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{
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"results": [
{
"id": "mp-735910",
"created_at": "2022-09-04T14:39:22.568500Z",
"structure_string": "K3 Li5 Al6 Si10 O30 F6\n1.0\n5.352626 0.000000 0.000000\n2.534470 4.827058 0.000000\n1.146739 0.173783 32.619550\nK Li Al Si O F\n3 5 6 10 30 6\ndirect\n0.639366 0.585514 0.292720 K\n0.500000 0.500000 0.000000 K\n0.360634 0.414486 0.707280 K\n0.500000 0.000000 0.500000 Li\n0.856278 0.826133 0.212379 Li\n0.219677 0.025914 0.195440 Li\n0.780323 0.974086 0.804560 Li\n0.143722 0.173867 0.787621 Li\n0.053884 0.714663 0.118788 Al\n0.161516 0.720578 0.511261 Al\n0.500807 0.534713 0.817029 Al\n0.838484 0.279422 0.488739 Al\n0.499193 0.465287 0.182971 Al\n0.946116 0.285337 0.881212 Al\n0.407641 0.890716 0.909643 Si\n0.702735 0.726942 0.742968 Si\n0.462199 0.742767 0.586559 Si\n0.192960 0.916213 0.413426 Si\n0.914019 0.897942 0.029673 Si\n0.297265 0.273058 0.257032 Si\n0.085981 0.102058 0.970327 Si\n0.807040 0.083787 0.586574 Si\n0.537801 0.257233 0.413441 Si\n0.592359 0.109284 0.090357 Si\n0.035919 0.578189 0.034733 O\n0.449266 0.733222 0.535532 O\n0.870282 0.089904 0.396800 O\n0.674273 0.846855 0.121090 O\n0.167980 0.733360 0.167811 O\n0.562398 0.068311 0.040072 O\n0.511644 0.805726 0.787841 O\n0.636883 0.411025 0.599648 O\n0.512991 0.870009 0.703131 O\n0.145178 0.946897 0.466466 O\n0.374434 0.079990 0.402059 O\n0.113157 0.610477 0.257596 O\n0.959235 0.011998 0.078815 O\n0.652225 0.601767 0.894531 O\n0.938324 0.834331 0.749545 O\n0.625566 0.920010 0.597941 O\n0.363117 0.588975 0.400352 O\n0.061676 0.165669 0.250455 O\n0.347775 0.398233 0.105469 O\n0.040765 0.988002 0.921185 O\n0.325727 0.153145 0.878910 O\n0.129718 0.910096 0.603200 O\n0.886843 0.389523 0.742404 O\n0.854822 0.053103 0.533534 O\n0.487009 0.129991 0.296869 O\n0.964081 0.421811 0.965267 O\n0.488356 0.194274 0.212159 O\n0.437602 0.931689 0.959928 O\n0.832020 0.266640 0.832189 O\n0.550734 0.266778 0.464468 O\n0.160088 0.419322 0.530368 F\n0.597861 0.665258 0.212852 F\n0.839912 0.580678 0.469632 F\n0.195000 0.698278 0.846587 F\n0.805000 0.301722 0.153413 F\n0.402139 0.334742 0.787148 F\n",
"nsites": 60,
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"elements": [
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"Li",
"Al",
"Si",
"O",
"F"
],
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"volume": 842.8055405072574,
"volume_molar": 8.459155997070978,
"formula_full": "K3 Li5 Al6 Si10 O30 F6",
"formula_reduced": "K3Li5Al6Si10(O5F)6",
"formula_anonymous": "A3B5C6D6E10F30",
"energy": -418.84028326,
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"band_gap": 0.0,
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"is_magnetic": true,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:34:29.079000Z",
"spacegroup": 2
},
{
"id": "mp-1234659",
"created_at": "2022-09-04T14:39:24.358160Z",
"structure_string": "Ba6 Mg1 Nb2 Ir1 Cl2 O12\n1.0\n5.995105 0.005124 -0.429826\n-2.993016 5.201432 0.429956\n-0.955763 0.548800 15.999914\nBa Mg Nb Ir Cl O\n6 1 2 1 2 12\ndirect\n0.283426 0.717138 0.376049 Ba\n0.384565 0.618087 0.770525 Ba\n0.683841 0.316634 0.639196 Ba\n0.728309 0.270779 0.895147 Ba\n0.402765 0.597632 0.014395 Ba\n0.584651 0.415662 0.237616 Ba\n0.191223 0.809046 0.176759 Mg\n0.056714 0.944868 0.812744 Nb\n0.904014 0.095955 0.177221 Nb\n0.037118 0.962981 0.012572 Ir\n0.668222 0.332471 0.432073 Cl\n0.321105 0.679989 0.573459 Cl\n0.225056 0.212862 0.912859 O\n0.349871 0.157658 0.747899 O\n0.088310 0.429249 0.229111 O\n0.847778 0.648858 0.748740 O\n0.863414 0.128638 0.762795 O\n0.834653 0.749951 0.117060 O\n0.082621 0.918314 0.272479 O\n0.249628 0.165897 0.117038 O\n0.791293 0.207149 0.076172 O\n0.789252 0.771958 0.913358 O\n0.570332 0.910187 0.229096 O\n0.238922 0.771369 0.880636 O\n",
"nsites": 24,
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"elements": [
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"Nb",
"Ir",
"Cl",
"O"
],
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"density": 4.982352199544469,
"density_atomic": 0.04835538393131598,
"volume": 496.3252909766908,
"volume_molar": 12.453919854206623,
"formula_full": "Ba6 Mg1 Nb2 Ir1 Cl2 O12",
"formula_reduced": "Ba6MgNb2Ir(ClO6)2",
"formula_anonymous": "ABC2D2E6F12",
"energy": -172.86798776,
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"updated_at": "2021-11-28T01:34:40.641000Z",
"spacegroup": 8
},
{
"id": "mp-1233344",
"created_at": "2022-09-04T14:39:20.097889Z",
"structure_string": "Sr2 Mg1 Zn2 Sn2 P4 O16\n1.0\n5.619459 0.612353 -1.092544\n-0.803706 7.745303 -2.621703\n0.008816 -0.302672 9.374442\nSr Mg Zn Sn P O\n2 1 2 2 4 16\ndirect\n0.168821 0.775387 0.051526 Sr\n0.831871 0.201075 0.994270 Sr\n0.205655 0.371846 0.841140 Mg\n0.844537 0.425207 0.428492 Zn\n0.025622 0.686276 0.437821 Zn\n0.592737 0.816303 0.556264 Sn\n0.421099 0.178315 0.452902 Sn\n0.364380 0.429380 0.225618 P\n0.654703 0.555929 0.762574 P\n0.775031 0.969957 0.260428 P\n0.211826 0.027298 0.774291 P\n0.900281 0.522409 0.850053 O\n0.624111 0.389248 0.207050 O\n0.653224 0.743238 0.758540 O\n0.004877 0.152846 0.748327 O\n0.450472 0.530508 0.839404 O\n0.230999 0.873560 0.619540 O\n0.783851 0.157759 0.391343 O\n0.168516 0.962929 0.901157 O\n0.258661 0.284342 0.267067 O\n0.829986 0.983219 0.111499 O\n0.208241 0.441120 0.074788 O\n0.350762 0.609172 0.359747 O\n0.617049 0.429633 0.589015 O\n0.517844 0.910819 0.245621 O\n0.963075 0.844734 0.306671 O\n0.437007 0.144158 0.819854 O\n",
"nsites": 27,
"nelements": 6,
"elements": [
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"Mg",
"Zn",
"Sn",
"P",
"O"
],
"chemical_system": "Mg-O-P-Sn-Sr-Zn",
"density": 3.8572807904596162,
"density_atomic": 0.06618194095805989,
"volume": 407.96627613430303,
"volume_molar": 9.099371630421487,
"formula_full": "Sr2 Mg1 Zn2 Sn2 P4 O16",
"formula_reduced": "Sr2MgZn2Sn2(PO4)4",
"formula_anonymous": "AB2C2D2E4F16",
"energy": -187.11545254,
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"updated_at": "2021-11-28T01:34:33.179000Z",
"spacegroup": 1
},
{
"id": "mp-1200245",
"created_at": "2022-09-04T14:39:25.058197Z",
"structure_string": "Hg2 H8 C4 S4 O16 F12\n1.0\n8.001978 0.000000 0.000000\n-0.905510 8.083997 0.000000\n-1.501507 -1.577504 9.989835\nHg H C S O F\n2 8 4 4 16 12\ndirect\n0.718561 0.737607 0.505560 Hg\n0.281439 0.262393 0.494440 Hg\n0.447623 0.757873 0.321339 H\n0.552377 0.242127 0.678661 H\n0.550055 0.943495 0.355548 H\n0.449945 0.056505 0.644452 H\n0.821785 0.524593 0.673756 H\n0.178215 0.475407 0.326244 H\n0.984988 0.658206 0.668173 H\n0.015012 0.341794 0.331827 H\n0.563826 0.292776 0.128342 C\n0.436174 0.707224 0.871658 C\n0.024234 0.842498 0.159767 C\n0.975766 0.157502 0.840233 C\n0.620459 0.299903 0.313950 S\n0.379541 0.700097 0.686050 S\n0.099636 0.791096 0.330297 S\n0.900364 0.208904 0.669703 S\n0.564542 0.822442 0.340302 O\n0.435458 0.177558 0.659698 O\n0.860331 0.645764 0.671549 O\n0.139669 0.354236 0.328451 O\n0.802343 0.291592 0.337475 O\n0.197657 0.708408 0.662525 O\n0.514047 0.153652 0.344048 O\n0.485953 0.846348 0.655952 O\n0.565898 0.457498 0.370036 O\n0.434102 0.542502 0.629964 O\n0.232240 0.681044 0.308223 O\n0.767760 0.318956 0.691777 O\n0.949232 0.700284 0.365403 O\n0.050768 0.299716 0.634597 O\n0.165927 0.952597 0.412221 O\n0.834073 0.047403 0.587779 O\n0.600600 0.149082 0.062950 F\n0.399400 0.850918 0.937050 F\n0.655503 0.423369 0.091212 F\n0.344497 0.576631 0.908788 F\n0.396169 0.302405 0.093712 F\n0.603831 0.697595 0.906288 F\n0.151417 0.936509 0.119134 F\n0.848583 0.063491 0.880866 F\n0.974126 0.701376 0.069965 F\n0.025874 0.298624 0.930035 F\n0.891239 0.930456 0.166464 F\n0.108761 0.069544 0.833536 F\n",
"nsites": 46,
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"elements": [
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"H",
"C",
"S",
"O",
"F"
],
"chemical_system": "C-F-H-Hg-O-S",
"density": 2.748243468258421,
"density_atomic": 0.07118295615433842,
"volume": 646.2221082847851,
"volume_molar": 8.460088039815084,
"formula_full": "Hg2 H8 C4 S4 O16 F12",
"formula_reduced": "HgH4C2S2(O4F3)2",
"formula_anonymous": "AB2C2D4E6F8",
"energy": -256.05348887,
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"updated_at": "2021-11-28T01:34:35.975000Z",
"spacegroup": 2
},
{
"id": "mp-728512",
"created_at": "2022-09-04T14:39:24.319749Z",
"structure_string": "Ca8 Ce4 Ti2 Si8 B8 O48\n1.0\n4.807800 0.000000 0.000000\n0.000000 10.367604 0.000000\n0.000000 7.135866 17.677973\nCa Ce Ti Si B O\n8 4 2 8 8 48\ndirect\n0.999892 0.337742 0.246544 Ca\n0.999892 0.662258 0.253456 Ca\n0.000108 0.662258 0.753456 Ca\n0.000108 0.337742 0.746544 Ca\n0.034928 0.070233 0.156063 Ca\n0.034928 0.929767 0.343937 Ca\n0.965072 0.929767 0.843937 Ca\n0.965072 0.070233 0.656063 Ca\n0.983754 0.344965 0.463933 Ce\n0.983754 0.655035 0.036067 Ce\n0.016246 0.655035 0.536067 Ce\n0.016246 0.344965 0.963933 Ce\n0.000000 0.000000 0.500000 Ti\n0.000000 0.000000 0.000000 Ti\n0.514616 0.645193 0.398231 Si\n0.514616 0.354807 0.101769 Si\n0.485384 0.354807 0.601769 Si\n0.485384 0.645193 0.898231 Si\n0.497515 0.836979 0.114393 Si\n0.497515 0.163021 0.385607 Si\n0.502485 0.163021 0.885607 Si\n0.502485 0.836979 0.614393 Si\n0.473630 0.450689 0.328441 B\n0.473630 0.549311 0.171559 B\n0.526370 0.549311 0.671559 B\n0.526370 0.450689 0.828441 B\n0.536282 0.866770 0.254451 B\n0.536282 0.133230 0.245549 B\n0.463718 0.133230 0.745549 B\n0.463718 0.866770 0.754451 B\n0.758986 0.438415 0.040960 O\n0.758986 0.561585 0.459040 O\n0.241014 0.561585 0.959040 O\n0.241014 0.438415 0.540960 O\n0.681596 0.243083 0.175672 O\n0.681596 0.756917 0.324328 O\n0.318404 0.756917 0.824328 O\n0.318404 0.243083 0.675672 O\n0.289892 0.722988 0.432528 O\n0.289892 0.277012 0.067472 O\n0.710108 0.277012 0.567472 O\n0.710108 0.722988 0.932528 O\n0.334166 0.537119 0.368362 O\n0.334166 0.462881 0.131638 O\n0.665834 0.462881 0.631638 O\n0.665834 0.537119 0.868362 O\n0.838129 0.142397 0.029691 O\n0.838129 0.857603 0.470309 O\n0.161871 0.857603 0.970309 O\n0.161871 0.142397 0.529691 O\n0.245128 0.143394 0.244877 O\n0.245128 0.856606 0.255123 O\n0.754872 0.856606 0.755123 O\n0.754872 0.143394 0.744877 O\n0.768425 0.443998 0.336459 O\n0.768425 0.556002 0.163541 O\n0.231575 0.556002 0.663541 O\n0.231575 0.443998 0.836459 O\n0.325785 0.310971 0.367537 O\n0.325785 0.689029 0.132463 O\n0.674215 0.689029 0.632463 O\n0.674215 0.310971 0.867537 O\n0.668583 0.838487 0.188698 O\n0.668583 0.161513 0.311302 O\n0.331417 0.161513 0.811302 O\n0.331417 0.838487 0.688698 O\n0.262298 0.043036 0.414066 O\n0.262298 0.956964 0.085934 O\n0.737702 0.956964 0.585934 O\n0.737702 0.043036 0.914066 O\n0.749353 0.157814 0.443730 O\n0.749353 0.842186 0.056270 O\n0.250647 0.842186 0.556270 O\n0.250647 0.157814 0.943730 O\n0.661842 0.000000 0.250000 O\n0.338158 0.000000 0.750000 O\n0.362388 0.500000 0.250000 O\n0.637612 0.500000 0.750000 O\n",
"nsites": 78,
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"elements": [
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"Si",
"B",
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],
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"density": 3.8744280199219263,
"density_atomic": 0.08851917196189141,
"volume": 881.1650433600979,
"volume_molar": 6.803205030648735,
"formula_full": "Ca8 Ce4 Ti2 Si8 B8 O48",
"formula_reduced": "Ca4Ce2TiSi4(BO6)4",
"formula_anonymous": "AB2C4D4E4F24",
"energy": -651.81071182,
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"updated_at": "2021-11-28T01:34:27.888000Z",
"spacegroup": 13
},
{
"id": "mp-1667394",
"created_at": "2022-09-04T14:39:24.806710Z",
"structure_string": "Na4 Li8 Mn4 P4 C4 O28\n1.0\n0.094796 -0.028335 5.104584\n17.500166 1.097660 0.376168\n0.426148 6.770046 -0.043360\nNa Li Mn P C O\n4 8 4 4 4 28\ndirect\n0.249947 0.119317 0.524741 Na\n0.249787 0.619272 0.524706 Na\n0.750053 0.380732 0.475213 Na\n0.750247 0.880730 0.475124 Na\n0.732336 0.044776 0.178853 Li\n0.732337 0.544768 0.178812 Li\n0.267644 0.455230 0.821139 Li\n0.267762 0.955203 0.821076 Li\n0.226989 0.147045 0.068177 Li\n0.226846 0.646964 0.067964 Li\n0.773117 0.352987 0.931742 Li\n0.773254 0.852975 0.931894 Li\n0.778871 0.676526 0.771906 Mn\n0.221550 0.823567 0.228491 Mn\n0.779079 0.176398 0.772384 Mn\n0.220350 0.323472 0.227878 Mn\n0.719155 0.207836 0.254305 P\n0.719148 0.707792 0.254211 P\n0.280857 0.292188 0.745690 P\n0.280895 0.792196 0.745772 P\n0.732967 0.017302 0.767796 C\n0.732783 0.517300 0.767950 C\n0.267059 0.482682 0.232180 C\n0.267020 0.982724 0.232151 C\n0.349727 0.051004 0.245856 O\n0.349668 0.551055 0.245864 O\n0.650190 0.448997 0.754156 O\n0.650358 0.948957 0.754082 O\n0.978789 0.032402 0.763808 O\n0.978673 0.532417 0.764293 O\n0.021301 0.467586 0.236179 O\n0.021134 0.967589 0.236135 O\n0.557985 0.072258 0.789777 O\n0.557848 0.572305 0.789563 O\n0.441873 0.427695 0.210249 O\n0.441984 0.927724 0.210181 O\n0.826706 0.155148 0.100016 O\n0.826774 0.655140 0.099989 O\n0.173277 0.344827 0.900020 O\n0.173223 0.844815 0.900077 O\n0.810972 0.170039 0.461405 O\n0.810851 0.670003 0.461401 O\n0.189062 0.330020 0.538564 O\n0.189223 0.829996 0.538577 O\n0.412887 0.213218 0.239430 O\n0.412899 0.713125 0.239117 O\n0.587140 0.286806 0.760632 O\n0.587148 0.786895 0.760828 O\n0.183067 0.208817 0.791742 O\n0.183117 0.708843 0.791537 O\n0.817098 0.291166 0.208078 O\n0.816974 0.791169 0.208289 O\n",
"nsites": 52,
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],
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"density_atomic": 0.0863621369229314,
"volume": 602.1157170578608,
"volume_molar": 6.973126157559174,
"formula_full": "Na4 Li8 Mn4 P4 C4 O28",
"formula_reduced": "NaLi2MnPCO7",
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},
{
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