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=-volume_molar&page=12097",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-volume_molar&page=12095",
"results": [
{
"id": "mp-1234382",
"created_at": "2022-09-04T14:41:55.987512Z",
"structure_string": "Mg1 Al4 H12 O12\n1.0\n-4.431002 3.096708 5.240689\n4.696269 -2.103334 5.564296\n4.246152 1.974504 -6.509980\nMg Al H O\n1 4 12 12\ndirect\n0.984270 0.349432 0.806445 Mg\n0.510117 0.826286 0.330409 Al\n0.478378 0.156553 0.641615 Al\n0.993188 0.670120 0.640678 Al\n0.990519 0.326778 0.309241 Al\n0.099077 0.054719 0.825845 H\n0.937868 0.975390 0.272706 H\n0.532214 0.511209 0.844482 H\n0.451124 0.433950 0.224674 H\n0.135998 0.689919 0.442142 H\n0.706281 0.302474 0.341304 H\n0.412607 0.153827 0.265044 H\n0.624191 0.877898 0.735236 H\n0.506325 0.913022 0.051824 H\n0.418202 0.207676 0.928447 H\n0.076967 0.234229 0.059012 H\n0.933447 0.699514 0.933815 H\n0.934707 0.910374 0.645718 O\n0.043313 0.066133 0.288073 O\n0.426114 0.408188 0.651350 O\n0.575678 0.587555 0.342230 O\n0.007057 0.596760 0.402104 O\n0.935695 0.372047 0.522291 O\n0.535336 0.115480 0.432462 O\n0.467703 0.886072 0.549291 O\n0.424096 0.789694 0.019678 O\n0.557059 0.187251 0.937191 O\n0.932294 0.295600 0.021175 O\n0.063857 0.661035 0.942344 O\n",
"nsites": 29,
"nelements": 4,
"elements": [
"Mg",
"Al",
"H",
"O"
],
"chemical_system": "Al-H-Mg-O",
"density": 2.2227643254284404,
"density_atomic": 0.11542253612218868,
"volume": 251.25076067727363,
"volume_molar": 5.217473954674534,
"formula_full": "Mg1 Al4 H12 O12",
"formula_reduced": "MgAl4(HO)12",
"formula_anonymous": "AB4C12D12",
"energy": -171.53123763,
"energy_per_atom": -5.914870263103448,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -163.28723763,
"band_gap": 1.1046000000000005,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:29.020000Z",
"spacegroup": 1
},
{
"id": "mp-626421",
"created_at": "2022-09-04T14:39:49.386947Z",
"structure_string": "Yb2 H6 O6\n1.0\n3.539434 0.000000 0.000000\n0.000000 6.196470 0.000000\n0.000000 2.975511 5.530413\nYb H O\n2 6 6\ndirect\n0.750000 0.346066 0.321466 Yb\n0.250000 0.653934 0.678534 Yb\n0.750000 0.876356 0.317841 H\n0.750000 0.267710 0.846569 H\n0.750000 0.856207 0.874377 H\n0.250000 0.123644 0.682159 H\n0.250000 0.732290 0.153431 H\n0.250000 0.143793 0.125623 H\n0.750000 0.697310 0.392420 O\n0.750000 0.374265 0.922213 O\n0.750000 0.922382 0.698000 O\n0.250000 0.302690 0.607580 O\n0.250000 0.625735 0.077787 O\n0.250000 0.077618 0.302000 O\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Yb",
"H",
"O"
],
"chemical_system": "H-O-Yb",
"density": 6.134958164241505,
"density_atomic": 0.11542298486900547,
"volume": 121.29299910142437,
"volume_molar": 5.217453669938079,
"formula_full": "Yb2 H6 O6",
"formula_reduced": "Yb(HO)3",
"formula_anonymous": "AB3C3",
"energy": -77.73148064,
"energy_per_atom": -5.552248617142857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -73.60948064,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9999283,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:41.743000Z",
"spacegroup": 11
},
{
"id": "mp-722977",
"created_at": "2022-09-04T14:40:28.554304Z",
"structure_string": "Na8 Si4 H72 O48\n1.0\n-5.763726 5.861696 8.461634\n5.763726 -5.861696 8.461634\n5.763726 5.861696 -8.461634\nNa Si H O\n8 4 72 48\ndirect\n0.192498 0.906213 0.466270 Na\n0.560057 0.593787 0.786285 Na\n0.939943 0.726228 0.033730 Na\n0.307502 0.773772 0.713715 Na\n0.807502 0.093787 0.533730 Na\n0.439943 0.406213 0.213715 Na\n0.060057 0.273772 0.966270 Na\n0.692498 0.226228 0.286285 Na\n0.128617 0.250000 0.378617 Si\n0.371383 0.750000 0.121383 Si\n0.871383 0.750000 0.621383 Si\n0.628617 0.250000 0.878617 Si\n0.244092 0.357318 0.649418 H\n0.292100 0.142682 0.386774 H\n0.207900 0.594674 0.850582 H\n0.255908 0.905326 0.113226 H\n0.755908 0.642682 0.350582 H\n0.707900 0.857318 0.613226 H\n0.792100 0.405326 0.149418 H\n0.744092 0.094674 0.886774 H\n0.360549 0.945591 0.381816 H\n0.436225 0.554409 0.914958 H\n0.063775 0.978733 0.118184 H\n0.139451 0.521267 0.585042 H\n0.639451 0.054409 0.618184 H\n0.563775 0.445591 0.085042 H\n0.936225 0.021267 0.881816 H\n0.860549 0.478733 0.414958 H\n0.439838 0.099199 0.547292 H\n0.448093 0.400801 0.840639 H\n0.051907 0.892546 0.952708 H\n0.060162 0.607454 0.659361 H\n0.560162 0.900801 0.452708 H\n0.551907 0.599199 0.159361 H\n0.948093 0.107454 0.047292 H\n0.939838 0.392546 0.340639 H\n0.334257 0.187218 0.764405 H\n0.577187 0.312782 0.647038 H\n0.922813 0.569852 0.735595 H\n0.165743 0.930148 0.852962 H\n0.665743 0.812782 0.235595 H\n0.422813 0.687218 0.352962 H\n0.077187 0.430148 0.264405 H\n0.834257 0.069852 0.147038 H\n0.192793 0.173845 0.623023 H\n0.449177 0.326155 0.518948 H\n0.050823 0.569770 0.876977 H\n0.307207 0.930230 0.981052 H\n0.807207 0.826155 0.376977 H\n0.550823 0.673845 0.481052 H\n0.949177 0.430230 0.123023 H\n0.692793 0.069770 0.018948 H\n0.997609 0.273845 0.539514 H\n0.265670 0.226155 0.223765 H\n0.234330 0.458095 0.960486 H\n0.502391 0.041905 0.276235 H\n0.002391 0.726155 0.460486 H\n0.734330 0.773845 0.776235 H\n0.765670 0.541905 0.039514 H\n0.497609 0.958095 0.723765 H\n0.926697 0.356896 0.625366 H\n0.268471 0.143104 0.069801 H\n0.231529 0.301331 0.874634 H\n0.573303 0.198669 0.430199 H\n0.073303 0.643104 0.374634 H\n0.731529 0.856896 0.930199 H\n0.768471 0.698669 0.125366 H\n0.426697 0.801331 0.569801 H\n0.986565 0.000496 0.271864 H\n0.271368 0.499504 0.486069 H\n0.228632 0.714701 0.228136 H\n0.513435 0.785299 0.013931 H\n0.013435 0.999504 0.728136 H\n0.728632 0.500496 0.513931 H\n0.771368 0.285299 0.771864 H\n0.486565 0.214701 0.986069 H\n0.905477 0.917867 0.296324 H\n0.378457 0.582133 0.487610 H\n0.121543 0.609152 0.203676 H\n0.594523 0.890848 0.012390 H\n0.094523 0.082133 0.703676 H\n0.621543 0.417867 0.512390 H\n0.878457 0.390848 0.796324 H\n0.405477 0.109152 0.987610 H\n0.157769 0.275766 0.547462 O\n0.271697 0.224234 0.382003 O\n0.228303 0.610307 0.952538 O\n0.342231 0.889693 0.117997 O\n0.842231 0.724234 0.452538 O\n0.728303 0.775766 0.617997 O\n0.771697 0.389693 0.047462 O\n0.657769 0.110307 0.882003 O\n0.999647 0.107266 0.220026 O\n0.112760 0.392734 0.392381 O\n0.387240 0.779621 0.279974 O\n0.500353 0.720379 0.107619 O\n0.000353 0.892734 0.779974 O\n0.887240 0.607266 0.607619 O\n0.612760 0.220379 0.720026 O\n0.499647 0.279621 0.892381 O\n0.345607 0.034422 0.445993 O\n0.411570 0.465578 0.811185 O\n0.088430 0.899614 0.054007 O\n0.154393 0.600386 0.688815 O\n0.654393 0.965578 0.554007 O\n0.588430 0.534422 0.188815 O\n0.911570 0.100386 0.945993 O\n0.845607 0.399614 0.311185 O\n0.230005 0.141358 0.693730 O\n0.552372 0.358642 0.588647 O\n0.947628 0.536275 0.806270 O\n0.269995 0.963725 0.911353 O\n0.769995 0.858642 0.306270 O\n0.447628 0.641358 0.411353 O\n0.052372 0.463725 0.193730 O\n0.730005 0.036275 0.088647 O\n0.909051 0.266841 0.529170 O\n0.262329 0.233159 0.142210 O\n0.237671 0.379881 0.970830 O\n0.590949 0.120119 0.357790 O\n0.090949 0.733159 0.470830 O\n0.737671 0.766841 0.857790 O\n0.762329 0.620119 0.029170 O\n0.409051 0.879881 0.642210 O\n0.984234 0.926582 0.289519 O\n0.362937 0.573418 0.557652 O\n0.137063 0.694715 0.210481 O\n0.515766 0.805285 0.942348 O\n0.015766 0.073418 0.710481 O\n0.637063 0.426582 0.442348 O\n0.862937 0.305285 0.789519 O\n0.484234 0.194715 0.057652 O\n",
"nsites": 132,
"nelements": 4,
"elements": [
"Na",
"Si",
"H",
"O"
],
"chemical_system": "H-Na-O-Si",
"density": 1.6507962579317825,
"density_atomic": 0.11543382467029721,
"volume": 1143.5123143239791,
"volume_molar": 5.216963725494217,
"formula_full": "Na8 Si4 H72 O48",
"formula_reduced": "Na2Si(H3O2)6",
"formula_anonymous": "AB2C12D18",
"energy": -715.57351994,
"energy_per_atom": -5.4210115146969695,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -682.59751994,
"band_gap": 4.7453,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:00.361000Z",
"spacegroup": 73
},
{
"id": "mp-850062",
"created_at": "2022-09-04T14:46:14.211743Z",
"structure_string": "Li5 Ni5 O10\n1.0\n4.992097 0.000000 0.000000\n-1.579155 5.595114 0.000000\n-0.864614 -1.762793 6.202433\nLi Ni O\n5 5 10\ndirect\n0.000000 0.000000 0.000000 Li\n0.201540 0.399321 0.397050 Li\n0.395188 0.795317 0.797153 Li\n0.604812 0.204683 0.202847 Li\n0.798460 0.600679 0.602950 Li\n0.401228 0.302273 0.799527 Ni\n0.598772 0.697727 0.200473 Ni\n0.801425 0.101128 0.599901 Ni\n0.000000 0.500000 0.000000 Ni\n0.198575 0.898872 0.400099 Ni\n0.905220 0.550768 0.276938 O\n0.909764 0.038801 0.319159 O\n0.094780 0.449232 0.723062 O\n0.090236 0.961199 0.680841 O\n0.284692 0.362622 0.089929 O\n0.278018 0.824363 0.104752 O\n0.512579 0.233547 0.504240 O\n0.487421 0.766453 0.495760 O\n0.721982 0.175637 0.895248 O\n0.715308 0.637378 0.910071 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Li",
"Ni",
"O"
],
"chemical_system": "Li-Ni-O",
"density": 4.679102823743937,
"density_atomic": 0.11544522086682503,
"volume": 173.24233822612322,
"volume_molar": 5.216448731946213,
"formula_full": "Li5 Ni5 O10",
"formula_reduced": "LiNiO2",
"formula_anonymous": "ABC2",
"energy": -117.70242954,
"energy_per_atom": -5.885121477,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -98.12742954,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.9999149,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:30.667000Z",
"spacegroup": 2
},
{
"id": "mp-853240",
"created_at": "2022-09-04T14:39:31.461244Z",
"structure_string": "Li4 Co4 O8\n1.0\n0.022812 3.355164 -4.790231\n-2.877914 5.018151 -0.032839\n5.847381 -0.050828 -0.063597\nLi Co O\n4 4 8\ndirect\n0.500021 0.000014 0.999992 Li\n0.500020 0.499982 0.499957 Li\n0.000036 0.999983 0.999974 Li\n0.500007 0.500010 0.999976 Li\n0.000012 0.499993 0.999985 Co\n0.000009 0.499995 0.499990 Co\n0.500006 0.999996 0.499984 Co\n0.000008 0.000001 0.499990 Co\n0.769463 0.983483 0.259502 O\n0.756535 0.517618 0.249498 O\n0.223982 0.516261 0.246980 O\n0.768325 0.982871 0.726135 O\n0.231684 0.017131 0.273842 O\n0.776035 0.483745 0.753001 O\n0.243502 0.482365 0.750476 O\n0.230548 0.016505 0.740477 O\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Li",
"Co",
"O"
],
"chemical_system": "Co-Li-O",
"density": 4.690605360449198,
"density_atomic": 0.11544547396346594,
"volume": 138.59356673491925,
"volume_molar": 5.216437295675858,
"formula_full": "Li4 Co4 O8",
"formula_reduced": "LiCoO2",
"formula_anonymous": "ABC2",
"energy": -103.0932079,
"energy_per_atom": -6.44332549375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -91.0452079,
"band_gap": 1.8839,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003317,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:36.134000Z",
"spacegroup": 74
},
{
"id": "mp-756931",
"created_at": "2022-09-04T14:45:54.624022Z",
"structure_string": "Li5 Ni7 O12\n1.0\n4.361475 2.518688 0.000000\n-4.361475 2.518688 0.000000\n0.000000 1.682671 9.462016\nLi Ni O\n5 7 12\ndirect\n0.840826 0.661177 0.251438 Li\n0.661819 0.836540 0.749303 Li\n0.338823 0.159174 0.748562 Li\n0.163460 0.338181 0.250697 Li\n0.084373 0.915627 0.500000 Li\n0.916524 0.083476 0.000000 Ni\n0.000101 0.503382 0.747756 Ni\n0.745526 0.254474 0.500000 Ni\n0.496618 0.999899 0.252244 Ni\n0.584459 0.415541 0.000000 Ni\n0.417937 0.582063 0.500000 Ni\n0.251709 0.748291 0.000000 Ni\n0.019226 0.227476 0.618032 O\n0.772524 0.980774 0.381968 O\n0.859199 0.357982 0.129290 O\n0.642018 0.140801 0.870710 O\n0.693857 0.521008 0.613086 O\n0.478992 0.306143 0.386914 O\n0.523621 0.712853 0.115726 O\n0.287147 0.476379 0.884274 O\n0.367457 0.845000 0.620782 O\n0.155000 0.632543 0.379218 O\n0.215980 0.017196 0.120048 O\n0.982804 0.784020 0.879952 O\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Li",
"Ni",
"O"
],
"chemical_system": "Li-Ni-O",
"density": 5.092640309034256,
"density_atomic": 0.11544890217508079,
"volume": 207.88417687682707,
"volume_molar": 5.216282395537457,
"formula_full": "Li5 Ni7 O12",
"formula_reduced": "Li5Ni7O12",
"formula_anonymous": "A5B7C12",
"energy": -143.84971865,
"energy_per_atom": -5.993738277083334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -117.81871865,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.9998826,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:13.242000Z",
"spacegroup": 5
},
{
"id": "mp-736513",
"created_at": "2022-09-04T14:39:32.316524Z",
"structure_string": "Co1 B12 H28 N2 O30\n1.0\n11.141408 0.000000 0.000000\n-2.437001 7.534261 0.000000\n-0.645185 -0.262056 7.532662\nCo B H N O\n1 12 28 2 30\ndirect\n0.000000 0.000000 0.000000 Co\n0.829196 0.884059 0.298414 B\n0.170804 0.115941 0.701586 B\n0.669519 0.795663 0.987265 B\n0.330481 0.204337 0.012735 B\n0.872046 0.651773 0.108483 B\n0.127954 0.348227 0.891517 B\n0.891641 0.715323 0.435381 B\n0.108359 0.284677 0.564619 B\n0.538964 0.955009 0.237802 B\n0.461036 0.044991 0.762198 B\n0.649712 0.560613 0.856342 B\n0.350288 0.439387 0.143658 B\n0.023604 0.031922 0.349280 H\n0.976396 0.968078 0.650720 H\n0.719780 0.896962 0.816329 H\n0.280220 0.103038 0.183671 H\n0.119933 0.603327 0.038271 H\n0.880067 0.396673 0.961729 H\n0.886983 0.744596 0.697192 H\n0.113017 0.255404 0.302808 H\n0.386843 0.059388 0.422858 H\n0.613157 0.940612 0.577142 H\n0.611669 0.375078 0.705761 H\n0.388331 0.624922 0.294239 H\n0.683316 0.438246 0.482383 H\n0.316684 0.561754 0.517617 H\n0.785865 0.479629 0.316020 H\n0.214135 0.520371 0.683980 H\n0.823770 0.342966 0.354590 H\n0.176230 0.657034 0.645410 H\n0.619645 0.360227 0.269925 H\n0.380355 0.639773 0.730075 H\n0.694977 0.122560 0.032881 H\n0.305023 0.877440 0.967119 H\n0.868286 0.211129 0.028973 H\n0.131714 0.788871 0.971027 H\n0.706693 0.146149 0.537132 H\n0.293307 0.853851 0.462868 H\n0.795378 0.230377 0.720664 H\n0.204622 0.769623 0.279336 H\n0.728202 0.403803 0.354807 N\n0.271798 0.596197 0.645193 N\n0.971959 0.962325 0.246381 O\n0.028041 0.037675 0.753619 O\n0.793186 0.855505 0.884146 O\n0.206814 0.144495 0.115854 O\n0.055310 0.679705 0.059187 O\n0.944690 0.320295 0.940813 O\n0.915684 0.679835 0.585754 O\n0.084316 0.320165 0.414246 O\n0.403540 0.033149 0.293494 O\n0.596460 0.966851 0.706506 O\n0.576979 0.460503 0.715739 O\n0.423021 0.539497 0.284261 O\n0.884134 0.840912 0.446018 O\n0.115866 0.159088 0.553982 O\n0.672214 0.955706 0.357462 O\n0.327786 0.044294 0.642538 O\n0.534083 0.881593 0.064146 O\n0.465917 0.118407 0.935854 O\n0.585305 0.675676 0.873187 O\n0.414695 0.324324 0.126813 O\n0.873538 0.620973 0.275619 O\n0.126462 0.379027 0.724381 O\n0.776365 0.546383 0.971897 O\n0.223635 0.453617 0.028103 O\n0.777034 0.772323 0.135517 O\n0.222966 0.227677 0.864483 O\n0.820077 0.141600 0.077260 O\n0.179923 0.858400 0.922740 O\n0.709457 0.229611 0.625733 O\n0.290543 0.770389 0.374267 O\n",
"nsites": 73,
"nelements": 5,
"elements": [
"Co",
"B",
"H",
"N",
"O"
],
"chemical_system": "B-Co-H-N-O",
"density": 1.9036527979396212,
"density_atomic": 0.11544992105745852,
"volume": 632.3087909576697,
"volume_molar": 5.216236360181509,
"formula_full": "Co1 B12 H28 N2 O30",
"formula_reduced": "CoB12H28(NO15)2",
"formula_anonymous": "AB2C12D28E30",
"energy": -392.67596309,
"energy_per_atom": -5.379122782054794,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -370.42796309,
"band_gap": 0.6787999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.9998964,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:37.727000Z",
"spacegroup": 2
},
{
"id": "mp-780142",
"created_at": "2022-09-04T14:45:21.491976Z",
"structure_string": "Li20 Ni16 O32\n1.0\n8.382228 0.000000 0.000000\n0.000000 8.382228 0.000000\n0.000000 0.000000 8.382228\nLi Ni O\n20 16 32\ndirect\n0.053187 0.053187 0.053187 Li\n0.139363 0.375000 0.389363 Li\n0.125000 0.610637 0.639363 Li\n0.110637 0.860637 0.875000 Li\n0.196813 0.196813 0.196813 Li\n0.303187 0.803187 0.696813 Li\n0.389363 0.139363 0.375000 Li\n0.375000 0.389363 0.139363 Li\n0.360637 0.625000 0.889363 Li\n0.446813 0.946813 0.553187 Li\n0.553187 0.446813 0.946813 Li\n0.639363 0.125000 0.610637 Li\n0.625000 0.889363 0.360637 Li\n0.610637 0.639363 0.125000 Li\n0.696813 0.303187 0.803187 Li\n0.803187 0.696813 0.303187 Li\n0.889363 0.360637 0.625000 Li\n0.875000 0.110637 0.860637 Li\n0.860637 0.875000 0.110637 Li\n0.946813 0.553187 0.446813 Li\n0.125000 0.875000 0.375000 Ni\n0.375000 0.125000 0.875000 Ni\n0.625000 0.625000 0.625000 Ni\n0.875000 0.375000 0.125000 Ni\n0.124058 0.125942 0.625000 Ni\n0.125000 0.375942 0.874058 Ni\n0.125942 0.625000 0.124058 Ni\n0.374058 0.375000 0.624058 Ni\n0.375000 0.624058 0.374058 Ni\n0.375942 0.874058 0.125000 Ni\n0.624058 0.374058 0.375000 Ni\n0.625000 0.124058 0.125942 Ni\n0.625942 0.875000 0.875942 Ni\n0.874058 0.125000 0.375942 Ni\n0.875000 0.875942 0.625942 Ni\n0.875942 0.625942 0.875000 Ni\n0.118225 0.115209 0.386828 O\n0.113172 0.881775 0.615209 O\n0.122026 0.622026 0.877974 O\n0.134791 0.131775 0.863172 O\n0.115209 0.386828 0.118225 O\n0.127974 0.372026 0.627974 O\n0.136828 0.634791 0.368225 O\n0.131775 0.863172 0.134791 O\n0.368225 0.136828 0.634791 O\n0.363172 0.365209 0.868225 O\n0.372026 0.627974 0.127974 O\n0.384791 0.613172 0.618225 O\n0.365209 0.868225 0.363172 O\n0.377974 0.377974 0.377974 O\n0.386828 0.118225 0.115209 O\n0.381775 0.884791 0.886828 O\n0.618225 0.384791 0.613172 O\n0.613172 0.618225 0.384791 O\n0.622026 0.877974 0.122026 O\n0.634791 0.368225 0.136828 O\n0.615209 0.113172 0.881775 O\n0.627974 0.127974 0.372026 O\n0.636828 0.865209 0.631775 O\n0.631775 0.636828 0.865209 O\n0.868225 0.363172 0.365209 O\n0.863172 0.134791 0.131775 O\n0.872026 0.872026 0.872026 O\n0.884791 0.886828 0.381775 O\n0.865209 0.631775 0.636828 O\n0.877974 0.122026 0.622026 O\n0.886828 0.381775 0.884791 O\n0.881775 0.615209 0.113172 O\n",
"nsites": 68,
"nelements": 3,
"elements": [
"Li",
"Ni",
"O"
],
"chemical_system": "Li-Ni-O",
"density": 4.482694958600987,
"density_atomic": 0.11545972101326717,
"volume": 588.9499766952174,
"volume_molar": 5.215793618025469,
"formula_full": "Li20 Ni16 O32",
"formula_reduced": "Li5(NiO2)4",
"formula_anonymous": "A4B5C8",
"energy": -391.46048602,
"energy_per_atom": -5.7567718532352945,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -328.82048602,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 20.0239839,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:08.853000Z",
"spacegroup": 212
},
{
"id": "mp-1001581",
"created_at": "2022-09-04T14:45:55.790727Z",
"structure_string": "Li1 C6\n1.0\n2.161647 -3.744082 0.000000\n2.161647 3.744082 0.000000\n0.000000 0.000000 3.745368\nLi C\n1 6\ndirect\n0.000000 0.000000 0.000000 Li\n0.000000 0.333550 0.500000 C\n0.666450 0.666450 0.500000 C\n0.333550 0.000000 0.500000 C\n0.000000 0.666450 0.500000 C\n0.333550 0.333550 0.500000 C\n0.666450 0.000000 0.500000 C\n",
"nsites": 7,
"nelements": 2,
"elements": [
"Li",
"C"
],
"chemical_system": "C-Li",
"density": 2.1639646240604624,
"density_atomic": 0.11546315557937004,
"volume": 60.62540006702103,
"volume_molar": 5.215638469070201,
"formula_full": "Li1 C6",
"formula_reduced": "LiC6",
"formula_anonymous": "AB6",
"energy": -57.29369405,
"energy_per_atom": -8.184813435714286,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -57.29369405,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003335,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:09.877000Z",
"spacegroup": 191
},
{
"id": "mp-541848",
"created_at": "2022-09-04T14:41:50.066135Z",
"structure_string": "B108\n1.0\n10.364638 -5.217886 0.000000\n10.364638 5.217886 0.000000\n7.737790 0.000000 8.647466\nB\n108\ndirect\n0.295736 0.974336 0.132913 B\n0.974336 0.132913 0.295736 B\n0.132913 0.295736 0.974336 B\n0.025664 0.704264 0.867087 B\n0.704264 0.867087 0.025664 B\n0.867087 0.025664 0.704264 B\n0.704264 0.025664 0.867087 B\n0.025664 0.867087 0.704264 B\n0.867087 0.704264 0.025664 B\n0.974336 0.295736 0.132913 B\n0.295736 0.132913 0.974336 B\n0.132913 0.974336 0.295736 B\n0.474969 0.642454 0.940726 B\n0.642454 0.940726 0.474969 B\n0.940726 0.474969 0.642454 B\n0.357546 0.525031 0.059274 B\n0.525031 0.059274 0.357546 B\n0.059274 0.357546 0.525031 B\n0.525031 0.357546 0.059274 B\n0.357546 0.059274 0.525031 B\n0.059274 0.525031 0.357546 B\n0.642454 0.474969 0.940726 B\n0.474969 0.940726 0.642454 B\n0.940726 0.642454 0.474969 B\n0.325586 0.790869 0.054288 B\n0.790869 0.054288 0.325586 B\n0.054288 0.325586 0.790869 B\n0.209131 0.674414 0.945712 B\n0.674414 0.945712 0.209131 B\n0.945712 0.209131 0.674414 B\n0.674414 0.209131 0.945712 B\n0.209131 0.945712 0.674414 B\n0.945712 0.674414 0.209131 B\n0.790869 0.325586 0.054288 B\n0.325586 0.054288 0.790869 B\n0.054288 0.790869 0.325586 B\n0.466115 0.696334 0.250746 B\n0.696334 0.250746 0.466115 B\n0.250746 0.466115 0.696334 B\n0.303666 0.533885 0.749254 B\n0.533885 0.749254 0.303666 B\n0.749254 0.303666 0.533885 B\n0.533885 0.303666 0.749254 B\n0.303666 0.749254 0.533885 B\n0.749254 0.533885 0.303666 B\n0.696334 0.466115 0.250746 B\n0.466115 0.250746 0.696334 B\n0.250746 0.696334 0.466115 B\n0.639366 0.044409 0.044409 B\n0.044409 0.044409 0.639366 B\n0.044409 0.639366 0.044409 B\n0.955591 0.360634 0.955591 B\n0.360634 0.955591 0.955591 B\n0.955591 0.955591 0.360634 B\n0.687505 0.235614 0.235614 B\n0.235614 0.235614 0.687505 B\n0.235614 0.687505 0.235614 B\n0.764386 0.312495 0.764386 B\n0.312495 0.764386 0.764386 B\n0.764386 0.764386 0.312495 B\n0.494492 0.661997 0.661997 B\n0.661997 0.661997 0.494492 B\n0.661997 0.494492 0.661997 B\n0.338003 0.505508 0.338003 B\n0.505508 0.338003 0.338003 B\n0.338003 0.338003 0.505508 B\n0.772641 0.466183 0.466183 B\n0.466183 0.466183 0.772641 B\n0.466183 0.772641 0.466183 B\n0.533817 0.227359 0.533817 B\n0.227359 0.533817 0.533817 B\n0.533817 0.533817 0.227359 B\n0.830127 0.118810 0.118810 B\n0.118810 0.118810 0.830127 B\n0.118810 0.830127 0.118810 B\n0.881190 0.169873 0.881190 B\n0.169873 0.881190 0.881190 B\n0.881190 0.881190 0.169873 B\n0.845853 0.321422 0.321422 B\n0.321422 0.321422 0.845853 B\n0.321422 0.845853 0.321422 B\n0.678578 0.154147 0.678578 B\n0.154147 0.678578 0.678578 B\n0.678578 0.678578 0.154147 B\n0.433549 0.848640 0.848640 B\n0.848640 0.848640 0.433549 B\n0.848640 0.433549 0.848640 B\n0.151360 0.566451 0.151360 B\n0.566451 0.151360 0.151360 B\n0.151360 0.151360 0.566451 B\n0.803034 0.256118 0.256118 B\n0.256118 0.256118 0.803034 B\n0.256118 0.803034 0.256118 B\n0.743882 0.196966 0.743882 B\n0.196966 0.743882 0.743882 B\n0.743882 0.743882 0.196966 B\n0.886854 0.502086 0.502086 B\n0.502086 0.502086 0.886854 B\n0.502086 0.886854 0.502086 B\n0.497914 0.113146 0.497914 B\n0.113146 0.497914 0.497914 B\n0.497914 0.497914 0.113146 B\n0.217967 0.945162 0.945162 B\n0.945162 0.945162 0.217967 B\n0.945162 0.217967 0.945162 B\n0.054838 0.782033 0.054838 B\n0.782033 0.054838 0.054838 B\n0.054838 0.054838 0.782033 B\n",
"nsites": 108,
"nelements": 1,
"elements": [
"B"
],
"chemical_system": "B",
"density": 2.0728655638133757,
"density_atomic": 0.11546654524239017,
"volume": 935.335856574593,
"volume_molar": 5.21548535756238,
"formula_full": "B108",
"formula_reduced": "B",
"formula_anonymous": "A",
"energy": -644.79422127,
"energy_per_atom": -5.970316863611111,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -644.79422127,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001925,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:26.472000Z",
"spacegroup": 166
},
{
"id": "mp-1280637",
"created_at": "2022-09-04T14:40:12.296913Z",
"structure_string": "Li8 Mg2 Ni6 O16\n1.0\n-2.902799 5.027898 -0.000174\n-2.922491 -1.687499 4.801672\n5.738771 3.313188 4.716055\nLi Mg Ni O\n8 2 6 16\ndirect\n0.250003 0.250011 0.250011 Li\n0.750007 0.749952 0.750029 Li\n0.250012 0.749989 0.749995 Li\n0.750005 0.249987 0.250046 Li\n0.000249 0.999897 0.500045 Li\n0.499766 0.500097 0.000001 Li\n0.999771 0.499955 0.000069 Li\n0.500228 0.000026 0.500001 Li\n0.249998 0.250032 0.750011 Mg\n0.749972 0.750036 0.250007 Mg\n0.749847 0.250133 0.749966 Ni\n0.000357 0.499815 0.499915 Ni\n0.499630 0.000184 0.999991 Ni\n0.249987 0.749993 0.250097 Ni\n0.999672 0.999782 0.999973 Ni\n0.500338 0.500133 0.500041 Ni\n0.249466 0.740851 0.015693 O\n0.750512 0.240770 0.515710 O\n0.250528 0.759178 0.484282 O\n0.749539 0.259192 0.984314 O\n0.249381 0.213382 0.998785 O\n0.750622 0.713327 0.498794 O\n0.250602 0.286597 0.501199 O\n0.749371 0.786662 0.001182 O\n0.015860 0.520061 0.260763 O\n0.515657 0.020231 0.760808 O\n0.484166 0.980016 0.239174 O\n0.984380 0.479744 0.739156 O\n0.015663 0.979777 0.239160 O\n0.515904 0.479928 0.739224 O\n0.484331 0.520269 0.260799 O\n0.984177 0.019993 0.760757 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Li",
"Mg",
"Ni",
"O"
],
"chemical_system": "Li-Mg-Ni-O",
"density": 4.2680269102842265,
"density_atomic": 0.11547073077136932,
"volume": 277.1265045802786,
"volume_molar": 5.215296309091321,
"formula_full": "Li8 Mg2 Ni6 O16",
"formula_reduced": "Li4MgNi3O8",
"formula_anonymous": "AB3C4D8",
"energy": -187.1497653,
"energy_per_atom": -5.848430165625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -160.9117653,
"band_gap": 0.7586999999999997,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9997019,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:49.463000Z",
"spacegroup": 12
},
{
"id": "mp-1201648",
"created_at": "2022-09-04T14:44:19.785953Z",
"structure_string": "Li4 B4 H48 N16\n1.0\n6.581632 0.000000 0.000000\n0.000000 7.838259 0.000000\n0.000000 0.000000 12.086106\nLi B H N\n4 4 48 16\ndirect\n0.518074 0.265479 0.759230 Li\n0.481926 0.765479 0.240770 Li\n0.518074 0.765479 0.740770 Li\n0.481926 0.265479 0.259230 Li\n0.205153 0.523949 0.000327 B\n0.794847 0.023949 0.999673 B\n0.205153 0.023949 0.499673 B\n0.794847 0.523949 0.500327 B\n0.099850 0.522911 0.085371 H\n0.900150 0.022911 0.914629 H\n0.099850 0.022911 0.414629 H\n0.900150 0.522911 0.585371 H\n0.305757 0.391565 0.995544 H\n0.694243 0.891565 0.004456 H\n0.305757 0.891565 0.504456 H\n0.694243 0.391565 0.495544 H\n0.317951 0.649421 0.001075 H\n0.682049 0.149421 0.998925 H\n0.317951 0.149421 0.498925 H\n0.682049 0.649421 0.501075 H\n0.090758 0.530987 0.919231 H\n0.909242 0.030987 0.080769 H\n0.090758 0.030987 0.580769 H\n0.909242 0.530987 0.419231 H\n0.847920 0.668391 0.844584 H\n0.152080 0.168391 0.155416 H\n0.847920 0.168391 0.655416 H\n0.152080 0.668391 0.344584 H\n0.807823 0.569718 0.725549 H\n0.192177 0.069718 0.274451 H\n0.807823 0.069718 0.774451 H\n0.192177 0.569718 0.225549 H\n0.584406 0.479262 0.916138 H\n0.415594 0.979262 0.083862 H\n0.584406 0.979262 0.583862 H\n0.415594 0.479262 0.416138 H\n0.810675 0.397942 0.894609 H\n0.189325 0.897942 0.105391 H\n0.810675 0.897942 0.605391 H\n0.189325 0.397942 0.394609 H\n0.174792 0.639135 0.655480 H\n0.825208 0.139135 0.344520 H\n0.174792 0.139135 0.844520 H\n0.825208 0.639135 0.155480 H\n0.234190 0.564996 0.779206 H\n0.765810 0.064996 0.220794 H\n0.234190 0.064996 0.720794 H\n0.765810 0.564996 0.279206 H\n0.458813 0.451144 0.594518 H\n0.541187 0.951144 0.405482 H\n0.458813 0.951144 0.905482 H\n0.541187 0.451144 0.094518 H\n0.233102 0.368641 0.617301 H\n0.766898 0.868641 0.382699 H\n0.233102 0.868641 0.882699 H\n0.766898 0.368641 0.117301 H\n0.685585 0.447089 0.855015 N\n0.314415 0.947089 0.144985 N\n0.685585 0.947089 0.644985 N\n0.314415 0.447089 0.355015 N\n0.740465 0.603975 0.798825 N\n0.259535 0.103975 0.201175 N\n0.740465 0.103975 0.701175 N\n0.259535 0.603975 0.298825 N\n0.353239 0.427060 0.655209 N\n0.646761 0.927060 0.344791 N\n0.353239 0.927060 0.844791 N\n0.646761 0.427060 0.155209 N\n0.291949 0.589576 0.701481 N\n0.708051 0.089576 0.298519 N\n0.291949 0.089576 0.798519 N\n0.708051 0.589576 0.201481 N\n",
"nsites": 72,
"nelements": 4,
"elements": [
"Li",
"B",
"H",
"N"
],
"chemical_system": "B-H-Li-N",
"density": 0.9148114287642398,
"density_atomic": 0.1154763084577074,
"volume": 623.5045176073465,
"volume_molar": 5.215044402121304,
"formula_full": "Li4 B4 H48 N16",
"formula_reduced": "LiB(H3N)4",
"formula_anonymous": "ABC4D12",
"energy": -350.49635857,
"energy_per_atom": -4.868004980138888,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -344.72035857,
"band_gap": 5.2719000000000005,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002805,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:33.966000Z",
"spacegroup": 29
}
]
}