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=11517",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=is_stable&page=11515",
"results": [
{
"id": "mp-625272",
"created_at": "2022-09-04T14:44:57.248540Z",
"structure_string": "Zn6 H12 O12\n1.0\n3.322148 0.000000 0.000000\n0.000829 8.150729 0.000000\n-1.594343 -3.741917 11.741034\nZn H O\n6 12 12\ndirect\n0.932685 0.695041 0.828941 Zn\n0.097969 0.321309 0.182626 Zn\n0.110063 0.860182 0.182449 Zn\n0.925444 0.131637 0.819224 Zn\n0.811520 0.795622 0.562975 Zn\n0.249384 0.205790 0.440823 Zn\n0.495718 0.603237 0.647071 H\n0.879608 0.411611 0.369242 H\n0.196702 0.886990 0.389035 H\n0.809809 0.116020 0.614089 H\n0.443719 0.480340 0.871365 H\n0.564953 0.520451 0.130560 H\n0.528818 0.688814 0.033914 H\n0.486497 0.307548 0.959685 H\n0.245444 0.622427 0.419894 H\n0.810505 0.386549 0.582312 H\n0.974201 0.986702 0.968744 H\n0.699366 0.051366 0.104706 H\n0.790556 0.624363 0.654572 O\n0.160546 0.387852 0.354611 O\n0.146313 0.969939 0.344999 O\n0.798420 0.030975 0.655793 O\n0.452196 0.607664 0.881666 O\n0.566011 0.396630 0.127438 O\n0.571911 0.728956 0.119340 O\n0.447567 0.275090 0.875932 O\n0.259466 0.744291 0.468763 O\n0.787274 0.265161 0.533294 O\n0.914876 0.943033 0.885373 O\n0.995992 0.065368 0.122878 O\n",
"nsites": 30,
"nelements": 3,
"elements": [
"Zn",
"H",
"O"
],
"chemical_system": "H-O-Zn",
"density": 3.1157916281942475,
"density_atomic": 0.09436250886257525,
"volume": 317.92287383637154,
"volume_molar": 6.381920990221169,
"formula_full": "Zn6 H12 O12",
"formula_reduced": "Zn(HO)2",
"formula_anonymous": "AB2C2",
"energy": -151.18745702,
"energy_per_atom": -5.039581900666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -142.94345702,
"band_gap": 2.0603,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0024888,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:46.199000Z",
"spacegroup": 1
},
{
"id": "mp-1182135",
"created_at": "2022-09-04T14:44:57.261024Z",
"structure_string": "Cu2 H16 C4 N4 Cl8\n1.0\n5.303345 0.000000 -2.603180\n0.000000 6.154857 0.000000\n1.908395 0.000000 16.014713\nCu H C N Cl\n2 16 4 4 8\ndirect\n0.500000 0.500000 0.000000 Cu\n0.000000 0.000000 0.000000 Cu\n0.297077 0.907181 0.178749 H\n0.202923 0.407182 0.821251 H\n0.702923 0.092819 0.821251 H\n0.797077 0.592819 0.178749 H\n0.202522 0.439290 0.370662 H\n0.297478 0.939290 0.629338 H\n0.797478 0.560710 0.629338 H\n0.702522 0.060710 0.370662 H\n0.167735 0.754376 0.368728 H\n0.332265 0.254376 0.631272 H\n0.832265 0.245624 0.631272 H\n0.667735 0.745624 0.368728 H\n0.058972 0.495820 0.518389 H\n0.441028 0.995820 0.481611 H\n0.941028 0.504180 0.481611 H\n0.558972 0.004180 0.518389 H\n0.309609 0.586251 0.369910 C\n0.190391 0.086251 0.630090 C\n0.690391 0.413749 0.630090 C\n0.809609 0.913749 0.369910 C\n0.017186 0.923022 0.370442 N\n0.482814 0.423022 0.629558 N\n0.982814 0.076978 0.629558 N\n0.517186 0.576978 0.370442 N\n0.754320 0.415657 0.214611 Cl\n0.745680 0.915657 0.785389 Cl\n0.245680 0.584343 0.785389 Cl\n0.254320 0.084343 0.214611 Cl\n0.763663 0.302258 0.955706 Cl\n0.736337 0.802258 0.044294 Cl\n0.236337 0.697742 0.044294 Cl\n0.263663 0.197742 0.955706 Cl\n",
"nsites": 34,
"nelements": 5,
"elements": [
"Cu",
"H",
"C",
"N",
"Cl"
],
"chemical_system": "C-Cl-Cu-H-N",
"density": 1.5932986591691636,
"density_atomic": 0.061447461347456676,
"volume": 553.3182210367632,
"volume_molar": 9.800471212224062,
"formula_full": "Cu2 H16 C4 N4 Cl8",
"formula_reduced": "CuH8C2(NCl2)2",
"formula_anonymous": "AB2C2D4E8",
"energy": -152.84672865,
"energy_per_atom": -4.495492019117647,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -146.49072865,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0535487,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:46.196000Z",
"spacegroup": 14
},
{
"id": "mp-1223337",
"created_at": "2022-09-04T14:44:57.278494Z",
"structure_string": "La6 Mn1 Sb15\n1.0\n10.003580 8.052540 0.000000\n-10.003580 8.052540 0.000000\n0.000000 1.157040 4.169167\nLa Mn Sb\n6 1 15\ndirect\n0.003746 0.270170 0.948887 La\n0.995669 0.725547 0.220207 La\n0.725547 0.995669 0.220207 La\n0.270170 0.003746 0.948887 La\n0.679590 0.323428 0.085296 La\n0.323428 0.679590 0.085296 La\n0.283542 0.283542 0.803765 Mn\n0.396873 0.396873 0.193118 Sb\n0.590024 0.590024 0.996840 Sb\n0.911555 0.512853 0.873734 Sb\n0.075777 0.485963 0.307414 Sb\n0.485963 0.075777 0.307414 Sb\n0.512853 0.911555 0.873734 Sb\n0.238240 0.475778 0.729178 Sb\n0.749581 0.542689 0.444683 Sb\n0.542689 0.749581 0.444683 Sb\n0.475778 0.238240 0.729178 Sb\n0.170420 0.170420 0.415232 Sb\n0.855958 0.855958 0.718867 Sb\n0.800884 0.198320 0.584575 Sb\n0.198320 0.800884 0.584575 Sb\n0.990592 0.990592 0.084430 Sb\n",
"nsites": 22,
"nelements": 3,
"elements": [
"La",
"Mn",
"Sb"
],
"chemical_system": "La-Mn-Sb",
"density": 6.711423581394203,
"density_atomic": 0.03275329925364965,
"volume": 671.6880589532847,
"volume_molar": 18.38636380830845,
"formula_full": "La6 Mn1 Sb15",
"formula_reduced": "La6MnSb15",
"formula_anonymous": "AB6C15",
"energy": -119.30047556,
"energy_per_atom": -5.422748889090909,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -116.42047556,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.2762183,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:49.100000Z",
"spacegroup": 8
},
{
"id": "mp-1204853",
"created_at": "2022-09-04T14:44:57.403510Z",
"structure_string": "Mg10 Si16 O60\n1.0\n5.281475 0.000000 0.000000\n0.000000 13.423375 0.000000\n0.000000 0.000000 18.470890\nMg Si O\n10 16 60\ndirect\n0.000000 0.500000 0.500000 Mg\n0.000000 0.000000 0.000000 Mg\n0.500000 0.500000 0.601602 Mg\n0.500000 0.000000 0.898398 Mg\n0.500000 0.500000 0.398398 Mg\n0.500000 0.000000 0.101602 Mg\n0.000000 0.500000 0.666601 Mg\n0.000000 0.000000 0.833399 Mg\n0.000000 0.500000 0.333399 Mg\n0.000000 0.000000 0.166601 Mg\n0.825411 0.290663 0.584416 Si\n0.174589 0.709337 0.584416 Si\n0.825411 0.209337 0.915584 Si\n0.174589 0.790663 0.915584 Si\n0.174589 0.709337 0.415584 Si\n0.825411 0.290663 0.415584 Si\n0.174589 0.790663 0.084416 Si\n0.825411 0.209337 0.084416 Si\n0.316623 0.289269 0.667106 Si\n0.683377 0.710731 0.667106 Si\n0.316623 0.210731 0.832894 Si\n0.683377 0.789269 0.832894 Si\n0.683377 0.710731 0.332894 Si\n0.316623 0.289269 0.332894 Si\n0.683377 0.789269 0.167106 Si\n0.316623 0.210731 0.167106 Si\n0.409284 0.454667 0.500000 O\n0.590716 0.545333 0.500000 O\n0.409284 0.045333 0.000000 O\n0.590716 0.954667 0.000000 O\n0.840154 0.413285 0.588799 O\n0.159846 0.586715 0.588799 O\n0.840154 0.086715 0.911201 O\n0.159846 0.913285 0.911201 O\n0.159846 0.586715 0.411201 O\n0.840154 0.413285 0.411201 O\n0.159846 0.913285 0.088799 O\n0.840154 0.086715 0.088799 O\n0.298637 0.410339 0.665904 O\n0.701363 0.589661 0.665904 O\n0.298637 0.089661 0.834096 O\n0.701363 0.910339 0.834096 O\n0.701363 0.589661 0.334096 O\n0.298637 0.410339 0.334096 O\n0.701363 0.910339 0.165904 O\n0.298637 0.089661 0.165904 O\n0.685632 0.460597 0.778487 O\n0.314368 0.539403 0.778487 O\n0.685632 0.039403 0.721513 O\n0.314368 0.960597 0.721513 O\n0.314368 0.539403 0.221513 O\n0.685632 0.460597 0.221513 O\n0.314368 0.960597 0.278487 O\n0.685632 0.039403 0.278487 O\n0.830922 0.254702 0.500000 O\n0.169078 0.745298 0.500000 O\n0.830922 0.245298 0.000000 O\n0.169078 0.754702 0.000000 O\n0.326580 0.250000 0.750000 O\n0.673420 0.750000 0.750000 O\n0.673420 0.750000 0.250000 O\n0.326580 0.250000 0.250000 O\n0.569039 0.250878 0.624176 O\n0.430961 0.749122 0.624176 O\n0.569039 0.249122 0.875824 O\n0.430961 0.750878 0.875824 O\n0.430961 0.749122 0.375824 O\n0.569039 0.250878 0.375824 O\n0.430961 0.750878 0.124176 O\n0.569039 0.249122 0.124176 O\n0.067576 0.241708 0.626787 O\n0.932424 0.758292 0.626787 O\n0.067576 0.258292 0.873213 O\n0.932424 0.741708 0.873213 O\n0.932424 0.758292 0.373213 O\n0.067576 0.241708 0.373213 O\n0.932424 0.741708 0.126787 O\n0.067576 0.258292 0.126787 O\n0.500000 0.500000 0.814431 O\n0.500000 0.000000 0.685569 O\n0.500000 0.500000 0.185569 O\n0.500000 0.000000 0.314431 O\n0.000000 0.500000 0.902021 O\n0.000000 0.000000 0.597979 O\n0.000000 0.500000 0.097979 O\n0.000000 0.000000 0.402021 O\n",
"nsites": 86,
"nelements": 3,
"elements": [
"Mg",
"Si",
"O"
],
"chemical_system": "Mg-O-Si",
"density": 2.0953413307649393,
"density_atomic": 0.06567403165301151,
"volume": 1309.4978005063044,
"volume_molar": 9.1697442785574,
"formula_full": "Mg10 Si16 O60",
"formula_reduced": "Mg5(Si4O15)2",
"formula_anonymous": "A5B8C30",
"energy": -566.9453574,
"energy_per_atom": -6.592387876744186,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -566.9453574,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.6132802,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:48.554000Z",
"spacegroup": 53
},
{
"id": "mp-977299",
"created_at": "2022-09-04T14:44:57.442121Z",
"structure_string": "Li3 Pu1\n1.0\n0.000000 3.589134 3.589134\n3.589134 0.000000 3.589134\n3.589134 3.589134 0.000000\nLi Pu\n3 1\ndirect\n0.250000 0.250000 0.250000 Li\n0.750000 0.750000 0.750000 Li\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Pu\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Li",
"Pu"
],
"chemical_system": "Li-Pu",
"density": 4.755605097915618,
"density_atomic": 0.04325745620058444,
"volume": 92.46960758515331,
"volume_molar": 13.921624822493923,
"formula_full": "Li3 Pu1",
"formula_reduced": "Li3Pu",
"formula_anonymous": "AB3",
"energy": -18.38163481,
"energy_per_atom": -4.5954087025,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -18.38163481,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.1549682,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:43.970000Z",
"spacegroup": 225
},
{
"id": "mp-752431",
"created_at": "2022-09-04T14:44:57.477657Z",
"structure_string": "Li4 V4 P4 O16\n1.0\n0.000079 -0.000148 4.984585\n9.418629 -0.000011 0.000149\n-0.000007 6.320293 -0.000187\nLi V P O\n4 4 4 16\ndirect\n0.484114 0.170534 0.750010 Li\n0.984073 0.329437 0.249999 Li\n0.015774 0.670393 0.749995 Li\n0.515816 0.829583 0.250013 Li\n0.000378 0.999926 0.499973 V\n0.500195 0.499870 0.499796 V\n0.000254 0.000127 0.999873 V\n0.500249 0.500105 0.000079 V\n0.485460 0.178108 0.250011 P\n0.985480 0.321887 0.750042 P\n0.014518 0.678108 0.250039 P\n0.514481 0.821888 0.749985 P\n0.792457 0.137477 0.250016 O\n0.292490 0.362495 0.750207 O\n0.707417 0.637558 0.250230 O\n0.207363 0.862455 0.749767 O\n0.935489 0.155885 0.749982 O\n0.435500 0.344068 0.249999 O\n0.564394 0.655847 0.750016 O\n0.064430 0.844137 0.249973 O\n0.354550 0.120782 0.047099 O\n0.354578 0.120772 0.452918 O\n0.854513 0.379231 0.952919 O\n0.854883 0.379306 0.547072 O\n0.145236 0.620702 0.047097 O\n0.145413 0.620700 0.452898 O\n0.645241 0.879308 0.547077 O\n0.645257 0.879316 0.952913 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"V",
"P",
"O"
],
"chemical_system": "Li-O-P-V",
"density": 3.421618589155129,
"density_atomic": 0.09436351791119237,
"volume": 296.7248426065615,
"volume_molar": 6.3818527470198525,
"formula_full": "Li4 V4 P4 O16",
"formula_reduced": "LiVPO4",
"formula_anonymous": "ABCD4",
"energy": -218.20937669,
"energy_per_atom": -7.793192024642857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -200.41737669,
"band_gap": 2.5718,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 1.94e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:52.431000Z",
"spacegroup": 62
},
{
"id": "mp-1186285",
"created_at": "2022-09-04T14:45:00.726910Z",
"structure_string": "Nd6 Pa2\n1.0\n3.564490 -6.173877 0.000000\n3.564490 6.173877 0.000000\n0.000000 0.000000 5.856497\nNd Pa\n6 2\ndirect\n0.830389 0.169611 0.750000 Nd\n0.339222 0.169611 0.750000 Nd\n0.830389 0.660778 0.750000 Nd\n0.169611 0.830389 0.250000 Nd\n0.660778 0.830389 0.250000 Nd\n0.169611 0.339222 0.250000 Nd\n0.666667 0.333333 0.250000 Pa\n0.333333 0.666667 0.750000 Pa\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Nd",
"Pa"
],
"chemical_system": "Nd-Pa",
"density": 8.552008145902686,
"density_atomic": 0.031036067845951244,
"volume": 257.76461244086454,
"volume_molar": 19.40368473832167,
"formula_full": "Nd6 Pa2",
"formula_reduced": "Nd3Pa",
"formula_anonymous": "AB3",
"energy": -45.17754501,
"energy_per_atom": -5.64719312625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -45.17754501,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.4720982,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:51.370000Z",
"spacegroup": 194
},
{
"id": "mp-568636",
"created_at": "2022-09-04T14:44:57.248625Z",
"structure_string": "Ti8 Cr16\n1.0\n2.434531 -4.216731 0.000000\n2.434531 4.216731 0.000000\n0.000000 0.000000 15.759876\nTi Cr\n8 16\ndirect\n0.333333 0.666667 0.843850 Ti\n0.000000 0.000000 0.094410 Ti\n0.000000 0.000000 0.905590 Ti\n0.666667 0.333333 0.156150 Ti\n0.000000 0.000000 0.594410 Ti\n0.666667 0.333333 0.343850 Ti\n0.000000 0.000000 0.405590 Ti\n0.333333 0.666667 0.656150 Ti\n0.000000 0.500000 0.500000 Cr\n0.836741 0.163259 0.750000 Cr\n0.666667 0.333333 0.623926 Cr\n0.163259 0.326517 0.250000 Cr\n0.326517 0.163259 0.750000 Cr\n0.836741 0.673483 0.750000 Cr\n0.500000 0.500000 0.000000 Cr\n0.673483 0.836741 0.250000 Cr\n0.500000 0.500000 0.500000 Cr\n0.163259 0.836741 0.250000 Cr\n0.333333 0.666667 0.376074 Cr\n0.000000 0.500000 0.000000 Cr\n0.666667 0.333333 0.876074 Cr\n0.500000 0.000000 0.500000 Cr\n0.333333 0.666667 0.123926 Cr\n0.500000 0.000000 0.000000 Cr\n",
"nsites": 24,
"nelements": 2,
"elements": [
"Ti",
"Cr"
],
"chemical_system": "Cr-Ti",
"density": 6.234565538215937,
"density_atomic": 0.07417153111873978,
"volume": 323.5742829897749,
"volume_molar": 8.119207827002075,
"formula_full": "Ti8 Cr16",
"formula_reduced": "TiCr2",
"formula_anonymous": "AB2",
"energy": -220.07253939,
"energy_per_atom": -9.16968914125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -220.07253939,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0037738,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:48.319000Z",
"spacegroup": 194
},
{
"id": "mp-1097579",
"created_at": "2022-09-04T14:44:57.261563Z",
"structure_string": "Li1 Al1 Ga2\n1.0\n-5.173162 5.225143 7.382742\n5.173162 -5.225143 7.382742\n5.173162 5.225143 -7.382742\nLi Al Ga\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Li\n0.000000 0.500000 0.500000 Al\n0.000000 0.256517 0.256517 Ga\n0.000000 0.743483 0.743483 Ga\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Li",
"Al",
"Ga"
],
"chemical_system": "Al-Ga-Li",
"density": 0.36065125141098026,
"density_atomic": 0.005011042071546034,
"volume": 798.2371616301155,
"volume_molar": 120.17741367998565,
"formula_full": "Li1 Al1 Ga2",
"formula_reduced": "LiAlGa2",
"formula_anonymous": "ABC2",
"energy": -6.91643906,
"energy_per_atom": -1.729109765,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -6.91643906,
"band_gap": 0.6543000000000001,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.9999106,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:43.249000Z",
"spacegroup": 71
},
{
"id": "mp-23738",
"created_at": "2022-09-04T14:44:57.262654Z",
"structure_string": "Rb6 Mg6 H18\n1.0\n2.964353 -5.134410 0.000000\n2.964353 5.134410 0.000000\n0.000000 0.000000 14.372808\nRb Mg H\n6 6 18\ndirect\n0.000000 0.000000 0.750000 Rb\n0.000000 0.000000 0.250000 Rb\n0.333333 0.666667 0.404817 Rb\n0.666667 0.333333 0.904817 Rb\n0.666667 0.333333 0.595183 Rb\n0.333333 0.666667 0.095183 Rb\n0.333333 0.666667 0.845799 Mg\n0.666667 0.333333 0.345799 Mg\n0.666667 0.333333 0.154201 Mg\n0.333333 0.666667 0.654201 Mg\n0.000000 0.000000 0.500000 Mg\n0.000000 0.000000 0.000000 Mg\n0.476297 0.952595 0.750000 H\n0.523703 0.476297 0.250000 H\n0.952595 0.476297 0.250000 H\n0.047405 0.523703 0.750000 H\n0.476297 0.523703 0.750000 H\n0.523703 0.047405 0.250000 H\n0.165848 0.834152 0.920142 H\n0.165848 0.331697 0.920142 H\n0.668303 0.834152 0.920142 H\n0.331697 0.165848 0.420142 H\n0.834152 0.668303 0.079858 H\n0.834152 0.165848 0.420142 H\n0.165848 0.331697 0.579858 H\n0.834152 0.165848 0.079858 H\n0.331697 0.165848 0.079858 H\n0.668303 0.834152 0.579858 H\n0.165848 0.834152 0.579858 H\n0.834152 0.668303 0.420142 H\n",
"nsites": 30,
"nelements": 3,
"elements": [
"Rb",
"Mg",
"H"
],
"chemical_system": "H-Mg-Rb",
"density": 2.568646555366567,
"density_atomic": 0.06856921388447751,
"volume": 437.51413062052484,
"volume_molar": 8.782572263619423,
"formula_full": "Rb6 Mg6 H18",
"formula_reduced": "RbMgH3",
"formula_anonymous": "ABC3",
"energy": -86.54697512,
"energy_per_atom": -2.8848991706666665,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -83.32497512,
"band_gap": 2.5619,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0021104,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:47.008000Z",
"spacegroup": 194
},
{
"id": "mp-756945",
"created_at": "2022-09-04T14:44:57.264264Z",
"structure_string": "Mn6 O4 F4\n1.0\n-2.806211 0.000042 5.175540\n6.159909 -0.000188 0.040824\n-0.000180 5.930854 -0.000051\nMn O F\n6 4 4\ndirect\n0.999996 0.999997 0.999999 Mn\n0.776331 0.657399 0.565195 Mn\n0.223669 0.342605 0.434802 Mn\n0.499998 0.999998 0.499999 Mn\n0.723633 0.342600 0.065161 Mn\n0.276375 0.657404 0.934851 Mn\n0.577813 0.337828 0.379039 O\n0.922188 0.662173 0.879054 O\n0.077813 0.337826 0.120948 O\n0.422186 0.662170 0.620955 O\n0.903977 0.112812 0.652021 F\n0.403983 0.112809 0.847978 F\n0.596018 0.887193 0.152020 F\n0.096019 0.887188 0.347978 F\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Mn",
"O",
"F"
],
"chemical_system": "F-Mn-O",
"density": 4.1095115652770415,
"density_atomic": 0.07377734787901381,
"volume": 189.7601418657439,
"volume_molar": 8.162587749664848,
"formula_full": "Mn6 O4 F4",
"formula_reduced": "Mn3(OF)2",
"formula_anonymous": "A2B2C3",
"energy": -115.37696617999998,
"energy_per_atom": -8.241211869999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -100.77296618,
"band_gap": 0.8096000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:44.086000Z",
"spacegroup": 14
},
{
"id": "mp-27908",
"created_at": "2022-09-04T14:44:57.273762Z",
"structure_string": "Fe24 N10\n1.0\n4.705727 -8.150558 0.000000\n4.705727 8.150558 0.000000\n0.000000 0.000000 4.307817\nFe N\n24 10\ndirect\n0.492840 0.665614 0.747685 Fe\n0.172775 0.507160 0.747685 Fe\n0.665614 0.172775 0.252315 Fe\n0.827225 0.492840 0.252315 Fe\n0.507160 0.334386 0.252315 Fe\n0.827225 0.334386 0.747685 Fe\n0.507160 0.172775 0.747685 Fe\n0.665614 0.492840 0.747685 Fe\n0.165767 0.165767 0.246039 Fe\n0.834233 0.000000 0.246039 Fe\n0.000000 0.834233 0.246039 Fe\n0.834233 0.834233 0.753961 Fe\n0.000000 0.165767 0.753961 Fe\n0.165767 0.000000 0.753961 Fe\n0.334386 0.827225 0.747685 Fe\n0.492840 0.827225 0.252315 Fe\n0.334386 0.507160 0.252315 Fe\n0.172775 0.665614 0.252315 Fe\n0.663721 0.000000 0.754720 Fe\n0.000000 0.663721 0.754720 Fe\n0.336279 0.336279 0.754720 Fe\n0.000000 0.336279 0.245280 Fe\n0.336279 0.000000 0.245280 Fe\n0.663721 0.663721 0.245280 Fe\n0.342667 0.171334 0.000000 N\n0.828666 0.657333 0.000000 N\n0.828666 0.171334 0.000000 N\n0.657333 0.828666 0.000000 N\n0.171334 0.342667 0.000000 N\n0.171334 0.828666 0.000000 N\n0.000000 0.500000 0.500000 N\n0.500000 0.000000 0.500000 N\n0.500000 0.500000 0.500000 N\n0.000000 0.000000 0.500000 N\n",
"nsites": 34,
"nelements": 2,
"elements": [
"Fe",
"N"
],
"chemical_system": "Fe-N",
"density": 7.438944412371496,
"density_atomic": 0.10289105139999823,
"volume": 330.4466184121488,
"volume_molar": 5.852929558070494,
"formula_full": "Fe24 N10",
"formula_reduced": "Fe12N5",
"formula_anonymous": "A5B12",
"energy": -292.06885931,
"energy_per_atom": -8.590260567941176,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -288.45885931,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 41.8148075,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:44.025000Z",
"spacegroup": 162
}
]
}