HTTP 200 OK
Allow: GET, HEAD, OPTIONS
Content-Type: application/json
Vary: Accept
{
"count": 146323,
"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=total_magnetization&page=11",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=total_magnetization&page=9",
"results": [
{
"id": "mp-1028674",
"created_at": "2022-09-04T14:43:35.762024Z",
"structure_string": "Te4 Mo1 W3 Se2 S2\n1.0\n1.699566 -2.943735 0.000000\n1.699566 2.943735 0.000000\n0.000000 0.000000 38.783857\nTe Mo W Se S\n4 1 3 2 2\ndirect\n0.000000 0.000000 0.330334 Te\n0.000000 0.000000 0.706091 Te\n0.000000 0.000000 0.233223 Te\n0.000000 0.000000 0.608975 Te\n0.000000 0.000000 0.469669 Mo\n0.000000 0.000000 0.093934 W\n0.333333 0.666667 0.281812 W\n0.333333 0.666667 0.657545 W\n0.333333 0.666667 0.427168 Se\n0.333333 0.666667 0.512142 Se\n0.333333 0.666667 0.055073 S\n0.333333 0.666667 0.132781 S\n",
"nsites": 12,
"nelements": 5,
"elements": [
"Te",
"Mo",
"W",
"Se",
"S"
],
"chemical_system": "Mo-S-Se-Te-W",
"density": 5.9044863231252975,
"density_atomic": 0.0309217103425383,
"volume": 388.07685173519883,
"volume_molar": 19.475445223725142,
"formula_full": "Te4 Mo1 W3 Se2 S2",
"formula_reduced": "Te4MoW3(SeS)2",
"formula_anonymous": "AB2C2D3E4",
"energy": -85.42617204000001,
"energy_per_atom": -7.118847670000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -81.78817204,
"band_gap": 2.0474,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:18.333000Z",
"spacegroup": 156
},
{
"id": "mp-774823",
"created_at": "2022-09-04T14:43:37.753343Z",
"structure_string": "Ti4 Mn4 P8 O32\n1.0\n0.030866 -0.000021 5.017476\n10.105883 6.047255 0.067929\n-10.106161 6.047719 -0.067974\nTi Mn P O\n4 4 8 32\ndirect\n0.469577 0.485399 0.264564 Ti\n0.469580 0.985404 0.764574 Ti\n0.530420 0.514600 0.735433 Ti\n0.530423 0.014594 0.235426 Ti\n0.968611 0.761072 0.488934 Mn\n0.031325 0.238932 0.511065 Mn\n0.968735 0.261101 0.988957 Mn\n0.031347 0.738911 0.011068 Mn\n0.446624 0.172499 0.077416 P\n0.446574 0.672500 0.577425 P\n0.553412 0.827500 0.922579 P\n0.553401 0.327498 0.422576 P\n0.889070 0.571677 0.178362 P\n0.889073 0.071682 0.678378 P\n0.110927 0.428325 0.821630 P\n0.110914 0.928317 0.321629 P\n0.642208 0.401524 0.348519 O\n0.642223 0.901527 0.848526 O\n0.357775 0.598473 0.651481 O\n0.357823 0.098474 0.151472 O\n0.745807 0.176037 0.073852 O\n0.745764 0.676027 0.573871 O\n0.254226 0.823977 0.926132 O\n0.254214 0.323969 0.426131 O\n0.185625 0.548709 0.201242 O\n0.185630 0.048719 0.701260 O\n0.814366 0.451286 0.798754 O\n0.814352 0.951277 0.298747 O\n0.135906 0.354331 0.895555 O\n0.135869 0.854314 0.395549 O\n0.864116 0.645674 0.104437 O\n0.864123 0.145684 0.604455 O\n0.310868 0.106928 0.939702 O\n0.310844 0.606925 0.439700 O\n0.310909 0.310234 0.142994 O\n0.310878 0.810234 0.643000 O\n0.689106 0.689762 0.857006 O\n0.689102 0.189763 0.357004 O\n0.689147 0.893068 0.060303 O\n0.689137 0.393070 0.560297 O\n0.735316 0.633369 0.310714 O\n0.735320 0.133378 0.810729 O\n0.735342 0.439301 0.116649 O\n0.735346 0.939304 0.616663 O\n0.264675 0.366631 0.689277 O\n0.264674 0.866623 0.189277 O\n0.264661 0.560702 0.883345 O\n0.264632 0.060695 0.383339 O\n",
"nsites": 48,
"nelements": 4,
"elements": [
"Ti",
"Mn",
"P",
"O"
],
"chemical_system": "Mn-O-P-Ti",
"density": 3.1706635864589217,
"density_atomic": 0.07826880795881562,
"volume": 613.271126158676,
"volume_molar": 7.694177178690136,
"formula_full": "Ti4 Mn4 P8 O32",
"formula_reduced": "TiMn(PO4)2",
"formula_anonymous": "ABC2D8",
"energy": -406.28138245,
"energy_per_atom": -8.464195467708334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -377.62538245,
"band_gap": 1.7391,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:19.052000Z",
"spacegroup": 11
},
{
"id": "mp-1203893",
"created_at": "2022-09-04T14:43:40.133568Z",
"structure_string": "Sr4 P12 H60 N16 O40\n1.0\n10.645715 0.000000 0.000000\n0.000000 10.988583 0.000000\n0.000000 6.579033 11.293453\nSr P H N O\n4 12 60 16 40\ndirect\n0.974493 0.846780 0.453535 Sr\n0.525507 0.846780 0.953535 Sr\n0.025507 0.153220 0.546465 Sr\n0.474493 0.153220 0.046465 Sr\n0.646285 0.926801 0.348076 P\n0.853715 0.926801 0.848076 P\n0.353715 0.073199 0.651924 P\n0.146285 0.073199 0.151924 P\n0.722080 0.047671 0.497304 P\n0.777920 0.047671 0.997304 P\n0.277920 0.952329 0.502696 P\n0.222080 0.952329 0.002696 P\n0.659463 0.743412 0.605819 P\n0.840537 0.743412 0.105819 P\n0.340537 0.256588 0.394181 P\n0.159463 0.256588 0.894181 P\n0.567362 0.114180 0.359652 H\n0.932638 0.114180 0.859652 H\n0.432638 0.885820 0.640348 H\n0.067362 0.885820 0.140348 H\n0.674207 0.887197 0.690361 H\n0.825793 0.887197 0.190361 H\n0.325793 0.112803 0.309639 H\n0.174207 0.112803 0.809639 H\n0.492864 0.795741 0.480492 H\n0.007136 0.795741 0.980492 H\n0.507136 0.204259 0.519508 H\n0.992864 0.204259 0.019508 H\n0.338818 0.663984 0.379392 H\n0.161182 0.663984 0.879392 H\n0.661182 0.336016 0.620608 H\n0.838818 0.336016 0.120608 H\n0.281498 0.808721 0.259646 H\n0.218502 0.808721 0.759646 H\n0.718502 0.191279 0.740354 H\n0.781498 0.191279 0.240354 H\n0.430593 0.815106 0.299892 H\n0.069407 0.815106 0.799892 H\n0.569407 0.184894 0.700108 H\n0.930593 0.184894 0.200108 H\n0.390777 0.711897 0.242399 H\n0.109223 0.711897 0.742399 H\n0.609223 0.288103 0.757601 H\n0.890777 0.288103 0.257601 H\n0.200080 0.671842 0.592347 H\n0.299920 0.671842 0.092347 H\n0.799920 0.328158 0.407653 H\n0.700080 0.328158 0.907653 H\n0.108478 0.545666 0.677155 H\n0.391522 0.545666 0.177155 H\n0.891522 0.454334 0.322845 H\n0.608478 0.454334 0.822845 H\n0.101091 0.605417 0.428984 H\n0.398909 0.605417 0.928984 H\n0.898909 0.394583 0.571016 H\n0.601091 0.394583 0.071016 H\n0.996173 0.656569 0.327165 H\n0.503827 0.656569 0.827165 H\n0.003827 0.343431 0.672835 H\n0.496173 0.343431 0.172835 H\n0.760102 0.569788 0.535286 H\n0.739898 0.569788 0.035286 H\n0.239898 0.430212 0.464714 H\n0.260102 0.430212 0.964714 H\n0.696568 0.529542 0.444714 H\n0.803432 0.529542 0.944714 H\n0.303432 0.470458 0.555286 H\n0.196568 0.470458 0.055286 H\n0.361518 0.407818 0.754611 H\n0.138482 0.407818 0.254611 H\n0.638482 0.592182 0.245389 H\n0.861518 0.592182 0.745389 H\n0.460140 0.522998 0.673089 H\n0.039860 0.522998 0.173089 H\n0.539860 0.477002 0.326911 H\n0.960140 0.477002 0.826911 H\n0.653451 0.066047 0.372828 N\n0.846549 0.066047 0.872828 N\n0.346549 0.933953 0.627172 N\n0.153451 0.933953 0.127172 N\n0.659296 0.896299 0.608393 N\n0.840704 0.896299 0.108393 N\n0.340704 0.103701 0.391607 N\n0.159296 0.103701 0.891607 N\n0.589831 0.788793 0.475419 N\n0.910169 0.788793 0.975419 N\n0.410169 0.211207 0.524581 N\n0.089831 0.211207 0.024581 N\n0.361994 0.749796 0.297030 N\n0.138006 0.749796 0.797030 N\n0.638006 0.250204 0.702970 N\n0.861994 0.250204 0.202970 N\n0.779930 0.894970 0.329960 O\n0.720070 0.894970 0.829960 O\n0.220070 0.105030 0.670040 O\n0.279930 0.105030 0.170040 O\n0.549563 0.962332 0.253010 O\n0.950437 0.962332 0.753010 O\n0.450437 0.037668 0.746990 O\n0.049563 0.037668 0.246990 O\n0.862566 0.029976 0.484797 O\n0.637434 0.029976 0.984797 O\n0.137434 0.970024 0.515203 O\n0.362566 0.970024 0.015203 O\n0.684967 0.169116 0.513733 O\n0.815033 0.169116 0.013733 O\n0.315033 0.830884 0.486267 O\n0.184967 0.830884 0.986267 O\n0.792762 0.695116 0.600398 O\n0.707238 0.695116 0.100398 O\n0.207238 0.304884 0.399602 O\n0.292762 0.304884 0.899602 O\n0.577091 0.638601 0.707059 O\n0.922909 0.638601 0.207059 O\n0.422909 0.361399 0.292941 O\n0.077091 0.361399 0.792941 O\n0.114908 0.649178 0.627268 O\n0.385092 0.649178 0.127268 O\n0.885092 0.350822 0.372732 O\n0.614908 0.350822 0.872732 O\n0.034112 0.675307 0.386836 O\n0.465888 0.675307 0.886836 O\n0.965888 0.324693 0.613164 O\n0.534112 0.324693 0.113164 O\n0.750056 0.493851 0.516580 O\n0.749944 0.493851 0.016580 O\n0.249944 0.506149 0.483420 O\n0.250056 0.506149 0.983420 O\n0.400633 0.453388 0.674972 O\n0.099367 0.453388 0.174972 O\n0.599367 0.546612 0.325028 O\n0.900633 0.546612 0.825028 O\n",
"nsites": 132,
"nelements": 5,
"elements": [
"Sr",
"P",
"H",
"N",
"O"
],
"chemical_system": "H-N-O-P-Sr",
"density": 2.0697926089248138,
"density_atomic": 0.09991499113481268,
"volume": 1321.1230717310063,
"volume_molar": 6.027264469127043,
"formula_full": "Sr4 P12 H60 N16 O40",
"formula_reduced": "SrP3H15(N2O5)2",
"formula_anonymous": "AB3C4D10E15",
"energy": -801.1457275199999,
"energy_per_atom": -6.069285814545454,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -767.88972752,
"band_gap": 4.9154,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:15.533000Z",
"spacegroup": 14
},
{
"id": "mp-707366",
"created_at": "2022-09-04T14:43:40.055720Z",
"structure_string": "Nd4 H48 C8 N28 O52\n1.0\n6.718610 0.000000 0.000000\n0.000000 11.179652 0.000000\n0.000000 5.660033 19.977955\nNd H C N O\n4 48 8 28 52\ndirect\n0.751242 0.736226 0.634242 Nd\n0.251242 0.263774 0.865758 Nd\n0.248758 0.263774 0.365758 Nd\n0.748758 0.736226 0.134242 Nd\n0.220192 0.796757 0.610632 H\n0.720192 0.203243 0.889368 H\n0.779808 0.203243 0.389368 H\n0.279808 0.796757 0.110632 H\n0.120567 0.800495 0.540882 H\n0.620567 0.199505 0.959118 H\n0.879433 0.199505 0.459118 H\n0.379433 0.800495 0.040882 H\n0.524077 0.492786 0.722821 H\n0.024077 0.507214 0.777179 H\n0.475923 0.507214 0.277179 H\n0.975923 0.492786 0.222821 H\n0.415653 0.609919 0.735024 H\n0.915653 0.390081 0.764976 H\n0.584347 0.390081 0.264976 H\n0.084347 0.609919 0.235024 H\n0.319785 0.025347 0.740784 H\n0.819785 0.974653 0.759216 H\n0.680215 0.974653 0.259216 H\n0.180215 0.025347 0.240784 H\n0.401636 0.873473 0.767116 H\n0.901636 0.126527 0.732884 H\n0.598364 0.126527 0.232884 H\n0.098364 0.873473 0.267116 H\n0.308912 0.122152 0.623311 H\n0.808912 0.877848 0.876689 H\n0.691088 0.877848 0.376689 H\n0.191088 0.122152 0.123311 H\n0.332488 0.031451 0.567008 H\n0.832488 0.968549 0.932992 H\n0.667512 0.968549 0.432992 H\n0.167512 0.031451 0.067008 H\n0.256207 0.448093 0.580684 H\n0.756207 0.551907 0.919316 H\n0.743793 0.551907 0.419316 H\n0.243793 0.448093 0.080684 H\n0.202195 0.583171 0.604049 H\n0.702195 0.416829 0.895951 H\n0.797805 0.416829 0.395951 H\n0.297805 0.583171 0.104049 H\n0.982876 0.314186 0.576663 H\n0.482876 0.685814 0.923337 H\n0.017124 0.685814 0.423337 H\n0.517124 0.314186 0.076663 H\n0.759095 0.335754 0.614550 H\n0.259095 0.664246 0.885450 H\n0.240905 0.664246 0.385450 H\n0.740905 0.335754 0.114550 H\n0.385664 0.939713 0.665366 C\n0.885664 0.060287 0.834634 C\n0.614336 0.060287 0.334634 C\n0.114336 0.939713 0.165366 C\n0.970135 0.463473 0.616509 C\n0.470135 0.536527 0.883491 C\n0.029865 0.536527 0.383491 C\n0.529865 0.463473 0.116509 C\n0.374693 0.949547 0.728548 N\n0.874693 0.050453 0.771452 N\n0.625307 0.050453 0.271452 N\n0.125307 0.949547 0.228548 N\n0.346671 0.040403 0.614368 N\n0.846671 0.959597 0.885632 N\n0.653329 0.959597 0.385632 N\n0.153329 0.040403 0.114368 N\n0.159745 0.497687 0.601771 N\n0.659745 0.502313 0.898229 N\n0.840255 0.502313 0.398229 N\n0.340255 0.497687 0.101771 N\n0.906520 0.355222 0.606916 N\n0.406520 0.644778 0.893084 N\n0.093480 0.644778 0.393084 N\n0.593480 0.355222 0.106916 N\n0.813466 0.017744 0.574430 N\n0.313466 0.982256 0.925570 N\n0.186534 0.982256 0.425570 N\n0.686534 0.017744 0.074430 N\n0.930304 0.737220 0.772004 N\n0.430304 0.262780 0.727996 N\n0.069696 0.262780 0.227996 N\n0.569696 0.737220 0.272004 N\n0.601742 0.675620 0.509541 N\n0.101742 0.324380 0.990459 N\n0.398258 0.324380 0.490459 N\n0.898258 0.675620 0.009541 N\n0.745052 0.949892 0.538603 O\n0.245052 0.050108 0.961397 O\n0.254948 0.050108 0.461397 O\n0.754948 0.949892 0.038603 O\n0.844511 0.964007 0.636158 O\n0.344511 0.035993 0.863842 O\n0.155489 0.035993 0.363842 O\n0.655489 0.964007 0.136158 O\n0.848627 0.130805 0.550497 O\n0.348627 0.869195 0.949503 O\n0.151373 0.869195 0.449503 O\n0.651373 0.130805 0.050497 O\n0.762298 0.788640 0.753886 O\n0.262298 0.211360 0.746114 O\n0.237702 0.211360 0.246114 O\n0.737702 0.788640 0.253886 O\n0.008900 0.676593 0.733266 O\n0.508900 0.323407 0.766734 O\n0.991100 0.323407 0.266734 O\n0.491100 0.676593 0.233266 O\n0.014814 0.745423 0.823523 O\n0.514814 0.254577 0.676477 O\n0.985186 0.254577 0.176477 O\n0.485186 0.745423 0.323523 O\n0.784783 0.707242 0.511453 O\n0.284783 0.292758 0.988547 O\n0.215217 0.292758 0.488547 O\n0.715217 0.707242 0.011453 O\n0.491409 0.684972 0.558489 O\n0.991409 0.315028 0.941511 O\n0.508591 0.315028 0.441511 O\n0.008591 0.684972 0.058489 O\n0.534430 0.638060 0.463100 O\n0.034430 0.361940 0.036900 O\n0.465570 0.361940 0.536900 O\n0.965570 0.638060 0.963100 O\n0.432157 0.835897 0.653595 O\n0.932157 0.164103 0.846405 O\n0.567843 0.164103 0.346405 O\n0.067843 0.835897 0.153595 O\n0.851842 0.527695 0.642238 O\n0.351842 0.472305 0.857762 O\n0.148158 0.472305 0.357762 O\n0.648158 0.527695 0.142238 O\n0.097152 0.775397 0.589682 O\n0.597152 0.224603 0.910318 O\n0.902848 0.224603 0.410318 O\n0.402848 0.775397 0.089682 O\n0.524730 0.584076 0.710996 O\n0.024730 0.415924 0.789004 O\n0.475270 0.415924 0.289004 O\n0.975270 0.584076 0.210996 O\n",
"nsites": 140,
"nelements": 5,
"elements": [
"Nd",
"H",
"C",
"N",
"O"
],
"chemical_system": "C-H-N-Nd-O",
"density": 2.1529895666757835,
"density_atomic": 0.09329734565060645,
"volume": 1500.5785965690009,
"volume_molar": 6.454782521415554,
"formula_full": "Nd4 H48 C8 N28 O52",
"formula_reduced": "NdH12C2N7O13",
"formula_anonymous": "AB2C7D12E13",
"energy": -894.5668020100001,
"energy_per_atom": -6.3897628715,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -858.84280201,
"band_gap": 3.1387,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:12.599000Z",
"spacegroup": 14
},
{
"id": "mp-757179",
"created_at": "2022-09-04T14:43:37.557284Z",
"structure_string": "Li6 Cr2 P2 C2 O14\n1.0\n0.406049 4.956599 0.000109\n0.000703 0.000085 6.531188\n8.579172 0.015206 0.000924\nLi Cr P C O\n6 2 2 2 14\ndirect\n0.771792 0.256687 0.115454 Li\n0.228198 0.756747 0.884608 Li\n0.236390 0.477682 0.301716 Li\n0.763669 0.977336 0.698155 Li\n0.773582 0.743377 0.359389 Li\n0.226509 0.243309 0.640561 Li\n0.755818 0.482987 0.746472 Cr\n0.244519 0.983230 0.253585 Cr\n0.727590 0.257518 0.412554 P\n0.272410 0.757443 0.587441 P\n0.713707 0.755236 0.041861 C\n0.286193 0.255258 0.958178 C\n0.966096 0.764253 0.058785 O\n0.033783 0.264173 0.941285 O\n0.372925 0.223323 0.098433 O\n0.627098 0.722958 0.901637 O\n0.535330 0.773153 0.160349 O\n0.464468 0.272974 0.839614 O\n0.841571 0.066851 0.318373 O\n0.158323 0.566733 0.681564 O\n0.835001 0.443044 0.314138 O\n0.165035 0.942929 0.685865 O\n0.176893 0.753043 0.418560 O\n0.823105 0.252859 0.581455 O\n0.414609 0.253525 0.424105 O\n0.585384 0.753368 0.575862 O\n",
"nsites": 26,
"nelements": 5,
"elements": [
"Li",
"Cr",
"P",
"C",
"O"
],
"chemical_system": "C-Cr-Li-O-P",
"density": 2.724415362561516,
"density_atomic": 0.09363001047403394,
"volume": 277.6887439012995,
"volume_molar": 6.431848858620066,
"formula_full": "Li6 Cr2 P2 C2 O14",
"formula_reduced": "Li3CrPCO7",
"formula_anonymous": "ABCD3E7",
"energy": -191.21648654,
"energy_per_atom": -7.354480251538462,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -177.60048654,
"band_gap": 2.411,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:30.612000Z",
"spacegroup": 4
},
{
"id": "mp-1205671",
"created_at": "2022-09-04T14:43:36.466745Z",
"structure_string": "Ba4 Ta2 Fe2 O12\n1.0\n-4.101078 -4.101078 0.000000\n0.000000 4.101078 -4.101078\n4.101078 -4.101078 -8.202156\nBa Ta Fe O\n4 2 2 12\ndirect\n0.875000 0.750000 0.375000 Ba\n0.375000 0.750000 0.875000 Ba\n0.625000 0.250000 0.125000 Ba\n0.125000 0.250000 0.625000 Ba\n0.250000 0.500000 0.250000 Ta\n0.750000 0.500000 0.750000 Ta\n0.500000 0.000000 0.500000 Fe\n0.000000 0.000000 0.000000 Fe\n0.619041 0.746027 0.126986 O\n0.119041 0.746027 0.626986 O\n0.880959 0.253973 0.373014 O\n0.380959 0.253973 0.873014 O\n0.373014 0.253973 0.373014 O\n0.873014 0.253973 0.873014 O\n0.126986 0.746027 0.126986 O\n0.626986 0.746027 0.626986 O\n0.373014 0.746027 0.373014 O\n0.873014 0.746027 0.873014 O\n0.126986 0.253973 0.126986 O\n0.626986 0.253973 0.626986 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Ba",
"Ta",
"Fe",
"O"
],
"chemical_system": "Ba-Fe-O-Ta",
"density": 7.311908458103994,
"density_atomic": 0.0724896355329732,
"volume": 275.90151133954373,
"volume_molar": 8.307588685917343,
"formula_full": "Ba4 Ta2 Fe2 O12",
"formula_reduced": "Ba2TaFeO6",
"formula_anonymous": "ABC2D6",
"energy": -167.84960705,
"energy_per_atom": -8.3924803525,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -155.09360705,
"band_gap": 1.8623,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:13.650000Z",
"spacegroup": 225
},
{
"id": "mp-1522764",
"created_at": "2022-09-04T14:43:38.954221Z",
"structure_string": "Ba2 Ca2 La2 Sb2 O12\n1.0\n6.009163 -0.004896 -0.033173\n-0.011890 6.074018 -0.021348\n-0.056213 -0.036979 8.584793\nBa Ca La Sb O\n2 2 2 2 12\ndirect\n0.505050 0.531490 0.250784 Ba\n0.494950 0.468510 0.749216 Ba\n0.990633 0.039900 0.255461 Ca\n0.009367 0.960100 0.744539 Ca\n-0.000000 0.500000 0.000000 La\n0.500000 -0.000000 0.500000 La\n0.500000 -0.000000 0.000000 Sb\n-0.000000 0.500000 0.500000 Sb\n0.231709 0.185551 0.934199 O\n0.272229 0.690845 0.525898 O\n0.768291 0.814449 0.065801 O\n0.727771 0.309155 0.474102 O\n0.309667 0.731692 0.958884 O\n0.176482 0.221718 0.556388 O\n0.690333 0.268308 0.041116 O\n0.823518 0.778282 0.443612 O\n0.386802 0.999786 0.226080 O\n0.062969 0.436690 0.271854 O\n0.613198 0.000214 0.773920 O\n0.937031 0.563310 0.728146 O\n",
"nsites": 20,
"nelements": 5,
"elements": [
"Ba",
"Ca",
"La",
"Sb",
"O"
],
"chemical_system": "Ba-Ca-La-O-Sb",
"density": 5.660800368471837,
"density_atomic": 0.06383121395449617,
"volume": 313.32632987769193,
"volume_molar": 9.434476311688272,
"formula_full": "Ba2 Ca2 La2 Sb2 O12",
"formula_reduced": "BaCaLaSbO6",
"formula_anonymous": "ABCDE6",
"energy": -145.38849134,
"energy_per_atom": -7.269424567,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -137.14449134,
"band_gap": 3.5067000000000004,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:17.730000Z",
"spacegroup": 2
},
{
"id": "mp-20282",
"created_at": "2022-09-04T14:43:39.573283Z",
"structure_string": "Cs2 Pb2 F6\n1.0\n5.885733 -3.480502 0.000000\n5.885733 3.480502 0.000000\n3.827553 0.000000 5.666179\nCs Pb F\n2 2 6\ndirect\n0.759459 0.759459 0.759459 Cs\n0.259459 0.259459 0.259459 Cs\n0.005505 0.005505 0.005505 Pb\n0.505505 0.505505 0.505505 Pb\n0.709129 0.226338 0.814369 F\n0.226338 0.814369 0.709129 F\n0.814369 0.709129 0.226338 F\n0.314369 0.726338 0.209129 F\n0.209129 0.314369 0.726338 F\n0.726338 0.209129 0.314369 F\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Cs",
"Pb",
"F"
],
"chemical_system": "Cs-F-Pb",
"density": 5.6808977595730346,
"density_atomic": 0.043076188583911615,
"volume": 232.14681541567182,
"volume_molar": 13.980207994189135,
"formula_full": "Cs2 Pb2 F6",
"formula_reduced": "CsPbF3",
"formula_anonymous": "ABC3",
"energy": -48.54054984999999,
"energy_per_atom": -4.854054984999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -45.76854985,
"band_gap": 3.3374,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:16.942000Z",
"spacegroup": 161
},
{
"id": "mp-24430",
"created_at": "2022-09-04T14:43:35.419148Z",
"structure_string": "Cd8 Co8 H144 N48 Cl40\n1.0\n13.899555 -0.000000 8.024911\n4.633185 13.104626 8.024911\n-0.000000 -0.000000 16.049823\nH N Cl Co Cd\n144 48 40 8 8\ndirect\n0.953733 0.051928 0.150386 H\n0.448072 0.349614 0.156046 H\n0.156046 0.546267 0.448072 H\n0.448072 0.156046 0.546267 H\n0.349614 0.546267 0.156046 H\n0.349614 0.156046 0.448072 H\n0.156046 0.349614 0.546267 H\n0.150386 0.953733 0.051928 H\n0.051928 0.150386 0.953733 H\n0.343954 0.953733 0.150386 H\n0.051928 0.343954 0.150386 H\n0.343954 0.051928 0.953733 H\n0.150386 0.051928 0.343954 H\n0.953733 0.150386 0.343954 H\n0.953733 0.343954 0.051928 H\n0.156046 0.448072 0.349614 H\n0.546267 0.156046 0.349614 H\n0.546267 0.448072 0.156046 H\n0.448072 0.546267 0.349614 H\n0.349614 0.448072 0.546267 H\n0.546267 0.349614 0.448072 H\n0.150386 0.343954 0.953733 H\n0.343954 0.150386 0.051928 H\n0.051928 0.953733 0.343954 H\n0.046267 0.948072 0.849614 H\n0.551928 0.650386 0.843954 H\n0.843954 0.453733 0.551928 H\n0.551928 0.843954 0.453733 H\n0.650386 0.453733 0.843954 H\n0.650386 0.843954 0.551928 H\n0.843954 0.650386 0.453733 H\n0.849614 0.046267 0.948072 H\n0.948072 0.849614 0.046267 H\n0.656046 0.046267 0.849614 H\n0.948072 0.656046 0.849614 H\n0.656046 0.948072 0.046267 H\n0.849614 0.948072 0.656046 H\n0.046267 0.849614 0.656046 H\n0.046267 0.656046 0.948072 H\n0.843954 0.551928 0.650386 H\n0.453733 0.843954 0.650386 H\n0.453733 0.551928 0.843954 H\n0.551928 0.453733 0.650386 H\n0.650386 0.551928 0.453733 H\n0.453733 0.650386 0.551928 H\n0.849614 0.656046 0.046267 H\n0.656046 0.849614 0.948072 H\n0.948072 0.046267 0.656046 H\n0.879756 0.988785 0.181974 H\n0.511215 0.318026 0.050515 H\n0.050515 0.620244 0.511215 H\n0.511215 0.050515 0.620244 H\n0.318026 0.620244 0.050515 H\n0.318026 0.050515 0.511215 H\n0.050515 0.318026 0.620244 H\n0.181974 0.879756 0.988785 H\n0.988785 0.181974 0.879756 H\n0.449485 0.879756 0.181974 H\n0.988785 0.449485 0.181974 H\n0.449485 0.988785 0.879756 H\n0.181974 0.988785 0.449485 H\n0.879756 0.181974 0.449485 H\n0.879756 0.449485 0.988785 H\n0.050515 0.511215 0.318026 H\n0.620244 0.050515 0.318026 H\n0.620244 0.511215 0.050515 H\n0.511215 0.620244 0.318026 H\n0.318026 0.511215 0.620244 H\n0.620244 0.318026 0.511215 H\n0.181974 0.449485 0.879756 H\n0.449485 0.181974 0.988785 H\n0.988785 0.879756 0.449485 H\n0.120244 0.011215 0.818026 H\n0.488785 0.681974 0.949485 H\n0.949485 0.379756 0.488785 H\n0.488785 0.949485 0.379756 H\n0.681974 0.379756 0.949485 H\n0.681974 0.949485 0.488785 H\n0.949485 0.681974 0.379756 H\n0.818026 0.120244 0.011215 H\n0.011215 0.818026 0.120244 H\n0.550515 0.120244 0.818026 H\n0.011215 0.550515 0.818026 H\n0.550515 0.011215 0.120244 H\n0.818026 0.011215 0.550515 H\n0.120244 0.818026 0.550515 H\n0.120244 0.550515 0.011215 H\n0.949485 0.488785 0.681974 H\n0.379756 0.949485 0.681974 H\n0.379756 0.488785 0.949485 H\n0.488785 0.379756 0.681974 H\n0.681974 0.488785 0.379756 H\n0.379756 0.681974 0.488785 H\n0.818026 0.550515 0.120244 H\n0.550515 0.818026 0.011215 H\n0.011215 0.120244 0.550515 H\n0.997849 0.925619 0.182253 H\n0.574381 0.317747 0.105721 H\n0.105721 0.502151 0.574381 H\n0.574381 0.105721 0.502151 H\n0.317747 0.502151 0.105721 H\n0.317747 0.105721 0.574381 H\n0.105721 0.317747 0.502151 H\n0.182253 0.997849 0.925619 H\n0.925619 0.182253 0.997849 H\n0.394278 0.997849 0.182253 H\n0.925619 0.394278 0.182253 H\n0.394278 0.925619 0.997849 H\n0.182253 0.925619 0.394278 H\n0.997849 0.182253 0.394278 H\n0.997849 0.394278 0.925619 H\n0.105721 0.574381 0.317747 H\n0.502151 0.105721 0.317747 H\n0.502151 0.574381 0.105721 H\n0.574381 0.502151 0.317747 H\n0.317747 0.574381 0.502151 H\n0.502151 0.317747 0.574381 H\n0.182253 0.394278 0.997849 H\n0.394278 0.182253 0.925619 H\n0.925619 0.997849 0.394278 H\n0.002151 0.074381 0.817747 H\n0.425619 0.682253 0.894278 H\n0.894278 0.497849 0.425619 H\n0.425619 0.894278 0.497849 H\n0.682253 0.497849 0.894278 H\n0.682253 0.894278 0.425619 H\n0.894278 0.682253 0.497849 H\n0.817747 0.002151 0.074381 H\n0.074381 0.817747 0.002151 H\n0.605722 0.002151 0.817747 H\n0.074381 0.605722 0.817747 H\n0.605722 0.074381 0.002151 H\n0.817747 0.074381 0.605722 H\n0.002151 0.817747 0.605722 H\n0.002151 0.605722 0.074381 H\n0.894278 0.425619 0.682253 H\n0.497849 0.894278 0.682253 H\n0.497849 0.425619 0.894278 H\n0.425619 0.497849 0.682253 H\n0.682253 0.425619 0.497849 H\n0.497849 0.682253 0.425619 H\n0.817747 0.605722 0.002151 H\n0.605722 0.817747 0.074381 H\n0.074381 0.002151 0.605722 H\n0.952748 0.991955 0.143173 N\n0.508045 0.356827 0.087875 N\n0.087875 0.547252 0.508045 N\n0.508045 0.087875 0.547252 N\n0.356827 0.547252 0.087875 N\n0.356827 0.087875 0.508045 N\n0.087875 0.356827 0.547252 N\n0.143173 0.952748 0.991955 N\n0.991955 0.143173 0.952748 N\n0.412125 0.952748 0.143173 N\n0.991955 0.412125 0.143173 N\n0.412125 0.991955 0.952748 N\n0.143173 0.991955 0.412125 N\n0.952748 0.143173 0.412125 N\n0.952748 0.412125 0.991955 N\n0.087875 0.508045 0.356827 N\n0.547252 0.087875 0.356827 N\n0.547252 0.508045 0.087875 N\n0.508045 0.547252 0.356827 N\n0.356827 0.508045 0.547252 N\n0.547252 0.356827 0.508045 N\n0.143173 0.412125 0.952748 N\n0.412125 0.143173 0.991955 N\n0.991955 0.952748 0.412125 N\n0.047252 0.008045 0.856827 N\n0.491955 0.643173 0.912125 N\n0.912125 0.452748 0.491955 N\n0.491955 0.912125 0.452748 N\n0.643173 0.452748 0.912125 N\n0.643173 0.912125 0.491955 N\n0.912125 0.643173 0.452748 N\n0.856827 0.047252 0.008045 N\n0.008045 0.856827 0.047252 N\n0.587875 0.047252 0.856827 N\n0.008045 0.587875 0.856827 N\n0.587875 0.008045 0.047252 N\n0.856827 0.008045 0.587875 N\n0.047252 0.856827 0.587875 N\n0.047252 0.587875 0.008045 N\n0.912125 0.491955 0.643173 N\n0.452748 0.912125 0.643173 N\n0.452748 0.491955 0.912125 N\n0.491955 0.452748 0.643173 N\n0.643173 0.491955 0.452748 N\n0.452748 0.643173 0.491955 N\n0.856827 0.587875 0.047252 N\n0.587875 0.856827 0.008045 N\n0.008045 0.047252 0.587875 N\n0.185284 0.185284 0.185284 Cl\n0.314716 0.314716 0.555852 Cl\n0.555852 0.314716 0.314716 Cl\n0.314716 0.555852 0.314716 Cl\n0.944148 0.185284 0.185284 Cl\n0.185284 0.944148 0.185284 Cl\n0.185284 0.185284 0.944148 Cl\n0.314716 0.314716 0.314716 Cl\n0.814716 0.814716 0.814716 Cl\n0.685284 0.685284 0.444148 Cl\n0.444148 0.685284 0.685284 Cl\n0.685284 0.444148 0.685284 Cl\n0.055852 0.814716 0.814716 Cl\n0.814716 0.055852 0.814716 Cl\n0.814716 0.814716 0.055852 Cl\n0.685284 0.685284 0.685284 Cl\n0.750000 0.085146 0.414854 Cl\n0.414854 0.085146 0.250000 Cl\n0.250000 0.750000 0.414854 Cl\n0.414854 0.250000 0.750000 Cl\n0.085146 0.750000 0.250000 Cl\n0.085146 0.250000 0.414854 Cl\n0.250000 0.085146 0.750000 Cl\n0.414854 0.750000 0.085146 Cl\n0.085146 0.414854 0.750000 Cl\n0.750000 0.414854 0.250000 Cl\n0.750000 0.250000 0.085146 Cl\n0.250000 0.414854 0.085146 Cl\n0.250000 0.914854 0.585146 Cl\n0.585146 0.914854 0.750000 Cl\n0.750000 0.250000 0.585146 Cl\n0.585146 0.750000 0.250000 Cl\n0.914854 0.250000 0.750000 Cl\n0.914854 0.750000 0.585146 Cl\n0.750000 0.914854 0.250000 Cl\n0.585146 0.250000 0.914854 Cl\n0.914854 0.585146 0.250000 Cl\n0.250000 0.585146 0.750000 Cl\n0.250000 0.750000 0.914854 Cl\n0.750000 0.585146 0.914854 Cl\n0.000000 0.000000 0.000000 Co\n0.500000 0.500000 0.000000 Co\n0.000000 0.500000 0.500000 Co\n0.500000 0.000000 0.500000 Co\n0.500000 0.000000 0.000000 Co\n0.000000 0.500000 0.000000 Co\n0.000000 0.000000 0.500000 Co\n0.500000 0.500000 0.500000 Co\n0.250000 0.250000 0.250000 Cd\n0.250000 0.250000 0.750000 Cd\n0.750000 0.250000 0.250000 Cd\n0.250000 0.750000 0.250000 Cd\n0.750000 0.750000 0.750000 Cd\n0.750000 0.750000 0.250000 Cd\n0.250000 0.750000 0.750000 Cd\n0.750000 0.250000 0.750000 Cd\n",
"nsites": 248,
"nelements": 5,
"elements": [
"H",
"N",
"Cl",
"Co",
"Cd"
],
"chemical_system": "Cd-Cl-Co-H-N",
"density": 2.048423802207481,
"density_atomic": 0.0848312577813171,
"volume": 2923.4507006757894,
"volume_molar": 7.09896436467348,
"formula_full": "Cd8 Co8 H144 N48 Cl40",
"formula_reduced": "CdCoH18N6Cl5",
"formula_anonymous": "ABC5D6E18",
"energy": -1210.87830207,
"energy_per_atom": -4.8825737986693545,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1168.99030207,
"band_gap": 2.4999,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:19.215000Z",
"spacegroup": 228
},
{
"id": "mp-15541",
"created_at": "2022-09-04T14:43:35.162217Z",
"structure_string": "K2 Na4 Si24 B6 O60\n1.0\n5.187169 -8.984439 0.000000\n5.187169 8.984439 0.000000\n0.000000 0.000000 13.687200\nK Na Si B O\n2 4 24 6 60\ndirect\n0.000000 0.000000 0.750000 K\n0.000000 0.000000 0.250000 K\n0.666667 0.333333 0.250000 Na\n0.666667 0.333333 0.750000 Na\n0.333333 0.666667 0.750000 Na\n0.333333 0.666667 0.250000 Na\n0.269209 0.337812 0.387039 Si\n0.068603 0.730791 0.612961 Si\n0.269209 0.337812 0.612961 Si\n0.730791 0.068603 0.887039 Si\n0.337812 0.269209 0.887039 Si\n0.662188 0.730791 0.887039 Si\n0.269209 0.931397 0.887039 Si\n0.931397 0.662188 0.887039 Si\n0.068603 0.730791 0.387039 Si\n0.068603 0.337812 0.887039 Si\n0.662188 0.931397 0.387039 Si\n0.662188 0.931397 0.612961 Si\n0.931397 0.662188 0.112961 Si\n0.931397 0.269209 0.387039 Si\n0.730791 0.662188 0.387039 Si\n0.269209 0.931397 0.112961 Si\n0.662188 0.730791 0.112961 Si\n0.337812 0.269209 0.112961 Si\n0.730791 0.068603 0.112961 Si\n0.068603 0.337812 0.112961 Si\n0.337812 0.068603 0.612961 Si\n0.730791 0.662188 0.612961 Si\n0.931397 0.269209 0.612961 Si\n0.337812 0.068603 0.387039 Si\n0.000000 0.500000 0.250000 B\n0.500000 0.500000 0.750000 B\n0.500000 0.000000 0.750000 B\n0.000000 0.500000 0.750000 B\n0.500000 0.500000 0.250000 B\n0.500000 0.000000 0.250000 B\n0.189032 0.282225 0.132072 O\n0.099773 0.628963 0.687817 O\n0.099773 0.470811 0.812183 O\n0.529189 0.900227 0.687817 O\n0.470811 0.099773 0.687817 O\n0.628963 0.529189 0.687817 O\n0.371037 0.470811 0.687817 O\n0.628963 0.099773 0.812183 O\n0.470811 0.371037 0.812183 O\n0.529189 0.628963 0.812183 O\n0.371037 0.900227 0.812183 O\n0.900227 0.529189 0.812183 O\n0.099773 0.628963 0.312183 O\n0.371037 0.470811 0.312183 O\n0.529189 0.900227 0.312183 O\n0.470811 0.099773 0.312183 O\n0.900227 0.529189 0.187817 O\n0.900227 0.371037 0.312183 O\n0.628963 0.529189 0.312183 O\n0.371037 0.900227 0.187817 O\n0.529189 0.628963 0.187817 O\n0.470811 0.371037 0.187817 O\n0.628963 0.099773 0.187817 O\n0.093193 0.282225 0.632072 O\n0.810968 0.093193 0.632072 O\n0.906807 0.717775 0.632072 O\n0.282225 0.189032 0.632072 O\n0.717775 0.810968 0.632072 O\n0.189032 0.282225 0.867928 O\n0.189032 0.906807 0.632072 O\n0.082263 0.394198 0.000000 O\n0.688065 0.082263 0.000000 O\n0.394198 0.311935 0.000000 O\n0.605802 0.688065 0.000000 O\n0.311935 0.917737 0.000000 O\n0.688065 0.605802 0.500000 O\n0.917737 0.311935 0.500000 O\n0.917737 0.605802 0.000000 O\n0.394198 0.082263 0.500000 O\n0.605802 0.917737 0.500000 O\n0.311935 0.394198 0.500000 O\n0.082263 0.688065 0.500000 O\n0.900227 0.371037 0.687817 O\n0.906807 0.189032 0.132072 O\n0.282225 0.093193 0.132072 O\n0.717775 0.906807 0.132072 O\n0.093193 0.810968 0.132072 O\n0.906807 0.717775 0.367928 O\n0.810968 0.093193 0.367928 O\n0.810968 0.717775 0.132072 O\n0.282225 0.189032 0.367928 O\n0.717775 0.810968 0.367928 O\n0.093193 0.282225 0.367928 O\n0.189032 0.906807 0.367928 O\n0.810968 0.717775 0.867928 O\n0.093193 0.810968 0.867928 O\n0.717775 0.906807 0.867928 O\n0.282225 0.093193 0.867928 O\n0.906807 0.189032 0.867928 O\n0.099773 0.470811 0.187817 O\n",
"nsites": 96,
"nelements": 5,
"elements": [
"K",
"Na",
"Si",
"B",
"O"
],
"chemical_system": "B-K-Na-O-Si",
"density": 2.4327707339349747,
"density_atomic": 0.07524978475144839,
"volume": 1275.7511575227757,
"volume_molar": 8.002867755557382,
"formula_full": "K2 Na4 Si24 B6 O60",
"formula_reduced": "KNa2Si12(BO10)3",
"formula_anonymous": "AB2C3D12E30",
"energy": -774.3981363,
"energy_per_atom": -8.066647253125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -733.1781363,
"band_gap": 5.124700000000001,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:19.625000Z",
"spacegroup": 192
},
{
"id": "mp-979340",
"created_at": "2022-09-04T14:43:39.752732Z",
"structure_string": "Sr16 Li8 Ta8 N24 F8\n1.0\n5.665523 0.000000 0.000000\n0.000000 10.836870 0.000000\n0.000000 0.000000 16.003294\nSr Li Ta N F\n16 8 8 24 8\ndirect\n0.781913 0.870458 0.715808 Sr\n0.218087 0.629542 0.215808 Sr\n0.718087 0.370458 0.284192 Sr\n0.281913 0.129542 0.784192 Sr\n0.218087 0.129542 0.284192 Sr\n0.781913 0.370458 0.784192 Sr\n0.281913 0.629542 0.715808 Sr\n0.718087 0.870458 0.215808 Sr\n0.707385 0.050026 0.414938 Sr\n0.292615 0.449974 0.914938 Sr\n0.792615 0.550026 0.585062 Sr\n0.207385 0.949974 0.085062 Sr\n0.292615 0.949974 0.585062 Sr\n0.707385 0.550026 0.085062 Sr\n0.207385 0.449974 0.414938 Sr\n0.792615 0.050026 0.914938 Sr\n0.212081 0.165492 0.479479 Li\n0.787919 0.334508 0.979479 Li\n0.287919 0.665492 0.520521 Li\n0.712081 0.834508 0.020521 Li\n0.787919 0.834508 0.520521 Li\n0.212081 0.665492 0.020521 Li\n0.712081 0.334508 0.479479 Li\n0.287919 0.165492 0.979479 Li\n0.834669 0.155559 0.634762 Ta\n0.165331 0.344441 0.134762 Ta\n0.665331 0.655559 0.365238 Ta\n0.334669 0.844441 0.865238 Ta\n0.165331 0.844441 0.365238 Ta\n0.834669 0.655559 0.865238 Ta\n0.334669 0.344441 0.634762 Ta\n0.665331 0.155559 0.134762 Ta\n0.805724 0.117796 0.751890 N\n0.194276 0.382204 0.251890 N\n0.694276 0.617796 0.248110 N\n0.305724 0.882204 0.748110 N\n0.194276 0.882204 0.248110 N\n0.805724 0.617796 0.748110 N\n0.305724 0.382204 0.751890 N\n0.694276 0.117796 0.251890 N\n0.748002 0.006945 0.575394 N\n0.251998 0.493055 0.075394 N\n0.751998 0.506945 0.424606 N\n0.248002 0.993055 0.924606 N\n0.251998 0.993055 0.424606 N\n0.748002 0.506945 0.924606 N\n0.248002 0.493055 0.575394 N\n0.751998 0.006945 0.075394 N\n0.178155 0.179708 0.612808 N\n0.821845 0.320292 0.112808 N\n0.321845 0.679708 0.387192 N\n0.678155 0.820292 0.887192 N\n0.821845 0.820292 0.387192 N\n0.178155 0.679708 0.887192 N\n0.678155 0.320292 0.612808 N\n0.321845 0.179708 0.112808 N\n0.962168 0.245082 0.418555 F\n0.037832 0.254918 0.918555 F\n0.537832 0.745082 0.581445 F\n0.462168 0.754918 0.081445 F\n0.037832 0.754918 0.581445 F\n0.962168 0.745082 0.081445 F\n0.462168 0.254918 0.418555 F\n0.537832 0.245082 0.918555 F\n",
"nsites": 64,
"nelements": 5,
"elements": [
"Sr",
"Li",
"Ta",
"N",
"F"
],
"chemical_system": "F-Li-N-Sr-Ta",
"density": 5.73459328774316,
"density_atomic": 0.06513684508724776,
"volume": 982.5468199185115,
"volume_molar": 9.245367582561949,
"formula_full": "Sr16 Li8 Ta8 N24 F8",
"formula_reduced": "Sr2LiTaN3F",
"formula_anonymous": "ABCD2E3",
"energy": -468.14534828,
"energy_per_atom": -7.314771066875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -455.78534828,
"band_gap": 2.5637,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:22.971000Z",
"spacegroup": 61
},
{
"id": "mp-626495",
"created_at": "2022-09-04T14:43:57.503201Z",
"structure_string": "Fe4 H4 O8\n1.0\n3.956205 -0.023506 3.143460\n-3.939274 -0.022470 3.121363\n0.005168 -6.589502 1.610007\nFe H O\n4 4 8\ndirect\n0.036274 0.786219 0.362654 Fe\n0.963726 0.213781 0.637346 Fe\n0.536274 0.286219 0.362649 Fe\n0.463726 0.713781 0.637351 Fe\n0.376848 0.126733 0.020118 H\n0.876846 0.626731 0.020119 H\n0.623153 0.873267 0.979882 H\n0.123154 0.373269 0.979881 H\n0.231836 0.981863 0.568682 O\n0.731835 0.481862 0.568682 O\n0.768164 0.018137 0.431318 O\n0.268165 0.518138 0.431318 O\n0.337758 0.087551 0.168421 O\n0.837759 0.587550 0.168419 O\n0.662242 0.912449 0.831579 O\n0.162241 0.412450 0.831581 O\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Fe",
"H",
"O"
],
"chemical_system": "Fe-H-O",
"density": 3.627837703354646,
"density_atomic": 0.0983541765713841,
"volume": 162.6773824738131,
"volume_molar": 6.1229130982853714,
"formula_full": "Fe4 H4 O8",
"formula_reduced": "FeHO2",
"formula_anonymous": "ABC2",
"energy": -110.95172595,
"energy_per_atom": -6.934482871875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -96.43172595,
"band_gap": 1.9086,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:34.851000Z",
"spacegroup": 11
}
]
}