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=id&page=10149",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=id&page=10147",
"results": [
{
"id": "mp-753290",
"created_at": "2022-09-04T14:48:22.572340Z",
"structure_string": "Fe6 O2 F10\n1.0\n4.782624 0.000000 0.000000\n0.000000 5.793600 0.000000\n0.000000 0.306669 8.081094\nFe O F\n6 2 10\ndirect\n0.485842 0.414037 0.333064 Fe\n0.507738 0.746186 0.985946 Fe\n0.521175 0.062403 0.674367 Fe\n0.021175 0.937597 0.325633 Fe\n0.985842 0.585963 0.666936 Fe\n0.007738 0.253814 0.014054 Fe\n0.190462 0.205504 0.246210 O\n0.690462 0.794496 0.753790 O\n0.208898 0.890068 0.550502 F\n0.195197 0.545811 0.899013 F\n0.287532 0.054308 0.884012 F\n0.291430 0.721849 0.228149 F\n0.311728 0.366622 0.583702 F\n0.708898 0.109932 0.449498 F\n0.695197 0.454189 0.100987 F\n0.791430 0.278151 0.771851 F\n0.811728 0.633378 0.416298 F\n0.787532 0.945692 0.115988 F\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Fe",
"O",
"F"
],
"chemical_system": "F-Fe-O",
"density": 4.131051213460833,
"density_atomic": 0.0803873292669822,
"volume": 223.9158853034966,
"volume_molar": 7.491405442764845,
"formula_full": "Fe6 O2 F10",
"formula_reduced": "Fe3OF5",
"formula_anonymous": "AB3C5",
"energy": -122.36425315,
"energy_per_atom": -6.798014063888889,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -102.83425315,
"band_gap": 1.7313,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 26.0006667,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:01.859000Z",
"spacegroup": 4
},
{
"id": "mp-753291",
"created_at": "2022-09-04T14:46:41.891413Z",
"structure_string": "Li4 Mn2 P4 O16\n1.0\n4.651703 4.022141 -0.647919\n-4.651544 4.021942 0.647831\n-3.874600 -0.000173 8.646533\nLi Mn P O\n4 2 4 16\ndirect\n0.324361 0.613464 0.490678 Li\n0.613449 0.324374 0.009303 Li\n0.386619 0.675587 0.990743 Li\n0.675596 0.386607 0.509255 Li\n0.904427 0.904390 0.750001 Mn\n0.095533 0.095534 0.250014 Mn\n0.021964 0.363095 0.857088 P\n0.636871 0.978045 0.357091 P\n0.363116 0.021962 0.642919 P\n0.978033 0.636880 0.142901 P\n0.228583 0.927139 0.764466 O\n0.228673 0.936636 0.493429 O\n0.072992 0.771314 0.264514 O\n0.595806 0.869806 0.753555 O\n0.063411 0.771400 0.993432 O\n0.283868 0.407227 0.909648 O\n0.130160 0.404186 0.253612 O\n0.592711 0.716085 0.409645 O\n0.407278 0.283868 0.590394 O\n0.869793 0.595793 0.746412 O\n0.716074 0.592769 0.090325 O\n0.936640 0.228708 0.006579 O\n0.404186 0.130155 0.246410 O\n0.927162 0.228539 0.735549 O\n0.771402 0.063403 0.506573 O\n0.771290 0.073035 0.235465 O\n",
"nsites": 26,
"nelements": 4,
"elements": [
"Li",
"Mn",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P",
"density": 2.832996052825539,
"density_atomic": 0.08571136951736782,
"volume": 303.34365378132924,
"volume_molar": 7.026069929707196,
"formula_full": "Li4 Mn2 P4 O16",
"formula_reduced": "Li2Mn(PO4)2",
"formula_anonymous": "AB2C2D8",
"energy": -191.68055513,
"energy_per_atom": -7.372329043461538,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -177.35255513,
"band_gap": 0.7397999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.9999951,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:43.384000Z",
"spacegroup": 15
},
{
"id": "mp-753292",
"created_at": "2022-09-04T14:42:22.236600Z",
"structure_string": "Li1 Co2 C4 O12\n1.0\n5.291355 0.000000 0.000000\n-2.586176 6.172890 0.000000\n-0.033524 -0.194000 7.527937\nLi Co C O\n1 2 4 12\ndirect\n0.792712 0.189491 0.436935 Li\n0.996921 0.996597 0.003492 Co\n0.497650 0.520625 0.502162 Co\n0.757767 0.877215 0.737745 C\n0.242958 0.370514 0.757892 C\n0.744997 0.620968 0.237805 C\n0.261256 0.124866 0.265502 C\n0.648218 0.922288 0.877851 O\n0.628083 0.822450 0.585975 O\n0.493291 0.612355 0.263691 O\n0.011042 0.900771 0.758556 O\n0.878895 0.680703 0.099451 O\n0.837463 0.558450 0.380481 O\n0.131187 0.398974 0.606933 O\n0.119284 0.314245 0.899759 O\n0.004011 0.103606 0.254283 O\n0.508065 0.417767 0.736322 O\n0.411319 0.192929 0.405237 O\n0.348594 0.068913 0.119773 O\n",
"nsites": 19,
"nelements": 4,
"elements": [
"Li",
"Co",
"C",
"O"
],
"chemical_system": "C-Co-Li-O",
"density": 2.4639034761745386,
"density_atomic": 0.07727200612964422,
"volume": 245.88464764487253,
"volume_molar": 7.793431362318026,
"formula_full": "Li1 Co2 C4 O12",
"formula_reduced": "LiCo2(CO3)4",
"formula_anonymous": "AB2C4D12",
"energy": -142.49724427,
"energy_per_atom": -7.499854961578948,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -130.97724427,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.9998626,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:46.341000Z",
"spacegroup": 1
},
{
"id": "mp-753293",
"created_at": "2022-09-04T14:40:56.494653Z",
"structure_string": "Li4 Ni2 P4 O14\n1.0\n2.788004 7.232635 0.000000\n-2.788004 7.232635 0.000000\n0.000000 3.669732 6.997399\nLi Ni P O\n4 2 4 14\ndirect\n0.935274 0.627942 0.805746 Li\n0.372058 0.064726 0.694254 Li\n0.627942 0.935274 0.305746 Li\n0.064726 0.372058 0.194254 Li\n0.000000 0.000000 0.500000 Ni\n0.000000 0.000000 0.000000 Ni\n0.531306 0.245365 0.857934 P\n0.245365 0.531306 0.357934 P\n0.754635 0.468694 0.642066 P\n0.468694 0.754635 0.142066 P\n0.706991 0.059652 0.713687 O\n0.258402 0.351964 0.919830 O\n0.116606 0.664971 0.528110 O\n0.059652 0.706991 0.213687 O\n0.351964 0.258402 0.419830 O\n0.664971 0.116606 0.028110 O\n0.335029 0.883394 0.971890 O\n0.648036 0.741598 0.580170 O\n0.940348 0.293009 0.786313 O\n0.883394 0.335029 0.471890 O\n0.741598 0.648036 0.080170 O\n0.293009 0.940348 0.286313 O\n0.503120 0.496880 0.750000 O\n0.496880 0.503120 0.250000 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Li",
"Ni",
"P",
"O"
],
"chemical_system": "Li-Ni-O-P",
"density": 2.9011649956591095,
"density_atomic": 0.0850461515996568,
"volume": 282.1997180187146,
"volume_molar": 7.081026768087531,
"formula_full": "Li4 Ni2 P4 O14",
"formula_reduced": "Li2NiP2O7",
"formula_anonymous": "AB2C2D7",
"energy": -169.09668563,
"energy_per_atom": -7.0456952345833335,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -154.39668563,
"band_gap": 2.3814,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0001114,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:00.057000Z",
"spacegroup": 15
},
{
"id": "mp-753294",
"created_at": "2022-09-04T14:39:49.619721Z",
"structure_string": "Li4 V8 O12 F4\n1.0\n-3.049503 4.272345 6.042155\n3.049503 -4.272345 6.042155\n3.049503 4.272345 -6.042155\nLi V O F\n4 8 12 4\ndirect\n0.270706 0.378668 0.892037 Li\n0.513369 0.621332 0.892037 Li\n0.990857 0.875210 0.115647 Li\n0.240437 0.124790 0.115647 Li\n0.490743 0.000000 0.490743 V\n0.237183 0.749942 0.487241 V\n0.737298 0.250058 0.487241 V\n0.625149 0.619042 0.493048 V\n0.874006 0.867899 0.493048 V\n0.874006 0.380958 0.006106 V\n0.625149 0.132101 0.006106 V\n0.013302 0.500000 0.513302 V\n0.392219 0.652888 0.295204 O\n0.642316 0.902986 0.295204 O\n0.392219 0.097014 0.739331 O\n0.642316 0.347112 0.739331 O\n0.744112 0.000000 0.744112 O\n0.990403 0.735077 0.255326 O\n0.520248 0.264923 0.255326 O\n0.761857 0.500000 0.261857 O\n0.859772 0.152984 0.259786 O\n0.859772 0.599986 0.706788 O\n0.106802 0.400014 0.259786 O\n0.106802 0.847016 0.706788 O\n0.252245 0.500000 0.752245 F\n0.497273 0.755105 0.742168 F\n0.987063 0.244895 0.742168 F\n0.252378 0.000000 0.252378 F\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"V",
"O",
"F"
],
"chemical_system": "F-Li-O-V",
"density": 3.7087846821866512,
"density_atomic": 0.08892232254987976,
"volume": 314.8815640110365,
"volume_molar": 6.772361075726471,
"formula_full": "Li4 V8 O12 F4",
"formula_reduced": "LiV2O3F",
"formula_anonymous": "ABC2D3",
"energy": -220.94863416,
"energy_per_atom": -7.891022648571429,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -197.25663416,
"band_gap": 1.5082,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 15.9994996,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:30.461000Z",
"spacegroup": 44
},
{
"id": "mp-753295",
"created_at": "2022-09-04T14:44:17.832579Z",
"structure_string": "Mn2 F6\n1.0\n5.394668 0.000000 0.000000\n0.000000 5.394668 0.000000\n0.000000 0.000000 3.876366\nMn F\n2 6\ndirect\n0.000000 0.000000 0.000000 Mn\n0.500000 0.500000 0.000000 Mn\n0.000000 0.000000 0.500000 F\n0.702927 0.202927 0.000000 F\n0.202927 0.297073 0.000000 F\n0.500000 0.500000 0.500000 F\n0.797073 0.702927 0.000000 F\n0.297073 0.797073 0.000000 F\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Mn",
"F"
],
"chemical_system": "F-Mn",
"density": 3.2952168847902477,
"density_atomic": 0.0709146177968574,
"volume": 112.8117199040241,
"volume_molar": 8.492100707996586,
"formula_full": "Mn2 F6",
"formula_reduced": "MnF3",
"formula_anonymous": "AB3",
"energy": -51.71133981,
"energy_per_atom": -6.46391747625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -45.60333981,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.9999901,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:25.646000Z",
"spacegroup": 127
},
{
"id": "mp-753296",
"created_at": "2022-09-04T14:48:07.746295Z",
"structure_string": "Li4 Ni6 O12\n1.0\n2.436629 4.299036 0.000000\n-2.436629 4.299036 0.000000\n0.000000 0.076913 9.792126\nLi Ni O\n4 6 12\ndirect\n0.205518 0.653413 0.502648 Li\n0.983334 0.539818 0.003728 Li\n0.653413 0.205518 0.002648 Li\n0.539818 0.983334 0.503728 Li\n0.298673 0.583420 0.244987 Ni\n0.252757 0.965512 0.755195 Ni\n0.965512 0.252757 0.255195 Ni\n0.916596 0.632964 0.746726 Ni\n0.632964 0.916596 0.246726 Ni\n0.583420 0.298673 0.744987 Ni\n0.667042 0.575269 0.145214 O\n0.575269 0.667042 0.645214 O\n0.301063 0.911032 0.348935 O\n0.243609 0.605294 0.853661 O\n0.952323 0.919838 0.146305 O\n0.911032 0.301063 0.848935 O\n0.938451 0.604490 0.356968 O\n0.919838 0.952323 0.646305 O\n0.605294 0.243609 0.353661 O\n0.604490 0.938451 0.856968 O\n0.316785 0.257562 0.141963 O\n0.257562 0.316785 0.641963 O\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Li",
"Ni",
"O"
],
"chemical_system": "Li-Ni-O",
"density": 4.629294136301781,
"density_atomic": 0.10723960394852507,
"volume": 205.14809072364707,
"volume_molar": 5.615593995377513,
"formula_full": "Li4 Ni6 O12",
"formula_reduced": "Li2(NiO2)3",
"formula_anonymous": "A2B3C6",
"energy": -129.67427055,
"energy_per_atom": -5.894285024999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -106.18427055,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9995537,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:30.106000Z",
"spacegroup": 9
},
{
"id": "mp-753297",
"created_at": "2022-09-04T14:42:27.593755Z",
"structure_string": "V3 Cr3 Te2 O16\n1.0\n2.960477 5.111944 0.000000\n-2.960477 5.111944 0.000000\n0.000000 0.172001 9.429457\nV Cr Te O\n3 3 2 16\ndirect\n0.827125 0.827125 0.775882 V\n0.650470 0.179790 0.278945 V\n0.179790 0.650470 0.278945 V\n0.831174 0.342827 0.788808 Cr\n0.342827 0.831174 0.788808 Cr\n0.170312 0.170312 0.292540 Cr\n0.663851 0.663851 0.508528 Te\n0.332254 0.332254 0.004524 Te\n0.827217 0.339184 0.401169 O\n0.521933 0.521933 0.664406 O\n0.675632 0.675632 0.892747 O\n0.997143 0.997143 0.703381 O\n0.999337 0.999337 0.209115 O\n0.339184 0.827217 0.401169 O\n0.960976 0.523960 0.655707 O\n0.523960 0.960976 0.655707 O\n0.166844 0.166844 0.902047 O\n0.827840 0.827840 0.397078 O\n0.480998 0.043478 0.161722 O\n0.043478 0.480998 0.161722 O\n0.337691 0.337691 0.397687 O\n0.660394 0.168860 0.898560 O\n0.481098 0.481098 0.151917 O\n0.168860 0.660394 0.898560 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"V",
"Cr",
"Te",
"O"
],
"chemical_system": "Cr-O-Te-V",
"density": 4.7708985932842305,
"density_atomic": 0.08409047054559529,
"volume": 285.4068938404476,
"volume_molar": 7.161502035756469,
"formula_full": "V3 Cr3 Te2 O16",
"formula_reduced": "V3Cr3(TeO8)2",
"formula_anonymous": "A2B3C3D16",
"energy": -190.63108486,
"energy_per_atom": -7.942961869166666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -168.54208486,
"band_gap": 0.3921999999999999,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 12.9999997,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:50.668000Z",
"spacegroup": 8
},
{
"id": "mp-753298",
"created_at": "2022-09-04T14:42:59.728140Z",
"structure_string": "Pr1 Y1 O2\n1.0\n6.073267 -1.734888 0.000000\n6.073267 1.734888 0.000000\n5.577679 0.000000 2.963766\nPr Y O\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Pr\n0.000000 0.000000 0.000000 Y\n0.266940 0.266940 0.266940 O\n0.733060 0.733060 0.733060 O\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Pr",
"Y",
"O"
],
"chemical_system": "O-Pr-Y",
"density": 6.960996551747802,
"density_atomic": 0.06404603768270106,
"volume": 62.455073642758805,
"volume_molar": 9.402831116321488,
"formula_full": "Pr1 Y1 O2",
"formula_reduced": "PrYO2",
"formula_anonymous": "ABC2",
"energy": -33.766072130000005,
"energy_per_atom": -8.441518032500001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -32.39207213,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001725,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:02.778000Z",
"spacegroup": 166
},
{
"id": "mp-753299",
"created_at": "2022-09-04T14:39:33.462401Z",
"structure_string": "Li4 Ag4 F8\n1.0\n3.187237 0.000000 0.000000\n0.000000 6.140297 0.000000\n0.000000 0.000000 11.487382\nLi Ag F\n4 4 8\ndirect\n0.250000 0.114318 0.571533 Li\n0.250000 0.385682 0.071533 Li\n0.750000 0.614318 0.928467 Li\n0.750000 0.885682 0.428467 Li\n0.250000 0.059705 0.866697 Ag\n0.250000 0.440295 0.366697 Ag\n0.750000 0.559705 0.633303 Ag\n0.750000 0.940295 0.133303 Ag\n0.750000 0.183789 0.481607 F\n0.250000 0.210187 0.200269 F\n0.250000 0.289813 0.700269 F\n0.750000 0.316211 0.981607 F\n0.250000 0.683789 0.018393 F\n0.750000 0.710187 0.299731 F\n0.750000 0.789813 0.799731 F\n0.250000 0.816211 0.518393 F\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Li",
"Ag",
"F"
],
"chemical_system": "Ag-F-Li",
"density": 4.5146565230796245,
"density_atomic": 0.07116970782748824,
"volume": 224.81474897695503,
"volume_molar": 8.461662895395557,
"formula_full": "Li4 Ag4 F8",
"formula_reduced": "LiAgF2",
"formula_anonymous": "ABC2",
"energy": -67.93625786999999,
"energy_per_atom": -4.2460161168749995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -64.24025787,
"band_gap": 1.2702,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001954,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:33.535000Z",
"spacegroup": 62
},
{
"id": "mp-753300",
"created_at": "2022-09-04T14:44:53.038221Z",
"structure_string": "Li4 Si8 Ni4 O24\n1.0\n5.343277 0.000000 0.000000\n2.671638 -4.652805 11.093481\n0.000000 -9.305610 0.000000\nLi Si Ni O\n4 8 4 24\ndirect\n0.125000 0.750000 0.625000 Li\n0.875000 0.250000 0.375000 Li\n0.625000 0.750000 0.125000 Li\n0.375000 0.250000 0.875000 Li\n0.958482 0.583036 0.458482 Si\n0.708482 0.083036 0.208482 Si\n0.458482 0.583036 0.958482 Si\n0.208482 0.083036 0.708482 Si\n0.291518 0.916964 0.291518 Si\n0.041518 0.416964 0.041518 Si\n0.791518 0.916964 0.791518 Si\n0.541518 0.416964 0.541518 Si\n0.375000 0.250000 0.375000 Ni\n0.125000 0.750000 0.125000 Ni\n0.625000 0.750000 0.625000 Ni\n0.875000 0.250000 0.875000 Ni\n0.750000 0.500000 0.487085 O\n0.500000 0.000000 0.237085 O\n0.250000 0.500000 0.987085 O\n0.000000 0.000000 0.737085 O\n0.250000 0.500000 0.512915 O\n0.000000 0.000000 0.262915 O\n0.750000 0.500000 0.012915 O\n0.500000 0.000000 0.762915 O\n0.902718 0.666416 0.561379 O\n0.652718 0.166416 0.311379 O\n0.402718 0.666416 0.061379 O\n0.152718 0.166416 0.811379 O\n0.347282 0.833584 0.477795 O\n0.097282 0.333584 0.227795 O\n0.847282 0.833584 0.977795 O\n0.597282 0.333584 0.727795 O\n0.319134 0.833584 0.188621 O\n0.069134 0.333584 0.938621 O\n0.819134 0.833584 0.688621 O\n0.569134 0.333584 0.438621 O\n0.930866 0.666416 0.272205 O\n0.680866 0.166416 0.022205 O\n0.430866 0.666416 0.772205 O\n0.180866 0.166416 0.522205 O\n",
"nsites": 40,
"nelements": 4,
"elements": [
"Li",
"Si",
"Ni",
"O"
],
"chemical_system": "Li-Ni-O-Si",
"density": 2.6227094033646874,
"density_atomic": 0.07251696361139323,
"volume": 551.5950752482354,
"volume_molar": 8.304457964169163,
"formula_full": "Li4 Si8 Ni4 O24",
"formula_reduced": "LiSi2NiO6",
"formula_anonymous": "ABC2D6",
"energy": -293.14979343,
"energy_per_atom": -7.328744835749999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -266.49779343,
"band_gap": 0.9079,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.3e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:44.780000Z",
"spacegroup": 21
},
{
"id": "mp-753301",
"created_at": "2022-09-04T14:47:30.592905Z",
"structure_string": "Na4 Ni5 O10\n1.0\n-4.488431 -2.562072 -0.026104\n0.060203 3.356666 5.397901\n-1.453686 4.147873 -5.376252\nNa Ni O\n4 5 10\ndirect\n0.813049 0.621388 0.623623 Na\n0.186952 0.378612 0.376377 Na\n0.599715 0.191979 0.189026 Na\n0.400284 0.808021 0.810974 Na\n0.398642 0.301356 0.795937 Ni\n0.601356 0.698644 0.204063 Ni\n0.000000 0.500000 0.000000 Ni\n0.796050 0.097888 0.597691 Ni\n0.203951 0.902113 0.402310 Ni\n0.869989 0.008854 0.324980 O\n0.130007 0.991140 0.675015 O\n0.667567 0.613707 0.926384 O\n0.332437 0.386301 0.073624 O\n0.895223 0.591817 0.287260 O\n0.104772 0.408185 0.712739 O\n0.685117 0.181770 0.859501 O\n0.314888 0.818229 0.140501 O\n0.482287 0.224620 0.524621 O\n0.517713 0.775376 0.475372 O\n",
"nsites": 19,
"nelements": 3,
"elements": [
"Na",
"Ni",
"O"
],
"chemical_system": "Na-Ni-O",
"density": 4.514109711554229,
"density_atomic": 0.09469902182516172,
"volume": 200.63565213037566,
"volume_molar": 6.359242834755348,
"formula_full": "Na4 Ni5 O10",
"formula_reduced": "Na4(NiO2)5",
"formula_anonymous": "A4B5C10",
"energy": -107.63728046,
"energy_per_atom": -5.665120024210526,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -88.06228046,
"band_gap": 0.3153999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9992092,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:14.349000Z",
"spacegroup": 2
}
]
}