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=-decomposes_to&page=11",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-decomposes_to&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-1195373",
"created_at": "2022-09-04T14:43:35.042236Z",
"structure_string": "Th8 Se32 O80\n1.0\n12.078596 0.000000 0.000000\n0.000000 12.613612 0.000000\n0.000000 0.000000 13.255221\nTh Se O\n8 32 80\ndirect\n0.744365 0.790140 0.767427 Th\n0.755635 0.290140 0.232573 Th\n0.244365 0.209860 0.732573 Th\n0.255635 0.709860 0.267427 Th\n0.255635 0.209860 0.232573 Th\n0.244365 0.709860 0.767427 Th\n0.755635 0.790140 0.267427 Th\n0.744365 0.290140 0.732573 Th\n0.763365 0.013223 0.580609 Se\n0.736635 0.513223 0.419391 Se\n0.263365 0.986777 0.919391 Se\n0.236635 0.486777 0.080609 Se\n0.236635 0.986777 0.419391 Se\n0.263365 0.486777 0.580609 Se\n0.736635 0.013223 0.080609 Se\n0.763365 0.513223 0.919391 Se\n0.511839 0.763892 0.459899 Se\n0.988161 0.263892 0.540101 Se\n0.011839 0.236108 0.040101 Se\n0.488161 0.736108 0.959899 Se\n0.488161 0.236108 0.540101 Se\n0.011839 0.736108 0.459899 Se\n0.988161 0.763892 0.959899 Se\n0.511839 0.263892 0.040101 Se\n0.886820 0.046065 0.368431 Se\n0.613180 0.546065 0.631569 Se\n0.386820 0.953935 0.131569 Se\n0.113180 0.453935 0.868431 Se\n0.113180 0.953935 0.631569 Se\n0.386820 0.453935 0.368431 Se\n0.613180 0.046065 0.868431 Se\n0.886820 0.546065 0.131569 Se\n0.454868 0.903284 0.652306 Se\n0.045132 0.403284 0.347694 Se\n0.954868 0.096716 0.847694 Se\n0.545132 0.596716 0.152306 Se\n0.545132 0.096716 0.347694 Se\n0.954868 0.596716 0.652306 Se\n0.045132 0.903284 0.152306 Se\n0.454868 0.403284 0.847694 Se\n0.777094 0.964384 0.351426 O\n0.722906 0.464384 0.648574 O\n0.277094 0.035616 0.148574 O\n0.222906 0.535616 0.851426 O\n0.222906 0.035616 0.648574 O\n0.277094 0.535616 0.351426 O\n0.722906 0.964384 0.851426 O\n0.777094 0.464384 0.148574 O\n0.822001 0.912038 0.646176 O\n0.677999 0.412038 0.353824 O\n0.322001 0.087962 0.853824 O\n0.177999 0.587962 0.146176 O\n0.177999 0.087962 0.353824 O\n0.322001 0.587962 0.646176 O\n0.677999 0.912038 0.146176 O\n0.822001 0.412038 0.853824 O\n0.592538 0.895656 0.678640 O\n0.907462 0.395656 0.321360 O\n0.092538 0.104344 0.821360 O\n0.407462 0.604344 0.178640 O\n0.407462 0.104344 0.321360 O\n0.092538 0.604344 0.678640 O\n0.907462 0.895656 0.178640 O\n0.592538 0.395656 0.821360 O\n0.453145 0.888661 0.512908 O\n0.046855 0.388661 0.487092 O\n0.953145 0.111339 0.987092 O\n0.546855 0.611339 0.012908 O\n0.546855 0.111339 0.487092 O\n0.953145 0.611339 0.512908 O\n0.046855 0.888661 0.012908 O\n0.453145 0.388661 0.987092 O\n0.892328 0.045783 0.506570 O\n0.607672 0.545783 0.493430 O\n0.392328 0.954217 0.993430 O\n0.107672 0.454217 0.006570 O\n0.107672 0.954217 0.493430 O\n0.392328 0.454217 0.506570 O\n0.607672 0.045783 0.006570 O\n0.892328 0.545783 0.993430 O\n0.905955 0.717388 0.685317 O\n0.594045 0.217388 0.314683 O\n0.405955 0.282612 0.814683 O\n0.094045 0.782612 0.185317 O\n0.094045 0.282612 0.314683 O\n0.405955 0.782612 0.685317 O\n0.594045 0.717388 0.185317 O\n0.905955 0.217388 0.814683 O\n0.835141 0.170324 0.350151 O\n0.664859 0.670324 0.649849 O\n0.335141 0.829676 0.149849 O\n0.164859 0.329676 0.850151 O\n0.164859 0.829676 0.649849 O\n0.335141 0.329676 0.350151 O\n0.664859 0.170324 0.850151 O\n0.835141 0.670324 0.149849 O\n0.888257 0.821467 0.888467 O\n0.611743 0.321467 0.111533 O\n0.388257 0.178533 0.611533 O\n0.111743 0.678533 0.388467 O\n0.111743 0.178533 0.111533 O\n0.388257 0.678533 0.888467 O\n0.611743 0.821467 0.388467 O\n0.888257 0.321467 0.611533 O\n0.591732 0.764903 0.877727 O\n0.908268 0.264903 0.122273 O\n0.091732 0.235097 0.622273 O\n0.408268 0.735097 0.377727 O\n0.408268 0.235097 0.122273 O\n0.091732 0.735097 0.877727 O\n0.908268 0.764903 0.377727 O\n0.591732 0.264903 0.622273 O\n0.774017 0.117828 0.659416 O\n0.725983 0.617828 0.340584 O\n0.274017 0.882172 0.840584 O\n0.225983 0.382172 0.159416 O\n0.225983 0.882172 0.340584 O\n0.274017 0.382172 0.659416 O\n0.725983 0.117828 0.159416 O\n0.774017 0.617828 0.840584 O\n",
"nsites": 120,
"nelements": 3,
"elements": [
"Th",
"Se",
"O"
],
"chemical_system": "O-Se-Th",
"density": 4.656407275950178,
"density_atomic": 0.059420780207126746,
"volume": 2019.49552970709,
"volume_molar": 10.134738620072381,
"formula_full": "Th8 Se32 O80",
"formula_reduced": "Th(Se2O5)2",
"formula_anonymous": "AB4C10",
"energy": -789.90843106,
"energy_per_atom": -6.582570258833333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -734.94843106,
"band_gap": 3.6095,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 2.34e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:21.601000Z",
"spacegroup": 61
},
{
"id": "mp-727242",
"created_at": "2022-09-04T14:43:35.236483Z",
"structure_string": "Na4 C4 O12\n1.0\n9.456586 0.000000 0.000000\n0.000000 3.663790 0.000000\n0.000000 3.041250 7.786506\nNa C O\n4 4 12\ndirect\n0.503489 0.572160 0.213634 Na\n0.003489 0.427840 0.286366 Na\n0.496511 0.427840 0.786366 Na\n0.996511 0.572160 0.713634 Na\n0.735131 0.783470 0.427863 C\n0.235131 0.216530 0.072137 C\n0.264869 0.216530 0.572137 C\n0.764869 0.783470 0.927863 C\n0.869596 0.811617 0.427611 O\n0.369596 0.188383 0.072389 O\n0.130404 0.188383 0.572389 O\n0.630404 0.811617 0.927611 O\n0.657117 0.996705 0.301933 O\n0.157117 0.003295 0.198067 O\n0.342883 0.003295 0.698067 O\n0.842883 0.996705 0.801933 O\n0.667324 0.531440 0.552802 O\n0.167324 0.468560 0.947198 O\n0.332676 0.468560 0.447198 O\n0.832676 0.531440 0.052802 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Na",
"C",
"O"
],
"chemical_system": "C-Na-O",
"density": 2.0434906087238764,
"density_atomic": 0.07413485179027694,
"volume": 269.7786468445206,
"volume_molar": 8.123224926700164,
"formula_full": "Na4 C4 O12",
"formula_reduced": "NaCO3",
"formula_anonymous": "ABC3",
"energy": -137.11370254,
"energy_per_atom": -6.855685126999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -128.86970254,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.004205,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:22.196000Z",
"spacegroup": 14
},
{
"id": "mp-1207604",
"created_at": "2022-09-04T14:43:35.508517Z",
"structure_string": "Yb8 Pt2\n1.0\n-5.803712 -5.803712 0.000000\n-5.803712 0.000000 -5.803712\n0.000000 -5.803712 -5.803712\nYb Pt\n8 2\ndirect\n0.618058 0.618058 0.618058 Yb\n0.145825 0.618058 0.618058 Yb\n0.618058 0.145825 0.618058 Yb\n0.604175 0.131942 0.131942 Yb\n0.131942 0.131942 0.131942 Yb\n0.618058 0.618058 0.145825 Yb\n0.131942 0.604175 0.131942 Yb\n0.131942 0.131942 0.604175 Yb\n0.000000 0.000000 0.000000 Pt\n0.750000 0.750000 0.750000 Pt\n",
"nsites": 10,
"nelements": 2,
"elements": [
"Yb",
"Pt"
],
"chemical_system": "Pt-Yb",
"density": 7.536585131395824,
"density_atomic": 0.025577167344424594,
"volume": 390.97370968954607,
"volume_molar": 23.544987132098225,
"formula_full": "Yb8 Pt2",
"formula_reduced": "Yb4Pt",
"formula_anonymous": "AB4",
"energy": -26.758491480000004,
"energy_per_atom": -2.675849148,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -26.758491480000004,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0020101,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:19.305000Z",
"spacegroup": 227
},
{
"id": "mp-863383",
"created_at": "2022-09-04T14:43:35.614295Z",
"structure_string": "Li4 Ni8 O4 F12\n1.0\n0.000000 -4.231169 -4.231217\n0.000001 4.305662 -4.305701\n8.607900 0.000001 -0.000002\nLi Ni O F\n4 8 4 12\ndirect\n0.750000 0.027280 0.106271 Li\n0.750000 0.527280 0.393729 Li\n0.250000 0.472720 0.606271 Li\n0.250000 0.972720 0.893729 Li\n0.500000 0.499999 0.000001 Ni\n0.999999 0.500000 0.999999 Ni\n0.250001 0.246011 0.261758 Ni\n0.250001 0.746011 0.238240 Ni\n0.999999 0.000001 0.500001 Ni\n0.499999 0.999999 0.500000 Ni\n0.749999 0.753989 0.738242 Ni\n0.750000 0.253989 0.761759 Ni\n0.749997 0.292024 0.985694 O\n0.749997 0.792024 0.514306 O\n0.250003 0.207976 0.485693 O\n0.250003 0.707976 0.014306 O\n0.750004 0.750116 0.980088 F\n0.011667 0.995049 0.248785 F\n0.488330 0.995048 0.248786 F\n0.488330 0.495048 0.251214 F\n0.011667 0.495049 0.251215 F\n0.750003 0.250116 0.519911 F\n0.249997 0.749884 0.480088 F\n0.511671 0.504952 0.748786 F\n0.988333 0.504951 0.748785 F\n0.511670 0.004952 0.751214 F\n0.988333 0.004951 0.751215 F\n0.249997 0.249884 0.019912 F\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"Ni",
"O",
"F"
],
"chemical_system": "F-Li-Ni-O",
"density": 4.17881893338398,
"density_atomic": 0.08927422445819157,
"volume": 313.64036114492166,
"volume_molar": 6.7456657243998315,
"formula_full": "Li4 Ni8 O4 F12",
"formula_reduced": "LiNi2OF3",
"formula_anonymous": "ABC2D3",
"energy": -157.15295734,
"energy_per_atom": -5.6126056192857146,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -128.53295734,
"band_gap": 2.5745000000000005,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 15.9993567,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:13.284000Z",
"spacegroup": 62
},
{
"id": "mp-699475",
"created_at": "2022-09-04T14:43:35.667840Z",
"structure_string": "Ca4 B48 H48 O32\n1.0\n11.120111 0.000000 0.000000\n0.000000 11.470223 0.000000\n0.000000 0.000000 11.497322\nCa B H O\n4 48 48 32\ndirect\n0.996396 0.005821 0.075471 Ca\n0.503604 0.994179 0.575471 Ca\n0.003604 0.505821 0.424529 Ca\n0.496396 0.494179 0.924529 Ca\n0.891292 0.271777 0.117400 B\n0.608708 0.728223 0.617400 B\n0.108708 0.771777 0.382600 B\n0.391292 0.228223 0.882600 B\n0.800083 0.349879 0.019324 B\n0.699917 0.650121 0.519324 B\n0.199917 0.849879 0.480676 B\n0.300083 0.150121 0.980676 B\n0.719251 0.633017 0.675004 B\n0.780749 0.366983 0.175004 B\n0.280749 0.133017 0.824996 B\n0.219251 0.866983 0.324996 B\n0.075260 0.864486 0.261834 B\n0.424740 0.135514 0.761834 B\n0.924740 0.364486 0.238166 B\n0.575260 0.635514 0.738166 B\n0.532219 0.156515 0.874524 B\n0.967781 0.843485 0.374524 B\n0.467781 0.656515 0.625476 B\n0.032219 0.343485 0.125476 B\n0.955165 0.336864 0.989859 B\n0.544835 0.663136 0.489859 B\n0.044835 0.836864 0.510141 B\n0.455165 0.163136 0.010141 B\n0.119269 0.974294 0.532457 B\n0.380731 0.025706 0.032457 B\n0.880731 0.474294 0.967543 B\n0.619269 0.525706 0.467543 B\n0.271626 0.011021 0.920950 B\n0.228374 0.988979 0.420950 B\n0.728374 0.511021 0.579050 B\n0.771626 0.488979 0.079050 B\n0.147926 0.000986 0.284875 B\n0.352074 0.999014 0.784875 B\n0.852074 0.500986 0.215125 B\n0.647926 0.499014 0.715125 B\n0.993201 0.985034 0.316501 B\n0.506799 0.014966 0.816501 B\n0.006799 0.485034 0.183499 B\n0.493201 0.514966 0.683499 B\n0.525565 0.031680 0.968262 B\n0.974435 0.968320 0.468262 B\n0.474435 0.531680 0.531738 B\n0.025565 0.468320 0.031738 B\n0.085993 0.066832 0.412953 B\n0.414007 0.933168 0.912953 B\n0.914007 0.566832 0.087047 B\n0.585993 0.433168 0.587047 B\n0.874807 0.167486 0.128457 H\n0.625193 0.832514 0.628457 H\n0.125193 0.667486 0.371543 H\n0.374807 0.332514 0.871543 H\n0.722865 0.305749 0.962698 H\n0.777135 0.694251 0.462698 H\n0.277135 0.805749 0.537302 H\n0.222865 0.194251 0.037302 H\n0.810277 0.663498 0.721212 H\n0.689723 0.336502 0.221212 H\n0.189723 0.163498 0.778788 H\n0.310277 0.836502 0.278788 H\n0.060110 0.825505 0.164842 H\n0.439890 0.174495 0.664842 H\n0.939890 0.325505 0.335158 H\n0.560110 0.674495 0.835158 H\n0.622169 0.209458 0.855513 H\n0.877831 0.790542 0.355513 H\n0.377831 0.709458 0.644487 H\n0.122169 0.290542 0.144487 H\n0.989374 0.277582 0.910273 H\n0.510626 0.722418 0.410273 H\n0.010626 0.777582 0.589727 H\n0.489374 0.222418 0.089727 H\n0.133867 0.016227 0.626614 H\n0.366133 0.983773 0.126614 H\n0.866133 0.516227 0.873386 H\n0.633867 0.483773 0.373386 H\n0.102528 0.996826 0.867548 H\n0.397472 0.003174 0.367548 H\n0.897472 0.496826 0.632452 H\n0.602528 0.503174 0.132452 H\n0.181709 0.061874 0.205180 H\n0.318291 0.938126 0.705180 H\n0.818291 0.561874 0.294820 H\n0.681709 0.438126 0.794820 H\n0.916428 0.034380 0.259950 H\n0.583572 0.965620 0.759950 H\n0.083572 0.534380 0.240050 H\n0.416428 0.465620 0.740050 H\n0.612749 0.995725 0.016418 H\n0.887251 0.004275 0.516418 H\n0.387251 0.495725 0.483582 H\n0.112749 0.504275 0.983582 H\n0.075326 0.170534 0.420770 H\n0.424674 0.829466 0.920770 H\n0.924674 0.670534 0.079230 H\n0.575326 0.329466 0.579230 H\n0.050733 0.758982 0.882754 O\n0.449267 0.241018 0.382754 O\n0.949267 0.258982 0.617246 O\n0.550733 0.741018 0.117246 O\n0.840976 0.005412 0.913371 O\n0.659024 0.994588 0.413371 O\n0.159024 0.505412 0.586629 O\n0.340976 0.494588 0.086629 O\n0.947300 0.958714 0.755181 O\n0.552700 0.041286 0.255181 O\n0.052700 0.458714 0.744819 O\n0.447300 0.541286 0.244819 O\n0.843329 0.978042 0.800300 O\n0.656671 0.021958 0.300300 O\n0.156671 0.478042 0.699700 O\n0.343329 0.521958 0.199700 O\n0.753802 0.820274 0.078981 O\n0.746198 0.179726 0.578981 O\n0.246198 0.320274 0.421019 O\n0.253802 0.679726 0.921019 O\n0.145857 0.974089 0.938450 O\n0.354143 0.025911 0.438450 O\n0.854143 0.474089 0.561550 O\n0.645857 0.525911 0.061550 O\n0.696182 0.776034 0.998678 O\n0.803818 0.223966 0.498678 O\n0.303818 0.276034 0.501322 O\n0.196182 0.723966 0.001322 O\n0.609177 0.782185 0.197123 O\n0.890823 0.217815 0.697123 O\n0.390823 0.282185 0.302877 O\n0.109177 0.717815 0.802877 O\n",
"nsites": 132,
"nelements": 4,
"elements": [
"Ca",
"B",
"H",
"O"
],
"chemical_system": "B-Ca-H-O",
"density": 1.4036332884424383,
"density_atomic": 0.09001113808030399,
"volume": 1466.4851796700468,
"volume_molar": 6.690439526080994,
"formula_full": "Ca4 B48 H48 O32",
"formula_reduced": "CaB12(H3O2)4",
"formula_anonymous": "AB8C12D12",
"energy": -714.67868964,
"energy_per_atom": -5.414232497272727,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -684.10268964,
"band_gap": 0.0313000000000001,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.000478,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:17.459000Z",
"spacegroup": 19
},
{
"id": "mp-728418",
"created_at": "2022-09-04T14:43:35.700167Z",
"structure_string": "Zr3 Cd3 C24 O48\n1.0\n4.578048 -7.929411 0.000000\n4.578048 7.929411 0.000000\n0.000000 0.000000 24.011934\nZr Cd C O\n3 3 24 48\ndirect\n0.500000 0.500000 0.666667 Zr\n0.500000 0.000000 0.000000 Zr\n0.000000 0.500000 0.333333 Zr\n0.000000 0.500000 0.833333 Cd\n0.500000 0.500000 0.166667 Cd\n0.500000 0.000000 0.500000 Cd\n0.321631 0.621690 0.748907 C\n0.378310 0.699941 0.082240 C\n0.300059 0.678369 0.415573 C\n0.321631 0.699941 0.917760 C\n0.378310 0.678369 0.584427 C\n0.300059 0.621690 0.251093 C\n0.207500 0.415040 0.747664 C\n0.584960 0.792460 0.080997 C\n0.207540 0.792500 0.414330 C\n0.207500 0.792460 0.919003 C\n0.584960 0.792500 0.585670 C\n0.207540 0.415040 0.252336 C\n0.792500 0.584960 0.747664 C\n0.415040 0.207540 0.080997 C\n0.792460 0.207500 0.414330 C\n0.792500 0.207540 0.919003 C\n0.415040 0.207500 0.585670 C\n0.792460 0.584960 0.252336 C\n0.678369 0.378310 0.748907 C\n0.621690 0.300059 0.082240 C\n0.699941 0.321631 0.415573 C\n0.678369 0.300059 0.917760 C\n0.621690 0.321631 0.584427 C\n0.699941 0.378310 0.251093 C\n0.453330 0.675008 0.719163 O\n0.324992 0.778322 0.052497 O\n0.221678 0.546670 0.385830 O\n0.453330 0.778322 0.947503 O\n0.324992 0.546670 0.614170 O\n0.221678 0.675008 0.280837 O\n0.268360 0.697439 0.777190 O\n0.302561 0.570920 0.110523 O\n0.429080 0.731640 0.443856 O\n0.268360 0.570920 0.889477 O\n0.302561 0.731640 0.556144 O\n0.429080 0.697439 0.222810 O\n0.919077 0.655071 0.777370 O\n0.344929 0.264007 0.110704 O\n0.735993 0.080923 0.444037 O\n0.919077 0.264007 0.889296 O\n0.344929 0.080923 0.555963 O\n0.735993 0.655071 0.222630 O\n0.267042 0.350687 0.714376 O\n0.649313 0.916355 0.047710 O\n0.083645 0.732958 0.381043 O\n0.267042 0.916355 0.952290 O\n0.649313 0.732958 0.618957 O\n0.083645 0.350687 0.285624 O\n0.080923 0.344929 0.777370 O\n0.655071 0.735993 0.110704 O\n0.264007 0.919077 0.444037 O\n0.080923 0.735993 0.889296 O\n0.655071 0.919077 0.555963 O\n0.264007 0.344929 0.222630 O\n0.546670 0.324992 0.719163 O\n0.675008 0.221678 0.052497 O\n0.778322 0.453330 0.385830 O\n0.546670 0.221678 0.947503 O\n0.675008 0.453330 0.614170 O\n0.778322 0.324992 0.280837 O\n0.731640 0.302561 0.777190 O\n0.697439 0.429080 0.110523 O\n0.570920 0.268360 0.443856 O\n0.731640 0.429080 0.889477 O\n0.697439 0.268360 0.556144 O\n0.570920 0.302561 0.222810 O\n0.732958 0.649313 0.714376 O\n0.350687 0.083645 0.047710 O\n0.916355 0.267042 0.381043 O\n0.732958 0.083645 0.952290 O\n0.350687 0.267042 0.618957 O\n0.916355 0.649313 0.285624 O\n",
"nsites": 78,
"nelements": 4,
"elements": [
"Zr",
"Cd",
"C",
"O"
],
"chemical_system": "C-Cd-O-Zr",
"density": 1.587965044769892,
"density_atomic": 0.04474208260167377,
"volume": 1743.3251977654272,
"volume_molar": 13.459679142818256,
"formula_full": "Zr3 Cd3 C24 O48",
"formula_reduced": "ZrCd(CO2)8",
"formula_anonymous": "ABC8D16",
"energy": -617.50242137,
"energy_per_atom": -7.916697709871794,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -584.52642137,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 5.992679,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:16.106000Z",
"spacegroup": 181
},
{
"id": "mp-1520926",
"created_at": "2022-09-04T14:43:35.706110Z",
"structure_string": "Ba1 Eu1 Zr4 O12\n1.0\n0.000000 4.146029 4.138451\n0.000000 -4.146029 4.138451\n8.267174 0.000000 0.000000\nBa Eu Zr O\n1 1 4 12\ndirect\n0.506412 0.506412 -0.000000 Ba\n0.991074 0.991074 0.500000 Eu\n0.498174 0.001990 0.747474 Zr\n0.498174 0.001990 0.252526 Zr\n0.001990 0.498174 0.252526 Zr\n0.001990 0.498174 0.747474 Zr\n0.730808 0.269261 0.746513 O\n0.269261 0.730808 0.746513 O\n0.269261 0.730808 0.253487 O\n0.730808 0.269261 0.253487 O\n0.776603 0.776603 0.763608 O\n0.213166 0.213166 0.711071 O\n0.213166 0.213166 0.288928 O\n0.776603 0.776603 0.236392 O\n0.477903 0.022057 -0.000000 O\n0.543821 0.980027 0.500000 O\n0.022057 0.477903 -0.000000 O\n0.980027 0.543821 0.500000 O\n",
"nsites": 18,
"nelements": 4,
"elements": [
"Ba",
"Eu",
"Zr",
"O"
],
"chemical_system": "Ba-Eu-O-Zr",
"density": 4.952842573738811,
"density_atomic": 0.06344761157459666,
"volume": 283.6986224270559,
"volume_molar": 9.491516875965685,
"formula_full": "Ba1 Eu1 Zr4 O12",
"formula_reduced": "BaEuZr4O12",
"formula_anonymous": "ABC4D12",
"energy": -162.09702101,
"energy_per_atom": -9.00539005611111,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -153.85302101,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.0000006,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:17.980000Z",
"spacegroup": 38
},
{
"id": "mp-977058",
"created_at": "2022-09-04T14:43:35.713108Z",
"structure_string": "Np1 B1 O3\n1.0\n3.575258 0.000000 0.000000\n0.000000 3.575258 0.000000\n0.000000 0.000000 3.575258\nNp B O\n1 1 3\ndirect\n0.500000 0.500000 0.500000 Np\n0.000000 0.000000 0.000000 B\n0.000000 0.000000 0.500000 O\n0.000000 0.500000 0.000000 O\n0.500000 0.000000 0.000000 O\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Np",
"B",
"O"
],
"chemical_system": "B-Np-O",
"density": 10.748271127965891,
"density_atomic": 0.10940768860742506,
"volume": 45.70062729266607,
"volume_molar": 5.504312207534656,
"formula_full": "Np1 B1 O3",
"formula_reduced": "NpBO3",
"formula_anonymous": "ABC3",
"energy": -45.78269433,
"energy_per_atom": -9.156538866,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -43.72169433,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9201056,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:18.135000Z",
"spacegroup": 221
},
{
"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-28468",
"created_at": "2022-09-04T14:43:35.189259Z",
"structure_string": "K6 Ag30 S18\n1.0\n6.764457 -11.716383 0.000000\n6.764457 11.716383 0.000000\n0.000000 0.000000 8.054842\nK Ag S\n6 30 18\ndirect\n0.333333 0.666667 0.501461 K\n0.333333 0.666667 0.998539 K\n0.666667 0.333333 0.498539 K\n0.666667 0.333333 0.001461 K\n0.000000 0.000000 0.500000 K\n0.000000 0.000000 0.000000 K\n0.995077 0.702107 0.750000 Ag\n0.707030 0.004923 0.750000 Ag\n0.297893 0.292970 0.750000 Ag\n0.292970 0.297893 0.250000 Ag\n0.004923 0.707030 0.250000 Ag\n0.702107 0.995077 0.250000 Ag\n0.464767 0.464767 0.500000 Ag\n0.000000 0.535233 0.000000 Ag\n0.535233 0.000000 0.000000 Ag\n0.535233 0.000000 0.500000 Ag\n0.000000 0.535233 0.500000 Ag\n0.464767 0.464767 0.000000 Ag\n0.184080 0.850410 0.501277 Ag\n0.149590 0.333670 0.501277 Ag\n0.666330 0.815920 0.501277 Ag\n0.815920 0.666330 0.498723 Ag\n0.666330 0.815920 0.998723 Ag\n0.184080 0.850410 0.998723 Ag\n0.149590 0.333670 0.998723 Ag\n0.850410 0.184080 0.001277 Ag\n0.333670 0.149590 0.001277 Ag\n0.333670 0.149590 0.498723 Ag\n0.850410 0.184080 0.498723 Ag\n0.815920 0.666330 0.001277 Ag\n0.631854 0.634388 0.250000 Ag\n0.365612 0.997466 0.250000 Ag\n0.002534 0.368146 0.250000 Ag\n0.368146 0.002534 0.750000 Ag\n0.997466 0.365612 0.750000 Ag\n0.634388 0.631854 0.750000 Ag\n0.554781 0.778809 0.250000 S\n0.221191 0.775972 0.250000 S\n0.224028 0.445219 0.250000 S\n0.445219 0.224028 0.750000 S\n0.775972 0.221191 0.750000 S\n0.778809 0.554781 0.750000 S\n0.532640 0.418687 0.250000 S\n0.581313 0.113952 0.250000 S\n0.886048 0.467360 0.250000 S\n0.467360 0.886048 0.750000 S\n0.113952 0.581313 0.750000 S\n0.418687 0.532640 0.750000 S\n0.865461 0.780829 0.250000 S\n0.219171 0.084631 0.250000 S\n0.915369 0.134539 0.250000 S\n0.134539 0.915369 0.750000 S\n0.084631 0.219171 0.750000 S\n0.780829 0.865461 0.750000 S\n",
"nsites": 54,
"nelements": 3,
"elements": [
"K",
"Ag",
"S"
],
"chemical_system": "Ag-K-S",
"density": 5.2644771353558815,
"density_atomic": 0.042294143824415154,
"volume": 1276.772506004186,
"volume_molar": 14.238710647509542,
"formula_full": "K6 Ag30 S18",
"formula_reduced": "KAg5S3",
"formula_anonymous": "AB3C5",
"energy": -191.96996842,
"energy_per_atom": -3.554999415185185,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -182.91596842,
"band_gap": 0.6972000000000003,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0057388,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:21.244000Z",
"spacegroup": 190
},
{
"id": "mp-753560",
"created_at": "2022-09-04T14:43:34.220427Z",
"structure_string": "Li4 V4 P4 H4 O20\n1.0\n-0.722833 -1.959143 4.731207\n2.630513 5.162542 4.796853\n-7.555519 7.103163 0.064679\nLi V P H O\n4 4 4 4 20\ndirect\n0.134900 0.610626 0.214415 Li\n0.635617 0.110039 0.714166 Li\n0.864348 0.389882 0.785809 Li\n0.365124 0.889452 0.285611 Li\n0.499613 0.500212 0.499870 V\n0.750135 0.250013 0.250029 V\n0.249833 0.750001 0.749964 V\n0.000397 0.999778 0.000120 V\n0.379446 0.295967 0.935582 P\n0.878024 0.795716 0.435429 P\n0.622021 0.704321 0.064548 P\n0.120530 0.204000 0.564447 P\n0.162978 0.199359 0.141484 H\n0.664549 0.698621 0.641943 H\n0.835735 0.801160 0.858128 H\n0.336681 0.300872 0.358447 H\n0.453170 0.383879 0.337542 O\n0.953963 0.883270 0.838123 O\n0.546451 0.616444 0.661947 O\n0.046450 0.116361 0.162395 O\n0.434947 0.290691 0.087345 O\n0.933477 0.791097 0.586827 O\n0.566532 0.708996 0.913160 O\n0.065062 0.209240 0.412675 O\n0.804451 0.504608 0.157602 O\n0.303241 0.003375 0.657150 O\n0.196741 0.496546 0.842875 O\n0.695556 0.995435 0.342340 O\n0.207184 0.162181 0.910433 O\n0.706855 0.661188 0.410258 O\n0.793076 0.838972 0.089694 O\n0.292901 0.337643 0.589657 O\n0.655791 0.227743 0.889158 O\n0.155159 0.727527 0.389278 O\n0.344903 0.772518 0.110693 O\n0.844162 0.272265 0.610857 O\n",
"nsites": 36,
"nelements": 5,
"elements": [
"Li",
"V",
"P",
"H",
"O"
],
"chemical_system": "H-Li-O-P-V",
"density": 3.060293971492327,
"density_atomic": 0.09764777811184668,
"volume": 368.67198308153274,
"volume_molar": 6.1672071566259135,
"formula_full": "Li4 V4 P4 H4 O20",
"formula_reduced": "LiVPHO5",
"formula_anonymous": "ABCDE5",
"energy": -267.82725087,
"energy_per_atom": -7.4396458575,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -247.28725087,
"band_gap": 1.8043,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9981347,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:17.345000Z",
"spacegroup": 2
}
]
}