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=nelements&page=12147",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=nelements&page=12145",
"results": [
{
"id": "mp-695694",
"created_at": "2022-09-04T14:46:26.663621Z",
"structure_string": "K1 H18 Os1 N6 Cl4 O8\n1.0\n7.292406 0.000000 0.000000\n-3.297416 6.571009 0.000000\n-3.491380 -1.892755 9.414308\nK H Os N Cl O\n1 18 1 6 4 8\ndirect\n0.960587 0.477128 0.448588 K\n0.675076 0.696030 0.768723 H\n0.143334 0.989200 0.785836 H\n0.635597 0.989578 0.808007 H\n0.339847 0.200545 0.914652 H\n0.766459 0.593726 0.908496 H\n0.785021 0.218723 0.926509 H\n0.467771 0.687526 0.106403 H\n0.785383 0.783940 0.152409 H\n0.772182 0.003529 0.151403 H\n0.998945 0.002693 0.255414 H\n0.449172 0.653640 0.031425 H\n0.141977 0.731410 0.831844 H\n0.360405 0.395614 0.114728 H\n0.356857 0.944804 0.120780 H\n0.136369 0.399073 0.117552 H\n0.138205 0.743393 0.132859 H\n0.268104 0.966870 0.242539 H\n0.264878 0.302586 0.234922 H\n0.998783 0.006746 0.986239 Os\n0.781983 0.085287 0.891542 N\n0.791403 0.727141 0.868977 N\n0.187666 0.069780 0.883617 N\n0.873099 0.939757 0.155549 N\n0.214975 0.309564 0.129157 N\n0.213741 0.901154 0.137516 N\n0.369810 0.185804 0.562423 Cl\n0.787781 0.416046 0.113868 Cl\n0.136837 0.560000 0.792785 Cl\n0.620016 0.811584 0.426866 Cl\n0.278403 0.140857 0.404124 O\n0.376463 0.692943 0.376831 O\n0.697669 0.684750 0.373469 O\n0.680255 0.001819 0.366913 O\n0.288657 0.312171 0.609510 O\n0.295307 0.989633 0.612837 O\n0.610945 0.297236 0.614488 O\n0.719641 0.863523 0.580601 O\n",
"nsites": 38,
"nelements": 6,
"elements": [
"K",
"H",
"Os",
"N",
"Cl",
"O"
],
"chemical_system": "Cl-H-K-N-O-Os",
"density": 2.213412943029832,
"density_atomic": 0.08423494414432733,
"volume": 451.1191927057157,
"volume_molar": 7.14921915266154,
"formula_full": "K1 H18 Os1 N6 Cl4 O8",
"formula_reduced": "KH18OsN6(ClO2)4",
"formula_anonymous": "ABC4D6E8F18",
"energy": -192.27540293,
"energy_per_atom": -5.059879024473685,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -182.15740293,
"band_gap": 0.9834,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.9999055,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:40.901000Z",
"spacegroup": 1
},
{
"id": "mp-1227925",
"created_at": "2022-09-04T14:46:20.230951Z",
"structure_string": "Ca12 Zr8 Al4 Fe4 Si4 O48\n1.0\n-6.369501 6.369501 6.289541\n6.369501 -6.369501 6.289541\n6.369501 6.369501 -6.289541\nCa Zr Al Fe Si O\n12 8 4 4 4 48\ndirect\n0.499856 0.375000 0.624856 Ca\n0.750144 0.875000 0.375144 Ca\n0.625000 0.751008 0.626008 Ca\n0.125000 0.998992 0.373992 Ca\n0.498929 0.998929 0.500000 Ca\n0.751071 0.751071 0.000000 Ca\n0.248992 0.875000 0.873992 Ca\n0.001008 0.375000 0.126008 Ca\n0.125000 0.500144 0.875144 Ca\n0.625000 0.249856 0.124856 Ca\n0.248929 0.248929 0.000000 Ca\n0.001071 0.501071 0.500000 Ca\n0.877001 0.627290 0.751733 Zr\n0.374443 0.122710 0.749711 Zr\n0.372999 0.624732 0.250289 Zr\n0.875557 0.125268 0.248267 Zr\n0.375268 0.625557 0.748267 Zr\n0.874732 0.122999 0.750289 Zr\n0.372710 0.124443 0.249711 Zr\n0.877290 0.627001 0.251733 Zr\n0.999545 0.875000 0.624545 Al\n0.250455 0.375000 0.375455 Al\n0.125000 0.749545 0.124545 Al\n0.625000 0.000455 0.875455 Al\n0.750791 0.375000 0.875791 Fe\n0.499209 0.875000 0.124209 Fe\n0.625000 0.500791 0.375791 Fe\n0.125000 0.249209 0.624209 Fe\n0.500000 0.500000 0.000000 Si\n0.750000 0.250000 0.500000 Si\n0.250000 0.750000 0.500000 Si\n0.000000 0.000000 0.000000 Si\n0.749153 0.531297 0.836776 O\n0.555479 0.218703 0.717856 O\n0.500847 0.837624 0.282144 O\n0.694521 0.912376 0.163224 O\n0.581305 0.653886 0.377403 O\n0.668695 0.546098 0.572581 O\n0.276483 0.203902 0.622597 O\n0.973517 0.096114 0.427419 O\n0.284902 0.922245 0.544844 O\n0.377401 0.740058 0.455156 O\n0.872599 0.827755 0.862657 O\n0.965098 0.009942 0.137343 O\n0.996617 0.727505 0.663437 O\n0.185932 0.022495 0.769113 O\n0.253383 0.416820 0.230887 O\n0.064068 0.333180 0.336563 O\n0.170979 0.608862 0.128762 O\n0.079021 0.707783 0.937884 O\n0.480101 0.042217 0.871238 O\n0.769899 0.141138 0.062116 O\n0.463420 0.326067 0.951879 O\n0.374188 0.511542 0.048121 O\n0.875812 0.423933 0.637354 O\n0.786580 0.238458 0.362646 O\n0.162376 0.444521 0.663224 O\n0.087624 0.250847 0.782144 O\n0.468703 0.305479 0.217856 O\n0.781297 0.499153 0.336776 O\n0.453902 0.026483 0.122597 O\n0.346114 0.723517 0.927419 O\n0.903886 0.331305 0.877403 O\n0.796098 0.418695 0.072581 O\n0.990058 0.127401 0.955156 O\n0.172245 0.034902 0.044844 O\n0.259942 0.715098 0.637343 O\n0.077755 0.622599 0.362657 O\n0.583180 0.814068 0.836563 O\n0.666820 0.003383 0.730887 O\n0.272495 0.935932 0.269113 O\n0.977505 0.746617 0.163437 O\n0.292217 0.230101 0.371238 O\n0.391138 0.519899 0.562116 O\n0.858862 0.920979 0.628762 O\n0.957783 0.829021 0.437884 O\n0.761542 0.124188 0.548121 O\n0.576067 0.213420 0.451879 O\n0.488458 0.536580 0.862646 O\n0.673933 0.625812 0.137354 O\n",
"nsites": 80,
"nelements": 6,
"elements": [
"Ca",
"Zr",
"Al",
"Fe",
"Si",
"O"
],
"chemical_system": "Al-Ca-Fe-O-Si-Zr",
"density": 3.940903065229419,
"density_atomic": 0.0783790910760012,
"volume": 1020.6803740863371,
"volume_molar": 7.683351104646723,
"formula_full": "Ca12 Zr8 Al4 Fe4 Si4 O48",
"formula_reduced": "Ca3Zr2AlFeSiO12",
"formula_anonymous": "ABCD2E3F12",
"energy": -669.0435544499999,
"energy_per_atom": -8.363044430625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -627.04355445,
"band_gap": 3.0066,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 19.9993902,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:33.868000Z",
"spacegroup": 122
},
{
"id": "mp-1236219",
"created_at": "2022-09-04T14:46:26.647075Z",
"structure_string": "Ba1 Li1 V2 Ni3 H2 O10\n1.0\n0.000000 -5.893335 0.000000\n4.625139 -2.946668 -2.303849\n4.772196 -2.946668 5.834816\nBa Li V Ni H O\n1 1 2 3 2 10\ndirect\n0.000000 0.500000 0.500000 Ba\n0.500000 0.000000 0.000000 Li\n0.600177 0.096152 0.703495 V\n0.399823 0.903848 0.296505 V\n0.000000 0.000000 0.000000 Ni\n0.000000 0.500000 0.000000 Ni\n0.500000 0.500000 0.000000 Ni\n0.254764 0.749642 0.740828 H\n0.745236 0.250358 0.259172 H\n0.245483 0.218167 0.817206 O\n0.719144 0.218167 0.817206 O\n0.754517 0.781833 0.182794 O\n0.280856 0.781833 0.182794 O\n0.719052 0.748062 0.813835 O\n0.280948 0.251938 0.186165 O\n0.329864 0.811230 0.529043 O\n0.670136 0.188770 0.470957 O\n0.207348 0.707577 0.877727 O\n0.792652 0.292423 0.122273 O\n",
"nsites": 19,
"nelements": 6,
"elements": [
"Ba",
"Li",
"V",
"Ni",
"H",
"O"
],
"chemical_system": "Ba-H-Li-Ni-O-V",
"density": 4.334218080149363,
"density_atomic": 0.08488347927744361,
"volume": 223.83625367072975,
"volume_molar": 7.094596983137902,
"formula_full": "Ba1 Li1 V2 Ni3 H2 O10",
"formula_reduced": "BaLiV2Ni3(HO5)2",
"formula_anonymous": "ABC2D2E3F10",
"energy": -130.46899969,
"energy_per_atom": -6.866789457368421,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -112.57599969,
"band_gap": 0.0434999999999998,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 5.0003212,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:35.593000Z",
"spacegroup": 12
},
{
"id": "mp-722501",
"created_at": "2022-09-04T14:46:30.576702Z",
"structure_string": "Sn4 H12 S16 N16 Cl20 O4\n1.0\n24.375605 0.000000 0.000000\n0.000000 6.842850 0.000000\n0.000000 1.932069 9.156727\nSn H S N Cl O\n4 12 16 16 20 4\ndirect\n0.362017 0.522004 0.751395 Sn\n0.862017 0.977996 0.248605 Sn\n0.637983 0.477996 0.248605 Sn\n0.137983 0.022004 0.751395 Sn\n0.390867 0.933063 0.492550 H\n0.890867 0.566937 0.507450 H\n0.609133 0.066937 0.507450 H\n0.109133 0.433063 0.492550 H\n0.284539 0.213105 0.740383 H\n0.784539 0.286895 0.259617 H\n0.715461 0.786895 0.259617 H\n0.215461 0.713105 0.740383 H\n0.342927 0.110042 0.737664 H\n0.842927 0.389958 0.262336 H\n0.657073 0.889958 0.262336 H\n0.157073 0.610042 0.737664 H\n0.342717 0.176489 0.325322 S\n0.842717 0.323511 0.674678 S\n0.657283 0.823511 0.674678 S\n0.157283 0.676489 0.325322 S\n0.322888 0.856046 0.159707 S\n0.822888 0.643954 0.840293 S\n0.677112 0.143954 0.840293 S\n0.177112 0.356046 0.159707 S\n0.442380 0.758195 0.176899 S\n0.942380 0.741805 0.823101 S\n0.557620 0.241805 0.823101 S\n0.057620 0.258195 0.176899 S\n0.458391 0.095503 0.328316 S\n0.958391 0.404497 0.671684 S\n0.541609 0.904497 0.671684 S\n0.041609 0.595503 0.328316 S\n0.397070 0.056550 0.410450 N\n0.897070 0.443450 0.589550 N\n0.602930 0.943450 0.589550 N\n0.102930 0.556550 0.410450 N\n0.314874 0.051126 0.219060 N\n0.814874 0.448874 0.780940 N\n0.685126 0.948874 0.780940 N\n0.185126 0.551126 0.219060 N\n0.377846 0.729505 0.194707 N\n0.877846 0.770495 0.805293 N\n0.622154 0.270495 0.805293 N\n0.122154 0.229505 0.194707 N\n0.470520 0.932972 0.232132 N\n0.970520 0.567028 0.767868 N\n0.529480 0.067028 0.767868 N\n0.029480 0.432972 0.232132 N\n0.416214 0.316180 0.941832 Cl\n0.916214 0.183820 0.058168 Cl\n0.583786 0.683820 0.058168 Cl\n0.083786 0.816180 0.941832 Cl\n0.285865 0.523467 0.920925 Cl\n0.785865 0.976533 0.079075 Cl\n0.714135 0.476533 0.079075 Cl\n0.214135 0.023467 0.920925 Cl\n0.302521 0.698773 0.556087 Cl\n0.802521 0.801227 0.443913 Cl\n0.697479 0.301227 0.443913 Cl\n0.197479 0.198773 0.556087 Cl\n0.431426 0.495007 0.569964 Cl\n0.931426 0.004993 0.430036 Cl\n0.568574 0.504993 0.430036 Cl\n0.068574 0.995007 0.569964 Cl\n0.399234 0.844406 0.790528 Cl\n0.899234 0.655594 0.209472 Cl\n0.600766 0.155594 0.209472 Cl\n0.100766 0.344406 0.790528 Cl\n0.322282 0.236229 0.703462 O\n0.822282 0.263771 0.296538 O\n0.677718 0.763771 0.296538 O\n0.177718 0.736229 0.703462 O\n",
"nsites": 72,
"nelements": 6,
"elements": [
"Sn",
"H",
"S",
"N",
"Cl",
"O"
],
"chemical_system": "Cl-H-N-O-S-Sn",
"density": 2.1713255111702408,
"density_atomic": 0.04714111022881657,
"volume": 1527.3293236099391,
"volume_molar": 12.77471135229812,
"formula_full": "Sn4 H12 S16 N16 Cl20 O4",
"formula_reduced": "SnH3S4N4Cl5O",
"formula_anonymous": "ABC3D4E4F5",
"energy": -354.42371944,
"energy_per_atom": -4.922551658888889,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -333.61971944,
"band_gap": 1.8407,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0011085,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:32.989000Z",
"spacegroup": 14
},
{
"id": "mp-24705",
"created_at": "2022-09-04T14:46:23.688624Z",
"structure_string": "Sr1 Ca1 B5 H2 Cl1 O10\n1.0\n6.424534 0.000000 0.000000\n3.201779 5.748892 0.000000\n3.203970 0.277179 5.911411\nSr Ca B H Cl O\n1 1 5 2 1 10\ndirect\n0.675526 0.376564 0.292742 Sr\n0.564605 0.831712 0.744706 Ca\n0.267375 0.389847 0.168104 B\n0.029225 0.354882 0.619671 B\n0.167331 0.502493 0.831931 B\n0.628885 0.276594 0.779040 B\n0.050443 0.947518 0.738972 B\n0.697800 0.898883 0.247075 H\n0.956734 0.833554 0.272340 H\n0.342804 0.864511 0.203747 Cl\n0.526490 0.335820 0.016720 O\n0.766022 0.926705 0.335844 O\n0.220303 0.386800 0.389693 O\n0.150859 0.105419 0.698084 O\n0.778542 0.410483 0.616813 O\n0.970204 0.515946 0.774622 O\n0.208863 0.721490 0.773214 O\n0.077728 0.462752 0.089235 O\n0.422929 0.313548 0.720791 O\n0.802312 0.020148 0.756755 O\n",
"nsites": 20,
"nelements": 6,
"elements": [
"Sr",
"Ca",
"B",
"H",
"Cl",
"O"
],
"chemical_system": "B-Ca-Cl-H-O-Sr",
"density": 2.8841555265529317,
"density_atomic": 0.09160370900414799,
"volume": 218.33177081393464,
"volume_molar": 6.574123281107871,
"formula_full": "Sr1 Ca1 B5 H2 Cl1 O10",
"formula_reduced": "SrCaB5H2ClO10",
"formula_anonymous": "ABCD2E5F10",
"energy": -150.8084919,
"energy_per_atom": -7.540424595,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -143.3244919,
"band_gap": 4.9698,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001601,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:32.664000Z",
"spacegroup": 1
},
{
"id": "mp-765959",
"created_at": "2022-09-04T14:46:23.949451Z",
"structure_string": "Na4 P4 H12 C8 N12 O16\n1.0\n12.471533 0.000000 0.000000\n0.000000 6.975893 0.000000\n0.000000 5.234456 6.870357\nNa P H C N O\n4 4 12 8 12 16\ndirect\n0.552932 0.351646 0.898133 Na\n0.052932 0.648354 0.601867 Na\n0.947068 0.351646 0.398133 Na\n0.447068 0.648354 0.101867 Na\n0.578759 0.821362 0.383924 P\n0.078759 0.178638 0.116076 P\n0.921241 0.821362 0.883924 P\n0.421241 0.178638 0.616076 P\n0.924755 0.179706 0.856378 H\n0.692134 0.549233 0.385700 H\n0.379656 0.063314 0.012019 H\n0.879656 0.936686 0.487981 H\n0.424755 0.820294 0.643622 H\n0.807866 0.549233 0.885700 H\n0.192134 0.450767 0.114300 H\n0.575245 0.179706 0.356378 H\n0.120344 0.063314 0.512019 H\n0.307866 0.450767 0.614300 H\n0.620344 0.936686 0.987981 H\n0.075245 0.820294 0.143622 H\n0.231442 0.907877 0.098706 C\n0.796223 0.725888 0.439553 C\n0.296223 0.274112 0.060447 C\n0.268558 0.907877 0.598706 C\n0.731442 0.092123 0.401294 C\n0.703777 0.725888 0.939553 C\n0.203777 0.274112 0.560447 C\n0.768558 0.092123 0.901294 C\n0.696853 0.686644 0.398021 N\n0.130072 0.935403 0.139296 N\n0.305719 0.082682 0.052830 N\n0.805719 0.917318 0.447170 N\n0.630072 0.064597 0.360704 N\n0.803147 0.686644 0.898021 N\n0.196853 0.313356 0.101979 N\n0.369928 0.935403 0.639296 N\n0.194281 0.082682 0.552830 N\n0.694281 0.917318 0.947170 N\n0.869928 0.064597 0.860704 N\n0.303147 0.313356 0.601979 N\n0.739531 0.265059 0.899583 O\n0.877404 0.604001 0.468012 O\n0.016756 0.328825 0.928582 O\n0.525087 0.904743 0.196115 O\n0.516756 0.671175 0.571418 O\n0.239531 0.734941 0.600417 O\n0.622596 0.604001 0.968012 O\n0.025087 0.095257 0.303885 O\n0.974913 0.904743 0.696115 O\n0.377404 0.395999 0.031988 O\n0.760469 0.265059 0.399583 O\n0.483244 0.328825 0.428582 O\n0.474913 0.095257 0.803885 O\n0.983244 0.671175 0.071418 O\n0.122596 0.395999 0.531988 O\n0.260469 0.734941 0.100417 O\n",
"nsites": 56,
"nelements": 6,
"elements": [
"Na",
"P",
"H",
"C",
"N",
"O"
],
"chemical_system": "C-H-N-Na-O-P",
"density": 2.078323588995445,
"density_atomic": 0.09368910099612027,
"volume": 597.7216069382392,
"volume_molar": 6.427792236206196,
"formula_full": "Na4 P4 H12 C8 N12 O16",
"formula_reduced": "NaPH3C2N3O4",
"formula_anonymous": "ABC2D3E3F4",
"energy": -393.31304966,
"energy_per_atom": -7.023447315357143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -377.98904966,
"band_gap": 4.4547,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:29.790000Z",
"spacegroup": 14
},
{
"id": "mp-1235261",
"created_at": "2022-09-04T14:46:23.983832Z",
"structure_string": "Li1 La2 Co2 Sb2 Pb2 O12\n1.0\n5.711017 0.073678 -0.019469\n0.074760 6.073223 -0.119110\n-0.028675 -0.184967 8.213823\nLi La Co Sb Pb O\n1 2 2 2 2 12\ndirect\n0.098133 0.215693 0.616159 Li\n0.528536 0.435581 0.739722 La\n0.015420 0.057192 0.246423 La\n0.002310 0.568910 0.483009 Co\n0.487150 0.985203 0.001347 Co\n0.999424 0.480409 0.002931 Sb\n0.510586 0.988139 0.490596 Sb\n0.492735 0.522596 0.249180 Pb\n0.965830 0.904372 0.794245 Pb\n0.608986 0.958332 0.255366 O\n0.099991 0.499715 0.723408 O\n0.402767 0.048043 0.722874 O\n0.927640 0.466327 0.249897 O\n0.217560 0.815786 0.431968 O\n0.691848 0.695705 0.941208 O\n0.781987 0.188674 0.535779 O\n0.275311 0.262765 0.043132 O\n0.306395 0.260957 0.441082 O\n0.772741 0.212967 0.961703 O\n0.679637 0.701651 0.543437 O\n0.182631 0.793484 0.034867 O\n",
"nsites": 21,
"nelements": 6,
"elements": [
"Li",
"La",
"Co",
"Sb",
"Pb",
"O"
],
"chemical_system": "Co-La-Li-O-Pb-Sb",
"density": 7.305077643404476,
"density_atomic": 0.07375755385630901,
"volume": 284.7166005655666,
"volume_molar": 8.164778311021607,
"formula_full": "Li1 La2 Co2 Sb2 Pb2 O12",
"formula_reduced": "LiLa2Co2Sb2(PbO6)2",
"formula_anonymous": "AB2C2D2E2F12",
"energy": -145.36960772,
"energy_per_atom": -6.922362272380953,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -133.84960772,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.0095032,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:34.339000Z",
"spacegroup": 1
},
{
"id": "mp-1234148",
"created_at": "2022-09-04T14:46:26.441080Z",
"structure_string": "Mg1 Al2 Ga2 Cu4 As4 O20\n1.0\n-0.164151 0.024892 5.627067\n7.502981 0.003292 -1.476230\n0.016108 10.503224 0.043740\nMg Al Ga Cu As O\n1 2 2 4 4 20\ndirect\n0.553374 0.880535 0.970333 Mg\n0.448497 0.136672 0.323550 Al\n0.043687 0.875340 0.820547 Al\n0.541624 0.871469 0.669384 Ga\n0.947370 0.137332 0.185363 Ga\n0.915817 0.469048 0.358703 Cu\n0.583168 0.508353 0.852058 Cu\n0.078195 0.540333 0.647003 Cu\n0.411620 0.466323 0.147365 Cu\n0.558002 0.279300 0.605247 As\n0.959818 0.732130 0.109844 As\n0.443536 0.730078 0.389067 As\n0.040024 0.268943 0.897502 As\n0.599190 0.113869 0.710796 O\n0.916077 0.892360 0.214858 O\n0.419219 0.904013 0.286544 O\n0.113664 0.110354 0.798096 O\n0.840796 0.378116 0.541506 O\n0.672386 0.663558 0.038287 O\n0.162705 0.640283 0.456985 O\n0.309631 0.375327 0.970429 O\n0.750586 0.238101 0.283434 O\n0.720852 0.809661 0.808897 O\n0.226420 0.776313 0.722716 O\n0.266296 0.225159 0.217266 O\n0.430335 0.435090 0.682255 O\n0.063462 0.562862 0.177515 O\n0.563816 0.572907 0.310272 O\n0.914407 0.427354 0.824139 O\n0.376001 0.171807 0.484738 O\n0.164880 0.833653 0.981467 O\n0.643130 0.822383 0.509861 O\n0.831832 0.127164 0.010225 O\n",
"nsites": 33,
"nelements": 6,
"elements": [
"Mg",
"Al",
"Ga",
"Cu",
"As",
"O"
],
"chemical_system": "Al-As-Cu-Ga-Mg-O",
"density": 4.111231368982404,
"density_atomic": 0.07484868658553165,
"volume": 440.8894999418593,
"volume_molar": 8.045753418957238,
"formula_full": "Mg1 Al2 Ga2 Cu4 As4 O20",
"formula_reduced": "MgAl2Ga2Cu4(AsO5)4",
"formula_anonymous": "AB2C2D4E4F20",
"energy": -211.03154912,
"energy_per_atom": -6.3948954278787875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -197.29154912,
"band_gap": 0.0091999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.988983,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:37.543000Z",
"spacegroup": 1
},
{
"id": "mp-1233397",
"created_at": "2022-09-04T14:46:23.294089Z",
"structure_string": "K2 Mg1 Fe4 P6 O16 F12\n1.0\n7.239763 0.082106 -2.469599\n-0.570588 7.581797 -1.445213\n0.245299 0.128057 10.813512\nK Mg Fe P O F\n2 1 4 6 16 12\ndirect\n0.788829 0.111100 0.771874 K\n0.211171 0.888900 0.228126 K\n0.500000 0.000000 0.000000 Mg\n0.660045 0.332766 0.338224 Fe\n0.339955 0.667234 0.661776 Fe\n0.500000 0.500000 0.000000 Fe\n0.000000 0.000000 0.500000 Fe\n0.662191 0.734209 0.518745 P\n0.337809 0.265791 0.481255 P\n0.289772 0.093468 0.809196 P\n0.710228 0.906532 0.190804 P\n0.069813 0.591986 0.842042 P\n0.930187 0.408014 0.157958 P\n0.715497 0.559217 0.456553 O\n0.284503 0.440783 0.543447 O\n0.812292 0.879867 0.565404 O\n0.187708 0.120133 0.434596 O\n0.607820 0.078373 0.204371 O\n0.392180 0.921627 0.795629 O\n0.443942 0.222568 0.906043 O\n0.556058 0.777432 0.093957 O\n0.861126 0.855891 0.298291 O\n0.138874 0.144109 0.701709 O\n0.882117 0.357365 0.270782 O\n0.117883 0.642635 0.729218 O\n0.790470 0.457772 0.042171 O\n0.209530 0.542228 0.957829 O\n0.430301 0.273666 0.375578 O\n0.569699 0.726334 0.624422 O\n0.811525 0.205366 0.464473 F\n0.188475 0.794634 0.535527 F\n0.514198 0.419160 0.176365 F\n0.485802 0.580840 0.823635 F\n0.807028 0.954907 0.078731 F\n0.192972 0.045093 0.921269 F\n0.907319 0.447058 0.785042 F\n0.092681 0.552942 0.214958 F\n0.493755 0.204567 0.601317 F\n0.506245 0.795433 0.398683 F\n0.039906 0.254672 0.103450 F\n0.960094 0.745328 0.896550 F\n",
"nsites": 41,
"nelements": 6,
"elements": [
"K",
"Mg",
"Fe",
"P",
"O",
"F"
],
"chemical_system": "F-Fe-K-Mg-O-P",
"density": 2.754968086401172,
"density_atomic": 0.06831637697235632,
"volume": 600.1489220745756,
"volume_molar": 8.815076306574063,
"formula_full": "K2 Mg1 Fe4 P6 O16 F12",
"formula_reduced": "K2MgFe4P6(O4F3)4",
"formula_anonymous": "AB2C4D6E12F16",
"energy": -280.72989726000003,
"energy_per_atom": -6.84707066487805,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -255.16989726,
"band_gap": 1.5881000000000003,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 18.0000002,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:32.270000Z",
"spacegroup": 2
},
{
"id": "mp-1205234",
"created_at": "2022-09-04T14:46:33.337164Z",
"structure_string": "Ag8 H64 C24 S16 Cl8 O32\n1.0\n9.090284 0.000000 0.000000\n0.000000 9.750300 0.000000\n0.000000 0.000000 21.465039\nAg H C S Cl O\n8 64 24 16 8 32\ndirect\n0.479307 0.636891 0.037278 Ag\n0.520693 0.136891 0.962722 Ag\n0.479307 0.136891 0.462722 Ag\n0.520693 0.636891 0.537278 Ag\n0.536755 0.758303 0.835585 Ag\n0.463245 0.258303 0.164415 Ag\n0.536755 0.258303 0.664415 Ag\n0.463245 0.758303 0.335585 Ag\n0.127720 0.591855 0.943570 H\n0.872280 0.091855 0.056430 H\n0.127720 0.091855 0.556430 H\n0.872280 0.591855 0.443570 H\n0.173078 0.767779 0.926796 H\n0.826922 0.267779 0.073204 H\n0.173078 0.267779 0.573204 H\n0.826922 0.767779 0.426796 H\n0.162024 0.645867 0.864188 H\n0.837976 0.145867 0.135812 H\n0.162024 0.145867 0.635812 H\n0.837976 0.645867 0.364188 H\n0.520283 0.435573 0.890379 H\n0.479717 0.935573 0.109621 H\n0.520283 0.935573 0.609621 H\n0.479717 0.435573 0.390379 H\n0.345409 0.441826 0.852466 H\n0.654591 0.941826 0.147534 H\n0.345409 0.941826 0.647534 H\n0.654591 0.441826 0.352466 H\n0.793336 0.701933 0.129918 H\n0.206664 0.201933 0.870082 H\n0.793336 0.201933 0.370082 H\n0.206664 0.701933 0.629918 H\n0.887824 0.698813 0.056747 H\n0.112176 0.198813 0.943253 H\n0.887824 0.198813 0.443253 H\n0.112176 0.698813 0.556747 H\n0.899345 0.848534 0.104385 H\n0.100655 0.348534 0.895615 H\n0.899345 0.348534 0.395615 H\n0.100655 0.848534 0.604385 H\n0.321981 0.724498 0.175506 H\n0.678019 0.224498 0.824494 H\n0.321981 0.224498 0.324494 H\n0.678019 0.724498 0.675506 H\n0.499170 0.652135 0.192855 H\n0.500830 0.152135 0.807145 H\n0.499170 0.152135 0.307145 H\n0.500830 0.652135 0.692855 H\n0.876170 0.745197 0.743822 H\n0.123830 0.245197 0.256178 H\n0.876170 0.245197 0.756178 H\n0.123830 0.745197 0.243822 H\n0.892623 0.666721 0.818731 H\n0.107377 0.166721 0.181269 H\n0.892623 0.166721 0.681269 H\n0.107377 0.666721 0.318731 H\n0.943603 0.572322 0.750789 H\n0.056397 0.072322 0.249211 H\n0.943603 0.072322 0.749211 H\n0.056397 0.572322 0.250789 H\n0.124735 0.605205 0.106072 H\n0.875265 0.105205 0.893928 H\n0.124735 0.105205 0.393928 H\n0.875265 0.605205 0.606072 H\n0.145929 0.434390 0.076147 H\n0.854071 0.934390 0.923853 H\n0.145929 0.934390 0.423853 H\n0.854071 0.434390 0.576147 H\n0.105771 0.459123 0.157058 H\n0.894229 0.959123 0.842942 H\n0.105771 0.959123 0.342942 H\n0.894229 0.459123 0.657058 H\n0.402511 0.453529 0.897103 C\n0.597489 0.953529 0.102897 C\n0.402511 0.953529 0.602897 C\n0.597489 0.453529 0.397103 C\n0.380652 0.631725 0.190408 C\n0.619348 0.131725 0.809592 C\n0.380652 0.131725 0.309592 C\n0.619348 0.631725 0.690408 C\n0.191050 0.660747 0.913292 C\n0.808950 0.160747 0.086708 C\n0.191050 0.160747 0.586708 C\n0.808950 0.660747 0.413292 C\n0.828212 0.763616 0.090004 C\n0.171788 0.263616 0.909996 C\n0.828212 0.263616 0.409996 C\n0.171788 0.763616 0.590004 C\n0.867044 0.648464 0.769554 C\n0.132956 0.148464 0.230446 C\n0.867044 0.148464 0.730446 C\n0.132956 0.648464 0.269554 C\n0.163527 0.501236 0.116506 C\n0.836473 0.001236 0.883494 C\n0.163527 0.001236 0.383494 C\n0.836473 0.501236 0.616506 C\n0.386424 0.631185 0.921965 S\n0.613576 0.131185 0.078035 S\n0.386424 0.131185 0.578035 S\n0.613576 0.631185 0.421965 S\n0.670728 0.829790 0.047567 S\n0.329272 0.329790 0.952433 S\n0.670728 0.329790 0.452433 S\n0.329272 0.829790 0.547567 S\n0.360696 0.504439 0.128466 S\n0.639304 0.004439 0.871534 S\n0.360696 0.004439 0.371534 S\n0.639304 0.504439 0.628466 S\n0.679172 0.585381 0.768130 S\n0.320828 0.085381 0.231870 S\n0.679172 0.085381 0.731870 S\n0.320828 0.585381 0.268130 S\n0.782982 0.463983 0.958450 Cl\n0.217018 0.963983 0.041550 Cl\n0.782982 0.963983 0.541550 Cl\n0.217018 0.463983 0.458450 Cl\n0.257863 0.947096 0.780625 Cl\n0.742137 0.447096 0.219375 Cl\n0.257863 0.447096 0.719375 Cl\n0.742137 0.947096 0.280625 Cl\n0.253426 0.075433 0.745767 O\n0.746574 0.575433 0.254233 O\n0.253426 0.575433 0.754233 O\n0.746574 0.075433 0.245767 O\n0.288716 0.973999 0.846416 O\n0.711284 0.473999 0.153584 O\n0.288716 0.473999 0.653584 O\n0.711284 0.973999 0.346416 O\n0.379169 0.861978 0.754959 O\n0.620831 0.361978 0.245041 O\n0.379169 0.361978 0.745041 O\n0.620831 0.861978 0.254959 O\n0.920948 0.456965 0.992650 O\n0.079052 0.956965 0.007350 O\n0.920948 0.956965 0.507350 O\n0.079052 0.456965 0.492650 O\n0.118822 0.874359 0.774374 O\n0.881178 0.374359 0.225626 O\n0.118822 0.374359 0.725626 O\n0.881178 0.874359 0.274374 O\n0.659257 0.436522 0.001219 O\n0.340743 0.936522 0.998781 O\n0.659257 0.936522 0.498781 O\n0.340743 0.436522 0.501219 O\n0.764636 0.601059 0.931239 O\n0.235364 0.101059 0.068761 O\n0.764636 0.101059 0.568761 O\n0.235364 0.601059 0.431239 O\n0.781028 0.360679 0.908787 O\n0.218972 0.860679 0.091213 O\n0.781028 0.860679 0.591213 O\n0.218972 0.360679 0.408787 O\n",
"nsites": 152,
"nelements": 6,
"elements": [
"Ag",
"H",
"C",
"S",
"Cl",
"O"
],
"chemical_system": "Ag-C-Cl-H-O-S",
"density": 2.203294128311858,
"density_atomic": 0.07989442508229298,
"volume": 1902.5107176556653,
"volume_molar": 7.537623249428312,
"formula_full": "Ag8 H64 C24 S16 Cl8 O32",
"formula_reduced": "AgH8C3S2ClO4",
"formula_anonymous": "ABC2D3E4F8",
"energy": -752.88209389,
"energy_per_atom": -4.953171670328947,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -717.93809389,
"band_gap": 3.464,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0060309,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:32.134000Z",
"spacegroup": 29
},
{
"id": "mp-1234431",
"created_at": "2022-09-04T14:39:06.235748Z",
"structure_string": "Mg1 Fe3 Ni2 Sb1 P6 O24\n1.0\n8.680400 -0.041729 -0.033151\n4.336658 7.520449 -0.034594\n4.334622 2.490152 7.094147\nMg Fe Ni Sb P O\n1 3 2 1 6 24\ndirect\n0.374803 0.375315 0.377177 Mg\n0.133779 0.133816 0.133369 Fe\n0.254004 0.254204 0.253239 Fe\n0.652226 0.651989 0.651974 Fe\n0.004924 0.005754 0.005808 Ni\n0.509321 0.508999 0.509039 Ni\n0.858346 0.858577 0.859221 Sb\n0.050274 0.747562 0.461558 P\n0.461753 0.050698 0.747821 P\n0.747062 0.462361 0.051727 P\n0.258373 0.555025 0.947904 P\n0.555025 0.948601 0.258242 P\n0.948487 0.257734 0.554788 P\n0.117773 0.305094 0.511866 O\n0.305990 0.511737 0.117221 O\n0.048494 0.900515 0.266776 O\n0.511659 0.117842 0.305950 O\n0.993550 0.845625 0.604662 O\n0.249072 0.605828 0.456818 O\n0.266951 0.048062 0.900400 O\n0.455779 0.249757 0.606477 O\n0.200270 0.393055 0.992649 O\n0.604824 0.455808 0.250623 O\n0.089036 0.752899 0.935725 O\n0.392977 0.993787 0.199859 O\n0.603765 0.995920 0.846285 O\n0.900094 0.267788 0.048513 O\n0.411557 0.583988 0.753185 O\n0.844229 0.604515 -0.000583 O\n0.584230 0.753618 0.410863 O\n0.752840 0.937016 0.088710 O\n0.753620 0.410799 0.583896 O\n0.993841 0.199692 0.392453 O\n0.532575 0.906647 0.656578 O\n0.936357 0.088451 0.752516 O\n0.657283 0.533979 0.906258 O\n0.906733 0.656634 0.530124 O\n",
"nsites": 37,
"nelements": 6,
"elements": [
"Mg",
"Fe",
"Ni",
"Sb",
"P",
"O"
],
"chemical_system": "Fe-Mg-Ni-O-P-Sb",
"density": 3.5672878933321917,
"density_atomic": 0.0794213002444001,
"volume": 465.8699855849921,
"volume_molar": 7.582526024464847,
"formula_full": "Mg1 Fe3 Ni2 Sb1 P6 O24",
"formula_reduced": "MgFe3Ni2Sb(PO4)6",
"formula_anonymous": "ABC2D3E6F24",
"energy": -277.89026867,
"energy_per_atom": -7.510547801891892,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -249.55226867,
"band_gap": 1.263,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 17.0000001,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:42.450000Z",
"spacegroup": 146
},
{
"id": "mp-776731",
"created_at": "2022-09-04T14:39:06.480521Z",
"structure_string": "Na6 Li6 Fe4 P4 C4 O28\n1.0\n6.712749 0.000000 0.000000\n-0.012708 8.722325 0.000000\n-0.103088 -0.425418 10.161391\nNa Li Fe P C O\n6 6 4 4 4 28\ndirect\n0.257201 0.086403 0.121204 Na\n0.997613 0.259399 0.370991 Na\n0.000617 0.257323 0.876824 Na\n0.501295 0.255593 0.871842 Na\n0.499850 0.745731 0.123777 Na\n0.502128 0.739725 0.627646 Na\n0.240175 0.092848 0.618395 Li\n0.464095 0.289539 0.388522 Li\n0.972901 0.720147 0.117110 Li\n0.983201 0.723147 0.624827 Li\n0.760340 0.900456 0.378646 Li\n0.766898 0.897438 0.875605 Li\n0.744248 0.358312 0.117490 Fe\n0.749273 0.347543 0.608443 Fe\n0.242342 0.661156 0.391318 Fe\n0.242357 0.647172 0.888395 Fe\n0.246574 0.419635 0.148412 P\n0.243764 0.410059 0.642396 P\n0.746678 0.594872 0.358205 P\n0.753124 0.591381 0.857903 P\n0.760283 0.043576 0.134899 C\n0.762489 0.040844 0.636620 C\n0.262861 0.961546 0.369508 C\n0.245083 0.938245 0.848126 C\n0.283596 0.106098 0.348783 O\n0.249162 0.081674 0.820123 O\n0.753769 0.069200 0.010437 O\n0.761725 0.072981 0.513254 O\n0.744966 0.158642 0.221200 O\n0.746623 0.153308 0.725672 O\n0.062970 0.316117 0.113582 O\n0.430910 0.329710 0.096167 O\n0.063338 0.303695 0.604754 O\n0.430265 0.317693 0.593821 O\n0.266623 0.442445 0.301773 O\n0.728076 0.432298 0.414298 O\n0.253626 0.434047 0.795514 O\n0.749624 0.435047 0.924113 O\n0.227304 0.579756 0.088498 O\n0.771288 0.575618 0.205528 O\n0.229626 0.568834 0.581043 O\n0.779545 0.563246 0.705986 O\n0.561914 0.697006 0.389309 O\n0.926665 0.688981 0.417109 O\n0.562164 0.688068 0.883980 O\n0.926497 0.695063 0.914036 O\n0.244972 0.861741 0.270035 O\n0.225845 0.832693 0.754079 O\n0.256453 0.912221 0.488111 O\n0.259417 0.894378 0.968281 O\n0.780234 0.905810 0.178014 O\n0.777411 0.901538 0.675395 O\n",
"nsites": 52,
"nelements": 6,
"elements": [
"Na",
"Li",
"Fe",
"P",
"C",
"O"
],
"chemical_system": "C-Fe-Li-Na-O-P",
"density": 2.854896400460166,
"density_atomic": 0.08740122253640613,
"volume": 594.9573528944621,
"volume_molar": 6.890224856398932,
"formula_full": "Na6 Li6 Fe4 P4 C4 O28",
"formula_reduced": "Na3Li3Fe2P2(CO7)2",
"formula_anonymous": "A2B2C2D3E3F14",
"energy": -363.7256172,
"energy_per_atom": -6.994723407692307,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -335.4656172,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.5099329,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:29.354000Z",
"spacegroup": 1
}
]
}