.180401 0.939193 Br\n0.000000 0.819599 0.060807 Br\n0.500000 0.680401 0.560807 Br\n0.500000 0.319599 0.439193 Br\n0.000000 0.994463 0.696004 Br\n0.000000 0.005537 0.303996 Br\n0.500000 0.494463 0.803996 Br\n0.500000 0.505537 0.196004 Br\n0.000000 0.719103 0.540230 Br\n0.000000 0.280897 0.459770 Br\n0.500000 0.219103 0.959770 Br\n0.500000 0.780897 0.040230 Br\n0.000000 0.460690 0.789046 Br\n0.000000 0.539310 0.210954 Br\n0.500000 0.960690 0.710954 Br\n0.500000 0.039310 0.289046 Br\n",
"nsites": 104,
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"elements": [
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"Br"
],
"chemical_system": "Bi-Br",
"density": 6.686272523317538,
"density_atomic": 0.028868892767088487,
"volume": 3602.4935503783336,
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"formula_full": "Bi48 Br56",
"formula_reduced": "Bi6Br7",
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"energy": -359.80652058,
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"spacegroup": 58
},
{
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"id": "mp-780500",
"created_at": "2022-09-04T14:46:22.367400Z",
"structure_string": "Li4 Mn8 B8 O24\n1.0\n5.294485 0.000000 0.000000\n2.348596 5.296301 0.000000\n2.435480 1.027646 17.751681\nLi Mn B O\n4 8 8 24\ndirect\n0.065668 0.902540 0.766833 Li\n0.423424 0.848887 0.485483 Li\n0.426698 0.348189 0.986655 Li\n0.921865 0.100996 0.236283 Li\n0.535707 0.893512 0.851555 Mn\n0.962983 0.854671 0.402843 Mn\n0.963462 0.348305 0.902464 Mn\n0.470639 0.590196 0.658101 Mn\n0.529260 0.407319 0.348233 Mn\n0.030341 0.658407 0.096468 Mn\n0.036896 0.155021 0.597334 Mn\n0.461915 0.102510 0.154064 Mn\n0.947995 0.694171 0.564068 B\n0.453499 0.939342 0.315356 B\n0.056104 0.806875 0.930390 B\n0.444319 0.437140 0.820880 B\n0.548953 0.560980 0.181720 B\n0.952949 0.185991 0.066017 B\n0.546933 0.060047 0.688051 B\n0.050711 0.311137 0.431744 B\n0.695642 0.981706 0.747852 O\n0.865038 0.713176 0.915161 O\n0.345907 0.965639 0.676538 O\n0.097023 0.985163 0.873725 O\n0.798995 0.781929 0.502610 O\n0.208225 0.716849 0.988860 O\n0.862466 0.545046 0.619419 O\n0.372509 0.802379 0.376688 O\n0.648843 0.511354 0.834147 O\n0.168577 0.756612 0.574298 O\n0.594455 0.748344 0.131306 O\n0.293691 0.532843 0.760185 O\n0.695243 0.463131 0.241309 O\n0.375510 0.278973 0.878252 O\n0.862571 0.217915 0.412930 O\n0.362308 0.466901 0.162005 O\n0.595836 0.234513 0.633710 O\n0.095236 0.498853 0.381612 O\n0.805149 0.256194 0.004803 O\n0.201116 0.211849 0.490784 O\n0.874309 0.048654 0.127885 O\n0.678301 0.999737 0.320531 O\n0.173906 0.252899 0.071497 O\n0.299551 0.020441 0.254986 O\n",
"nsites": 44,
"nelements": 4,
"elements": [
"Li",
"Mn",
"B",
"O"
],
"chemical_system": "B-Li-Mn-O",
"density": 3.1282149019546996,
"density_atomic": 0.08839278353704935,
"volume": 497.77819228373596,
"volume_molar": 6.812932593615917,
"formula_full": "Li4 Mn8 B8 O24",
"formula_reduced": "LiMn2(BO3)2",
"formula_anonymous": "AB2C2D6",
"energy": -359.78135884999995,
"energy_per_atom": -8.176849064772727,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -329.94935885,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 35.999536,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:28.203000Z",
"spacegroup": 1
}
]
}