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{
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{
"id": "mp-1211874",
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"structure_string": "K9 Gd3 Si12 O32 F2\n1.0\n6.976354 0.000000 0.000000\n1.963523 11.362362 0.000000\n0.103846 0.453413 11.594106\nK Gd Si O F\n9 3 12 32 2\ndirect\n0.765041 0.115009 0.516938 K\n0.234959 0.884991 0.483062 K\n0.669502 0.308662 0.278266 K\n0.330498 0.691338 0.721734 K\n0.332050 0.653569 0.286476 K\n0.667950 0.346431 0.713524 K\n0.000000 0.500000 0.500000 K\n0.517509 0.830488 0.010625 K\n0.482491 0.169512 0.989375 K\n0.014024 0.013462 0.165416 Gd\n0.985976 0.986538 0.834584 Gd\n0.500000 0.500000 0.000000 Gd\n0.215049 0.167090 0.381851 Si\n0.784951 0.832910 0.618149 Si\n0.188520 0.195437 0.659610 Si\n0.811480 0.804563 0.340390 Si\n0.517146 0.014916 0.243242 Si\n0.482854 0.985084 0.756758 Si\n0.157217 0.409641 0.804361 Si\n0.842783 0.590359 0.195639 Si\n0.053994 0.733318 0.010827 Si\n0.946006 0.266682 0.989173 Si\n0.161499 0.361907 0.188727 Si\n0.838501 0.638093 0.811273 Si\n0.354438 0.374022 0.117482 O\n0.645562 0.625978 0.882518 O\n0.653994 0.535042 0.168209 O\n0.346006 0.464958 0.831791 O\n0.206922 0.189757 0.519616 O\n0.793078 0.810243 0.480384 O\n0.689513 0.077453 0.189528 O\n0.310487 0.922547 0.810472 O\n0.398097 0.124205 0.711916 O\n0.601903 0.875795 0.288084 O\n0.432618 0.084646 0.362682 O\n0.567382 0.915354 0.637318 O\n0.269327 0.663140 0.038711 O\n0.730673 0.336860 0.961289 O\n0.012355 0.287294 0.125243 O\n0.987645 0.712706 0.874757 O\n0.027154 0.876150 0.017545 O\n0.972846 0.123850 0.982455 O\n0.041282 0.103047 0.341853 O\n0.958718 0.896953 0.658147 O\n0.216540 0.296669 0.316889 O\n0.783460 0.703331 0.683111 O\n0.187285 0.336105 0.683491 O\n0.812715 0.663895 0.316509 O\n0.000399 0.147378 0.710763 O\n0.999601 0.852622 0.289237 O\n0.038284 0.491320 0.224007 O\n0.961716 0.508680 0.775993 O\n0.112356 0.316182 0.907038 O\n0.887644 0.683818 0.092962 O\n0.341226 0.010159 0.154735 O\n0.658774 0.989841 0.845265 O\n0.253874 0.656822 0.504163 F\n0.746126 0.343178 0.495837 F\n",
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],
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"formula_full": "K9 Gd3 Si12 O32 F2",
"formula_reduced": "K9Gd3Si12(O16F)2",
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"energy": -464.64026515,
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"updated_at": "2021-11-28T01:36:56.852000Z",
"spacegroup": 2
},
{
"id": "mp-1220803",
"created_at": "2022-09-04T14:45:57.515117Z",
"structure_string": "Na2 La2 Sc2 Sb2 O12\n1.0\n5.704027 0.000000 0.000000\n0.000000 5.687076 0.000000\n0.000000 5.662666 8.004010\nNa La Sc Sb O\n2 2 2 2 12\ndirect\n0.245674 0.256553 0.749749 Na\n0.754326 0.256553 0.249749 Na\n0.260333 0.735158 0.250144 La\n0.739667 0.735158 0.750144 La\n0.248990 0.996477 0.502263 Sc\n0.751010 0.996477 0.002263 Sc\n0.751347 0.500497 0.498932 Sb\n0.248653 0.500497 0.998932 Sb\n0.754835 0.162823 0.741690 O\n0.245165 0.162823 0.241690 O\n0.742755 0.825309 0.256184 O\n0.257245 0.825309 0.756184 O\n0.980057 0.709348 0.548418 O\n0.019943 0.709348 0.048418 O\n0.507920 0.301294 0.452602 O\n0.492080 0.301294 0.952602 O\n0.501567 0.691387 0.547886 O\n0.498433 0.691387 0.047886 O\n0.011235 0.321154 0.452132 O\n0.988765 0.321154 0.952132 O\n",
"nsites": 20,
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"elements": [
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],
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"density": 5.431109755521829,
"density_atomic": 0.07702855812024045,
"volume": 259.64396177298676,
"volume_molar": 7.818062426404926,
"formula_full": "Na2 La2 Sc2 Sb2 O12",
"formula_reduced": "NaLaScSbO6",
"formula_anonymous": "ABCDE6",
"energy": -152.69641327,
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"updated_at": "2021-11-28T01:37:07.293000Z",
"spacegroup": 7
},
{
"id": "mp-571527",
"created_at": "2022-09-04T14:45:57.566536Z",
"structure_string": "Cs4 Li2 In2 Cl12\n1.0\n12.489257 -3.736268 0.000000\n12.489257 3.736268 0.000000\n11.371520 0.000000 6.374149\nCs Li In Cl\n4 2 2 12\ndirect\n0.126136 0.126136 0.126136 Cs\n0.289297 0.289297 0.289297 Cs\n0.873864 0.873864 0.873864 Cs\n0.710703 0.710703 0.710703 Cs\n0.589101 0.589102 0.589102 Li\n0.410899 0.410898 0.410898 Li\n0.000000 0.000000 0.000000 In\n0.500000 0.500000 0.500000 In\n0.798144 0.798144 0.284549 Cl\n0.201856 0.201856 0.715451 Cl\n0.385498 0.854797 0.385498 Cl\n0.385498 0.385498 0.854797 Cl\n0.614502 0.145203 0.614502 Cl\n0.854797 0.385498 0.385498 Cl\n0.798144 0.284549 0.798144 Cl\n0.145203 0.614502 0.614502 Cl\n0.715451 0.201856 0.201856 Cl\n0.614502 0.614502 0.145203 Cl\n0.201856 0.715451 0.201856 Cl\n0.284549 0.798144 0.798144 Cl\n",
"nsites": 20,
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"elements": [
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"In",
"Cl"
],
"chemical_system": "Cl-Cs-In-Li",
"density": 3.351288803716525,
"density_atomic": 0.03362042243831629,
"volume": 594.8765229435826,
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"formula_full": "Cs4 Li2 In2 Cl12",
"formula_reduced": "Cs2LiInCl6",
"formula_anonymous": "ABC2D6",
"energy": -75.39455111999999,
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"updated_at": "2021-11-28T01:37:09.905000Z",
"spacegroup": 166
},
{
"id": "mp-559711",
"created_at": "2022-09-04T14:45:57.592949Z",
"structure_string": "Rb16 Na16 Si8 O32\n1.0\n9.928733 0.000000 0.000000\n0.000000 11.045437 0.000000\n0.000000 0.000000 11.269671\nRb Na Si O\n16 16 8 32\ndirect\n0.640161 0.150508 0.636535 Rb\n0.140161 0.349492 0.363465 Rb\n0.298392 0.937171 0.035556 Rb\n0.701608 0.437171 0.464444 Rb\n0.798392 0.562829 0.964444 Rb\n0.359839 0.650508 0.863465 Rb\n0.640161 0.349492 0.136535 Rb\n0.140161 0.150508 0.863465 Rb\n0.859839 0.849492 0.136535 Rb\n0.298392 0.562829 0.535556 Rb\n0.701608 0.062829 0.964444 Rb\n0.359839 0.849492 0.363465 Rb\n0.201608 0.062829 0.535556 Rb\n0.201608 0.437171 0.035556 Rb\n0.798392 0.937171 0.464444 Rb\n0.859839 0.650508 0.636535 Rb\n0.033148 0.749275 0.906389 Na\n0.966852 0.250725 0.093611 Na\n0.908153 0.951263 0.746508 Na\n0.033148 0.750725 0.406389 Na\n0.908153 0.548737 0.246508 Na\n0.591847 0.048737 0.246508 Na\n0.408153 0.548737 0.253492 Na\n0.091847 0.048737 0.253492 Na\n0.533148 0.749275 0.593611 Na\n0.091847 0.451263 0.753492 Na\n0.466852 0.249275 0.906389 Na\n0.466852 0.250725 0.406389 Na\n0.533148 0.750725 0.093611 Na\n0.591847 0.451263 0.746508 Na\n0.966852 0.249275 0.593611 Na\n0.408153 0.951263 0.753492 Na\n0.157661 0.804425 0.682173 Si\n0.342339 0.304425 0.682173 Si\n0.157661 0.695575 0.182173 Si\n0.657661 0.695575 0.317827 Si\n0.657661 0.804425 0.817827 Si\n0.342339 0.195575 0.182173 Si\n0.842339 0.304425 0.817827 Si\n0.842339 0.195575 0.317827 Si\n0.841866 0.105982 0.197870 O\n0.878125 0.163226 0.773915 O\n0.460781 0.148056 0.088368 O\n0.158134 0.605982 0.302130 O\n0.190666 0.310428 0.619312 O\n0.039219 0.851944 0.588368 O\n0.309334 0.689572 0.119312 O\n0.690666 0.310428 0.880688 O\n0.960781 0.351944 0.911632 O\n0.378125 0.336774 0.226085 O\n0.690666 0.189572 0.380688 O\n0.809334 0.810428 0.880688 O\n0.460781 0.351944 0.588368 O\n0.960781 0.148056 0.411632 O\n0.841866 0.394018 0.697870 O\n0.539219 0.851944 0.911632 O\n0.658134 0.605982 0.197870 O\n0.378125 0.163226 0.726085 O\n0.158134 0.894018 0.802130 O\n0.658134 0.894018 0.697870 O\n0.878125 0.336774 0.273915 O\n0.309334 0.810428 0.619312 O\n0.341866 0.394018 0.802130 O\n0.621875 0.663226 0.773915 O\n0.121875 0.836774 0.226085 O\n0.190666 0.189572 0.119312 O\n0.341866 0.105982 0.302130 O\n0.539219 0.648056 0.411632 O\n0.039219 0.648056 0.088368 O\n0.809334 0.689572 0.380688 O\n0.621875 0.836774 0.273915 O\n0.121875 0.663226 0.726085 O\n",
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"elements": [
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"volume": 1235.9132053545848,
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"formula_full": "Rb16 Na16 Si8 O32",
"formula_reduced": "Rb2Na2SiO4",
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"energy": -406.71365949,
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"updated_at": "2021-11-28T01:37:11.527000Z",
"spacegroup": 61
},
{
"id": "mp-720999",
"created_at": "2022-09-04T14:45:14.538366Z",
"structure_string": "Ca2 Mg2 U2 H48 C6 O46\n1.0\n14.790463 0.000000 0.000000\n0.000000 6.490482 0.000000\n0.000000 1.888019 11.060418\nCa Mg U H C O\n2 2 2 48 6 46\ndirect\n0.250000 0.220416 0.586439 Ca\n0.750000 0.779584 0.413561 Ca\n0.500000 0.000000 0.000000 Mg\n0.000000 0.000000 0.000000 Mg\n0.250000 0.449113 0.220303 U\n0.750000 0.550887 0.779697 U\n0.250000 0.901468 0.404826 H\n0.750000 0.098532 0.595174 H\n0.250000 0.761370 0.533318 H\n0.750000 0.238630 0.466682 H\n0.250000 0.895269 0.808247 H\n0.750000 0.104731 0.191753 H\n0.250000 0.091093 0.866959 H\n0.750000 0.908907 0.133041 H\n0.449398 0.166575 0.557255 H\n0.949398 0.833425 0.442745 H\n0.550602 0.833425 0.442745 H\n0.050602 0.166575 0.557255 H\n0.441056 0.935918 0.621084 H\n0.941056 0.064082 0.378916 H\n0.558944 0.064082 0.378916 H\n0.058944 0.935918 0.621084 H\n0.330610 0.528315 0.730916 H\n0.830610 0.471685 0.269084 H\n0.669390 0.471685 0.269084 H\n0.169390 0.528315 0.730916 H\n0.405419 0.553300 0.627856 H\n0.905419 0.446700 0.372144 H\n0.594581 0.446700 0.372144 H\n0.094581 0.553300 0.627856 H\n0.416353 0.653628 0.946620 H\n0.916353 0.346372 0.053380 H\n0.583647 0.346372 0.053380 H\n0.083647 0.653628 0.946620 H\n0.506757 0.676526 0.863105 H\n0.006757 0.323474 0.136895 H\n0.493243 0.323474 0.136895 H\n0.993243 0.676526 0.863105 H\n0.478509 0.676067 0.195559 H\n0.978509 0.323933 0.804441 H\n0.521491 0.323933 0.804441 H\n0.021491 0.676067 0.195559 H\n0.534503 0.862491 0.240348 H\n0.034503 0.137509 0.759652 H\n0.465497 0.137509 0.759652 H\n0.965497 0.862491 0.240348 H\n0.334987 0.000445 0.100025 H\n0.834987 0.999555 0.899975 H\n0.665013 0.999555 0.899975 H\n0.165013 0.000445 0.100025 H\n0.350744 0.202557 0.007566 H\n0.850744 0.797443 0.992434 H\n0.649256 0.797443 0.992434 H\n0.149256 0.202557 0.007566 H\n0.250000 0.547143 0.955085 C\n0.750000 0.452857 0.044915 C\n0.418870 0.364216 0.354488 C\n0.918870 0.635784 0.645512 C\n0.581130 0.635784 0.645512 C\n0.081130 0.364216 0.354488 C\n0.250000 0.726944 0.228457 O\n0.750000 0.273056 0.771543 O\n0.250000 0.171113 0.209664 O\n0.750000 0.828887 0.790336 O\n0.324640 0.509920 0.018335 O\n0.824640 0.490080 0.981665 O\n0.675360 0.490080 0.981665 O\n0.175360 0.509920 0.018335 O\n0.250000 0.612379 0.841869 O\n0.750000 0.387621 0.158131 O\n0.418619 0.432969 0.237067 O\n0.918619 0.567031 0.762933 O\n0.581381 0.567031 0.762933 O\n0.081381 0.432969 0.237067 O\n0.338829 0.360793 0.404074 O\n0.838829 0.639207 0.595926 O\n0.661171 0.639207 0.595926 O\n0.161171 0.360793 0.404074 O\n0.489914 0.304946 0.414182 O\n0.989914 0.695054 0.585818 O\n0.510086 0.695054 0.585818 O\n0.010086 0.304946 0.414182 O\n0.250000 0.906355 0.491330 O\n0.750000 0.093645 0.508670 O\n0.250000 0.049525 0.788151 O\n0.750000 0.950475 0.211849 O\n0.420577 0.077065 0.628027 O\n0.920577 0.922935 0.371973 O\n0.579423 0.922935 0.371973 O\n0.079423 0.077065 0.628027 O\n0.345364 0.492555 0.651519 O\n0.845364 0.507445 0.348481 O\n0.654636 0.507445 0.348481 O\n0.154636 0.492555 0.651519 O\n0.467825 0.745847 0.916214 O\n0.967825 0.254153 0.083786 O\n0.532175 0.254153 0.083786 O\n0.032175 0.745847 0.916214 O\n0.504252 0.816976 0.169512 O\n0.004252 0.183024 0.830488 O\n0.495748 0.183024 0.830488 O\n0.995748 0.816976 0.169512 O\n0.359730 0.050502 0.019284 O\n0.859730 0.949498 0.980716 O\n0.640270 0.949498 0.980716 O\n0.140270 0.050502 0.019284 O\n",
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"formula_full": "Ca2 Mg2 U2 H48 C6 O46",
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"energy": -656.75060175,
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{
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"structure_string": "Rb4 Ba4 Ta4 S16\n1.0\n7.115353 0.000000 0.000000\n0.000000 9.467714 0.000000\n0.000000 0.000000 12.643346\nRb Ba Ta S\n4 4 4 16\ndirect\n0.750000 0.362986 0.088400 Rb\n0.250000 0.137014 0.588400 Rb\n0.750000 0.862986 0.411600 Rb\n0.250000 0.637014 0.911600 Rb\n0.750000 0.020173 0.825204 Ba\n0.250000 0.479827 0.325204 Ba\n0.750000 0.520173 0.674796 Ba\n0.250000 0.979827 0.174796 Ba\n0.750000 0.269510 0.421242 Ta\n0.250000 0.230490 0.921242 Ta\n0.750000 0.769510 0.078758 Ta\n0.250000 0.730490 0.578758 Ta\n0.750000 0.194065 0.592931 S\n0.250000 0.305935 0.092931 S\n0.750000 0.694065 0.907069 S\n0.250000 0.805935 0.407069 S\n0.750000 0.010465 0.084530 S\n0.250000 0.489535 0.584530 S\n0.750000 0.510465 0.415470 S\n0.250000 0.989535 0.915470 S\n0.008305 0.184327 0.337450 S\n0.991695 0.315673 0.837450 S\n0.491695 0.684327 0.162550 S\n0.508305 0.815673 0.662550 S\n0.991695 0.815673 0.662550 S\n0.008305 0.684327 0.162550 S\n0.508305 0.315673 0.837450 S\n0.491695 0.184327 0.337450 S\n",
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"formula_full": "Rb4 Ba4 Ta4 S16",
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