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_stable&page=12139",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=is_stable&page=12137",
"results": [
{
"id": "mp-757736",
"created_at": "2022-09-04T14:45:56.354944Z",
"structure_string": "Li7 Ni9 O18\n1.0\n-5.831926 0.000000 0.000000\n1.566649 6.231231 0.000000\n-0.077943 -1.963401 -8.412749\nLi Ni O\n7 9 18\ndirect\n0.656088 0.659921 0.100142 Li\n0.000000 0.000000 0.000000 Li\n0.343912 0.340079 0.899858 Li\n0.994967 0.995004 0.671364 Li\n0.338457 0.345331 0.554221 Li\n0.661543 0.654669 0.445779 Li\n0.005033 0.004996 0.328636 Li\n0.830369 0.332265 0.222675 Ni\n0.160851 0.666225 0.111750 Ni\n0.500000 0.000000 0.000000 Ni\n0.839149 0.333775 0.888250 Ni\n0.169631 0.667735 0.777325 Ni\n0.835622 0.332916 0.559540 Ni\n0.512083 0.997258 0.667526 Ni\n0.164378 0.667084 0.440460 Ni\n0.487917 0.002742 0.332474 Ni\n0.941291 0.664258 0.279360 O\n0.386148 0.685219 0.277784 O\n0.708168 0.999268 0.169511 O\n0.608579 0.321960 0.037950 O\n0.233693 0.972037 0.157782 O\n0.067240 0.350993 0.044296 O\n0.391421 0.678040 0.962050 O\n0.932760 0.649007 0.955704 O\n0.766307 0.027963 0.842218 O\n0.291832 0.000732 0.830489 O\n0.058709 0.335742 0.720640 O\n0.613852 0.314781 0.722216 O\n0.397654 0.681539 0.592655 O\n0.933674 0.647304 0.593184 O\n0.744045 0.019546 0.510625 O\n0.255955 0.980454 0.489375 O\n0.602346 0.318461 0.407345 O\n0.066326 0.352696 0.406816 O\n",
"nsites": 34,
"nelements": 3,
"elements": [
"Li",
"Ni",
"O"
],
"chemical_system": "Li-Ni-O",
"density": 4.697312216137925,
"density_atomic": 0.11121289070088342,
"volume": 305.7199555350639,
"volume_molar": 5.4149664863914575,
"formula_full": "Li7 Ni9 O18",
"formula_reduced": "Li7(NiO2)9",
"formula_anonymous": "A7B9C18",
"energy": -200.9199814,
"energy_per_atom": -5.909411217647059,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -165.68498140000003,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.9997749,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:10.451000Z",
"spacegroup": 2
},
{
"id": "mp-753249",
"created_at": "2022-09-04T14:45:56.358038Z",
"structure_string": "Li4 V4 P4 O20\n1.0\n-0.001766 5.987640 -0.000022\n-7.378623 -2.991669 0.232435\n-1.787179 0.000464 10.138061\nLi V P O\n4 4 4 20\ndirect\n0.868894 0.737936 0.028725 Li\n0.868924 0.737937 0.528757 Li\n0.131091 0.262093 0.471289 Li\n0.131139 0.262056 0.971273 Li\n0.226785 0.999919 0.749956 V\n0.773100 0.000065 0.750033 V\n0.227032 0.000057 0.249931 V\n0.773106 0.999912 0.249991 V\n0.357556 0.714837 0.358835 P\n0.357490 0.714820 0.858776 P\n0.642507 0.285142 0.141227 P\n0.642409 0.285217 0.641227 P\n0.953324 0.906377 0.159100 O\n0.953167 0.906458 0.659068 O\n0.046809 0.093580 0.340900 O\n0.046704 0.093495 0.840843 O\n0.417665 0.835005 0.209897 O\n0.417633 0.835099 0.709873 O\n0.582435 0.164976 0.290114 O\n0.582232 0.164918 0.790138 O\n0.255681 0.510739 0.380157 O\n0.255676 0.510808 0.880143 O\n0.744393 0.489248 0.119842 O\n0.744239 0.489227 0.619897 O\n0.185284 0.803789 0.408703 O\n0.185184 0.803833 0.908653 O\n0.618596 0.803883 0.408762 O\n0.618495 0.803876 0.908769 O\n0.381526 0.196104 0.091242 O\n0.381407 0.196206 0.591215 O\n0.814831 0.196193 0.091324 O\n0.814682 0.196195 0.591336 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Li",
"V",
"P",
"O"
],
"chemical_system": "Li-O-P-V",
"density": 2.5176695555448854,
"density_atomic": 0.07183401860911645,
"volume": 445.4713883421647,
"volume_molar": 8.383410641091059,
"formula_full": "Li4 V4 P4 O20",
"formula_reduced": "LiVPO5",
"formula_anonymous": "ABCD5",
"energy": -247.23150354,
"energy_per_atom": -7.725984485625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -226.69150354,
"band_gap": 1.668,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 5.5e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:12.653000Z",
"spacegroup": 12
},
{
"id": "mp-1175294",
"created_at": "2022-09-04T14:45:56.279158Z",
"structure_string": "Li7 Mn4 Co1 O12\n1.0\n1.438212 7.845942 0.000000\n-1.438212 7.845942 0.000000\n0.000000 1.405953 9.662102\nLi Mn Co O\n7 4 1 12\ndirect\n0.585235 0.585235 0.755599 Li\n0.748083 0.748083 0.243741 Li\n0.915720 0.915720 0.749758 Li\n0.247159 0.247159 0.753514 Li\n0.416794 0.416794 0.252458 Li\n0.087389 0.087389 0.244081 Li\n0.666749 0.666749 0.999911 Li\n0.004411 0.004411 0.997320 Mn\n0.329086 0.329086 0.002810 Mn\n0.168503 0.168503 0.498880 Mn\n0.497965 0.497965 0.499893 Mn\n0.833448 0.833448 0.501167 Co\n0.454813 0.454813 0.893164 O\n0.633143 0.633143 0.380369 O\n0.797967 0.797968 0.886693 O\n0.108730 0.108730 0.887109 O\n0.300418 0.300418 0.387105 O\n0.963445 0.963445 0.381973 O\n0.702637 0.702637 0.617977 O\n0.878293 0.878293 0.106981 O\n0.033214 0.033214 0.616547 O\n0.366395 0.366395 0.616215 O\n0.535579 0.535579 0.113196 O\n0.224834 0.224834 0.113538 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 3.9542914864268766,
"density_atomic": 0.1100630710876152,
"volume": 218.05679019164302,
"volume_molar": 5.471536184199424,
"formula_full": "Li7 Mn4 Co1 O12",
"formula_reduced": "Li7Mn4CoO12",
"formula_anonymous": "AB4C7D12",
"energy": -165.47024887,
"energy_per_atom": -6.894593702916667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -148.91624887,
"band_gap": 0.7479,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 14.000576,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:11.650000Z",
"spacegroup": 8
},
{
"id": "mp-1203210",
"created_at": "2022-09-04T14:45:56.290300Z",
"structure_string": "Zn4 Te4 H48 Se12 N16\n1.0\n6.798332 0.000000 0.000000\n0.000000 13.381338 0.000000\n0.000000 0.000000 13.618090\nZn Te H Se N\n4 4 48 12 16\ndirect\n0.972742 0.436488 0.774905 Zn\n0.027258 0.936488 0.225095 Zn\n0.972742 0.936488 0.725095 Zn\n0.027258 0.436488 0.274905 Zn\n0.388934 0.235291 0.554242 Te\n0.611066 0.735291 0.445758 Te\n0.388934 0.735291 0.945758 Te\n0.611066 0.235291 0.054242 Te\n0.713833 0.287521 0.749872 H\n0.286167 0.787521 0.250128 H\n0.713833 0.787521 0.750128 H\n0.286167 0.287521 0.249872 H\n0.920781 0.267302 0.690168 H\n0.079219 0.767302 0.309832 H\n0.920781 0.767302 0.809832 H\n0.079219 0.267302 0.190168 H\n0.910017 0.252970 0.812356 H\n0.089983 0.752970 0.187644 H\n0.910017 0.752970 0.687644 H\n0.089983 0.252970 0.312356 H\n0.001733 0.568982 0.627441 H\n0.998267 0.068982 0.372559 H\n0.001733 0.068982 0.872559 H\n0.998267 0.568982 0.127441 H\n0.113621 0.462748 0.602580 H\n0.886379 0.962748 0.397420 H\n0.113621 0.962748 0.897420 H\n0.886379 0.462748 0.102580 H\n0.868351 0.470671 0.597108 H\n0.131649 0.970671 0.402892 H\n0.868351 0.970671 0.902892 H\n0.131649 0.470671 0.097108 H\n0.270397 0.415910 0.901247 H\n0.729603 0.915910 0.098753 H\n0.270397 0.915910 0.598753 H\n0.729603 0.415910 0.401247 H\n0.308849 0.350487 0.800159 H\n0.691151 0.850487 0.199841 H\n0.308849 0.850487 0.699841 H\n0.691151 0.350487 0.300159 H\n0.337356 0.474462 0.799985 H\n0.662644 0.974462 0.200015 H\n0.337356 0.974462 0.700015 H\n0.662644 0.474462 0.299985 H\n0.743623 0.482841 0.920229 H\n0.256377 0.982841 0.079771 H\n0.743623 0.982841 0.579771 H\n0.256377 0.482841 0.420229 H\n0.892467 0.578434 0.897405 H\n0.107533 0.078434 0.102595 H\n0.892467 0.078434 0.602595 H\n0.107533 0.578434 0.397405 H\n0.696690 0.559548 0.827989 H\n0.303310 0.059548 0.172011 H\n0.696690 0.059548 0.672011 H\n0.303310 0.559548 0.327989 H\n0.467061 0.420029 0.564132 Se\n0.532939 0.920029 0.435868 Se\n0.467061 0.920029 0.935868 Se\n0.532939 0.420029 0.064132 Se\n0.400812 0.174228 0.730185 Se\n0.599188 0.674228 0.269815 Se\n0.400812 0.674228 0.769815 Se\n0.599188 0.174228 0.230185 Se\n0.028081 0.229956 0.509392 Se\n0.971919 0.729956 0.490608 Se\n0.028081 0.729956 0.990608 Se\n0.971919 0.229956 0.009392 Se\n0.864108 0.296460 0.754583 N\n0.135892 0.796460 0.245417 N\n0.864108 0.796460 0.745417 N\n0.135892 0.296460 0.254583 N\n0.989909 0.493118 0.635912 N\n0.010091 0.993118 0.364088 N\n0.989909 0.993118 0.864088 N\n0.010091 0.493118 0.135912 N\n0.251896 0.417027 0.826395 N\n0.748104 0.917027 0.173605 N\n0.251896 0.917027 0.673605 N\n0.748104 0.417027 0.326395 N\n0.809278 0.523086 0.864148 N\n0.190722 0.023086 0.135852 N\n0.809278 0.023086 0.635852 N\n0.190722 0.523086 0.364148 N\n",
"nsites": 84,
"nelements": 5,
"elements": [
"Zn",
"Te",
"H",
"Se",
"N"
],
"chemical_system": "H-N-Se-Te-Zn",
"density": 2.670115104671094,
"density_atomic": 0.06780491495029675,
"volume": 1238.8482466436951,
"volume_molar": 8.881569668532775,
"formula_full": "Zn4 Te4 H48 Se12 N16",
"formula_reduced": "ZnTeH12Se3N4",
"formula_anonymous": "ABC3D4E12",
"energy": -396.65434871,
"energy_per_atom": -4.722075579880952,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -385.2143487100001,
"band_gap": 1.6757,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001286,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:11.119000Z",
"spacegroup": 29
},
{
"id": "mp-1228375",
"created_at": "2022-09-04T14:45:56.299538Z",
"structure_string": "Ba3 Sr1 C8 O16\n1.0\n-4.532021 -2.997323 2.741882\n4.534045 -8.996229 -2.743298\n4.964843 2.998186 5.412758\nBa Sr C O\n3 1 8 16\ndirect\n0.082465 0.330265 0.750065 Ba\n0.919493 0.670561 0.250090 Ba\n0.418498 0.167288 0.249948 Ba\n0.557704 0.809756 0.749785 Sr\n0.363543 0.502935 0.469776 C\n0.865692 0.000059 0.468143 C\n0.835603 0.198148 0.031991 C\n0.335311 0.699056 0.030052 C\n0.140331 0.998266 0.535369 C\n0.636619 0.502627 0.534035 C\n0.664415 0.301808 0.968183 C\n0.163630 0.802368 0.962441 C\n0.234866 0.396885 0.371828 O\n0.736536 0.893832 0.368731 O\n0.290430 0.630647 0.128515 O\n0.789711 0.130201 0.130882 O\n0.265464 0.106608 0.628299 O\n0.761481 0.610745 0.632076 O\n0.220796 0.870816 0.868718 O\n0.711132 0.371054 0.870747 O\n0.288382 0.612760 0.522697 O\n0.791046 0.109916 0.518815 O\n0.511540 0.690048 0.977604 O\n0.012223 0.190391 0.980856 O\n0.219202 0.888134 0.490829 O\n0.713715 0.394038 0.482586 O\n0.980899 0.810017 0.005868 O\n0.489276 0.310771 0.021071 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Ba",
"Sr",
"C",
"O"
],
"chemical_system": "Ba-C-O-Sr",
"density": 3.0910365586171005,
"density_atomic": 0.06119813065146387,
"volume": 457.5303150919077,
"volume_molar": 9.840399855180786,
"formula_full": "Ba3 Sr1 C8 O16",
"formula_reduced": "Ba3Sr(CO2)8",
"formula_anonymous": "AB3C8D16",
"energy": -221.67960957,
"energy_per_atom": -7.9171289132142855,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -210.68760957,
"band_gap": 3.3898,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0024254,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:13.205000Z",
"spacegroup": 1
},
{
"id": "mp-1517127",
"created_at": "2022-09-04T14:45:56.317336Z",
"structure_string": "Sr1 Ca1 Tb1 Fe1 O6\n1.0\n0.000000 -4.054677 -4.054677\n4.054677 0.000000 -4.054677\n4.054677 -4.054677 0.000000\nSr Ca Tb Fe O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Sr\n0.250000 0.250000 0.250000 Ca\n0.500000 0.500000 0.500000 Tb\n0.000000 -0.000000 0.000000 Fe\n0.769395 0.230605 0.230605 O\n0.230605 0.769395 0.769395 O\n0.769395 0.230605 0.769395 O\n0.230605 0.769395 0.230605 O\n0.769395 0.769395 0.230605 O\n0.230605 0.230605 0.769395 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Tb",
"Fe",
"O"
],
"chemical_system": "Ca-Fe-O-Sr-Tb",
"density": 5.461161193574263,
"density_atomic": 0.07500689948763081,
"volume": 133.32106870580716,
"volume_molar": 8.028782420200017,
"formula_full": "Sr1 Ca1 Tb1 Fe1 O6",
"formula_reduced": "SrCaTbFeO6",
"formula_anonymous": "ABCDE6",
"energy": -72.76399589,
"energy_per_atom": -7.276399589,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -66.38599589,
"band_gap": 0.2963,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.0000001,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:10.069000Z",
"spacegroup": 216
},
{
"id": "mp-559376",
"created_at": "2022-09-04T14:45:56.318551Z",
"structure_string": "Na16 Ca8 P8 O32 F8\n1.0\n7.169151 0.000000 0.000000\n0.000000 10.779832 0.000000\n0.000000 5.379691 12.329182\nNa Ca P O F\n16 8 8 32 8\ndirect\n0.746112 0.913099 0.910035 Na\n0.727256 0.823528 0.587604 Na\n0.018847 0.432182 0.330548 Na\n0.772744 0.323528 0.587604 Na\n0.518847 0.067818 0.669452 Na\n0.753888 0.413099 0.910035 Na\n0.246112 0.586901 0.089965 Na\n0.476584 0.790274 0.164031 Na\n0.523416 0.209726 0.835969 Na\n0.272744 0.176472 0.412396 Na\n0.481153 0.932182 0.330548 Na\n0.981153 0.567818 0.669452 Na\n0.227256 0.676472 0.412396 Na\n0.023416 0.290274 0.164031 Na\n0.976584 0.709726 0.835969 Na\n0.253888 0.086901 0.089965 Na\n0.987718 0.028890 0.669027 Ca\n0.506044 0.722888 0.827250 Ca\n0.993956 0.222888 0.827250 Ca\n0.512282 0.528890 0.669027 Ca\n0.006044 0.777112 0.172750 Ca\n0.493956 0.277112 0.172750 Ca\n0.012282 0.971110 0.330973 Ca\n0.487718 0.471110 0.330973 Ca\n0.740587 0.645299 0.413311 P\n0.240587 0.854701 0.586689 P\n0.256189 0.439322 0.915794 P\n0.243811 0.939322 0.915794 P\n0.759413 0.145299 0.413311 P\n0.756189 0.060678 0.084206 P\n0.743811 0.560678 0.084206 P\n0.259413 0.354701 0.586689 P\n0.731815 0.636241 0.531422 O\n0.550102 0.694451 0.354590 O\n0.449898 0.305549 0.645410 O\n0.077613 0.416397 0.859581 O\n0.050102 0.805549 0.645410 O\n0.231815 0.863759 0.468578 O\n0.577613 0.083603 0.140419 O\n0.932522 0.072304 0.147894 O\n0.949898 0.194451 0.354590 O\n0.400122 0.755091 0.649600 O\n0.067478 0.927696 0.852106 O\n0.768185 0.136241 0.531422 O\n0.224749 0.498465 0.586173 O\n0.567478 0.572304 0.147894 O\n0.767600 0.166684 0.964878 O\n0.775251 0.501535 0.413827 O\n0.599878 0.244909 0.350400 O\n0.422387 0.916397 0.859581 O\n0.724749 0.001535 0.413827 O\n0.922387 0.583603 0.140419 O\n0.900122 0.744909 0.350400 O\n0.232400 0.833316 0.035122 O\n0.099878 0.255091 0.649600 O\n0.248841 0.085080 0.915237 O\n0.432522 0.427696 0.852106 O\n0.268185 0.363759 0.468578 O\n0.267600 0.333316 0.035122 O\n0.275251 0.998465 0.586173 O\n0.732400 0.666684 0.964878 O\n0.748841 0.414920 0.084763 O\n0.251159 0.585080 0.915237 O\n0.751159 0.914920 0.084763 O\n0.769678 0.384240 0.736448 F\n0.273807 0.378471 0.241382 F\n0.726193 0.621529 0.758618 F\n0.230322 0.615760 0.263552 F\n0.730322 0.884240 0.736448 F\n0.773807 0.121529 0.758618 F\n0.269678 0.115760 0.263552 F\n0.226193 0.878471 0.241382 F\n",
"nsites": 72,
"nelements": 5,
"elements": [
"Na",
"Ca",
"P",
"O",
"F"
],
"chemical_system": "Ca-F-Na-O-P",
"density": 2.7887808110887478,
"density_atomic": 0.07556462170387496,
"volume": 952.8268437861819,
"volume_molar": 7.9695241294262775,
"formula_full": "Na16 Ca8 P8 O32 F8",
"formula_reduced": "Na2CaPO4F",
"formula_anonymous": "ABCD2E4",
"energy": -472.47446696,
"energy_per_atom": -6.5621453744444445,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -446.79446696,
"band_gap": 4.7508,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:09.265000Z",
"spacegroup": 14
},
{
"id": "mp-777047",
"created_at": "2022-09-04T14:45:56.321927Z",
"structure_string": "Li1 Tm1 O2\n1.0\n5.133969 -1.656865 0.000000\n5.133969 1.656865 0.000000\n4.599255 0.000000 2.819518\nLi Tm O\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Li\n0.500000 0.500000 0.500000 Tm\n0.244391 0.244391 0.244391 O\n0.755609 0.755609 0.755609 O\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Li",
"Tm",
"O"
],
"chemical_system": "Li-O-Tm",
"density": 7.196213808929694,
"density_atomic": 0.08339015062326756,
"volume": 47.967295539143905,
"volume_molar": 7.221645140331117,
"formula_full": "Li1 Tm1 O2",
"formula_reduced": "LiTmO2",
"formula_anonymous": "ABC2",
"energy": -29.40244887,
"energy_per_atom": -7.3506122175,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -28.02844887,
"band_gap": 4.6182,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 2.15e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:11.680000Z",
"spacegroup": 166
},
{
"id": "mp-1199147",
"created_at": "2022-09-04T14:45:56.763199Z",
"structure_string": "K36 Fe8 O28\n1.0\n11.138993 0.000000 0.000000\n0.000000 11.138993 0.000000\n0.000000 0.000000 11.138993\nK Fe O\n36 8 28\ndirect\n0.097098 0.597098 0.902902 K\n0.597098 0.902902 0.097098 K\n0.902902 0.097098 0.597098 K\n0.402902 0.402902 0.402902 K\n0.263299 0.763299 0.736701 K\n0.763299 0.736701 0.263299 K\n0.736701 0.263299 0.763299 K\n0.236701 0.236701 0.236701 K\n0.425441 0.925441 0.574559 K\n0.925441 0.574559 0.425441 K\n0.574559 0.425441 0.925441 K\n0.074559 0.074559 0.074559 K\n0.215057 0.162243 0.509074 K\n0.490926 0.715057 0.337757 K\n0.662243 0.990926 0.784943 K\n0.715057 0.337757 0.490926 K\n0.990926 0.784943 0.662243 K\n0.162243 0.509074 0.215057 K\n0.784943 0.662243 0.990926 K\n0.509074 0.215057 0.162243 K\n0.337757 0.490926 0.715057 K\n0.284943 0.837757 0.009074 K\n0.009074 0.284943 0.837757 K\n0.837757 0.009074 0.284943 K\n0.718088 0.835501 0.530984 K\n0.469016 0.218088 0.664499 K\n0.335501 0.969016 0.281912 K\n0.218088 0.664499 0.469016 K\n0.969016 0.281912 0.335501 K\n0.835501 0.530984 0.718088 K\n0.281912 0.335501 0.969016 K\n0.530984 0.718088 0.835501 K\n0.664499 0.469016 0.218088 K\n0.781912 0.164499 0.030984 K\n0.030984 0.781912 0.164499 K\n0.164499 0.030984 0.781912 K\n0.927980 0.427980 0.072020 Fe\n0.427980 0.072020 0.927980 Fe\n0.072020 0.927980 0.427980 Fe\n0.572020 0.572020 0.572020 Fe\n0.595062 0.095062 0.404938 Fe\n0.095062 0.404938 0.595062 Fe\n0.404938 0.595062 0.095062 Fe\n0.904938 0.904938 0.904938 Fe\n0.660470 0.088375 0.566353 O\n0.433647 0.160470 0.411625 O\n0.588375 0.933647 0.339530 O\n0.160470 0.411625 0.433647 O\n0.933647 0.339530 0.588375 O\n0.088375 0.566353 0.660470 O\n0.339530 0.588375 0.933647 O\n0.566353 0.660470 0.088375 O\n0.411625 0.433647 0.160470 O\n0.839530 0.911625 0.066353 O\n0.066353 0.839530 0.911625 O\n0.911625 0.066353 0.839530 O\n0.180407 0.915127 0.560706 O\n0.439294 0.680407 0.584873 O\n0.415127 0.939294 0.819593 O\n0.680407 0.584873 0.439294 O\n0.939294 0.819593 0.415127 O\n0.915127 0.560706 0.180407 O\n0.819593 0.415127 0.939294 O\n0.560706 0.180407 0.915127 O\n0.584873 0.439294 0.680407 O\n0.319593 0.084873 0.060706 O\n0.060706 0.319593 0.084873 O\n0.084873 0.060706 0.319593 O\n0.695980 0.195980 0.304020 O\n0.195980 0.304020 0.695980 O\n0.304020 0.695980 0.195980 O\n0.804020 0.804020 0.804020 O\n",
"nsites": 72,
"nelements": 3,
"elements": [
"K",
"Fe",
"O"
],
"chemical_system": "Fe-K-O",
"density": 2.7661123930390596,
"density_atomic": 0.05209483938164466,
"volume": 1382.0946729968962,
"volume_molar": 11.559956478379833,
"formula_full": "K36 Fe8 O28",
"formula_reduced": "K9Fe2O7",
"formula_anonymous": "A2B7C9",
"energy": -354.83088776,
"energy_per_atom": -4.928206774444444,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -317.54688776,
"band_gap": 2.0603,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 36.0021773,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:14.321000Z",
"spacegroup": 198
},
{
"id": "mp-23602",
"created_at": "2022-09-04T14:45:56.279992Z",
"structure_string": "Ta4 Bi16 Cl4 O32\n1.0\n5.524366 0.000000 0.000000\n0.000000 5.589794 0.000000\n0.000000 0.000000 29.425674\nTa Bi Cl O\n4 16 4 32\ndirect\n0.000000 0.988638 0.750000 Ta\n0.500000 0.488638 0.750000 Ta\n0.000000 0.011362 0.250000 Ta\n0.500000 0.511362 0.250000 Ta\n0.489652 0.477269 0.068733 Bi\n0.476806 0.063424 0.842843 Bi\n0.976806 0.563424 0.657157 Bi\n0.476806 0.936576 0.342843 Bi\n0.976806 0.436576 0.157157 Bi\n0.510348 0.522731 0.931267 Bi\n0.010348 0.022731 0.568733 Bi\n0.510348 0.477269 0.431267 Bi\n0.023194 0.436576 0.342843 Bi\n0.523194 0.063424 0.657157 Bi\n0.023194 0.563424 0.842843 Bi\n0.523194 0.936576 0.157157 Bi\n0.989652 0.022731 0.931267 Bi\n0.489652 0.522731 0.568733 Bi\n0.989652 0.977269 0.431267 Bi\n0.010348 0.977269 0.068733 Bi\n0.500000 0.000000 0.500000 Cl\n0.000000 0.500000 0.500000 Cl\n0.500000 0.000000 0.000000 Cl\n0.000000 0.500000 0.000000 Cl\n0.246460 0.290919 0.234913 O\n0.746460 0.209081 0.765087 O\n0.246460 0.709081 0.734913 O\n0.746460 0.790919 0.265087 O\n0.753540 0.290919 0.265087 O\n0.253540 0.209081 0.734913 O\n0.753540 0.709081 0.765087 O\n0.253540 0.790919 0.234913 O\n0.399814 0.561461 0.314711 O\n0.899814 0.938539 0.685289 O\n0.399814 0.438539 0.814711 O\n0.899814 0.061461 0.185289 O\n0.600186 0.561461 0.185289 O\n0.100186 0.938539 0.814711 O\n0.600186 0.438539 0.685289 O\n0.100186 0.061461 0.314711 O\n0.747192 0.237820 0.105530 O\n0.247192 0.262180 0.894470 O\n0.747192 0.762180 0.605530 O\n0.247192 0.737820 0.394470 O\n0.244180 0.230911 0.106821 O\n0.744180 0.269089 0.893179 O\n0.244180 0.769089 0.606821 O\n0.744180 0.730911 0.393179 O\n0.755820 0.230911 0.393179 O\n0.255820 0.269089 0.606821 O\n0.755820 0.769089 0.893179 O\n0.255820 0.730911 0.106821 O\n0.252808 0.237820 0.394470 O\n0.752808 0.262180 0.605530 O\n0.252808 0.762180 0.894470 O\n0.752808 0.737820 0.105530 O\n",
"nsites": 56,
"nelements": 4,
"elements": [
"Ta",
"Bi",
"Cl",
"O"
],
"chemical_system": "Bi-Cl-O-Ta",
"density": 8.627864882213949,
"density_atomic": 0.06162875024940101,
"volume": 908.6668117295512,
"volume_molar": 9.771641864599601,
"formula_full": "Ta4 Bi16 Cl4 O32",
"formula_reduced": "TaBi4ClO8",
"formula_anonymous": "ABC4D8",
"energy": -394.49521886,
"energy_per_atom": -7.044557479642857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -370.05521886,
"band_gap": 1.3395,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0002051,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:07.780000Z",
"spacegroup": 60
},
{
"id": "mp-1174053",
"created_at": "2022-09-04T14:45:56.395630Z",
"structure_string": "Li6 Mn2 Co2 O10\n1.0\n7.213149 2.551827 0.000000\n-7.213149 2.551827 0.000000\n0.000000 1.736105 4.842583\nLi Mn Co O\n6 2 2 10\ndirect\n0.800715 0.199285 0.500000 Li\n0.199285 0.800715 0.500000 Li\n0.597827 0.402173 0.500000 Li\n0.000000 0.000000 0.500000 Li\n0.402173 0.597827 0.500000 Li\n0.500000 0.500000 0.000000 Li\n0.901272 0.098728 0.000000 Mn\n0.098728 0.901272 0.000000 Mn\n0.306458 0.693542 0.000000 Co\n0.693542 0.306458 0.000000 Co\n0.568648 0.957679 0.227271 O\n0.957679 0.568648 0.227271 O\n0.343908 0.133131 0.225915 O\n0.781555 0.781555 0.226776 O\n0.133131 0.343908 0.225915 O\n0.042321 0.431352 0.772729 O\n0.431352 0.042321 0.772729 O\n0.866869 0.656092 0.774085 O\n0.218445 0.218445 0.773224 O\n0.656092 0.866869 0.774085 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 3.99954158887847,
"density_atomic": 0.1121881006044948,
"volume": 178.2720261082547,
"volume_molar": 5.367896173971524,
"formula_full": "Li6 Mn2 Co2 O10",
"formula_reduced": "Li3MnCoO5",
"formula_anonymous": "ABC3D5",
"energy": -132.62339936,
"energy_per_atom": -6.631169968,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -119.14139936,
"band_gap": 1.6399,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.9999178,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:07.796000Z",
"spacegroup": 12
},
{
"id": "mp-1096852",
"created_at": "2022-09-04T14:45:56.409833Z",
"structure_string": "Ba2 Ni2 Cl6\n1.0\n3.471373 -6.012595 0.000000\n3.471373 6.012595 0.000000\n0.000000 0.000000 5.490497\nBa Ni Cl\n2 2 6\ndirect\n0.666667 0.333333 0.748148 Ba\n0.333333 0.666667 0.248148 Ba\n0.000000 0.000000 0.488618 Ni\n0.000000 0.000000 0.988618 Ni\n0.827878 0.172122 0.238579 Cl\n0.655756 0.827878 0.738579 Cl\n0.172122 0.344244 0.738579 Cl\n0.827878 0.655756 0.238579 Cl\n0.172122 0.827878 0.738579 Cl\n0.344244 0.172122 0.238579 Cl\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Ba",
"Ni",
"Cl"
],
"chemical_system": "Ba-Cl-Ni",
"density": 4.38153623091933,
"density_atomic": 0.04363099459942474,
"volume": 229.1948669016096,
"volume_molar": 13.80243749950958,
"formula_full": "Ba2 Ni2 Cl6",
"formula_reduced": "BaNiCl3",
"formula_anonymous": "ABC3",
"energy": -44.50619523,
"energy_per_atom": -4.450619523,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -40.82219523,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9995761,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:07.833000Z",
"spacegroup": 186
}
]
}