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=is_gap_direct&page=25",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=is_gap_direct&page=23",
"results": [
{
"id": "mp-1226100",
"created_at": "2022-09-04T14:40:08.651081Z",
"structure_string": "Co1 Cu2 Sn1 Se4\n1.0\n-2.854531 2.854531 5.712157\n2.854531 -2.854531 5.712157\n2.854531 2.854531 -5.712157\nCo Cu Sn Se\n1 2 1 4\ndirect\n0.500000 0.500000 0.000000 Co\n0.000000 0.000000 0.000000 Cu\n0.750000 0.250000 0.500000 Cu\n0.250000 0.750000 0.500000 Sn\n0.119166 0.154417 0.505264 Se\n0.845583 0.350847 0.964749 Se\n0.649153 0.613902 0.494736 Se\n0.386098 0.880834 0.035251 Se\n",
"nsites": 8,
"nelements": 4,
"elements": [
"Co",
"Cu",
"Sn",
"Se"
],
"chemical_system": "Co-Cu-Se-Sn",
"density": 5.53495195445425,
"density_atomic": 0.04296950319592394,
"volume": 186.17855467220934,
"volume_molar": 14.014918284117504,
"formula_full": "Co1 Cu2 Sn1 Se4",
"formula_reduced": "CoCu2SnSe4",
"formula_anonymous": "ABC2D4",
"energy": -37.06956524,
"energy_per_atom": -4.633695655,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -35.18156524,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.9542925,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:47.876000Z",
"spacegroup": 82
},
{
"id": "mp-1222849",
"created_at": "2022-09-04T14:40:08.653989Z",
"structure_string": "Li4 Sc2 P4 H2 O16\n1.0\n8.301202 0.000000 0.000000\n0.000000 4.913030 0.000000\n0.000000 1.875869 7.529342\nLi Sc P H O\n4 2 4 2 16\ndirect\n0.633295 0.364987 0.092742 Li\n0.864582 0.854821 0.587141 Li\n0.364582 0.145179 0.412859 Li\n0.133295 0.635013 0.907258 Li\n0.500401 0.751261 0.743640 Sc\n0.000401 0.248739 0.256360 Sc\n0.843376 0.880971 0.984670 P\n0.650186 0.387017 0.474410 P\n0.150186 0.612983 0.525590 P\n0.343376 0.119029 0.015330 P\n0.979516 0.209801 0.764965 H\n0.479516 0.790199 0.235035 H\n0.822599 0.109133 0.088255 O\n0.675684 0.606644 0.586385 O\n0.175684 0.393356 0.413615 O\n0.322599 0.890867 0.911745 O\n0.932368 0.006389 0.799908 O\n0.560141 0.508274 0.298634 O\n0.060141 0.491726 0.701366 O\n0.432368 0.993611 0.200092 O\n0.683281 0.760888 0.935885 O\n0.814951 0.263812 0.434817 O\n0.314951 0.736188 0.565183 O\n0.183281 0.239112 0.064115 O\n0.953598 0.642889 0.085080 O\n0.545022 0.143670 0.584999 O\n0.045022 0.856330 0.415001 O\n0.453598 0.357111 0.914920 O\n",
"nsites": 28,
"nelements": 5,
"elements": [
"Li",
"Sc",
"P",
"H",
"O"
],
"chemical_system": "H-Li-O-P-Sc",
"density": 2.701495466019668,
"density_atomic": 0.09118231391932086,
"volume": 307.07709419147574,
"volume_molar": 6.604505304974449,
"formula_full": "Li4 Sc2 P4 H2 O16",
"formula_reduced": "Li2ScP2HO8",
"formula_anonymous": "ABC2D2E8",
"energy": -208.0682607,
"energy_per_atom": -7.431009310714286,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -197.0762607,
"band_gap": 4.7658000000000005,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.000394,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:53.149000Z",
"spacegroup": 4
},
{
"id": "mp-1036160",
"created_at": "2022-09-04T14:40:07.554987Z",
"structure_string": "Sr1 Mg14 Mn1 O16\n1.0\n8.684013 0.000000 0.000000\n0.000000 8.684013 0.000000\n0.000000 0.000000 4.413899\nSr Mg Mn O\n1 14 1 16\ndirect\n0.500000 0.500000 0.000000 Sr\n0.500000 0.000000 0.000000 Mg\n0.000000 0.500000 0.000000 Mg\n0.250755 0.000000 0.500000 Mg\n0.749245 0.000000 0.500000 Mg\n0.240550 0.500000 0.500000 Mg\n0.759450 0.500000 0.500000 Mg\n0.000000 0.250755 0.500000 Mg\n0.500000 0.240550 0.500000 Mg\n0.000000 0.749245 0.500000 Mg\n0.500000 0.759450 0.500000 Mg\n0.245329 0.245329 0.000000 Mg\n0.754671 0.245329 0.000000 Mg\n0.245329 0.754671 0.000000 Mg\n0.754671 0.754671 0.000000 Mg\n0.000000 0.000000 0.000000 Mn\n0.000000 0.252885 0.000000 O\n0.500000 0.229092 0.000000 O\n0.000000 0.747115 0.000000 O\n0.500000 0.770908 0.000000 O\n0.249645 0.249645 0.500000 O\n0.750355 0.249645 0.500000 O\n0.249645 0.750355 0.500000 O\n0.750355 0.750355 0.500000 O\n0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n0.500000 0.500000 0.500000 O\n0.252885 0.000000 0.000000 O\n0.747115 0.000000 0.000000 O\n0.229092 0.500000 0.000000 O\n0.770908 0.500000 0.000000 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Sr",
"Mg",
"Mn",
"O"
],
"chemical_system": "Mg-Mn-O-Sr",
"density": 3.6857298984172333,
"density_atomic": 0.09613613481143465,
"volume": 332.86131237506174,
"volume_molar": 6.264180239627974,
"formula_full": "Sr1 Mg14 Mn1 O16",
"formula_reduced": "SrMg14MnO16",
"formula_anonymous": "ABC14D16",
"energy": -205.12207861,
"energy_per_atom": -6.4100649565625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -192.46207861,
"band_gap": 1.8978,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.0006335,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:54.446000Z",
"spacegroup": 123
},
{
"id": "mp-1521749",
"created_at": "2022-09-04T14:40:07.599765Z",
"structure_string": "Na1 La1 Sn2 O6\n1.0\n0.000000 -4.073320 -4.073320\n4.073320 0.000000 -4.073320\n4.073320 -4.073320 0.000000\nNa La Sn O\n1 1 2 6\ndirect\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 La\n0.250000 0.250000 0.250000 Sn\n0.750000 0.750000 0.750000 Sn\n0.000000 0.000000 0.500000 O\n0.500000 0.500000 0.000000 O\n0.000000 0.500000 0.500000 O\n0.500000 0.000000 0.000000 O\n0.000000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Na",
"La",
"Sn",
"O"
],
"chemical_system": "La-Na-O-Sn",
"density": 6.0848804011008815,
"density_atomic": 0.07398171855828987,
"volume": 135.16852804819672,
"volume_molar": 8.140039022282487,
"formula_full": "Na1 La1 Sn2 O6",
"formula_reduced": "NaLa(SnO3)2",
"formula_anonymous": "ABC2D6",
"energy": -68.04939288,
"energy_per_atom": -6.804939288,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -63.92739288,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003697,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:48.934000Z",
"spacegroup": 225
},
{
"id": "mp-1367296",
"created_at": "2022-09-04T14:40:07.607023Z",
"structure_string": "Li1 V4 O1 F11\n1.0\n-5.257692 0.000000 0.000000\n2.596333 4.874587 0.000000\n-0.068294 -2.902394 -8.556727\nLi V O F\n1 4 1 11\ndirect\n0.858129 0.085091 0.629714 Li\n0.751272 0.250705 0.242874 V\n0.500766 0.500299 0.498851 V\n0.239024 0.755663 0.761683 V\n0.004993 0.996440 0.991536 V\n0.068714 0.933003 0.816878 O\n0.930648 0.687016 0.569565 F\n0.931828 0.075294 0.176953 F\n0.989419 0.626857 0.134192 F\n0.525771 0.876052 0.379191 F\n0.427015 0.583801 0.672451 F\n0.436537 0.182184 0.069443 F\n0.566803 0.808132 0.930600 F\n0.570930 0.420151 0.323383 F\n0.508451 0.134804 0.622894 F\n0.998980 0.363192 0.870417 F\n0.057772 0.302083 0.441744 F\n",
"nsites": 17,
"nelements": 4,
"elements": [
"Li",
"V",
"O",
"F"
],
"chemical_system": "F-Li-O-V",
"density": 3.299019519661159,
"density_atomic": 0.07751902078400949,
"volume": 219.30101577736565,
"volume_molar": 7.768597563660451,
"formula_full": "Li1 V4 O1 F11",
"formula_reduced": "LiV4OF11",
"formula_anonymous": "ABC4D11",
"energy": -97.56444365,
"energy_per_atom": -5.739084920588235,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -84.99544365,
"band_gap": 0.7704,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:46.352000Z",
"spacegroup": 1
},
{
"id": "mp-779491",
"created_at": "2022-09-04T14:40:07.613006Z",
"structure_string": "Ba4 P16 O44\n1.0\n-10.383076 0.000000 0.000000\n-0.754184 -10.413901 0.000000\n4.241859 4.224600 10.226670\nBa P O\n4 16 44\ndirect\n0.752405 0.779694 0.017550 Ba\n0.270232 0.733785 0.503410 Ba\n0.729768 0.266215 0.496590 Ba\n0.247595 0.220306 0.982450 Ba\n0.909483 0.567792 0.224478 P\n0.763162 0.901759 0.568588 P\n0.911932 0.253192 0.076350 P\n0.396752 0.773770 0.099370 P\n0.737212 0.591942 0.387012 P\n0.624258 0.931154 0.762537 P\n0.936292 0.137437 0.289232 P\n0.443115 0.588191 0.253948 P\n0.556885 0.411809 0.746052 P\n0.063708 0.862563 0.710768 P\n0.375742 0.068846 0.237463 P\n0.262788 0.408058 0.612988 P\n0.603248 0.226230 0.900630 P\n0.088068 0.746808 0.923650 P\n0.236838 0.098241 0.431412 P\n0.090517 0.432208 0.775522 P\n0.018582 0.797008 0.019628 O\n0.829385 0.020238 0.231213 O\n0.912936 0.927625 0.673986 O\n0.787011 0.592793 0.123862 O\n0.955621 0.410324 0.166773 O\n0.511661 0.778101 0.055860 O\n0.758617 0.757963 0.452955 O\n0.392803 0.904049 0.222725 O\n0.859879 0.549423 0.335722 O\n0.664503 0.871243 0.631077 O\n0.949067 0.174817 0.171178 O\n0.746571 0.241119 0.018411 O\n0.744727 0.931046 0.878329 O\n0.604070 0.562772 0.258315 O\n0.386762 0.645420 0.134258 O\n0.274403 0.985469 0.479904 O\n0.731369 0.522689 0.472686 O\n0.933417 0.266112 0.400511 O\n0.448271 0.702018 0.379172 O\n0.488108 0.859718 0.724890 O\n0.960479 0.341172 0.709991 O\n0.634439 0.547841 0.796742 O\n0.365561 0.452159 0.203258 O\n0.039521 0.658828 0.290009 O\n0.511892 0.140282 0.275110 O\n0.551729 0.297982 0.620828 O\n0.066583 0.733888 0.599489 O\n0.268631 0.477311 0.527314 O\n0.725597 0.014531 0.520096 O\n0.613238 0.354580 0.865742 O\n0.395930 0.437228 0.741685 O\n0.255273 0.068954 0.121671 O\n0.253429 0.758881 0.981589 O\n0.050933 0.825183 0.828822 O\n0.335497 0.128757 0.368923 O\n0.140121 0.450577 0.664278 O\n0.607197 0.095951 0.777275 O\n0.241383 0.242037 0.547045 O\n0.488339 0.221899 0.944140 O\n0.044379 0.589676 0.833227 O\n0.212989 0.407207 0.876138 O\n0.087064 0.072375 0.326014 O\n0.170615 0.979762 0.768787 O\n0.981418 0.202992 0.980372 O\n",
"nsites": 64,
"nelements": 3,
"elements": [
"Ba",
"P",
"O"
],
"chemical_system": "Ba-O-P",
"density": 2.626218566975901,
"density_atomic": 0.05787703231316694,
"volume": 1105.792702944793,
"volume_molar": 10.405061419553766,
"formula_full": "Ba4 P16 O44",
"formula_reduced": "BaP4O11",
"formula_anonymous": "AB4C11",
"energy": -488.25281594,
"energy_per_atom": -7.6289502490625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -458.02481594,
"band_gap": 5.078,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0012365,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:54.658000Z",
"spacegroup": 2
},
{
"id": "mp-754745",
"created_at": "2022-09-04T14:40:07.613524Z",
"structure_string": "Na4 Sn2 O6\n1.0\n4.859976 2.812457 0.000000\n-4.859976 2.812457 0.000000\n0.000000 1.903516 5.532407\nNa Sn O\n4 2 6\ndirect\n0.500000 0.500000 0.000000 Na\n0.844275 0.155725 0.000000 Na\n0.155725 0.844275 0.000000 Na\n0.000000 0.000000 0.500000 Na\n0.668495 0.331505 0.500000 Sn\n0.331505 0.668495 0.500000 Sn\n0.560068 0.925051 0.713370 O\n0.439932 0.074949 0.286630 O\n0.703128 0.703128 0.287132 O\n0.925051 0.560068 0.713370 O\n0.074949 0.439932 0.286630 O\n0.296872 0.296872 0.712868 O\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Na",
"Sn",
"O"
],
"chemical_system": "Na-O-Sn",
"density": 4.670435869564387,
"density_atomic": 0.0793445520194528,
"volume": 151.23911717414418,
"volume_molar": 7.589860433673582,
"formula_full": "Na4 Sn2 O6",
"formula_reduced": "Na2SnO3",
"formula_anonymous": "AB2C3",
"energy": -67.85565987,
"energy_per_atom": -5.654638322499999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -63.73365987,
"band_gap": 2.4741000000000004,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 3.2e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:48.788000Z",
"spacegroup": 12
},
{
"id": "mp-1212424",
"created_at": "2022-09-04T14:40:07.614416Z",
"structure_string": "Hg2 H24 C4 I8 N12\n1.0\n9.396271 -0.047756 -0.892412\n-4.858717 7.514413 -2.669035\n0.108001 -0.003466 13.185755\nHg H C I N\n2 24 4 8 12\ndirect\n0.346518 0.114638 0.234109 Hg\n0.653482 0.885362 0.765891 Hg\n0.343249 0.686612 0.456301 H\n0.656751 0.313388 0.543699 H\n0.556640 0.364831 0.047857 H\n0.443360 0.635169 0.952143 H\n0.068975 0.231884 0.921181 H\n0.931025 0.768116 0.078819 H\n0.463018 0.750010 0.087294 H\n0.536982 0.249990 0.912706 H\n0.026322 0.308718 0.618383 H\n0.973678 0.691282 0.381617 H\n0.167759 0.619826 0.691373 H\n0.832241 0.380174 0.308627 H\n0.263840 0.606596 0.175608 H\n0.736160 0.393404 0.824392 H\n0.054463 0.720905 0.684707 H\n0.945537 0.279095 0.315293 H\n0.191896 0.823309 0.442167 H\n0.808104 0.176691 0.557833 H\n0.237052 0.453886 0.399201 H\n0.762948 0.546114 0.600799 H\n0.087963 0.386078 0.100935 H\n0.912037 0.613922 0.899065 H\n0.222465 0.337413 0.857826 H\n0.777535 0.662587 0.142174 H\n0.088329 0.552947 0.382205 C\n0.911671 0.447053 0.617795 C\n0.260558 0.490518 0.017303 C\n0.739442 0.509482 0.982697 C\n0.087917 0.083798 0.340699 I\n0.912083 0.916202 0.659301 I\n0.486418 0.034553 0.686100 I\n0.513582 0.965447 0.313900 I\n0.787176 0.057757 0.999020 I\n0.212824 0.942243 0.000980 I\n0.601463 0.486512 0.289155 I\n0.398537 0.513488 0.710845 I\n0.054281 0.608015 0.673056 N\n0.945719 0.391985 0.326944 N\n0.409755 0.630810 0.023044 N\n0.590245 0.369190 0.976956 N\n0.176084 0.343823 0.924356 N\n0.823916 0.656177 0.075644 N\n0.084001 0.699850 0.405841 N\n0.915999 0.300150 0.594159 N\n0.235347 0.566158 0.411695 N\n0.764653 0.433842 0.588305 N\n0.197731 0.495978 0.104311 N\n0.802269 0.504022 0.895689 N\n",
"nsites": 50,
"nelements": 5,
"elements": [
"Hg",
"H",
"C",
"I",
"N"
],
"chemical_system": "C-H-Hg-I-N",
"density": 2.9626276546115946,
"density_atomic": 0.05384512241233343,
"volume": 928.5892158831329,
"volume_molar": 11.184189932532508,
"formula_full": "Hg2 H24 C4 I8 N12",
"formula_reduced": "HgH12C2(I2N3)2",
"formula_anonymous": "AB2C4D6E12",
"energy": -255.48872295,
"energy_per_atom": -5.1097744590000005,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -248.12472295,
"band_gap": 2.2238,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0045338,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:48.002000Z",
"spacegroup": 2
},
{
"id": "mp-11715",
"created_at": "2022-09-04T14:40:07.617820Z",
"structure_string": "Mg1 Sn1 B2 O6\n1.0\n5.239886 -2.384429 0.000000\n5.239886 2.384429 0.000000\n4.154844 0.000000 3.984869\nMg Sn B O\n1 1 2 6\ndirect\n0.000000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 Sn\n0.752396 0.752396 0.752396 B\n0.247604 0.247604 0.247604 B\n0.461652 0.749932 0.043215 O\n0.749932 0.043215 0.461652 O\n0.956785 0.538348 0.250068 O\n0.538348 0.250068 0.956785 O\n0.250068 0.956785 0.538348 O\n0.043215 0.461652 0.749932 O\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Mg",
"Sn",
"B",
"O"
],
"chemical_system": "B-Mg-O-Sn",
"density": 4.346391961451639,
"density_atomic": 0.10042682249872673,
"volume": 99.57499153303179,
"volume_molar": 5.996546151877256,
"formula_full": "Mg1 Sn1 B2 O6",
"formula_reduced": "MgSn(BO3)2",
"formula_anonymous": "ABC2D6",
"energy": -75.80707184,
"energy_per_atom": -7.580707184,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -71.68507184,
"band_gap": 3.623,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001262,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:45.988000Z",
"spacegroup": 148
},
{
"id": "mp-17999",
"created_at": "2022-09-04T14:40:07.556541Z",
"structure_string": "Na4 V4 F16\n1.0\n5.440531 0.000000 0.000000\n0.000000 7.730980 0.000000\n0.000000 1.810493 7.954526\nNa V F\n4 4 16\ndirect\n0.217879 0.894116 0.375852 Na\n0.717879 0.605884 0.624148 Na\n0.782121 0.105884 0.624148 Na\n0.282121 0.394116 0.375852 Na\n0.747329 0.702280 0.174877 V\n0.247329 0.797720 0.825123 V\n0.252671 0.297720 0.825123 V\n0.752671 0.202280 0.174877 V\n0.857163 0.951323 0.178005 F\n0.357163 0.548677 0.821995 F\n0.142837 0.048677 0.821995 F\n0.642837 0.451323 0.178005 F\n0.466145 0.793815 0.022157 F\n0.966146 0.706185 0.977843 F\n0.533855 0.206185 0.977843 F\n0.033855 0.293815 0.022157 F\n0.527436 0.688136 0.364495 F\n0.027436 0.811864 0.635505 F\n0.472564 0.311864 0.635505 F\n0.972564 0.188136 0.364495 F\n0.012609 0.626739 0.327480 F\n0.512609 0.873261 0.672520 F\n0.987391 0.373261 0.672520 F\n0.487391 0.126739 0.327480 F\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Na",
"V",
"F"
],
"chemical_system": "F-Na-V",
"density": 2.976409349126921,
"density_atomic": 0.07173334732970661,
"volume": 334.57242542564285,
"volume_molar": 8.395176001365934,
"formula_full": "Na4 V4 F16",
"formula_reduced": "NaVF4",
"formula_anonymous": "ABC4",
"energy": -148.58563363000002,
"energy_per_atom": -6.191068067916667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -134.39363363,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0003668,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:52.653000Z",
"spacegroup": 14
},
{
"id": "mp-1226469",
"created_at": "2022-09-04T14:40:07.559000Z",
"structure_string": "Ce1 Zn1 Ag1 As2\n1.0\n2.165249 -3.750321 0.000000\n2.165249 3.750321 0.000000\n0.000000 0.000000 6.913455\nCe Zn Ag As\n1 1 1 2\ndirect\n0.333333 0.666667 0.991576 Ce\n0.000000 0.000000 0.371980 Zn\n0.666667 0.333333 0.637313 Ag\n0.666667 0.333333 0.243482 As\n0.000000 0.000000 0.755650 As\n",
"nsites": 5,
"nelements": 4,
"elements": [
"Ce",
"Zn",
"Ag",
"As"
],
"chemical_system": "Ag-As-Ce-Zn",
"density": 6.8509429478152795,
"density_atomic": 0.04453162875880501,
"volume": 112.27974676339176,
"volume_molar": 13.523288790125992,
"formula_full": "Ce1 Zn1 Ag1 As2",
"formula_reduced": "CeZnAgAs2",
"formula_anonymous": "ABCD2",
"energy": -22.39113182,
"energy_per_atom": -4.478226363999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -22.39113182,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.0023073,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:47.995000Z",
"spacegroup": 156
},
{
"id": "mp-867764",
"created_at": "2022-09-04T14:40:07.707397Z",
"structure_string": "Ti3 Co2 P6 W1 O24\n1.0\n7.469157 -4.354506 0.000000\n7.469157 4.354506 0.000000\n4.930487 0.000000 7.102136\nTi Co P W O\n3 2 6 1 24\ndirect\n0.643995 0.643995 0.643995 Ti\n0.857408 0.857408 0.857408 Ti\n0.356283 0.356283 0.356283 Ti\n0.995175 0.995175 0.995175 Co\n0.500575 0.500575 0.500575 Co\n0.954727 0.252258 0.546036 P\n0.546036 0.954727 0.252258 P\n0.252258 0.546036 0.954727 P\n0.743970 0.462098 0.042480 P\n0.462098 0.042480 0.743970 P\n0.042480 0.743970 0.462098 P\n0.139378 0.139378 0.139378 W\n0.497323 0.119479 0.313567 O\n0.313567 0.497323 0.119478 O\n0.119479 0.313567 0.497323 O\n0.941367 0.090582 0.740286 O\n0.983000 0.192082 0.394806 O\n0.762686 0.415722 0.566714 O\n0.740286 0.941367 0.090582 O\n0.566714 0.762686 0.415722 O\n0.811254 0.619675 0.999306 O\n0.415722 0.566714 0.762686 O\n0.898649 0.267394 0.050212 O\n0.619675 0.999306 0.811254 O\n0.394806 0.983000 0.192082 O\n0.090582 0.740286 0.941367 O\n0.581754 0.450336 0.235565 O\n0.192082 0.394806 0.983000 O\n0.450336 0.235565 0.581754 O\n0.267394 0.050212 0.898649 O\n0.235565 0.581754 0.450336 O\n0.999306 0.811254 0.619675 O\n0.050212 0.898649 0.267394 O\n0.883419 0.676058 0.514395 O\n0.676058 0.514395 0.883419 O\n0.514395 0.883419 0.676058 O\n",
"nsites": 36,
"nelements": 5,
"elements": [
"Ti",
"Co",
"P",
"W",
"O"
],
"chemical_system": "Co-O-P-Ti-W",
"density": 3.6487463867237837,
"density_atomic": 0.07792432322014135,
"volume": 461.98668801136233,
"volume_molar": 7.728191290140634,
"formula_full": "Ti3 Co2 P6 W1 O24",
"formula_reduced": "Ti3Co2P6WO24",
"formula_anonymous": "AB2C3D6E24",
"energy": -292.15504697,
"energy_per_atom": -8.115417971388888,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -267.95304697,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.5219715,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:48.577000Z",
"spacegroup": 146
}
]
}