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=-density&page=10174",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-density&page=10172",
"results": [
{
"id": "mp-23204",
"created_at": "2022-09-04T14:40:35.476343Z",
"structure_string": "Fe2 Cl6\n1.0\n6.635793 -2.965941 0.000000\n6.635793 2.965941 0.000000\n5.310133 0.000000 4.963169\nFe Cl\n2 6\ndirect\n0.333321 0.333321 0.333321 Fe\n0.666679 0.666679 0.666679 Fe\n0.693192 0.440334 0.066666 Cl\n0.440334 0.066666 0.693192 Cl\n0.933334 0.306808 0.559666 Cl\n0.559666 0.933334 0.306808 Cl\n0.306808 0.559666 0.933334 Cl\n0.066666 0.693192 0.440334 Cl\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Fe",
"Cl"
],
"chemical_system": "Cl-Fe",
"density": 2.7573776826129017,
"density_atomic": 0.0409492158982909,
"volume": 195.36393614642807,
"volume_molar": 14.706364036268024,
"formula_full": "Fe2 Cl6",
"formula_reduced": "FeCl3",
"formula_anonymous": "AB3",
"energy": -36.76138591,
"energy_per_atom": -4.59517323875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -33.07738591,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0138601,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:06.781000Z",
"spacegroup": 148
},
{
"id": "mp-561336",
"created_at": "2022-09-04T14:42:49.854075Z",
"structure_string": "Li4 Mg4 Si8 O22\n1.0\n6.960519 0.000000 0.000000\n-1.917728 7.253263 0.000000\n-1.678221 -1.931900 8.369544\nLi Mg Si O\n4 4 8 22\ndirect\n0.610393 0.794243 0.195539 Li\n0.141944 0.753891 0.151798 Li\n0.389607 0.205757 0.804461 Li\n0.858056 0.246109 0.848202 Li\n0.117671 0.380291 0.610748 Mg\n0.368869 0.619790 0.398894 Mg\n0.631131 0.380210 0.601106 Mg\n0.882329 0.619709 0.389252 Mg\n0.759526 0.608304 0.968314 Si\n0.959620 0.225658 0.233411 Si\n0.521350 0.224260 0.225586 Si\n0.232543 0.025230 0.404924 Si\n0.240474 0.391696 0.031686 Si\n0.767457 0.974770 0.595076 Si\n0.478650 0.775740 0.774414 Si\n0.040380 0.774342 0.766589 Si\n0.324174 0.594018 0.158691 O\n0.975336 0.739835 0.933190 O\n0.399464 0.260015 0.058368 O\n0.414072 0.590008 0.629726 O\n0.063278 0.415993 0.373814 O\n0.675826 0.405982 0.841309 O\n0.979553 0.952381 0.705550 O\n0.290379 0.848872 0.818486 O\n0.020447 0.047619 0.294450 O\n0.674506 0.805331 0.436032 O\n0.182539 0.805483 0.416031 O\n0.024664 0.260165 0.066810 O\n0.709621 0.151128 0.181514 O\n0.381435 0.038624 0.274247 O\n0.600536 0.739985 0.941632 O\n0.817461 0.194517 0.583969 O\n0.618565 0.961376 0.725753 O\n0.936722 0.584007 0.626186 O\n0.183164 0.382214 0.844123 O\n0.325494 0.194669 0.563968 O\n0.816836 0.617786 0.155877 O\n0.585928 0.409992 0.370274 O\n",
"nsites": 38,
"nelements": 4,
"elements": [
"Li",
"Mg",
"Si",
"O"
],
"chemical_system": "Li-Mg-O-Si",
"density": 2.757374486337293,
"density_atomic": 0.08993044685774026,
"volume": 422.54877327710466,
"volume_molar": 6.696442606947503,
"formula_full": "Li4 Mg4 Si8 O22",
"formula_reduced": "Li2Mg2Si4O11",
"formula_anonymous": "A2B2C4D11",
"energy": -284.71955642999995,
"energy_per_atom": -7.492619906052631,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -269.60555643,
"band_gap": 5.0231,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004904,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:57.974000Z",
"spacegroup": 2
},
{
"id": "mp-1247105",
"created_at": "2022-09-04T14:41:24.008390Z",
"structure_string": "Mg2 Si14 N20\n1.0\n6.731673 0.000000 0.020898\n0.000000 6.886122 0.000000\n-2.568487 0.000000 9.371212\nMg Si N\n2 14 20\ndirect\n0.995229 0.931250 0.696176 Mg\n0.995229 0.068750 0.196176 Mg\n0.541091 0.979014 0.823231 Si\n0.541091 0.020986 0.323231 Si\n0.348897 0.022193 0.018300 Si\n0.348897 0.977807 0.518300 Si\n0.110148 0.398205 0.072303 Si\n0.110148 0.601795 0.572303 Si\n0.661596 0.360873 0.992028 Si\n0.661596 0.639127 0.492028 Si\n0.843174 0.617540 0.808618 Si\n0.843174 0.382460 0.308618 Si\n0.298150 0.618920 0.882166 Si\n0.298150 0.381080 0.382166 Si\n0.483665 0.367819 0.685947 Si\n0.483665 0.632181 0.185947 Si\n0.749219 0.847545 0.811631 N\n0.749219 0.152455 0.311631 N\n0.557742 0.132745 0.970606 N\n0.557742 0.867255 0.470606 N\n0.310006 0.870814 0.862344 N\n0.310006 0.129186 0.362344 N\n0.150620 0.158594 0.039087 N\n0.150620 0.841406 0.539087 N\n0.288870 0.506559 0.722334 N\n0.288870 0.493441 0.222334 N\n0.443057 0.120577 0.670300 N\n0.443057 0.879423 0.170300 N\n0.885036 0.378825 0.132650 N\n0.885036 0.621175 0.632650 N\n0.076344 0.570408 0.934831 N\n0.076344 0.429592 0.434831 N\n0.699969 0.414280 0.824762 N\n0.699969 0.585720 0.324762 N\n0.499486 0.541291 0.021985 N\n0.499486 0.458709 0.521985 N\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Mg",
"Si",
"N"
],
"chemical_system": "Mg-N-Si",
"density": 2.7573249213494764,
"density_atomic": 0.0828017742327682,
"volume": 434.7732924031145,
"volume_molar": 7.272961015389428,
"formula_full": "Mg2 Si14 N20",
"formula_reduced": "MgSi7N10",
"formula_anonymous": "AB7C10",
"energy": -288.38885522000004,
"energy_per_atom": -8.01080153388889,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -281.16885522,
"band_gap": 2.963,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0005246,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:20.874000Z",
"spacegroup": 7
},
{
"id": "mp-26364",
"created_at": "2022-09-04T14:46:11.620913Z",
"structure_string": "Ni2 P8 O24\n1.0\n6.684039 4.770931 0.000000\n-6.684039 4.770931 0.000000\n0.000000 2.663812 7.074093\nNi P O\n2 8 24\ndirect\n0.870310 0.128370 0.743604 Ni\n0.128370 0.870310 0.243604 Ni\n0.601554 0.271193 0.615946 P\n0.736030 0.392868 0.900429 P\n0.046331 0.208766 0.309799 P\n0.271193 0.601554 0.115946 P\n0.392868 0.736030 0.400429 P\n0.952245 0.789158 0.678886 P\n0.789158 0.952245 0.178886 P\n0.208766 0.046331 0.809799 P\n0.648792 0.318664 0.104136 O\n0.871018 0.127677 0.244593 O\n0.127677 0.871018 0.744593 O\n0.108293 0.655594 0.183698 O\n0.003872 0.266727 0.487344 O\n0.162620 0.388199 0.143738 O\n0.346689 0.892882 0.296587 O\n0.083904 0.148124 0.817808 O\n0.148124 0.083904 0.317808 O\n0.366642 0.590696 0.283259 O\n0.318664 0.648792 0.604136 O\n0.402234 0.689364 0.928666 O\n0.611410 0.835948 0.345272 O\n0.266727 0.003872 0.987344 O\n0.388199 0.162620 0.643738 O\n0.995827 0.731762 0.500918 O\n0.590696 0.366642 0.783259 O\n0.731762 0.995827 0.000918 O\n0.851545 0.915055 0.669334 O\n0.689364 0.402234 0.428666 O\n0.915055 0.851545 0.169334 O\n0.655594 0.108293 0.683698 O\n0.835948 0.611410 0.845272 O\n0.892882 0.346689 0.796587 O\n",
"nsites": 34,
"nelements": 3,
"elements": [
"Ni",
"P",
"O"
],
"chemical_system": "Ni-O-P",
"density": 2.757288781991932,
"density_atomic": 0.07535915941971144,
"volume": 451.17276070766167,
"volume_molar": 7.9912525648804005,
"formula_full": "Ni2 P8 O24",
"formula_reduced": "Ni(PO3)4",
"formula_anonymous": "AB4C12",
"energy": -246.03814164,
"energy_per_atom": -7.236415930588235,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -224.46814164,
"band_gap": 0.6076,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0000373,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:21.090000Z",
"spacegroup": 9
},
{
"id": "mp-818273",
"created_at": "2022-09-04T14:41:55.836256Z",
"structure_string": "Ni4 P20 O56\n1.0\n8.210669 0.000000 0.000000\n0.000000 9.794098 0.000000\n0.000000 1.771253 13.107670\nNi P O\n4 20 56\ndirect\n0.289886 0.699556 0.501861 Ni\n0.210114 0.199556 0.001861 Ni\n0.710114 0.300444 0.498139 Ni\n0.789886 0.800444 0.998139 Ni\n0.569452 0.039139 0.662329 P\n0.930548 0.539139 0.162329 P\n0.430548 0.960861 0.337671 P\n0.069452 0.460861 0.837671 P\n0.226330 0.931448 0.662755 P\n0.273670 0.431448 0.162755 P\n0.773670 0.068552 0.337245 P\n0.726330 0.568552 0.837245 P\n0.561003 0.507247 0.641828 P\n0.938997 0.007247 0.141828 P\n0.438997 0.492753 0.358172 P\n0.061003 0.992753 0.858172 P\n0.221390 0.409147 0.646762 P\n0.278610 0.909147 0.146762 P\n0.778610 0.590853 0.353238 P\n0.721390 0.090853 0.853238 P\n0.094972 0.190136 0.532110 P\n0.405028 0.690136 0.032110 P\n0.905028 0.809864 0.467890 P\n0.594972 0.309864 0.967890 P\n0.506996 0.618484 0.561056 O\n0.993004 0.118484 0.061056 O\n0.493004 0.381516 0.438944 O\n0.006996 0.881516 0.938944 O\n0.401381 0.416451 0.688596 O\n0.098619 0.916451 0.188596 O\n0.598619 0.583549 0.311404 O\n0.901381 0.083549 0.811404 O\n0.163470 0.529824 0.577617 O\n0.336530 0.029824 0.077617 O\n0.836530 0.470176 0.422383 O\n0.663470 0.970176 0.922383 O\n0.308548 0.591816 0.377430 O\n0.191452 0.091816 0.877430 O\n0.691452 0.408184 0.622570 O\n0.808548 0.908184 0.122570 O\n0.379635 0.011916 0.696581 O\n0.120365 0.511916 0.196581 O\n0.620365 0.988084 0.303419 O\n0.879635 0.488084 0.803419 O\n0.221439 0.267358 0.601055 O\n0.278561 0.767358 0.101055 O\n0.778561 0.732642 0.398945 O\n0.721439 0.232642 0.898945 O\n0.258699 0.796214 0.631053 O\n0.241301 0.296214 0.131053 O\n0.741301 0.203786 0.368947 O\n0.758699 0.703786 0.868947 O\n0.425766 0.867713 0.436774 O\n0.074234 0.367713 0.936774 O\n0.574234 0.132287 0.563226 O\n0.925766 0.632287 0.063226 O\n0.616064 0.130743 0.753111 O\n0.883936 0.630743 0.253111 O\n0.383936 0.869257 0.246889 O\n0.116064 0.369257 0.746889 O\n0.107597 0.923191 0.756553 O\n0.392403 0.423191 0.256553 O\n0.892403 0.076809 0.243447 O\n0.607597 0.576809 0.743447 O\n0.661771 0.905365 0.676686 O\n0.838229 0.405365 0.176686 O\n0.338229 0.094635 0.323314 O\n0.161771 0.594635 0.823314 O\n0.076131 0.782791 0.437589 O\n0.423869 0.282791 0.937589 O\n0.923869 0.217209 0.562411 O\n0.576131 0.717209 0.062411 O\n0.143070 0.031758 0.572648 O\n0.356930 0.531758 0.072648 O\n0.856930 0.968242 0.427352 O\n0.643070 0.468242 0.927352 O\n0.134665 0.218582 0.420484 O\n0.365335 0.718582 0.920484 O\n0.865335 0.781418 0.579516 O\n0.634665 0.281418 0.079516 O\n",
"nsites": 80,
"nelements": 3,
"elements": [
"Ni",
"P",
"O"
],
"chemical_system": "Ni-O-P",
"density": 2.757224124587572,
"density_atomic": 0.07589645621356725,
"volume": 1054.0676599561602,
"volume_molar": 7.934679773524767,
"formula_full": "Ni4 P20 O56",
"formula_reduced": "NiP5O14",
"formula_anonymous": "AB5C14",
"energy": -594.4527300799999,
"energy_per_atom": -7.430659125999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -545.81673008,
"band_gap": 0.248,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.0001995,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:30.540000Z",
"spacegroup": 14
},
{
"id": "mp-864762",
"created_at": "2022-09-04T14:40:29.389552Z",
"structure_string": "Li1 Mg2 Zn1\n1.0\n0.000000 3.314854 3.314854\n3.314854 0.000000 3.314854\n3.314854 3.314854 0.000000\nLi Mg Zn\n1 2 1\ndirect\n0.500000 0.500000 0.500000 Li\n0.250000 0.250000 0.250000 Mg\n0.750000 0.750000 0.750000 Mg\n0.000000 0.000000 0.000000 Zn\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Li",
"Mg",
"Zn"
],
"chemical_system": "Li-Mg-Zn",
"density": 2.7571961595064627,
"density_atomic": 0.05490814610190937,
"volume": 72.84893561286901,
"volume_molar": 10.967663611921852,
"formula_full": "Li1 Mg2 Zn1",
"formula_reduced": "LiMg2Zn",
"formula_anonymous": "ABC2",
"energy": -6.91898912,
"energy_per_atom": -1.72974728,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -6.91898912,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0018193,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:50.454000Z",
"spacegroup": 225
},
{
"id": "mp-766584",
"created_at": "2022-09-04T14:39:26.880604Z",
"structure_string": "Li12 V4 P4 C4 O28\n1.0\n6.534964 0.000000 0.000000\n0.000000 9.692536 0.000000\n0.000000 4.520805 8.624096\nLi V P C O\n12 4 4 4 28\ndirect\n0.248056 0.437213 0.889674 Li\n0.251944 0.937213 0.889674 Li\n0.478656 0.271868 0.703176 Li\n0.021344 0.771868 0.703176 Li\n0.734754 0.071857 0.628931 Li\n0.765246 0.571857 0.628931 Li\n0.234754 0.428143 0.371069 Li\n0.265246 0.928143 0.371069 Li\n0.978656 0.228132 0.296824 Li\n0.521344 0.728132 0.296824 Li\n0.748056 0.062787 0.110326 Li\n0.751944 0.562787 0.110326 Li\n0.981205 0.235518 0.752272 V\n0.518795 0.735518 0.752272 V\n0.481205 0.264482 0.247728 V\n0.018795 0.764482 0.247728 V\n0.257740 0.063208 0.591447 P\n0.242260 0.563208 0.591447 P\n0.757740 0.436792 0.408553 P\n0.742260 0.936792 0.408553 P\n0.739126 0.394063 0.946347 C\n0.760874 0.894063 0.946347 C\n0.239126 0.105937 0.053653 C\n0.260874 0.605937 0.053653 C\n0.788671 0.036000 0.923617 O\n0.711329 0.536000 0.923617 O\n0.230587 0.219822 0.910920 O\n0.773429 0.363359 0.833718 O\n0.269413 0.719822 0.910920 O\n0.726571 0.863359 0.833718 O\n0.058090 0.060786 0.680066 O\n0.433593 0.081118 0.687270 O\n0.066407 0.581118 0.687270 O\n0.441910 0.560786 0.680066 O\n0.746370 0.305877 0.578841 O\n0.220827 0.402632 0.590729 O\n0.753630 0.805877 0.578841 O\n0.279173 0.902632 0.590729 O\n0.720827 0.097368 0.409271 O\n0.246370 0.194123 0.421159 O\n0.779173 0.597368 0.409271 O\n0.253630 0.694123 0.421159 O\n0.933593 0.418882 0.312730 O\n0.558089 0.439214 0.319934 O\n0.941910 0.939214 0.319934 O\n0.566407 0.918882 0.312730 O\n0.273429 0.136641 0.166282 O\n0.730587 0.280178 0.089080 O\n0.226571 0.636641 0.166282 O\n0.769413 0.780178 0.089080 O\n0.288671 0.464000 0.076383 O\n0.211329 0.964000 0.076383 O\n",
"nsites": 52,
"nelements": 5,
"elements": [
"Li",
"V",
"P",
"C",
"O"
],
"chemical_system": "C-Li-O-P-V",
"density": 2.757097646903641,
"density_atomic": 0.0951939042446029,
"volume": 546.2534645746309,
"volume_molar": 6.326183181357887,
"formula_full": "Li12 V4 P4 C4 O28",
"formula_reduced": "Li3VPCO7",
"formula_anonymous": "ABCD3E7",
"energy": -381.89442769,
"energy_per_atom": -7.344123609423077,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -355.85842769,
"band_gap": 3.2087,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 11.9993028,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:29.790000Z",
"spacegroup": 14
},
{
"id": "mp-1233455",
"created_at": "2022-09-04T14:41:24.524029Z",
"structure_string": "Mg1 V1 Fe1 P4 O14\n1.0\n5.103880 -0.084153 0.202664\n-0.147280 8.489546 -0.042368\n-2.096871 0.020150 6.576494\nMg V Fe P O\n1 1 1 4 14\ndirect\n0.129190 0.823137 0.529938 Mg\n0.211486 0.490407 0.735971 V\n0.741901 0.031103 0.259757 Fe\n0.358512 0.188293 0.510773 P\n0.272095 0.768353 0.104232 P\n0.739962 0.275681 0.892354 P\n0.627437 0.683551 0.475268 P\n0.983498 0.329166 0.817488 O\n0.154426 0.681364 0.906343 O\n0.129008 0.058704 0.485193 O\n0.254932 0.353154 0.511489 O\n0.428271 0.669169 0.608442 O\n0.556196 0.407862 0.916494 O\n0.558766 0.149893 0.728039 O\n0.466560 0.639976 0.249901 O\n0.460753 0.905962 0.073152 O\n0.521860 0.172424 0.356815 O\n0.723253 0.860354 0.479333 O\n0.880476 0.588440 0.531983 O\n0.842242 0.173756 0.078419 O\n0.070340 0.815821 0.220692 O\n",
"nsites": 21,
"nelements": 5,
"elements": [
"Mg",
"V",
"Fe",
"P",
"O"
],
"chemical_system": "Fe-Mg-O-P-V",
"density": 2.757082981827864,
"density_atomic": 0.07279546665152262,
"volume": 288.4795024466095,
"volume_molar": 8.272686524324984,
"formula_full": "Mg1 V1 Fe1 P4 O14",
"formula_reduced": "MgVFe(P2O7)2",
"formula_anonymous": "ABCD4E14",
"energy": -165.01400327000002,
"energy_per_atom": -7.85780967952381,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -151.44000327,
"band_gap": 1.5917,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.0008294,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:22.642000Z",
"spacegroup": 1
},
{
"id": "mp-1201143",
"created_at": "2022-09-04T14:44:12.903613Z",
"structure_string": "As4 Cl4 O4 F32\n1.0\n5.375914 0.000000 0.000000\n0.000000 8.294725 0.000000\n0.000000 0.000000 15.038974\nAs Cl O F\n4 4 4 32\ndirect\n0.388183 0.941972 0.402068 As\n0.611817 0.441972 0.597932 As\n0.888183 0.441972 0.097932 As\n0.111817 0.941972 0.902068 As\n0.125748 0.488136 0.386800 Cl\n0.874252 0.988136 0.613200 Cl\n0.625748 0.988136 0.113200 Cl\n0.374252 0.488136 0.886800 Cl\n0.337919 0.472337 0.334193 O\n0.662081 0.972337 0.665807 O\n0.837919 0.972337 0.165807 O\n0.162081 0.472337 0.834193 O\n0.122875 0.978107 0.336768 F\n0.877125 0.478107 0.663232 F\n0.622875 0.478107 0.163232 F\n0.377125 0.978107 0.836768 F\n0.529249 0.833362 0.315158 F\n0.470751 0.333362 0.684842 F\n0.029249 0.333362 0.184842 F\n0.970751 0.833362 0.815158 F\n0.526011 0.122698 0.366887 F\n0.473989 0.622698 0.633113 F\n0.026011 0.622698 0.133113 F\n0.973989 0.122698 0.866887 F\n0.248561 0.756264 0.441311 F\n0.751439 0.256264 0.558689 F\n0.748561 0.256264 0.058689 F\n0.251439 0.756264 0.941311 F\n0.247337 0.040590 0.494126 F\n0.752663 0.540590 0.505874 F\n0.747337 0.540590 0.005874 F\n0.252663 0.040590 0.994126 F\n0.654132 0.900033 0.471179 F\n0.345868 0.400033 0.528821 F\n0.154132 0.400033 0.028821 F\n0.845868 0.900033 0.971179 F\n0.915688 0.581031 0.327465 F\n0.084312 0.081031 0.672535 F\n0.415688 0.081031 0.172535 F\n0.584312 0.581031 0.827465 F\n0.980723 0.315440 0.380472 F\n0.019277 0.815440 0.619528 F\n0.480723 0.815440 0.119528 F\n0.519277 0.315440 0.880472 F\n",
"nsites": 44,
"nelements": 4,
"elements": [
"As",
"Cl",
"O",
"F"
],
"chemical_system": "As-Cl-F-O",
"density": 2.7570542742143185,
"density_atomic": 0.06561152970012515,
"volume": 670.6138418217076,
"volume_molar": 9.178479434215223,
"formula_full": "As4 Cl4 O4 F32",
"formula_reduced": "AsClOF8",
"formula_anonymous": "ABCD8",
"energy": -185.07252338,
"energy_per_atom": -4.206193713181818,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -167.54052338,
"band_gap": 2.8596,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0001728,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:28.831000Z",
"spacegroup": 33
},
{
"id": "mp-28262",
"created_at": "2022-09-04T14:41:28.372227Z",
"structure_string": "Na20 Mn4 O16\n1.0\n5.886002 0.000000 0.000000\n0.000000 12.145041 0.000000\n0.000000 0.000000 7.882268\nNa Mn O\n20 4 16\ndirect\n0.238618 0.338809 0.500000 Na\n0.238618 0.838809 0.500000 Na\n0.738618 0.161191 0.000000 Na\n0.738618 0.661191 0.000000 Na\n0.747193 0.303535 0.301170 Na\n0.747193 0.803535 0.301170 Na\n0.247193 0.196465 0.801170 Na\n0.247193 0.696465 0.801170 Na\n0.747193 0.303535 0.698830 Na\n0.747193 0.803535 0.698830 Na\n0.247193 0.196465 0.198830 Na\n0.247193 0.696465 0.198830 Na\n0.435681 0.464290 0.821134 Na\n0.435681 0.964290 0.821134 Na\n0.435681 0.464290 0.178866 Na\n0.435681 0.964290 0.178866 Na\n0.935681 0.035710 0.321134 Na\n0.935681 0.535710 0.321134 Na\n0.935681 0.035710 0.678866 Na\n0.935681 0.535710 0.678866 Na\n0.495136 0.586541 0.500000 Mn\n0.995136 0.913459 0.000000 Mn\n0.495136 0.086541 0.500000 Mn\n0.995136 0.413459 0.000000 Mn\n0.614985 0.436596 0.500000 O\n0.614985 0.936596 0.500000 O\n0.114985 0.063404 0.000000 O\n0.114985 0.563404 0.000000 O\n0.188601 0.142341 0.500000 O\n0.188601 0.642341 0.500000 O\n0.688601 0.357659 0.000000 O\n0.688601 0.857659 0.000000 O\n0.594756 0.129040 0.274897 O\n0.594756 0.629040 0.274897 O\n0.094756 0.370960 0.225103 O\n0.094756 0.870960 0.225103 O\n0.094756 0.370960 0.774897 O\n0.094756 0.870960 0.774897 O\n0.594756 0.129040 0.725103 O\n0.594756 0.629040 0.725103 O\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Na",
"Mn",
"O"
],
"chemical_system": "Mn-Na-O",
"density": 2.757020062743574,
"density_atomic": 0.07098872953199808,
"volume": 563.4697263031035,
"volume_molar": 8.48323501448991,
"formula_full": "Na20 Mn4 O16",
"formula_reduced": "Na5MnO4",
"formula_anonymous": "AB4C5",
"energy": -209.20292455,
"energy_per_atom": -5.2300731137500005,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -191.53892455,
"band_gap": 1.1895,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.8e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:16.481000Z",
"spacegroup": 31
},
{
"id": "mp-555396",
"created_at": "2022-09-04T14:43:02.857066Z",
"structure_string": "Mg8 P4 Cl4 O16\n1.0\n4.864961 0.000000 0.000000\n0.000000 8.010693 0.000000\n0.000000 0.000000 11.067949\nMg P Cl O\n8 4 4 16\ndirect\n0.507207 0.163279 0.627517 Mg\n0.007207 0.836721 0.372483 Mg\n0.000539 0.401638 0.378293 Mg\n0.007207 0.663279 0.872483 Mg\n0.507207 0.336721 0.127517 Mg\n0.500539 0.901638 0.121707 Mg\n0.000539 0.098362 0.878293 Mg\n0.500539 0.598362 0.621707 Mg\n0.952856 0.120501 0.166352 P\n0.452856 0.879499 0.833648 P\n0.952856 0.379499 0.666352 P\n0.452856 0.620501 0.333648 P\n0.257645 0.378050 0.937876 Cl\n0.757645 0.621950 0.062124 Cl\n0.757645 0.878050 0.562124 Cl\n0.257645 0.121950 0.437876 Cl\n0.347282 0.460199 0.270443 O\n0.347866 0.778322 0.266914 O\n0.768711 0.619612 0.348178 O\n0.847866 0.221678 0.733086 O\n0.796795 0.123140 0.042052 O\n0.268711 0.380388 0.651822 O\n0.768711 0.880388 0.848178 O\n0.847282 0.539801 0.729557 O\n0.796795 0.376860 0.542052 O\n0.347866 0.721678 0.766914 O\n0.296795 0.623140 0.457948 O\n0.268711 0.119612 0.151822 O\n0.296795 0.876860 0.957948 O\n0.847282 0.960199 0.229557 O\n0.847866 0.278322 0.233086 O\n0.347282 0.039801 0.770443 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Mg",
"P",
"Cl",
"O"
],
"chemical_system": "Cl-Mg-O-P",
"density": 2.7569499447894428,
"density_atomic": 0.07418795121143863,
"volume": 431.33688796444477,
"volume_molar": 8.117410794694488,
"formula_full": "Mg8 P4 Cl4 O16",
"formula_reduced": "Mg2PClO4",
"formula_anonymous": "ABC2D4",
"energy": -213.8022618,
"energy_per_atom": -6.68132068125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -200.3542618,
"band_gap": 5.1345,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0006559,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:08.206000Z",
"spacegroup": 33
},
{
"id": "mp-1207409",
"created_at": "2022-09-04T14:40:30.953446Z",
"structure_string": "Zn2 P6 N2 O18\n1.0\n3.328017 -5.764294 0.000000\n3.328017 5.764294 0.000000\n0.000000 0.000000 9.931950\nZn P N O\n2 6 2 18\ndirect\n0.000000 0.000000 0.000000 Zn\n0.000000 0.000000 0.500000 Zn\n0.721883 0.105995 0.250000 P\n0.894005 0.615888 0.250000 P\n0.721883 0.615888 0.750000 P\n0.384112 0.278117 0.250000 P\n0.894005 0.278117 0.750000 P\n0.384112 0.105995 0.750000 P\n0.333333 0.666667 0.000000 N\n0.333333 0.666667 0.500000 N\n0.258799 0.257114 0.120300 O\n0.742886 0.001685 0.120300 O\n0.258799 0.257114 0.379700 O\n0.258799 0.001685 0.620300 O\n0.998315 0.741201 0.120300 O\n0.742886 0.001685 0.379700 O\n0.742886 0.741201 0.620300 O\n0.258799 0.001685 0.879700 O\n0.998315 0.741201 0.379700 O\n0.742886 0.741201 0.879700 O\n0.998315 0.257114 0.620300 O\n0.998315 0.257114 0.879700 O\n0.475463 0.094318 0.250000 O\n0.905682 0.381145 0.250000 O\n0.475463 0.381145 0.750000 O\n0.618855 0.524537 0.250000 O\n0.905682 0.524537 0.750000 O\n0.618855 0.094318 0.750000 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Zn",
"P",
"N",
"O"
],
"chemical_system": "N-O-P-Zn",
"density": 2.7569283055385854,
"density_atomic": 0.07347876559404604,
"volume": 381.0624712273178,
"volume_molar": 8.195756571729849,
"formula_full": "Zn2 P6 N2 O18",
"formula_reduced": "ZnP3NO9",
"formula_anonymous": "ABC3D9",
"energy": -191.01651037,
"energy_per_atom": -6.8220182275,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -178.65051037,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0152569,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:03.855000Z",
"spacegroup": 188
}
]
}