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=-decomposes_to&page=96",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-decomposes_to&page=94",
"results": [
{
"id": "mp-1224279",
"created_at": "2022-09-04T14:40:33.386683Z",
"structure_string": "Hf1 Ti1 C1 N1\n1.0\n5.212620 -1.577790 0.000000\n5.212620 1.577790 0.000000\n4.735044 0.000000 2.690759\nHf Ti C N\n1 1 1 1\ndirect\n0.000286 0.000286 0.000286 Hf\n0.498373 0.498373 0.498373 Ti\n0.754035 0.754035 0.754035 C\n0.247305 0.247305 0.247305 N\n",
"nsites": 4,
"nelements": 4,
"elements": [
"Hf",
"Ti",
"C",
"N"
],
"chemical_system": "C-Hf-N-Ti",
"density": 9.46856869792026,
"density_atomic": 0.09037533682387909,
"volume": 44.25986270784348,
"volume_molar": 6.6634780811227055,
"formula_full": "Hf1 Ti1 C1 N1",
"formula_reduced": "HfTiCN",
"formula_anonymous": "ABCD",
"energy": -41.04890381,
"energy_per_atom": -10.2622259525,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -40.68790381,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0028004,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:56.093000Z",
"spacegroup": 160
},
{
"id": "mp-1199126",
"created_at": "2022-09-04T14:40:14.346152Z",
"structure_string": "Ca6 Mn2 S4 O34\n1.0\n-4.304397 -7.455434 0.000000\n-4.321257 7.465168 0.000000\n0.000000 0.000000 -10.648478\nCa Mn S O\n6 2 4 34\ndirect\n0.308386 0.150575 0.250000 Ca\n0.841272 0.691280 0.250000 Ca\n0.850865 0.159378 0.250000 Ca\n0.157810 0.849425 0.750000 Ca\n0.149992 0.308720 0.750000 Ca\n0.691487 0.840622 0.750000 Ca\n0.000318 0.000000 0.000000 Mn\n0.000318 0.000000 0.500000 Mn\n0.666790 0.333391 0.022802 S\n0.666790 0.333391 0.477198 S\n0.333400 0.666609 0.522802 S\n0.333400 0.666609 0.977198 S\n0.666706 0.333404 0.883912 O\n0.666706 0.333404 0.616088 O\n0.333302 0.666596 0.383912 O\n0.333302 0.666596 0.116088 O\n0.500796 0.985011 0.250000 O\n0.484435 0.499355 0.250000 O\n0.014985 0.515856 0.250000 O\n0.515786 0.014989 0.750000 O\n0.985080 0.500645 0.750000 O\n0.499129 0.484144 0.750000 O\n0.092609 0.184220 0.116164 O\n0.090580 0.907465 0.114930 O\n0.816739 0.908602 0.114943 O\n0.092609 0.184220 0.383836 O\n0.090580 0.907465 0.385070 O\n0.816739 0.908602 0.385057 O\n0.908389 0.815780 0.616164 O\n0.183114 0.092535 0.614930 O\n0.908137 0.091398 0.614943 O\n0.908389 0.815780 0.883836 O\n0.183114 0.092535 0.885070 O\n0.908137 0.091398 0.885057 O\n0.479822 0.256284 0.071188 O\n0.776249 0.519932 0.071299 O\n0.743841 0.223683 0.071176 O\n0.479822 0.256284 0.428812 O\n0.776249 0.519932 0.428701 O\n0.743841 0.223683 0.428824 O\n0.223538 0.743716 0.571188 O\n0.256317 0.480068 0.571299 O\n0.520158 0.776317 0.571176 O\n0.223538 0.743716 0.928812 O\n0.256317 0.480068 0.928701 O\n0.520158 0.776317 0.928824 O\n",
"nsites": 46,
"nelements": 4,
"elements": [
"Ca",
"Mn",
"S",
"O"
],
"chemical_system": "Ca-Mn-O-S",
"density": 2.4780644147515805,
"density_atomic": 0.06713089911148075,
"volume": 685.2284210227875,
"volume_molar": 8.970743487286455,
"formula_full": "Ca6 Mn2 S4 O34",
"formula_reduced": "Ca3MnS2O17",
"formula_anonymous": "AB2C3D17",
"energy": -280.31634192,
"energy_per_atom": -6.0938335200000004,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -253.62234192,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 18.0006261,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:54.463000Z",
"spacegroup": 190
},
{
"id": "mp-1173546",
"created_at": "2022-09-04T14:40:14.346664Z",
"structure_string": "Nb8 Pb6 O26\n1.0\n7.574289 0.000000 0.000000\n0.000000 7.594117 0.000000\n0.000000 0.000000 10.733179\nNb Pb O\n8 6 26\ndirect\n0.751498 0.750000 0.253950 Nb\n0.000000 0.000000 0.000000 Nb\n0.248502 0.250000 0.746050 Nb\n0.500000 0.000000 0.500000 Nb\n0.500000 0.500000 0.500000 Nb\n0.751498 0.250000 0.746050 Nb\n0.000000 0.500000 0.000000 Nb\n0.248502 0.750000 0.253950 Nb\n0.751726 0.750000 0.739455 Pb\n0.248274 0.750000 0.739455 Pb\n0.248274 0.250000 0.260545 Pb\n0.500000 0.000000 0.000000 Pb\n0.500000 0.500000 0.000000 Pb\n0.751726 0.250000 0.260545 Pb\n0.316183 0.939742 0.372471 O\n0.500000 0.750000 0.180329 O\n0.500000 0.250000 0.152245 O\n0.500000 0.750000 0.564960 O\n0.683817 0.939742 0.372471 O\n0.809093 0.442654 0.875021 O\n0.809093 0.942654 0.124979 O\n0.809093 0.057346 0.875021 O\n0.000000 0.250000 0.697265 O\n0.000000 0.750000 0.936381 O\n0.000000 0.750000 0.302735 O\n0.000000 0.250000 0.063619 O\n0.190907 0.942654 0.124979 O\n0.190907 0.442654 0.875021 O\n0.190907 0.057346 0.875021 O\n0.316183 0.439742 0.627529 O\n0.316183 0.560258 0.372471 O\n0.316183 0.060258 0.627529 O\n0.500000 0.250000 0.435040 O\n0.500000 0.250000 0.819671 O\n0.500000 0.750000 0.847755 O\n0.683817 0.060258 0.627529 O\n0.683817 0.439742 0.627529 O\n0.683817 0.560258 0.372471 O\n0.809093 0.557346 0.124979 O\n0.190907 0.557346 0.124979 O\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Nb",
"Pb",
"O"
],
"chemical_system": "Nb-O-Pb",
"density": 6.461796776840477,
"density_atomic": 0.06479066886574977,
"volume": 617.3728516815045,
"volume_molar": 9.294765535571557,
"formula_full": "Nb8 Pb6 O26",
"formula_reduced": "Nb4Pb3O13",
"formula_anonymous": "A3B4C13",
"energy": -337.50644276,
"energy_per_atom": -8.437661069,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -319.64444276,
"band_gap": 2.2052000000000005,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0018867,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:48.885000Z",
"spacegroup": 51
},
{
"id": "mp-1112567",
"created_at": "2022-09-04T14:40:14.347379Z",
"structure_string": "Cs2 Na1 Tm1 Cl6\n1.0\n0.000000 5.424802 5.424802\n5.424802 0.000000 5.424802\n5.424802 5.424802 0.000000\nCs Na Tm Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Cs\n0.250000 0.250000 0.250000 Cs\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Tm\n0.759555 0.240445 0.240445 Cl\n0.240445 0.240445 0.759555 Cl\n0.240445 0.759555 0.759555 Cl\n0.240445 0.759555 0.240445 Cl\n0.759555 0.240445 0.759555 Cl\n0.759555 0.759555 0.240445 Cl\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Cs",
"Na",
"Tm",
"Cl"
],
"chemical_system": "Cl-Cs-Na-Tm",
"density": 3.4868694702707246,
"density_atomic": 0.03131975310853867,
"volume": 319.28731894357463,
"volume_molar": 19.227931775612205,
"formula_full": "Cs2 Na1 Tm1 Cl6",
"formula_reduced": "Cs2NaTmCl6",
"formula_anonymous": "ABC2D6",
"energy": -43.73480221,
"energy_per_atom": -4.3734802209999994,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -40.05080221,
"band_gap": 5.4487,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 1.29e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:54.786000Z",
"spacegroup": 225
},
{
"id": "mp-1221484",
"created_at": "2022-09-04T14:40:14.372767Z",
"structure_string": "Mo2 Rh1\n1.0\n0.000000 1.973752 6.208803\n1.875332 0.000000 6.208803\n1.875332 1.973752 0.000000\nMo Rh\n2 1\ndirect\n0.340579 0.340579 0.659421 Mo\n0.659421 0.659421 0.340579 Mo\n0.000000 0.000000 0.000000 Rh\n",
"nsites": 3,
"nelements": 2,
"elements": [
"Mo",
"Rh"
],
"chemical_system": "Mo-Rh",
"density": 10.64992603627378,
"density_atomic": 0.06526985251600914,
"volume": 45.963027099903,
"volume_molar": 9.226527298377016,
"formula_full": "Mo2 Rh1",
"formula_reduced": "Mo2Rh",
"formula_anonymous": "AB2",
"energy": -29.223641710000003,
"energy_per_atom": -9.741213903333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -29.223641710000003,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0017477,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:50.583000Z",
"spacegroup": 69
},
{
"id": "mp-1180336",
"created_at": "2022-09-04T14:40:14.391317Z",
"structure_string": "Na2 Co1 H4 Se2 O10\n1.0\n6.087176 0.000000 0.000000\n-1.964763 6.531956 0.000000\n-0.722331 -1.350983 6.659791\nNa Co H Se O\n2 1 4 2 10\ndirect\n0.602912 0.199652 0.757414 Na\n0.397088 0.800348 0.242586 Na\n0.000000 0.000000 0.000000 Co\n0.902849 0.159203 0.473724 H\n0.097151 0.840797 0.526276 H\n0.917037 0.652164 0.381863 H\n0.082963 0.347836 0.618137 H\n0.529236 0.325680 0.266436 Se\n0.470764 0.674320 0.733564 Se\n0.313414 0.268222 0.067694 O\n0.686586 0.731778 0.932306 O\n0.823095 0.185157 0.051280 O\n0.176905 0.814843 0.948720 O\n0.409817 0.222393 0.451887 O\n0.590183 0.777607 0.548113 O\n0.057443 0.766257 0.385683 O\n0.942557 0.233743 0.614317 O\n0.681204 0.121145 0.206753 O\n0.318796 0.878855 0.793247 O\n",
"nsites": 19,
"nelements": 5,
"elements": [
"Na",
"Co",
"H",
"Se",
"O"
],
"chemical_system": "Co-H-Na-O-Se",
"density": 2.676783923023056,
"density_atomic": 0.07175198022977598,
"volume": 264.80105411941355,
"volume_molar": 8.392995901597295,
"formula_full": "Na2 Co1 H4 Se2 O10",
"formula_reduced": "Na2CoH4(SeO5)2",
"formula_anonymous": "AB2C2D4E10",
"energy": -102.9240695,
"energy_per_atom": -5.417056289473685,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -94.41606950000002,
"band_gap": 2.3479,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.9998924,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:50.800000Z",
"spacegroup": 2
},
{
"id": "mp-760932",
"created_at": "2022-09-04T14:40:14.492064Z",
"structure_string": "Li4 Ti3 Fe3 Cu2 O16\n1.0\n5.937354 0.023466 -0.043623\n-2.947902 5.111472 0.000716\n-0.069941 -0.038349 9.614136\nLi Ti Fe Cu O\n4 3 3 2 16\ndirect\n0.335065 0.665924 0.896016 Li\n0.993478 0.998056 0.994941 Li\n0.997590 0.998224 0.495739 Li\n0.665402 0.332529 0.397031 Li\n0.168414 0.829321 0.211432 Ti\n0.173117 0.338236 0.213137 Ti\n0.342083 0.173519 0.713585 Ti\n0.663004 0.833130 0.212252 Fe\n0.833129 0.662955 0.711462 Fe\n0.830558 0.168455 0.711888 Fe\n0.334321 0.669398 0.486696 Cu\n0.674493 0.335729 0.985472 Cu\n0.171271 0.839663 0.602831 O\n0.037299 0.519938 0.334515 O\n0.321618 0.660109 0.102269 O\n0.005008 0.002777 0.310285 O\n0.005451 0.001099 0.808899 O\n0.169864 0.332184 0.603211 O\n0.472876 0.958358 0.339755 O\n0.473151 0.515742 0.340110 O\n0.326835 0.163009 0.106321 O\n0.671984 0.836437 0.601737 O\n0.516441 0.474049 0.841456 O\n0.518489 0.040771 0.840337 O\n0.657695 0.330383 0.601908 O\n0.840759 0.672312 0.102614 O\n0.960145 0.479238 0.838493 O\n0.840462 0.168757 0.103446 O\n",
"nsites": 28,
"nelements": 5,
"elements": [
"Li",
"Ti",
"Fe",
"Cu",
"O"
],
"chemical_system": "Cu-Fe-Li-O-Ti",
"density": 4.099850062443365,
"density_atomic": 0.09575253870799465,
"volume": 292.42044522065714,
"volume_molar": 6.289275293645238,
"formula_full": "Li4 Ti3 Fe3 Cu2 O16",
"formula_reduced": "Li4Ti3Fe3(CuO8)2",
"formula_anonymous": "A2B3C3D4E16",
"energy": -205.11763978,
"energy_per_atom": -7.325629992142857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -187.35763978,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.8395679,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:48.385000Z",
"spacegroup": 8
},
{
"id": "mp-1246805",
"created_at": "2022-09-04T14:40:14.524785Z",
"structure_string": "Sn2 Se1 N2\n1.0\n3.649542 -0.000072 0.000221\n-1.824834 3.160569 -0.000177\n0.000417 -0.000160 7.116577\nSn Se N\n2 1 2\ndirect\n0.666653 0.333335 0.701318 Sn\n0.333348 0.666665 0.298682 Sn\n0.000000 0.000000 0.000000 Se\n0.666675 0.333332 0.373237 N\n0.333325 0.666668 0.626763 N\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Sn",
"Se",
"N"
],
"chemical_system": "N-Se-Sn",
"density": 6.966811681853253,
"density_atomic": 0.06091162114464363,
"volume": 82.08614228353507,
"volume_molar": 9.88668606553672,
"formula_full": "Sn2 Se1 N2",
"formula_reduced": "Sn2SeN2",
"formula_anonymous": "AB2C2",
"energy": -27.93629862,
"energy_per_atom": -5.587259724,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -26.74229862,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0020667,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:55.178000Z",
"spacegroup": 164
},
{
"id": "mp-1516648",
"created_at": "2022-09-04T14:40:14.643145Z",
"structure_string": "K1 Eu1 Dy1 Se1 O6\n1.0\n0.000000 -4.064300 -4.064300\n4.064300 0.000000 -4.064300\n4.064300 -4.064300 -0.000000\nK Eu Dy Se O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 K\n0.750000 0.750000 0.750000 Eu\n0.000000 0.000000 0.000000 Dy\n0.500000 0.500000 0.500000 Se\n0.726905 0.273095 0.273095 O\n0.273095 0.726905 0.726905 O\n0.726905 0.273095 0.726905 O\n0.273095 0.726905 0.273095 O\n0.726905 0.726905 0.273095 O\n0.273095 0.273095 0.726905 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"K",
"Eu",
"Dy",
"Se",
"O"
],
"chemical_system": "Dy-Eu-K-O-Se",
"density": 6.536152675856798,
"density_atomic": 0.07447538082656835,
"volume": 134.272559455414,
"volume_molar": 8.086082532459722,
"formula_full": "K1 Eu1 Dy1 Se1 O6",
"formula_reduced": "KEuDySeO6",
"formula_anonymous": "ABCDE6",
"energy": -73.54520288,
"energy_per_atom": -7.354520288000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -69.42320288,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.9351068,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:54.740000Z",
"spacegroup": 216
},
{
"id": "mp-23877",
"created_at": "2022-09-04T14:41:14.508820Z",
"structure_string": "Ni4 H56 S4 O44\n1.0\n6.653669 0.000000 0.000000\n0.000000 11.869975 0.000000\n0.000000 0.000000 12.113520\nNi H S O\n4 56 4 44\ndirect\n0.458867 0.582236 0.603620 Ni\n0.958867 0.917764 0.396380 Ni\n0.541133 0.082236 0.896380 Ni\n0.041133 0.417764 0.103620 Ni\n0.487137 0.517351 0.864814 H\n0.987137 0.982649 0.135186 H\n0.512863 0.017351 0.635186 H\n0.012863 0.482649 0.364814 H\n0.550915 0.567648 0.980916 H\n0.050915 0.932352 0.019084 H\n0.449085 0.067648 0.519084 H\n0.949085 0.432352 0.480916 H\n0.092529 0.590231 0.503416 H\n0.592529 0.909769 0.496584 H\n0.907471 0.090231 0.996584 H\n0.407471 0.409769 0.003416 H\n0.164602 0.716996 0.534150 H\n0.664602 0.783004 0.465850 H\n0.835398 0.216996 0.965850 H\n0.335398 0.283004 0.034150 H\n0.723845 0.584333 0.441813 H\n0.223845 0.915667 0.558187 H\n0.276155 0.084333 0.058187 H\n0.776155 0.415667 0.941813 H\n0.520196 0.639201 0.391482 H\n0.020196 0.860799 0.608518 H\n0.479804 0.139201 0.108518 H\n0.979804 0.360799 0.891482 H\n0.478976 0.400776 0.469208 H\n0.978976 0.099224 0.530792 H\n0.391956 0.765533 0.719191 H\n0.521024 0.900776 0.030792 H\n0.299777 0.381631 0.553534 H\n0.799777 0.118369 0.446466 H\n0.700223 0.881631 0.946466 H\n0.200223 0.618369 0.053534 H\n0.751986 0.454048 0.678052 H\n0.251986 0.045952 0.321948 H\n0.248014 0.954048 0.821948 H\n0.748014 0.545952 0.178052 H\n0.808100 0.578310 0.720492 H\n0.308100 0.921690 0.279508 H\n0.191900 0.078310 0.779508 H\n0.691900 0.421690 0.220492 H\n0.251968 0.453023 0.750155 H\n0.751968 0.046977 0.249845 H\n0.748032 0.953023 0.749845 H\n0.248032 0.546977 0.250155 H\n0.201202 0.580775 0.772301 H\n0.701202 0.919225 0.227699 H\n0.798798 0.080775 0.727699 H\n0.298798 0.419225 0.272301 H\n0.629996 0.763118 0.695720 H\n0.129996 0.736882 0.304280 H\n0.370004 0.263118 0.804280 H\n0.870004 0.236882 0.195720 H\n0.108044 0.234467 0.219191 H\n0.608043 0.265533 0.780809 H\n0.891957 0.734467 0.280809 H\n0.021024 0.599224 0.969208 H\n0.003298 0.278503 0.678053 S\n0.503298 0.221497 0.321947 S\n0.996702 0.778503 0.821947 S\n0.496702 0.721497 0.178053 S\n0.563353 0.500264 0.933427 O\n0.063353 0.999736 0.066573 O\n0.436647 0.000264 0.566573 O\n0.936647 0.499736 0.433427 O\n0.185257 0.636117 0.550068 O\n0.685257 0.863883 0.449932 O\n0.814743 0.136117 0.949932 O\n0.314743 0.363883 0.050068 O\n0.605915 0.634057 0.458243 O\n0.105915 0.865943 0.541757 O\n0.394085 0.134057 0.041757 O\n0.894085 0.365943 0.958243 O\n0.430866 0.421097 0.543613 O\n0.930866 0.078903 0.456387 O\n0.569134 0.921097 0.956387 O\n0.069134 0.578903 0.043613 O\n0.737223 0.536069 0.662252 O\n0.237223 0.963931 0.337748 O\n0.262777 0.036069 0.837748 O\n0.762777 0.463931 0.162252 O\n0.314960 0.529446 0.753412 O\n0.814960 0.970554 0.246588 O\n0.685040 0.029446 0.746588 O\n0.185040 0.470554 0.253412 O\n0.496932 0.741711 0.665447 O\n0.996932 0.758289 0.334553 O\n0.503068 0.241711 0.834553 O\n0.003068 0.258289 0.165447 O\n0.137323 0.323146 0.769243 O\n0.637323 0.176854 0.230757 O\n0.862677 0.823146 0.730757 O\n0.362677 0.676854 0.269243 O\n0.793356 0.314833 0.700606 O\n0.293356 0.185167 0.299394 O\n0.206644 0.814833 0.799394 O\n0.706644 0.685167 0.200606 O\n0.015010 0.152310 0.677720 O\n0.515010 0.347690 0.322280 O\n0.984990 0.652310 0.822280 O\n0.484990 0.847690 0.177720 O\n0.070727 0.324332 0.570546 O\n0.570727 0.175668 0.429454 O\n0.929273 0.824332 0.929454 O\n0.429273 0.675668 0.070546 O\n",
"nsites": 108,
"nelements": 4,
"elements": [
"Ni",
"H",
"S",
"O"
],
"chemical_system": "H-Ni-O-S",
"density": 1.9499442739764505,
"density_atomic": 0.1128866014211013,
"volume": 956.7122992491129,
"volume_molar": 5.334681604538335,
"formula_full": "Ni4 H56 S4 O44",
"formula_reduced": "NiH14SO11",
"formula_anonymous": "ABC11D14",
"energy": -596.62451221,
"energy_per_atom": -5.5243010389814815,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -556.23251221,
"band_gap": 4.713,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 7.9974764,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:14.032000Z",
"spacegroup": 19
},
{
"id": "mp-1226354",
"created_at": "2022-09-04T14:40:14.391900Z",
"structure_string": "Co2 H8 C8 N4 O12\n1.0\n3.846538 6.302023 0.000000\n-3.846538 6.302023 0.000000\n0.000000 0.265054 8.185894\nCo H C N O\n2 8 8 4 12\ndirect\n0.000000 0.500000 0.500000 Co\n0.500000 0.000000 0.000000 Co\n0.888493 0.175362 0.468953 H\n0.824638 0.111507 0.031047 H\n0.111507 0.824638 0.531047 H\n0.175362 0.888493 0.968953 H\n0.251759 0.359433 0.788244 H\n0.640567 0.748241 0.711756 H\n0.748241 0.640567 0.211756 H\n0.359433 0.251759 0.288244 H\n0.738228 0.312931 0.489764 C\n0.687069 0.261772 0.010236 C\n0.261772 0.687069 0.510236 C\n0.312931 0.738228 0.989764 C\n0.252112 0.224547 0.734927 C\n0.775453 0.747888 0.765073 C\n0.747888 0.775453 0.265073 C\n0.224547 0.252112 0.234927 C\n0.600346 0.257727 0.474832 N\n0.742273 0.399654 0.025168 N\n0.399654 0.742273 0.525168 N\n0.257727 0.600346 0.974832 N\n0.145189 0.242627 0.609779 O\n0.757373 0.854811 0.890221 O\n0.854811 0.757373 0.390221 O\n0.242627 0.145189 0.109779 O\n0.746108 0.480698 0.521067 O\n0.519302 0.253892 0.978933 O\n0.253892 0.519302 0.478933 O\n0.480698 0.746108 0.021067 O\n0.356539 0.048889 0.799377 O\n0.951111 0.643461 0.700623 O\n0.643461 0.951111 0.200623 O\n0.048889 0.356539 0.299377 O\n",
"nsites": 34,
"nelements": 5,
"elements": [
"Co",
"H",
"C",
"N",
"O"
],
"chemical_system": "C-Co-H-N-O",
"density": 1.9666780631681597,
"density_atomic": 0.08567079434199178,
"volume": 396.86803724819447,
"volume_molar": 7.029397598392795,
"formula_full": "Co2 H8 C8 N4 O12",
"formula_reduced": "CoH4C4(NO3)2",
"formula_anonymous": "AB2C4D4E6",
"energy": -228.23608523,
"energy_per_atom": -6.7128260361764704,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -215.27208523,
"band_gap": 0.8386,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 2.0001209,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:50.357000Z",
"spacegroup": 15
},
{
"id": "mp-1101300",
"created_at": "2022-09-04T14:40:14.444101Z",
"structure_string": "Ti1 Mn3 Fe2 P6 O24\n1.0\n7.317189 -4.342579 0.000000\n7.317189 4.342579 0.000000\n4.739970 0.000000 7.066253\nTi Mn Fe P O\n1 3 2 6 24\ndirect\n0.146869 0.146869 0.146869 Ti\n0.852343 0.852343 0.852343 Mn\n0.642699 0.642699 0.642699 Mn\n0.358091 0.358091 0.358091 Mn\n0.998585 0.998585 0.998585 Fe\n0.499780 0.499780 0.499780 Fe\n0.749474 0.448728 0.044864 P\n0.448728 0.044864 0.749474 P\n0.044864 0.749474 0.448728 P\n0.959431 0.250495 0.548224 P\n0.548224 0.959431 0.250495 P\n0.250495 0.548224 0.959431 P\n0.889554 0.686263 0.482291 O\n0.686263 0.482291 0.889554 O\n0.946141 0.093174 0.746916 O\n0.482291 0.889554 0.686263 O\n0.013098 0.175007 0.387167 O\n0.762721 0.402493 0.553299 O\n0.746916 0.946141 0.093174 O\n0.553299 0.762721 0.402493 O\n0.816067 0.600731 0.014197 O\n0.402493 0.553299 0.762721 O\n0.912003 0.246903 0.062678 O\n0.600731 0.014197 0.816067 O\n0.387167 0.013098 0.175007 O\n0.093174 0.746916 0.946141 O\n0.592487 0.431019 0.245182 O\n0.175007 0.387167 0.013098 O\n0.431019 0.245182 0.592487 O\n0.246903 0.062678 0.912003 O\n0.245182 0.592487 0.431019 O\n0.014197 0.816067 0.600731 O\n0.507469 0.115431 0.318130 O\n0.062678 0.912003 0.246903 O\n0.318130 0.507469 0.115431 O\n0.115431 0.318130 0.507469 O\n",
"nsites": 36,
"nelements": 5,
"elements": [
"Ti",
"Mn",
"Fe",
"P",
"O"
],
"chemical_system": "Fe-Mn-O-P-Ti",
"density": 3.3065283237328633,
"density_atomic": 0.08016620437570837,
"volume": 449.0670386648438,
"volume_molar": 7.512069215322366,
"formula_full": "Ti1 Mn3 Fe2 P6 O24",
"formula_reduced": "TiMn3Fe2(PO4)6",
"formula_anonymous": "AB2C3D6E24",
"energy": -291.84352262000004,
"energy_per_atom": -8.106764517222224,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -265.83952262,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 22.674898,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:51.918000Z",
"spacegroup": 146
}
]
}