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"results": [
{
"id": "mp-1209881",
"created_at": "2022-09-04T14:39:34.749777Z",
"structure_string": "Nb2 Tl2 Cl12\n1.0\n3.241990 6.171778 0.000000\n-3.241990 6.171778 0.000000\n0.000000 2.548801 12.250888\nNb Tl Cl\n2 2 12\ndirect\n0.500000 0.000000 0.500000 Nb\n0.000000 0.500000 0.000000 Nb\n0.881421 0.118579 0.750000 Tl\n0.118579 0.881421 0.250000 Tl\n0.462829 0.698864 0.603756 Cl\n0.537171 0.301136 0.396244 Cl\n0.301136 0.537171 0.896244 Cl\n0.698864 0.462829 0.103756 Cl\n0.370415 0.201414 0.659272 Cl\n0.629585 0.798586 0.340728 Cl\n0.798586 0.629585 0.840728 Cl\n0.201414 0.370415 0.159272 Cl\n0.795386 0.894717 0.040254 Cl\n0.204614 0.105283 0.959746 Cl\n0.105283 0.204614 0.459746 Cl\n0.894717 0.795386 0.540254 Cl\n",
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"formula_full": "Nb2 Tl2 Cl12",
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{
"id": "mp-699482",
"created_at": "2022-09-04T14:40:16.172908Z",
"structure_string": "Na4 H40 C2 O26\n1.0\n4.453496 6.392407 0.000000\n-4.453496 6.392407 0.000000\n0.000000 5.498758 11.343102\nNa H C O\n4 40 2 26\ndirect\n0.834064 0.897921 0.627855 Na\n0.897921 0.834064 0.127855 Na\n0.166601 0.096949 0.374067 Na\n0.096949 0.166601 0.874067 Na\n0.429572 0.937790 0.180347 H\n0.937790 0.429572 0.680347 H\n0.379681 0.162770 0.128520 H\n0.162770 0.379681 0.628520 H\n0.619438 0.846432 0.879120 H\n0.846432 0.619438 0.379120 H\n0.568214 0.067527 0.812352 H\n0.067527 0.568214 0.312352 H\n0.849895 0.303383 0.520477 H\n0.303383 0.849895 0.020477 H\n0.992581 0.213612 0.597686 H\n0.213612 0.992581 0.097686 H\n0.023183 0.769163 0.401898 H\n0.769163 0.023183 0.901898 H\n0.168047 0.701166 0.478629 H\n0.701166 0.168047 0.978629 H\n0.363994 0.405159 0.349103 H\n0.405159 0.363994 0.849103 H\n0.366726 0.388295 0.227213 H\n0.388295 0.366726 0.727213 H\n0.681626 0.596511 0.617200 H\n0.596511 0.681626 0.117200 H\n0.634099 0.587866 0.752637 H\n0.587866 0.634099 0.252637 H\n0.204542 0.664334 0.659542 H\n0.664334 0.204542 0.159542 H\n0.149463 0.808236 0.736351 H\n0.808236 0.149463 0.236351 H\n0.775801 0.342131 0.328241 H\n0.342131 0.775801 0.828241 H\n0.956667 0.363409 0.217302 H\n0.363409 0.956667 0.717302 H\n0.542546 0.811651 0.439709 H\n0.811651 0.542546 0.939709 H\n0.570187 0.003917 0.340949 H\n0.003917 0.570187 0.840949 H\n0.483840 0.193406 0.563445 H\n0.193406 0.483840 0.063445 H\n0.511830 0.015313 0.522210 H\n0.015313 0.511831 0.022210 H\n0.514621 0.502695 0.485584 C\n0.502695 0.514621 0.985584 C\n0.322160 0.054837 0.176278 O\n0.054837 0.322160 0.676278 O\n0.675444 0.952829 0.822522 O\n0.952829 0.675444 0.322522 O\n0.939792 0.183796 0.547031 O\n0.183796 0.939792 0.047031 O\n0.068731 0.809737 0.451794 O\n0.809737 0.068731 0.951794 O\n0.285978 0.386699 0.308507 O\n0.386699 0.285978 0.808507 O\n0.730938 0.609678 0.675868 O\n0.609678 0.730938 0.175868 O\n0.096331 0.731892 0.712383 O\n0.731892 0.096331 0.212383 O\n0.899256 0.269499 0.287088 O\n0.269499 0.899256 0.787088 O\n0.484005 0.949677 0.417733 O\n0.949677 0.484005 0.917733 O\n0.525029 0.054367 0.586213 O\n0.054367 0.525029 0.086213 O\n0.648616 0.557583 0.494107 O\n0.557583 0.648616 0.994107 O\n0.535740 0.456495 0.391768 O\n0.456495 0.535740 0.891768 O\n0.360014 0.493039 0.571998 O\n0.493039 0.360014 0.071998 O\n",
"nsites": 72,
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"elements": [
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"C",
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],
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"volume": 645.8435371705632,
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"formula_full": "Na4 H40 C2 O26",
"formula_reduced": "Na2H20CO13",
"formula_anonymous": "AB2C13D20",
"energy": -388.90421541,
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"updated_at": "2021-11-28T01:34:50.320000Z",
"spacegroup": 9
},
{
"id": "mp-760242",
"created_at": "2022-09-04T14:40:13.736496Z",
"structure_string": "Li2 V2 O2 F8\n1.0\n5.401869 0.000000 0.000000\n-2.149768 5.275661 0.000000\n-0.766886 -2.211969 6.633426\nLi V O F\n2 2 2 8\ndirect\n0.667562 0.310831 0.747282 Li\n0.332438 0.689169 0.252718 Li\n0.000000 0.000000 0.000000 V\n0.000000 0.000000 0.500000 V\n0.916624 0.018128 0.246747 O\n0.083376 0.981872 0.753253 O\n0.766105 0.151221 0.940815 F\n0.036693 0.690342 0.388215 F\n0.716508 0.663232 0.891326 F\n0.368984 0.189730 0.516913 F\n0.631016 0.810270 0.483087 F\n0.283492 0.336768 0.108674 F\n0.963307 0.309658 0.611785 F\n0.233895 0.848779 0.059185 F\n",
"nsites": 14,
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"elements": [
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"V",
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"F"
],
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"density_atomic": 0.07405752909824113,
"volume": 189.04222393685694,
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"formula_full": "Li2 V2 O2 F8",
"formula_reduced": "LiVOF4",
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"updated_at": "2021-11-28T01:34:55.699000Z",
"spacegroup": 2
},
{
"id": "mp-774074",
"created_at": "2022-09-04T14:42:08.714027Z",
"structure_string": "Na4 Sb8 O22\n1.0\n3.822496 9.874896 0.000000\n-3.822496 9.874896 0.000000\n0.000000 0.673496 7.237216\nNa Sb O\n4 8 22\ndirect\n0.990700 0.958059 0.780641 Na\n0.266400 0.261941 0.563392 Na\n0.738059 0.733600 0.436608 Na\n0.041941 0.009300 0.219359 Na\n0.427322 0.424194 0.113743 Sb\n0.431452 0.429529 0.592942 Sb\n0.587765 0.067640 0.931454 Sb\n0.070393 0.584558 0.932086 Sb\n0.415442 0.929607 0.067914 Sb\n0.932360 0.412235 0.068546 Sb\n0.570471 0.568548 0.407058 Sb\n0.575806 0.572678 0.886257 Sb\n0.479736 0.477046 0.840337 O\n0.672757 0.156645 0.062118 O\n0.159569 0.670568 0.061634 O\n0.381876 0.382059 0.364842 O\n0.562815 0.175631 0.680627 O\n0.176801 0.564679 0.682090 O\n0.335481 0.333053 0.009267 O\n0.848572 0.845792 0.848354 O\n0.972318 0.558482 0.164053 O\n0.560439 0.970629 0.164055 O\n0.029371 0.439561 0.835945 O\n0.441518 0.027682 0.835947 O\n0.154208 0.151428 0.151646 O\n0.666947 0.664519 0.990733 O\n0.435321 0.823199 0.317910 O\n0.824369 0.437185 0.319373 O\n0.617941 0.618124 0.635158 O\n0.843355 0.327243 0.937882 O\n0.329432 0.840431 0.938366 O\n0.522954 0.520264 0.159663 O\n0.675178 0.324822 0.500000 O\n0.326093 0.673907 0.500000 O\n",
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"formula_full": "Na4 Sb8 O22",
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},
{
"id": "mp-554839",
"created_at": "2022-09-04T14:41:08.053683Z",
"structure_string": "Mn4 Bi4 As4 O20\n1.0\n0.022144 -0.006791 7.010969\n3.556259 6.402109 2.894804\n-6.807176 6.465916 -0.520263\nMn Bi As O\n4 4 4 20\ndirect\n0.369700 0.847120 0.520089 Mn\n0.630300 0.152880 0.479911 Mn\n0.869700 0.347120 0.020089 Mn\n0.130300 0.652880 0.979911 Mn\n0.104589 0.423523 0.331713 Bi\n0.604589 0.923523 0.831713 Bi\n0.895411 0.576477 0.668287 Bi\n0.395411 0.076477 0.168287 Bi\n0.467174 0.413996 0.763596 As\n0.967174 0.913996 0.263596 As\n0.532826 0.586004 0.236404 As\n0.032826 0.086004 0.736404 As\n0.163789 0.382917 0.118213 O\n0.663789 0.882917 0.618213 O\n0.836211 0.617083 0.881787 O\n0.336211 0.117083 0.381787 O\n0.034600 0.257301 0.825815 O\n0.534600 0.757301 0.325815 O\n0.965400 0.742699 0.174185 O\n0.465400 0.242699 0.674185 O\n0.217335 0.556871 0.779647 O\n0.717335 0.056871 0.279647 O\n0.782665 0.443129 0.220353 O\n0.282665 0.943129 0.720353 O\n0.395682 0.696649 0.063697 O\n0.895682 0.196649 0.563697 O\n0.604318 0.303351 0.936303 O\n0.104318 0.803351 0.436303 O\n0.563572 0.562178 0.655761 O\n0.063572 0.062178 0.155761 O\n0.436428 0.437822 0.344239 O\n0.936428 0.937822 0.844239 O\n",
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"formula_full": "Mn4 Bi4 As4 O20",
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},
{
"id": "mp-556531",
"created_at": "2022-09-04T14:42:46.023049Z",
"structure_string": "Li8 Si16 B8 O48\n1.0\n13.255091 0.000000 0.000000\n0.000000 5.080369 0.000000\n0.000000 0.026731 13.479538\nLi Si B O\n8 16 8 48\ndirect\n0.329655 0.397068 0.537955 Li\n0.829655 0.602932 0.462045 Li\n0.055628 0.350692 0.709949 Li\n0.561003 0.159449 0.772873 Li\n0.842281 0.089819 0.972471 Li\n0.342281 0.910181 0.027529 Li\n0.061003 0.840551 0.227127 Li\n0.555628 0.649308 0.290051 Li\n0.627386 0.826333 0.976347 Si\n0.857322 0.938347 0.667155 Si\n0.269390 0.572313 0.227698 Si\n0.122596 0.758840 0.518922 Si\n0.767611 0.998978 0.269304 Si\n0.769390 0.427687 0.772302 Si\n0.034367 0.266253 0.417906 Si\n0.357877 0.495182 0.832273 Si\n0.038088 0.682699 0.917274 Si\n0.534367 0.733747 0.582094 Si\n0.127386 0.173667 0.023653 Si\n0.538088 0.317301 0.082726 Si\n0.622596 0.241160 0.481078 Si\n0.267611 0.001022 0.730696 Si\n0.857877 0.504818 0.167727 Si\n0.357322 0.061653 0.332845 Si\n0.831478 0.102358 0.462959 B\n0.563266 0.660630 0.787858 B\n0.832149 0.588989 0.961988 B\n0.331478 0.897642 0.537041 B\n0.063266 0.339370 0.212142 B\n0.060359 0.850707 0.713798 B\n0.560359 0.149293 0.286202 B\n0.332149 0.411011 0.038012 B\n0.615644 0.106252 0.033681 O\n0.277623 0.853768 0.285088 O\n0.829038 0.644875 0.706314 O\n0.916185 0.287162 0.449929 O\n0.422828 0.239316 0.050019 O\n0.416185 0.712838 0.550071 O\n0.796156 0.299267 0.238298 O\n0.744533 0.281578 0.476259 O\n0.318708 0.076531 0.623425 O\n0.777623 0.146232 0.714912 O\n0.840178 0.422819 0.052120 O\n0.068297 0.392356 0.958015 O\n0.649156 0.477462 0.782766 O\n0.095188 0.062106 0.490005 O\n0.571831 0.323512 0.374473 O\n0.748345 0.779973 0.965406 O\n0.312232 0.200750 0.814044 O\n0.476518 0.479258 0.801041 O\n0.976518 0.520742 0.198959 O\n0.551702 0.335078 0.202928 O\n0.149156 0.522538 0.217234 O\n0.818708 0.923469 0.376575 O\n0.579174 0.437170 0.566607 O\n0.812232 0.799250 0.185956 O\n0.071831 0.676488 0.625527 O\n0.922828 0.760684 0.949981 O\n0.970687 0.023882 0.703448 O\n0.073442 0.142626 0.132548 O\n0.568297 0.607644 0.041985 O\n0.248345 0.220027 0.034594 O\n0.244533 0.718422 0.523741 O\n0.346352 0.080079 0.453263 O\n0.079174 0.562830 0.433393 O\n0.595188 0.937894 0.509995 O\n0.115644 0.893748 0.966319 O\n0.329038 0.355125 0.293686 O\n0.145169 0.038156 0.724655 O\n0.573442 0.857374 0.867452 O\n0.551523 0.823837 0.696956 O\n0.051702 0.664922 0.797072 O\n0.846352 0.919921 0.546737 O\n0.822434 0.394396 0.881221 O\n0.340178 0.577181 0.947880 O\n0.296156 0.700733 0.761702 O\n0.645169 0.961844 0.275345 O\n0.322434 0.605604 0.118779 O\n0.470687 0.976118 0.296552 O\n0.051523 0.176163 0.303044 O\n",
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"volume": 907.7222445195702,
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"formula_full": "Li8 Si16 B8 O48",
"formula_reduced": "LiSi2BO6",
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},
{
"id": "mp-1649939",
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"structure_string": "Li4 Mn4 C8 O24\n1.0\n-1.820920 -0.000105 4.593303\n11.399786 0.000334 5.792888\n0.000271 7.915330 -0.000072\nLi Mn C O\n4 4 8 24\ndirect\n0.032816 0.303431 0.048392 Li\n0.534050 0.803395 0.048415 Li\n0.215812 0.446643 0.548556 Li\n0.717080 0.946592 0.548430 Li\n0.499293 0.506153 0.998915 Mn\n0.250648 0.744148 0.498808 Mn\n0.000738 0.005774 0.998410 Mn\n0.749776 0.244013 0.498032 Mn\n0.806794 0.061320 0.261061 C\n0.304855 0.561324 0.261843 C\n0.943270 0.188672 0.761059 C\n0.445201 0.688602 0.761646 C\n0.524194 0.318155 0.246133 C\n0.025366 0.817924 0.246225 C\n0.724600 0.432041 0.746331 C\n0.225645 0.931895 0.746144 C\n0.069381 0.039429 0.235842 O\n0.567577 0.539085 0.237041 O\n0.680722 0.210617 0.735622 O\n0.182549 0.710763 0.736602 O\n0.662345 0.057215 0.124126 O\n0.161153 0.557287 0.124495 O\n0.087824 0.192722 0.624135 O\n0.589062 0.692766 0.624424 O\n0.708187 0.081951 0.407228 O\n0.205090 0.581987 0.407801 O\n0.041766 0.168045 0.907244 O\n0.544583 0.668006 0.907775 O\n0.787065 0.289037 0.251476 O\n0.288217 0.788553 0.251329 O\n0.461770 0.461425 0.751473 O\n0.962804 0.961080 0.751533 O\n0.405386 0.315472 0.395227 O\n0.906711 0.815376 0.395439 O\n0.843271 0.434646 0.895522 O\n0.344622 0.934474 0.895216 O\n0.399170 0.344535 0.111269 O\n0.899788 0.844601 0.111671 O\n0.850111 0.405390 0.611753 O\n0.350706 0.905459 0.611314 O\n",
"nsites": 40,
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"elements": [
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"formula_full": "Li4 Mn4 C8 O24",
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"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -879.84589105,
"band_gap": 5.4398,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:40.433000Z",
"spacegroup": 61
},
{
"id": "mp-1234553",
"created_at": "2022-09-04T14:45:14.503601Z",
"structure_string": "Mg1 Zn3 Cu2 H14 S2 O18\n1.0\n5.537653 0.228213 0.356158\n0.198347 6.766381 -0.530462\n0.693032 -0.079452 10.707014\nMg Zn Cu H S O\n1 3 2 14 2 18\ndirect\n0.874973 0.752127 0.682357 Mg\n0.024367 0.027084 0.012853 Zn\n0.457496 0.733936 0.526743 Zn\n0.404821 0.232120 0.460899 Zn\n0.981559 0.018877 0.488471 Cu\n0.981558 0.390069 0.414089 Cu\n0.760165 0.358594 0.057089 H\n0.249647 0.665772 0.940991 H\n0.662742 0.253389 0.934234 H\n0.351538 0.752650 0.068669 H\n0.849199 0.655846 0.903687 H\n0.141306 0.345778 0.135238 H\n0.597033 0.790200 0.913062 H\n0.395251 0.215396 0.092334 H\n0.776925 0.120787 0.301258 H\n0.235984 0.904812 0.726435 H\n0.342904 0.902914 0.332899 H\n0.651197 0.087607 0.667668 H\n0.351774 0.531448 0.336371 H\n0.644044 0.458005 0.641938 H\n0.272710 0.299058 0.790354 S\n0.751267 0.713539 0.205118 S\n0.246076 0.298220 0.654011 O\n0.790245 0.700974 0.337654 O\n0.538990 0.294064 0.802466 O\n0.483489 0.706473 0.195050 O\n0.138588 0.474337 0.864986 O\n0.890227 0.548545 0.119357 O\n0.169419 0.114983 0.838355 O\n0.833021 0.908780 0.163661 O\n0.317699 0.952077 0.423026 O\n0.704609 0.971750 0.606987 O\n0.286783 0.509082 0.423189 O\n0.718490 0.550963 0.586598 O\n0.735186 0.227011 0.370030 O\n0.217347 0.778545 0.678432 O\n0.303806 0.788839 0.985161 O\n0.708410 0.229080 0.019756 O\n0.773424 0.777102 0.875523 O\n0.219069 0.209165 0.122996 O\n",
"nsites": 40,
"nelements": 6,
"elements": [
"Mg",
"Zn",
"Cu",
"H",
"S",
"O"
],
"chemical_system": "Cu-H-Mg-O-S-Zn",
"density": 2.9730253733860708,
"density_atomic": 0.10032285738379301,
"volume": 398.71272652230033,
"volume_molar": 6.002760404801695,
"formula_full": "Mg1 Zn3 Cu2 H14 S2 O18",
"formula_reduced": "MgZn3Cu2H14(SO9)2",
"formula_anonymous": "AB2C2D3E14F18",
"energy": -217.3546779,
"energy_per_atom": -5.4338669475,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -204.9886779,
"band_gap": 1.3081999999999998,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:56.314000Z",
"spacegroup": 1
}
]
}