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{
"count": 146323,
"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-nelements&page=20",
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"results": [
{
"id": "mp-561052",
"created_at": "2022-09-04T14:42:15.516934Z",
"structure_string": "Ba4 Na2 Ca1 Ti3 Si4 S2 O26\n1.0\n-5.497234 0.000000 0.000000\n-0.002657 -7.210024 0.000000\n1.245490 2.301322 14.772664\nBa Na Ca Ti Si S O\n4 2 1 3 4 2 26\ndirect\n0.416179 0.169468 0.617473 Ba\n0.932294 0.706787 0.704955 Ba\n0.002606 0.994401 0.018150 Ba\n0.482479 0.457452 0.930402 Ba\n0.709112 0.578522 0.318152 Na\n0.208217 0.315742 0.318086 Na\n0.210605 0.857425 0.317630 Ca\n0.391082 0.644048 0.519268 Ti\n0.710249 0.095316 0.318299 Ti\n0.026790 0.520378 0.116318 Ti\n0.531292 0.804346 0.126613 Si\n0.887308 0.358320 0.508241 Si\n0.531298 0.240441 0.129394 Si\n0.887465 0.923059 0.507355 Si\n0.950076 0.283228 0.793447 S\n0.461404 0.881311 0.841305 S\n0.900309 0.153719 0.549091 O\n0.936710 0.083555 0.753609 O\n0.468425 0.081652 0.880003 O\n0.143865 0.467302 0.553949 O\n0.048808 0.562321 0.230656 O\n0.763820 0.695424 0.078901 O\n0.275175 0.321504 0.084451 O\n0.144472 0.843162 0.553020 O\n0.655992 0.841534 0.553955 O\n0.869962 0.323717 0.399100 O\n0.974034 0.309932 0.894960 O\n0.722989 0.380784 0.763210 O\n0.763807 0.321778 0.083268 O\n0.247694 0.786018 0.872451 O\n0.452639 0.093995 0.390325 O\n0.873449 0.889420 0.398610 O\n0.690357 0.787761 0.872579 O\n0.438248 0.852355 0.739782 O\n0.368325 0.612374 0.404910 O\n0.549326 0.273016 0.238451 O\n0.273290 0.696481 0.080150 O\n0.967717 0.049975 0.246095 O\n0.545936 0.837307 0.235423 O\n0.165371 0.376342 0.762345 O\n0.653073 0.466872 0.554783 O\n0.518550 0.010354 0.086730 O\n",
"nsites": 42,
"nelements": 7,
"elements": [
"Ba",
"Na",
"Ca",
"Ti",
"Si",
"S",
"O"
],
"chemical_system": "Ba-Ca-Na-O-S-Si-Ti",
"density": 3.8893833652206826,
"density_atomic": 0.07173143781314269,
"volume": 585.5173307610004,
"volume_molar": 8.395399483957672,
"formula_full": "Ba4 Na2 Ca1 Ti3 Si4 S2 O26",
"formula_reduced": "Ba4Na2CaTi3Si4(SO13)2",
"formula_anonymous": "AB2C2D3E4F4G26",
"energy": -325.84341573,
"energy_per_atom": -7.758176565,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -307.98141573,
"band_gap": 2.0728000000000004,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0005582,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:43.656000Z",
"spacegroup": 1
},
{
"id": "mp-1223617",
"created_at": "2022-09-04T14:41:07.449997Z",
"structure_string": "K4 Mg8 Al4 Fe4 Si12 H8 O48\n1.0\n5.292368 0.002345 -0.962987\n0.005840 -18.629082 0.074575\n-0.064172 0.042674 -10.694791\nK Mg Al Fe Si H O\n4 8 4 4 12 8 48\ndirect\n0.994240 0.248771 0.024075 K\n0.494426 0.498717 0.024215 K\n0.994339 0.749266 0.024148 K\n0.494273 0.999249 0.024027 K\n0.504152 0.084419 0.494840 Mg\n0.004208 0.334232 0.494863 Mg\n0.504010 0.584318 0.494760 Mg\n0.004137 0.834496 0.494776 Mg\n0.003509 0.166235 0.495111 Mg\n0.503612 0.416235 0.495024 Mg\n0.003412 0.666365 0.495099 Mg\n0.503465 0.916386 0.495121 Mg\n0.424689 0.166337 0.233346 Al\n0.924891 0.416253 0.233347 Al\n0.424769 0.666394 0.233378 Al\n0.924722 0.916460 0.233301 Al\n0.995432 0.499113 0.493626 Fe\n0.495441 0.749286 0.493714 Fe\n0.495730 0.249154 0.493721 Fe\n0.995560 0.999262 0.493668 Fe\n0.925872 0.083912 0.229189 Si\n0.426042 0.333787 0.229186 Si\n0.925962 0.583853 0.229279 Si\n0.425909 0.833964 0.229235 Si\n0.076939 0.083212 0.762981 Si\n0.576860 0.333168 0.762923 Si\n0.076807 0.583190 0.762892 Si\n0.577004 0.833253 0.762934 Si\n0.579270 0.165724 0.763012 Si\n0.079207 0.415690 0.762903 Si\n0.579182 0.665751 0.762934 Si\n0.079321 0.915789 0.763014 Si\n0.391880 0.001257 0.310939 H\n0.891854 0.251046 0.310914 H\n0.392240 0.500972 0.310789 H\n0.891908 0.751205 0.310989 H\n0.605579 0.001695 0.692858 H\n0.105579 0.251536 0.692872 H\n0.605462 0.501664 0.692696 H\n0.105867 0.751791 0.692735 H\n0.874527 0.250062 0.402464 O\n0.374624 0.500044 0.402339 O\n0.874406 0.750255 0.402529 O\n0.374416 0.000244 0.402489 O\n0.617279 0.001487 0.601656 O\n0.117309 0.251319 0.601666 O\n0.617174 0.501376 0.601512 O\n0.117242 0.751522 0.601564 O\n0.365084 0.164649 0.400306 O\n0.865408 0.414531 0.400336 O\n0.365114 0.664685 0.400380 O\n0.865001 0.914751 0.400284 O\n0.868270 0.086435 0.386988 O\n0.368387 0.336292 0.386991 O\n0.868416 0.586405 0.387140 O\n0.368370 0.836550 0.387064 O\n0.126927 0.084545 0.609920 O\n0.626926 0.334459 0.609873 O\n0.126752 0.584519 0.609826 O\n0.626970 0.834656 0.609873 O\n0.637136 0.163154 0.610313 O\n0.137076 0.413082 0.610213 O\n0.637038 0.663196 0.610230 O\n0.137145 0.913275 0.610310 O\n0.019207 0.003296 0.177426 O\n0.519302 0.253139 0.177425 O\n0.018904 0.503164 0.177648 O\n0.518843 0.753301 0.177617 O\n0.553288 0.249682 0.819238 O\n0.053282 0.499679 0.819106 O\n0.553326 0.749741 0.819159 O\n0.053320 0.999739 0.819320 O\n0.149023 0.141545 0.173664 O\n0.649273 0.391380 0.173703 O\n0.149166 0.641455 0.173745 O\n0.649107 0.891581 0.173626 O\n0.668725 0.104781 0.173530 O\n0.168999 0.354713 0.173494 O\n0.668841 0.604796 0.173692 O\n0.168806 0.854893 0.173600 O\n0.309598 0.123899 0.821018 O\n0.809469 0.373896 0.820927 O\n0.309433 0.623931 0.820904 O\n0.809682 0.873927 0.821014 O\n0.808962 0.125644 0.823648 O\n0.308846 0.375593 0.823561 O\n0.808818 0.625629 0.823588 O\n0.309020 0.875692 0.823644 O\n",
"nsites": 88,
"nelements": 7,
"elements": [
"K",
"Mg",
"Al",
"Fe",
"Si",
"H",
"O"
],
"chemical_system": "Al-Fe-H-K-Mg-O-Si",
"density": 2.8241075505026427,
"density_atomic": 0.08336849260558984,
"volume": 1055.554649600317,
"volume_molar": 7.223521227006348,
"formula_full": "K4 Mg8 Al4 Fe4 Si12 H8 O48",
"formula_reduced": "KMg2AlFeSi3(HO6)2",
"formula_anonymous": "ABCD2E2F3G12",
"energy": -643.29871887,
"energy_per_atom": -7.3102127144318185,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -601.29871887,
"band_gap": 3.0954,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.81e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:11.579000Z",
"spacegroup": 1
},
{
"id": "mp-542553",
"created_at": "2022-09-04T14:43:08.714130Z",
"structure_string": "Cu6 As8 H36 C16 Br6 N4 O8\n1.0\n9.101670 6.092412 0.000000\n-9.101670 6.092412 0.000000\n0.000000 2.860913 10.913001\nCu As H C Br N O\n6 8 36 16 6 4 8\ndirect\n0.877907 0.122093 0.250000 Cu\n0.122093 0.877907 0.750000 Cu\n0.153283 0.457049 0.241702 Cu\n0.542951 0.846717 0.258298 Cu\n0.846717 0.542951 0.758298 Cu\n0.457049 0.153283 0.741702 Cu\n0.880138 0.253358 0.062222 As\n0.746642 0.119862 0.437778 As\n0.119862 0.746642 0.937778 As\n0.253358 0.880138 0.562222 As\n0.178493 0.483357 0.028198 As\n0.516643 0.821507 0.471802 As\n0.821507 0.516643 0.971802 As\n0.483357 0.178493 0.528198 As\n0.708424 0.123865 0.948138 H\n0.876135 0.291576 0.551862 H\n0.291576 0.876135 0.051862 H\n0.123865 0.708424 0.448138 H\n0.854796 0.252787 0.843379 H\n0.747213 0.145204 0.656621 H\n0.145204 0.747213 0.156621 H\n0.252787 0.854796 0.343379 H\n0.861141 0.097425 0.914495 H\n0.902575 0.138859 0.585505 H\n0.138859 0.902575 0.085505 H\n0.097425 0.861141 0.414495 H\n0.415276 0.497126 0.959117 H\n0.502874 0.584724 0.540883 H\n0.584724 0.502874 0.040883 H\n0.497126 0.415276 0.459117 H\n0.288758 0.337886 0.950154 H\n0.662114 0.711242 0.549846 H\n0.711242 0.662114 0.049846 H\n0.337886 0.288758 0.450154 H\n0.328224 0.485482 0.834545 H\n0.514518 0.671776 0.665455 H\n0.671776 0.514518 0.165455 H\n0.485482 0.328224 0.334545 H\n0.833505 0.607469 0.483188 H\n0.392531 0.166495 0.016812 H\n0.166495 0.392531 0.516812 H\n0.607469 0.833505 0.983188 H\n0.826469 0.655601 0.326236 H\n0.344399 0.173531 0.173764 H\n0.173531 0.344399 0.673764 H\n0.655601 0.826469 0.826236 H\n0.724399 0.486534 0.412273 H\n0.513466 0.275601 0.087727 H\n0.275601 0.513466 0.587727 H\n0.486534 0.724399 0.912273 H\n0.818934 0.172246 0.925845 C\n0.827754 0.181066 0.574155 C\n0.181066 0.827754 0.074155 C\n0.172246 0.818934 0.425845 C\n0.319211 0.447506 0.931880 C\n0.552494 0.680789 0.568120 C\n0.680789 0.552494 0.068120 C\n0.447506 0.319211 0.431880 C\n0.928376 0.530369 0.358153 C\n0.469631 0.071624 0.141847 C\n0.071624 0.469631 0.641847 C\n0.530369 0.928376 0.858153 C\n0.822535 0.572817 0.396772 C\n0.427183 0.177465 0.103228 C\n0.177465 0.427183 0.603228 C\n0.572817 0.822535 0.896772 C\n0.393218 0.606782 0.250000 Br\n0.606782 0.393218 0.750000 Br\n0.108630 0.211294 0.292008 Br\n0.788706 0.891370 0.207992 Br\n0.891370 0.788706 0.707992 Br\n0.211294 0.108630 0.792008 Br\n0.014820 0.496925 0.327305 N\n0.503075 0.985180 0.172695 N\n0.985180 0.503075 0.672695 N\n0.496925 0.014820 0.827305 N\n0.784741 0.357565 0.077248 O\n0.642435 0.215259 0.422752 O\n0.215259 0.642435 0.922752 O\n0.357565 0.784741 0.577248 O\n0.041028 0.373720 0.965361 O\n0.626280 0.958972 0.534639 O\n0.958972 0.626280 0.034639 O\n0.373720 0.041028 0.465361 O\n",
"nsites": 84,
"nelements": 7,
"elements": [
"Cu",
"As",
"H",
"C",
"Br",
"N",
"O"
],
"chemical_system": "As-Br-C-Cu-H-N-O",
"density": 2.569202916478781,
"density_atomic": 0.06940563713249744,
"volume": 1210.2763330252483,
"volume_molar": 8.676731471398432,
"formula_full": "Cu6 As8 H36 C16 Br6 N4 O8",
"formula_reduced": "Cu3As4H18C8Br3(NO2)2",
"formula_anonymous": "A2B3C3D4E4F8G18",
"energy": -449.696832,
"energy_per_atom": -5.353533714285714,
"energy_above_hull": null,
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"energy_uncorrected": -439.552832,
"band_gap": 2.8057000000000003,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0024197,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:00.632000Z",
"spacegroup": 15
},
{
"id": "mp-560359",
"created_at": "2022-09-04T14:43:16.610064Z",
"structure_string": "Sb2 Te14 S2 Xe2 Cl2 O18 F72\n1.0\n10.573695 0.000000 0.000000\n-2.978974 10.441969 0.000000\n-2.464395 -3.387639 17.834545\nSb Te S Xe Cl O F\n2 14 2 2 2 18 72\ndirect\n0.500000 0.000000 0.000000 Sb\n0.000000 0.500000 0.500000 Sb\n0.294747 0.985438 0.144100 Te\n0.705253 0.014562 0.855900 Te\n0.364420 0.129850 0.602512 Te\n0.767434 0.960415 0.138099 Te\n0.627072 0.353538 0.058441 Te\n0.662350 0.373172 0.391488 Te\n0.895566 0.261240 0.618045 Te\n0.104434 0.738760 0.381955 Te\n0.232566 0.039585 0.861901 Te\n0.372928 0.646462 0.941559 Te\n0.337650 0.626828 0.608512 Te\n0.635580 0.870150 0.397488 Te\n0.871336 0.710888 0.622970 Te\n0.128664 0.289112 0.377030 Te\n0.143367 0.456640 0.131352 S\n0.856633 0.543360 0.868648 S\n0.536895 0.373824 0.754137 Xe\n0.463105 0.626176 0.245863 Xe\n0.096558 0.320833 0.040810 Cl\n0.903442 0.679167 0.959190 Cl\n0.873591 0.423799 0.883456 O\n0.360886 0.234851 0.699525 O\n0.676256 0.990664 0.050023 O\n0.903353 0.627437 0.532339 O\n0.126409 0.576201 0.116544 O\n0.828566 0.371007 0.443636 O\n0.171434 0.628993 0.556364 O\n0.730770 0.549268 0.827094 O\n0.269230 0.450732 0.172906 O\n0.020028 0.576829 0.407085 O\n0.979972 0.423171 0.592915 O\n0.587388 0.188152 0.997897 O\n0.555086 0.956210 0.902337 O\n0.639114 0.765149 0.300475 O\n0.096647 0.372563 0.467661 O\n0.323744 0.009336 0.949977 O\n0.444914 0.043790 0.097663 O\n0.412612 0.811848 0.002103 O\n0.942447 0.742813 0.328184 F\n0.448326 0.333355 0.068710 F\n0.319310 0.957693 0.796622 F\n0.133182 0.070915 0.777946 F\n0.057553 0.257187 0.671816 F\n0.462808 0.280603 0.573288 F\n0.602898 0.911682 0.765748 F\n0.833115 0.794229 0.710524 F\n0.139082 0.125866 0.921049 F\n0.767066 0.553650 0.644544 F\n0.387360 0.549342 0.523398 F\n0.204481 0.156547 0.563061 F\n0.230808 0.123646 0.122403 F\n0.190718 0.609025 0.947839 F\n0.022641 0.695286 0.683024 F\n0.866818 0.929085 0.222054 F\n0.420142 0.791840 0.589199 F\n0.332281 0.476458 0.886402 F\n0.864608 0.349672 0.707095 F\n0.860918 0.874134 0.078951 F\n0.902283 0.117609 0.145672 F\n0.034695 0.393736 0.176276 F\n0.360674 0.201247 0.865194 F\n0.303203 0.705072 0.698302 F\n0.274966 0.743211 0.429292 F\n0.282674 0.267446 0.430077 F\n0.366638 0.030873 0.511719 F\n0.633362 0.969127 0.488281 F\n0.496424 0.368604 0.336789 F\n0.166885 0.205771 0.289476 F\n0.696797 0.294928 0.301698 F\n0.551674 0.666645 0.931290 F\n0.639326 0.798753 0.134806 F\n0.232934 0.446350 0.355456 F\n0.717326 0.732554 0.569923 F\n0.918890 0.160460 0.531913 F\n0.397102 0.088318 0.234252 F\n0.475993 0.897306 0.355239 F\n0.097717 0.882391 0.854328 F\n0.725034 0.256789 0.570708 F\n0.398543 0.576197 0.028652 F\n0.680690 0.042307 0.203378 F\n0.818112 0.122941 0.942861 F\n0.667719 0.523542 0.113598 F\n0.266380 0.983578 0.634696 F\n0.847632 0.066842 0.805624 F\n0.349562 0.842782 0.168611 F\n0.769192 0.876354 0.877597 F\n0.965305 0.606264 0.823724 F\n0.135392 0.650328 0.292905 F\n0.612640 0.450658 0.476602 F\n0.181888 0.877059 0.057139 F\n0.537192 0.719397 0.426712 F\n0.661960 0.299087 0.149528 F\n0.579858 0.208160 0.410801 F\n0.650438 0.157218 0.831389 F\n0.029924 0.125082 0.390675 F\n0.271949 0.461386 0.633508 F\n0.977359 0.304714 0.316976 F\n0.081110 0.839540 0.468087 F\n0.809282 0.390975 0.052161 F\n0.524007 0.102694 0.644761 F\n0.733620 0.016422 0.365304 F\n0.728051 0.538614 0.366492 F\n0.186792 0.894740 0.352137 F\n0.813208 0.105260 0.647863 F\n0.601457 0.423803 0.971348 F\n0.338040 0.700913 0.850472 F\n0.152368 0.933158 0.194376 F\n0.795519 0.843453 0.436939 F\n0.970076 0.874918 0.609325 F\n0.503576 0.631396 0.663211 F\n",
"nsites": 112,
"nelements": 7,
"elements": [
"Sb",
"Te",
"S",
"Xe",
"Cl",
"O",
"F"
],
"chemical_system": "Cl-F-O-S-Sb-Te-Xe",
"density": 3.443511483641424,
"density_atomic": 0.056878326539090314,
"volume": 1969.1155984173806,
"volume_molar": 10.587760094983123,
"formula_full": "Sb2 Te14 S2 Xe2 Cl2 O18 F72",
"formula_reduced": "SbTe7SXeCl(OF4)9",
"formula_anonymous": "ABCDE7F9G36",
"energy": -524.20528033,
"energy_per_atom": -4.680404288660715,
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"energy_uncorrected": -478.57528033,
"band_gap": 1.5847000000000002,
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"updated_at": "2021-11-28T01:36:02.051000Z",
"spacegroup": 2
},
{
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{
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{
"id": "mp-1200564",
"created_at": "2022-09-04T14:46:56.095422Z",
"structure_string": "Zn2 Si6 Ge2 H70 C26 Br2 O2\n1.0\n10.114176 0.000000 0.000000\n-1.386504 10.934594 0.000000\n-3.729695 -1.026150 13.277225\nZn Si Ge H C Br O\n2 6 2 70 26 2 2\ndirect\n0.904200 0.868519 0.910908 Zn\n0.095800 0.131481 0.089092 Zn\n0.089628 0.725535 0.733489 Si\n0.910372 0.274465 0.266511 Si\n0.730387 0.552708 0.738862 Si\n0.269613 0.447292 0.261138 Si\n0.746519 0.872888 0.619091 Si\n0.253481 0.127112 0.380909 Si\n0.863295 0.752590 0.748873 Ge\n0.136705 0.247410 0.251127 Ge\n0.226405 0.907231 0.848113 H\n0.773595 0.092769 0.151887 H\n0.317508 0.852820 0.764906 H\n0.682492 0.147180 0.235094 H\n0.184149 0.944395 0.720077 H\n0.815851 0.055605 0.279923 H\n0.734416 0.469835 0.567063 H\n0.265584 0.530165 0.432937 H\n0.870089 0.422626 0.662580 H\n0.129911 0.577374 0.337420 H\n0.696659 0.351609 0.643567 H\n0.303341 0.648391 0.356433 H\n0.602353 0.917611 0.955739 H\n0.397647 0.082389 0.044261 H\n0.560696 0.761589 0.905655 H\n0.439304 0.238411 0.094345 H\n0.174084 0.635275 0.898929 H\n0.825916 0.364725 0.101071 H\n0.106070 0.516885 0.799833 H\n0.893930 0.483115 0.200167 H\n0.272134 0.602633 0.813956 H\n0.727866 0.397367 0.186044 H\n0.620395 0.625177 0.125280 H\n0.379605 0.374823 0.874720 H\n0.655482 0.754018 0.213093 H\n0.344518 0.245982 0.786907 H\n0.846995 0.687476 0.111082 H\n0.153005 0.312524 0.888918 H\n0.853206 0.838985 0.163482 H\n0.146794 0.161015 0.836518 H\n0.624163 0.704704 0.483650 H\n0.375837 0.295296 0.516350 H\n0.643262 0.850390 0.434013 H\n0.356738 0.149610 0.565987 H\n0.786838 0.767393 0.467254 H\n0.213162 0.232607 0.532746 H\n0.504541 0.596584 0.625749 H\n0.495459 0.403416 0.374251 H\n0.481698 0.466696 0.694773 H\n0.518302 0.533304 0.305227 H\n0.506450 0.617637 0.754212 H\n0.493550 0.382363 0.245788 H\n0.882848 0.471129 0.889734 H\n0.117152 0.528871 0.110266 H\n0.747663 0.537355 0.922386 H\n0.252337 0.462645 0.077614 H\n0.711753 0.390219 0.854371 H\n0.288247 0.609781 0.145629 H\n0.508006 0.835354 0.644701 H\n0.491994 0.164646 0.355299 H\n0.606195 0.971558 0.715902 H\n0.393805 0.028442 0.284098 H\n0.534074 0.971985 0.583836 H\n0.465926 0.028015 0.416164 H\n0.519262 0.872108 0.096071 H\n0.480738 0.127892 0.903929 H\n0.442168 0.729042 0.030724 H\n0.557832 0.270958 0.969276 H\n0.049237 0.738652 0.547182 H\n0.950763 0.261348 0.452818 H\n0.196464 0.666472 0.600563 H\n0.803536 0.333528 0.399437 H\n0.027270 0.582611 0.575867 H\n0.972730 0.417389 0.424133 H\n0.953774 0.004830 0.593724 H\n0.046226 0.995170 0.406276 H\n0.799107 0.072339 0.553028 H\n0.200893 0.927661 0.446972 H\n0.886554 0.078850 0.683687 H\n0.113446 0.921150 0.316313 H\n0.215449 0.872270 0.770405 C\n0.784551 0.127730 0.229595 C\n0.761659 0.439739 0.643763 C\n0.238341 0.560261 0.356237 C\n0.607845 0.822021 0.975199 C\n0.392155 0.177979 0.024801 C\n0.166653 0.608670 0.820071 C\n0.833347 0.391330 0.179929 C\n0.648668 0.725569 0.134618 C\n0.351332 0.274431 0.865382 C\n0.786488 0.764032 0.110933 C\n0.213512 0.235968 0.889067 C\n0.695637 0.790024 0.489133 C\n0.304363 0.209976 0.510867 C\n0.537787 0.560164 0.699881 C\n0.462213 0.439836 0.300119 C\n0.772598 0.482116 0.863559 C\n0.227402 0.517884 0.136441 C\n0.583156 0.916039 0.643954 C\n0.416844 0.083961 0.356046 C\n0.541438 0.789154 0.059774 C\n0.458562 0.210846 0.940226 C\n0.088989 0.673083 0.601650 C\n0.911011 0.326917 0.398350 C\n0.858424 0.020985 0.612523 C\n0.141576 0.979015 0.387477 C\n0.878732 0.097384 0.938568 Br\n0.121268 0.902616 0.061432 Br\n0.753057 0.805369 0.009547 O\n0.246943 0.194631 0.990453 O\n",
"nsites": 110,
"nelements": 7,
"elements": [
"Zn",
"Si",
"Ge",
"H",
"C",
"Br",
"O"
],
"chemical_system": "Br-C-Ge-H-O-Si-Zn",
"density": 1.1526304818312592,
"density_atomic": 0.07491213956235893,
"volume": 1468.3868414735769,
"volume_molar": 8.038938408623352,
"formula_full": "Zn2 Si6 Ge2 H70 C26 Br2 O2",
"formula_reduced": "ZnSi3GeH35C13BrO",
"formula_anonymous": "ABCDE3F13G35",
"energy": -560.74061595,
"energy_per_atom": -5.097641963181818,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -559.36661595,
"band_gap": 3.4324000000000003,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003413,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:48.912000Z",
"spacegroup": 2
},
{
"id": "mp-510635",
"created_at": "2022-09-04T14:39:18.078520Z",
"structure_string": "K2 Na4 Li2 Ti4 Fe4 Si16 O48\n1.0\n6.404942 8.293112 0.000000\n-6.404942 8.293112 0.000000\n0.000000 4.328299 9.125070\nK Na Li Ti Fe Si O\n2 4 2 4 4 16 48\ndirect\n0.584019 0.418172 0.254871 K\n0.418172 0.584019 0.754871 K\n0.534903 0.938247 0.311954 Na\n0.938247 0.534903 0.811954 Na\n0.463021 0.058922 0.710547 Na\n0.058922 0.463021 0.210547 Na\n0.061454 0.933076 0.265074 Li\n0.933076 0.061454 0.765074 Li\n0.330805 0.983207 0.110374 Ti\n0.983207 0.330805 0.610374 Ti\n0.860198 0.962153 0.122307 Ti\n0.962153 0.860198 0.622307 Ti\n0.656337 0.020967 0.907218 Fe\n0.020967 0.656337 0.407218 Fe\n0.147901 0.029420 0.892753 Fe\n0.029420 0.147901 0.392753 Fe\n0.448257 0.260249 0.066393 Si\n0.260249 0.448257 0.566393 Si\n0.548772 0.740601 0.947583 Si\n0.740601 0.548772 0.447583 Si\n0.248952 0.705162 0.088234 Si\n0.705162 0.248952 0.588234 Si\n0.754126 0.289508 0.921589 Si\n0.289508 0.754126 0.421589 Si\n0.756909 0.703450 0.116442 Si\n0.703450 0.756909 0.616442 Si\n0.248928 0.294454 0.895193 Si\n0.294454 0.248928 0.395193 Si\n0.958978 0.253854 0.084637 Si\n0.253854 0.958978 0.584637 Si\n0.040566 0.748866 0.922880 Si\n0.748866 0.040566 0.422880 Si\n0.992747 0.093040 0.077200 O\n0.093040 0.992747 0.577200 O\n0.992665 0.906404 0.935308 O\n0.906404 0.992665 0.435308 O\n0.222286 0.870801 0.075539 O\n0.870801 0.222286 0.575539 O\n0.787182 0.125529 0.938850 O\n0.125529 0.787182 0.438850 O\n0.728318 0.055248 0.264775 O\n0.055248 0.728318 0.764775 O\n0.279330 0.945215 0.736564 O\n0.945215 0.279330 0.236564 O\n0.197448 0.060436 0.229281 O\n0.060436 0.197448 0.729281 O\n0.826347 0.928836 0.747057 O\n0.928836 0.826347 0.247057 O\n0.722309 0.866404 0.106488 O\n0.866404 0.722309 0.606488 O\n0.290408 0.130858 0.914226 O\n0.130858 0.290408 0.414226 O\n0.921482 0.653308 0.044278 O\n0.653308 0.921482 0.544278 O\n0.082112 0.340095 0.956597 O\n0.340095 0.082112 0.456597 O\n0.475489 0.095842 0.084238 O\n0.095842 0.475489 0.584238 O\n0.510960 0.901428 0.939526 O\n0.901428 0.510960 0.439526 O\n0.670466 0.662459 0.031334 O\n0.662459 0.670466 0.531334 O\n0.328898 0.343017 0.981473 O\n0.343017 0.328898 0.481473 O\n0.392528 0.292116 0.226671 O\n0.292116 0.392528 0.726671 O\n0.607298 0.713144 0.784673 O\n0.713144 0.607298 0.284673 O\n0.387104 0.820697 0.257926 O\n0.820697 0.387104 0.757926 O\n0.606581 0.185819 0.745699 O\n0.185819 0.606581 0.245699 O\n0.417662 0.656768 0.027975 O\n0.656768 0.417662 0.527975 O\n0.585207 0.336063 0.980231 O\n0.336063 0.585207 0.480231 O\n0.818272 0.329953 0.030291 O\n0.329953 0.818272 0.530291 O\n0.184592 0.679997 0.968905 O\n0.679997 0.184592 0.468905 O\n",
"nsites": 80,
"nelements": 7,
"elements": [
"K",
"Na",
"Li",
"Ti",
"Fe",
"Si",
"O"
],
"chemical_system": "Fe-K-Li-Na-O-Si-Ti",
"density": 3.111141651106303,
"density_atomic": 0.0825260492343658,
"volume": 969.3908861771383,
"volume_molar": 7.297260460024831,
"formula_full": "K2 Na4 Li2 Ti4 Fe4 Si16 O48",
"formula_reduced": "KNa2LiTi2Fe2(SiO3)8",
"formula_anonymous": "ABC2D2E2F8G24",
"energy": -641.33223616,
"energy_per_atom": -8.016652952,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -599.33223616,
"band_gap": 2.0557,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 16.0002132,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:25.126000Z",
"spacegroup": 9
}
]
}