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=energy_above_hull&page=11491",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=energy_above_hull&page=11489",
"results": [
{
"id": "mp-19873",
"created_at": "2022-09-04T14:44:19.331664Z",
"structure_string": "Dy4 Si4 Ru4\n1.0\n4.341376 0.000000 0.000000\n0.000000 7.002785 0.000000\n0.000000 0.000000 7.109086\nDy Si Ru\n4 4 4\ndirect\n0.250000 0.985984 0.813375 Dy\n0.750000 0.014016 0.186625 Dy\n0.250000 0.485984 0.686625 Dy\n0.750000 0.514016 0.313375 Dy\n0.250000 0.304251 0.106120 Si\n0.750000 0.695749 0.893880 Si\n0.250000 0.804251 0.393880 Si\n0.750000 0.195749 0.606120 Si\n0.750000 0.847042 0.567334 Ru\n0.250000 0.152958 0.432666 Ru\n0.750000 0.347042 0.932666 Ru\n0.250000 0.652958 0.067334 Ru\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Dy",
"Si",
"Ru"
],
"chemical_system": "Dy-Ru-Si",
"density": 8.963286898673939,
"density_atomic": 0.055522534697338505,
"volume": 216.12846145108043,
"volume_molar": 10.846300142505335,
"formula_full": "Dy4 Si4 Ru4",
"formula_reduced": "DySiRu",
"formula_anonymous": "ABC",
"energy": -86.91703251999999,
"energy_per_atom": -7.243086043333332,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -87.20103252,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0049952,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:36.302000Z",
"spacegroup": 62
},
{
"id": "mp-1018052",
"created_at": "2022-09-04T14:44:19.332897Z",
"structure_string": "Ho1 Fe1 C2\n1.0\n2.269146 -2.955129 0.000000\n2.269146 2.955129 0.000000\n0.000000 0.000000 3.604926\nHo Fe C\n1 1 2\ndirect\n0.004965 0.995035 0.000000 Ho\n0.613313 0.386687 0.500000 Fe\n0.453192 0.856470 0.500000 C\n0.143530 0.546808 0.500000 C\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Ho",
"Fe",
"C"
],
"chemical_system": "C-Fe-Ho",
"density": 8.4079371826083,
"density_atomic": 0.08273604520910731,
"volume": 48.34652163866896,
"volume_molar": 7.278738964111259,
"formula_full": "Ho1 Fe1 C2",
"formula_reduced": "HoFeC2",
"formula_anonymous": "ABC2",
"energy": -32.59422859,
"energy_per_atom": -8.1485571475,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -32.59422859,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.0085759,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:33.486000Z",
"spacegroup": 38
},
{
"id": "mp-1205786",
"created_at": "2022-09-04T14:44:19.338795Z",
"structure_string": "Y6 Ru4\n1.0\n0.000000 0.000000 -4.747466\n-3.819854 -6.616182 0.000000\n-3.819855 6.616182 0.000000\nY Ru\n6 4\ndirect\n0.750000 0.616979 0.695149 Y\n0.250000 0.383021 0.304851 Y\n0.750000 0.078171 0.383021 Y\n0.250000 0.921829 0.616979 Y\n0.750000 0.304851 0.921829 Y\n0.250000 0.695149 0.078171 Y\n0.750000 0.666667 0.333333 Ru\n0.250000 0.333333 0.666667 Ru\n0.000000 0.000000 0.000000 Ru\n0.500000 0.000000 0.000000 Ru\n",
"nsites": 10,
"nelements": 2,
"elements": [
"Y",
"Ru"
],
"chemical_system": "Ru-Y",
"density": 6.488941875572892,
"density_atomic": 0.04167291469622559,
"volume": 239.9640167455271,
"volume_molar": 14.450970861765612,
"formula_full": "Y6 Ru4",
"formula_reduced": "Y3Ru2",
"formula_anonymous": "A2B3",
"energy": -78.4566803,
"energy_per_atom": -7.845668030000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -78.4566803,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002171,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:38.018000Z",
"spacegroup": 176
},
{
"id": "mp-1019783",
"created_at": "2022-09-04T14:44:19.317435Z",
"structure_string": "K16 S16 O24\n1.0\n9.292100 0.000000 0.000000\n0.000000 10.248372 0.000000\n0.000000 5.037837 12.542416\nK S O\n16 16 24\ndirect\n0.311022 0.582651 0.053047 K\n0.811022 0.417349 0.446953 K\n0.688978 0.417349 0.946953 K\n0.188978 0.582651 0.553047 K\n0.011627 0.783956 0.194780 K\n0.511627 0.216044 0.305220 K\n0.988373 0.216044 0.805220 K\n0.488373 0.783956 0.694780 K\n0.325093 0.121181 0.039639 K\n0.825093 0.878819 0.460361 K\n0.674907 0.878819 0.960361 K\n0.174907 0.121181 0.539639 K\n0.490906 0.735044 0.293994 K\n0.990906 0.264956 0.206006 K\n0.509094 0.264956 0.706006 K\n0.009094 0.735044 0.793994 K\n0.348852 0.904800 0.442605 S\n0.848852 0.095200 0.057395 S\n0.651148 0.095200 0.557395 S\n0.151148 0.904800 0.942605 S\n0.384840 0.408222 0.435346 S\n0.884840 0.591778 0.064654 S\n0.615160 0.591778 0.564654 S\n0.115160 0.408222 0.935346 S\n0.166028 0.941060 0.354273 S\n0.666028 0.058940 0.145727 S\n0.833972 0.058940 0.645727 S\n0.333972 0.941060 0.854273 S\n0.228895 0.456826 0.321429 S\n0.728895 0.543174 0.178571 S\n0.771105 0.543174 0.678571 S\n0.271105 0.456826 0.821429 S\n0.083835 0.806249 0.384972 O\n0.583835 0.193751 0.115028 O\n0.916165 0.193751 0.615028 O\n0.416165 0.806249 0.884972 O\n0.576941 0.953636 0.121527 O\n0.076941 0.046364 0.378473 O\n0.423059 0.046364 0.878473 O\n0.923059 0.953636 0.621527 O\n0.205333 0.993024 0.239294 O\n0.705333 0.006976 0.260706 O\n0.794667 0.006976 0.760706 O\n0.294667 0.993024 0.739294 O\n0.245145 0.608155 0.251196 O\n0.745145 0.391845 0.248804 O\n0.754855 0.391845 0.748804 O\n0.254855 0.608155 0.751196 O\n0.250053 0.367664 0.256760 O\n0.750053 0.632336 0.243240 O\n0.749947 0.632336 0.743240 O\n0.249947 0.367664 0.756760 O\n0.086854 0.429047 0.375760 O\n0.586854 0.570953 0.124240 O\n0.913146 0.570953 0.624240 O\n0.413146 0.429047 0.875760 O\n",
"nsites": 56,
"nelements": 3,
"elements": [
"K",
"S",
"O"
],
"chemical_system": "K-O-S",
"density": 2.1168228226242705,
"density_atomic": 0.04688544795192464,
"volume": 1194.400447179714,
"volume_molar": 12.844370744148542,
"formula_full": "K16 S16 O24",
"formula_reduced": "K2S2O3",
"formula_anonymous": "A2B2C3",
"energy": -304.71751633,
"energy_per_atom": -5.441384220178572,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -288.22951633,
"band_gap": 3.6801,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 5.63e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:35.232000Z",
"spacegroup": 14
},
{
"id": "mp-1100925",
"created_at": "2022-09-04T14:44:19.318700Z",
"structure_string": "V21 S24\n1.0\n3.193008 -5.530453 0.000000\n3.193008 5.530453 0.000000\n0.000000 0.000000 18.031877\nV S\n21 24\ndirect\n0.500104 0.499759 0.835419 V\n0.000588 0.000588 0.500000 V\n0.500241 0.000345 0.168752 V\n0.999412 0.000000 0.833333 V\n0.499759 0.500104 0.164581 V\n0.499896 0.999655 0.497914 V\n0.501486 0.501810 0.667613 V\n0.000567 0.000000 0.333333 V\n0.498190 0.999676 0.000946 V\n0.999433 0.999433 0.000000 V\n0.501810 0.501486 0.332387 V\n0.498514 0.000324 0.665720 V\n0.000345 0.500241 0.831248 V\n0.999655 0.499896 0.502086 V\n0.000000 0.501217 0.166667 V\n0.000324 0.498514 0.334280 V\n0.999676 0.498190 0.999054 V\n0.000000 0.000567 0.666667 V\n0.501217 0.000000 0.833333 V\n0.498783 0.498783 0.500000 V\n0.000000 0.999412 0.166667 V\n0.667188 0.833724 0.750778 S\n0.664498 0.836380 0.415140 S\n0.665248 0.829186 0.082123 S\n0.335502 0.171882 0.918193 S\n0.334752 0.163938 0.251210 S\n0.332812 0.166536 0.582555 S\n0.836380 0.664498 0.584860 S\n0.828118 0.163620 0.251526 S\n0.336428 0.665002 0.917889 S\n0.171882 0.335502 0.081807 S\n0.663572 0.328574 0.415445 S\n0.163620 0.828118 0.748474 S\n0.833724 0.667188 0.249222 S\n0.833464 0.166276 0.915888 S\n0.328574 0.663572 0.584555 S\n0.166536 0.332812 0.417445 S\n0.671426 0.334998 0.748778 S\n0.166276 0.833464 0.084112 S\n0.829186 0.665248 0.917877 S\n0.836062 0.170814 0.584543 S\n0.334998 0.671426 0.251222 S\n0.163938 0.334752 0.748790 S\n0.665002 0.336428 0.082111 S\n0.170814 0.836062 0.415457 S\n",
"nsites": 45,
"nelements": 2,
"elements": [
"V",
"S"
],
"chemical_system": "S-V",
"density": 4.79598108432097,
"density_atomic": 0.07066117734582757,
"volume": 636.8419221174664,
"volume_molar": 8.52255932635631,
"formula_full": "V21 S24",
"formula_reduced": "V7S8",
"formula_anonymous": "A7B8",
"energy": -342.87702549,
"energy_per_atom": -7.619489455333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -330.80502549,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.1146077,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:33.636000Z",
"spacegroup": 152
},
{
"id": "mp-1200812",
"created_at": "2022-09-04T14:44:19.349558Z",
"structure_string": "Na10 Cu2 S8 N4 O24\n1.0\n11.393387 0.000000 0.000000\n0.000000 11.393387 0.000000\n0.000000 0.000000 5.506966\nNa Cu S N O\n10 2 8 4 24\ndirect\n0.509934 0.233017 0.742895 Na\n0.490066 0.766983 0.742895 Na\n0.233017 0.490066 0.257105 Na\n0.766983 0.509934 0.257105 Na\n0.802899 0.272087 0.781862 Na\n0.197101 0.727913 0.781862 Na\n0.272087 0.197101 0.218138 Na\n0.727913 0.802899 0.218138 Na\n0.000000 0.500000 0.789674 Na\n0.500000 0.000000 0.210326 Na\n0.000000 0.000000 0.500000 Cu\n0.000000 0.000000 0.000000 Cu\n0.862173 0.905664 0.750536 S\n0.137827 0.094336 0.750536 S\n0.905664 0.137827 0.249464 S\n0.094336 0.862173 0.249464 S\n0.693872 0.976090 0.722813 S\n0.306128 0.023910 0.722813 S\n0.976090 0.306128 0.277187 S\n0.023910 0.693872 0.277187 S\n0.299705 0.393273 0.744250 N\n0.700295 0.606727 0.744250 N\n0.393273 0.700295 0.255750 N\n0.606727 0.299705 0.255750 N\n0.691399 0.103911 0.764433 O\n0.308601 0.896089 0.764433 O\n0.103911 0.308601 0.235567 O\n0.896089 0.691399 0.235567 O\n0.649732 0.944804 0.478208 O\n0.350268 0.055196 0.478208 O\n0.944804 0.350268 0.521792 O\n0.055196 0.649732 0.521792 O\n0.622615 0.913760 0.910617 O\n0.377385 0.086240 0.910617 O\n0.913760 0.377385 0.089383 O\n0.086240 0.622615 0.089383 O\n0.346154 0.352354 0.552448 O\n0.653846 0.647646 0.552448 O\n0.352354 0.653846 0.447552 O\n0.647646 0.346154 0.447552 O\n0.340688 0.363896 0.949869 O\n0.659312 0.636104 0.949869 O\n0.363896 0.659312 0.050131 O\n0.636104 0.340688 0.050131 O\n0.215036 0.464148 0.729344 O\n0.784964 0.535852 0.729344 O\n0.464148 0.784964 0.270656 O\n0.535852 0.215036 0.270656 O\n",
"nsites": 48,
"nelements": 5,
"elements": [
"Na",
"Cu",
"S",
"N",
"O"
],
"chemical_system": "Cu-N-Na-O-S",
"density": 2.4472292284679535,
"density_atomic": 0.06714646342951695,
"volume": 714.8552216809627,
"volume_molar": 8.96866409996617,
"formula_full": "Na10 Cu2 S8 N4 O24",
"formula_reduced": "Na5CuS4(NO6)2",
"formula_anonymous": "AB2C4D5E12",
"energy": -279.30185047,
"energy_per_atom": -5.818788551458333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -262.81385047,
"band_gap": 1.2194000000000005,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0008145,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:36.619000Z",
"spacegroup": 81
},
{
"id": "mp-30174",
"created_at": "2022-09-04T14:44:19.358676Z",
"structure_string": "Ca4 Al51 Cr7\n1.0\n5.112256 -8.854687 0.000000\n5.112256 8.854687 0.000000\n0.000000 0.000000 11.477399\nCa Al Cr\n4 51 7\ndirect\n0.333333 0.666667 0.584792 Ca\n0.333333 0.666667 0.903478 Ca\n0.666667 0.333333 0.415208 Ca\n0.666667 0.333333 0.096522 Ca\n0.577875 0.422125 0.652494 Al\n0.577875 0.155750 0.652494 Al\n0.844250 0.422125 0.652494 Al\n0.091109 0.908891 0.170876 Al\n0.091109 0.182218 0.170876 Al\n0.817782 0.908891 0.170876 Al\n0.845648 0.154352 0.043770 Al\n0.845648 0.691297 0.043770 Al\n0.308703 0.154352 0.043770 Al\n0.242630 0.757370 0.143725 Al\n0.242630 0.485259 0.143725 Al\n0.514741 0.757370 0.143725 Al\n0.091798 0.908202 0.604762 Al\n0.091798 0.183595 0.604762 Al\n0.816405 0.908202 0.604762 Al\n0.154352 0.845648 0.956230 Al\n0.154352 0.308703 0.956230 Al\n0.691297 0.845648 0.956230 Al\n0.757370 0.242630 0.856275 Al\n0.757370 0.514741 0.856275 Al\n0.485259 0.242630 0.856275 Al\n0.422125 0.577875 0.347506 Al\n0.422125 0.844250 0.347506 Al\n0.155750 0.577875 0.347506 Al\n0.500000 0.500000 0.000000 Al\n0.500000 0.000000 0.000000 Al\n0.000000 0.500000 0.000000 Al\n0.908891 0.091109 0.829124 Al\n0.908891 0.817782 0.829124 Al\n0.182218 0.091109 0.829124 Al\n0.908202 0.091798 0.395238 Al\n0.908202 0.816405 0.395238 Al\n0.183595 0.091798 0.395238 Al\n0.640887 0.000000 0.500000 Al\n0.000000 0.640887 0.500000 Al\n0.359113 0.359113 0.500000 Al\n0.359113 0.000000 0.500000 Al\n0.640887 0.640887 0.500000 Al\n0.000000 0.359113 0.500000 Al\n0.330033 0.397794 0.753950 Al\n0.602206 0.932239 0.753950 Al\n0.067761 0.669967 0.753950 Al\n0.067761 0.397794 0.753950 Al\n0.330033 0.932239 0.753950 Al\n0.602206 0.669967 0.753950 Al\n0.932239 0.330033 0.246050 Al\n0.669967 0.602206 0.246050 Al\n0.397794 0.067761 0.246050 Al\n0.397794 0.330033 0.246050 Al\n0.932239 0.602206 0.246050 Al\n0.669967 0.067761 0.246050 Al\n0.000000 0.000000 0.000000 Cr\n0.169010 0.830990 0.343280 Cr\n0.169010 0.338021 0.343280 Cr\n0.661979 0.830990 0.343280 Cr\n0.830990 0.169010 0.656720 Cr\n0.830990 0.661979 0.656720 Cr\n0.338021 0.169010 0.656720 Cr\n",
"nsites": 62,
"nelements": 3,
"elements": [
"Ca",
"Al",
"Cr"
],
"chemical_system": "Al-Ca-Cr",
"density": 3.036839563015841,
"density_atomic": 0.05966675327889912,
"volume": 1039.1046368853795,
"volume_molar": 10.09295868982652,
"formula_full": "Ca4 Al51 Cr7",
"formula_reduced": "Ca4Al51Cr7",
"formula_anonymous": "A4B7C51",
"energy": -276.98768953,
"energy_per_atom": -4.467543379516129,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -276.98768953,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.3184763,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:30.205000Z",
"spacegroup": 164
},
{
"id": "mp-21312",
"created_at": "2022-09-04T14:44:19.387615Z",
"structure_string": "Ca1 Ni12 B6\n1.0\n3.691963 -4.755572 0.000000\n3.691963 4.755572 0.000000\n-2.433632 0.000000 5.506678\nCa Ni B\n1 12 6\ndirect\n0.000000 0.000000 0.000000 Ca\n0.500000 0.869380 0.130620 Ni\n0.456370 0.456370 0.186630 Ni\n0.186630 0.456370 0.456370 Ni\n0.543630 0.813370 0.543630 Ni\n0.813370 0.543630 0.543630 Ni\n0.543630 0.543630 0.813370 Ni\n0.130620 0.500000 0.869380 Ni\n0.869380 0.130620 0.500000 Ni\n0.500000 0.130620 0.869380 Ni\n0.869380 0.500000 0.130620 Ni\n0.130620 0.869380 0.500000 Ni\n0.456370 0.186630 0.456370 Ni\n0.764545 0.764545 0.334812 B\n0.334812 0.764545 0.764545 B\n0.764545 0.334812 0.764545 B\n0.665188 0.235455 0.235455 B\n0.235455 0.235455 0.665188 B\n0.235455 0.665188 0.235455 B\n",
"nsites": 19,
"nelements": 3,
"elements": [
"Ca",
"Ni",
"B"
],
"chemical_system": "B-Ca-Ni",
"density": 6.9496025684116685,
"density_atomic": 0.09825933529327063,
"volume": 193.3658511254068,
"volume_molar": 6.128823019233707,
"formula_full": "Ca1 Ni12 B6",
"formula_reduced": "Ca(Ni2B)6",
"formula_anonymous": "AB6C12",
"energy": -118.16803932,
"energy_per_atom": -6.219370490526316,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -118.16803932,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0070786,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:32.146000Z",
"spacegroup": 166
},
{
"id": "mp-1225655",
"created_at": "2022-09-04T14:44:21.130464Z",
"structure_string": "Er2 Fe1 Ge4\n1.0\n0.000000 0.000000 4.133398\n4.164845 0.000000 0.000000\n2.082423 7.755385 0.000000\nEr Fe Ge\n2 1 4\ndirect\n0.250000 0.897306 0.205388 Er\n0.750000 0.102949 0.794101 Er\n0.250000 0.694109 0.611782 Fe\n0.250000 0.546779 0.906441 Ge\n0.750000 0.436672 0.126656 Ge\n0.250000 0.260597 0.478806 Ge\n0.750000 0.758587 0.482826 Ge\n",
"nsites": 7,
"nelements": 3,
"elements": [
"Er",
"Fe",
"Ge"
],
"chemical_system": "Er-Fe-Ge",
"density": 8.46910799365467,
"density_atomic": 0.05243105656137098,
"volume": 133.50865801848647,
"volume_molar": 11.48582758951469,
"formula_full": "Er2 Fe1 Ge4",
"formula_reduced": "Er2FeGe4",
"formula_anonymous": "AB2C4",
"energy": -40.03615842,
"energy_per_atom": -5.719451202857143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -40.03615842,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.1823645,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:34.857000Z",
"spacegroup": 38
},
{
"id": "mp-676713",
"created_at": "2022-09-04T14:44:19.320713Z",
"structure_string": "Hf8 Pb1 O24\n1.0\n4.135348 8.275369 0.000000\n-4.135348 8.275369 0.000000\n0.000000 4.102825 8.279689\nHf Pb O\n8 1 24\ndirect\n0.818395 0.309180 0.754158 Hf\n0.690820 0.181605 0.245842 Hf\n0.309180 0.818395 0.754158 Hf\n0.054861 0.563519 0.753954 Hf\n0.181605 0.690820 0.245842 Hf\n0.945139 0.436481 0.246046 Hf\n0.563519 0.054861 0.753954 Hf\n0.436481 0.945139 0.246046 Hf\n0.500000 0.500000 0.500000 Pb\n0.748191 0.251809 0.000000 O\n0.678083 0.203168 0.737257 O\n0.796832 0.321917 0.262743 O\n0.559150 0.559150 0.737073 O\n0.321862 0.321862 0.738191 O\n0.440850 0.440850 0.262927 O\n0.186011 0.186011 0.252240 O\n0.251809 0.748191 0.000000 O\n0.203168 0.678083 0.737257 O\n0.000000 0.500000 0.000000 O\n0.143781 0.619354 0.499912 O\n0.321917 0.796832 0.262743 O\n0.938173 0.438079 0.747484 O\n0.856219 0.380646 0.500088 O\n0.061827 0.561921 0.252516 O\n0.813989 0.813989 0.747760 O\n0.938122 0.938122 0.251246 O\n0.678138 0.678138 0.261809 O\n0.061878 0.061878 0.748754 O\n0.500000 0.000000 0.000000 O\n0.438079 0.938173 0.747484 O\n0.561921 0.061827 0.252516 O\n0.380646 0.856219 0.500088 O\n0.619354 0.143781 0.499912 O\n",
"nsites": 33,
"nelements": 3,
"elements": [
"Hf",
"Pb",
"O"
],
"chemical_system": "Hf-O-Pb",
"density": 5.916497432027376,
"density_atomic": 0.05823317768457933,
"volume": 566.6872616628424,
"volume_molar": 10.34142562615936,
"formula_full": "Hf8 Pb1 O24",
"formula_reduced": "Hf8PbO24",
"formula_anonymous": "AB8C24",
"energy": -288.38091689,
"energy_per_atom": -8.738815663333332,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -271.89291689,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 13.998492,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:36.831000Z",
"spacegroup": 12
},
{
"id": "mp-730487",
"created_at": "2022-09-04T14:44:19.330391Z",
"structure_string": "Ce1 Mo12 N2 O54\n1.0\n8.275991 -6.524341 0.000000\n8.275991 6.524341 0.000000\n3.132555 0.000000 10.062115\nCe Mo N O\n1 12 2 54\ndirect\n0.000000 0.000000 0.000000 Ce\n0.069881 0.148797 0.655539 Mo\n0.655539 0.069881 0.148797 Mo\n0.148797 0.655539 0.069881 Mo\n0.930119 0.851203 0.344461 Mo\n0.344461 0.930119 0.851203 Mo\n0.851203 0.344461 0.930119 Mo\n0.063711 0.832524 0.719484 Mo\n0.719484 0.063711 0.832524 Mo\n0.832524 0.719484 0.063711 Mo\n0.936289 0.167476 0.280516 Mo\n0.280516 0.936289 0.167476 Mo\n0.167476 0.280516 0.936289 Mo\n0.638175 0.638175 0.638175 N\n0.361825 0.361825 0.361825 N\n0.209928 0.214871 0.573862 O\n0.573862 0.209928 0.214871 O\n0.214871 0.573862 0.209928 O\n0.790072 0.785129 0.426138 O\n0.426138 0.790072 0.785129 O\n0.785129 0.426138 0.790072 O\n0.172711 0.969663 0.792132 O\n0.792132 0.172711 0.969663 O\n0.969663 0.792132 0.172711 O\n0.827289 0.030337 0.207868 O\n0.207868 0.827289 0.030337 O\n0.030337 0.207868 0.827289 O\n0.939007 0.255091 0.581829 O\n0.581829 0.939007 0.255091 O\n0.255091 0.581829 0.939007 O\n0.060993 0.744909 0.418171 O\n0.418171 0.060993 0.744909 O\n0.744909 0.418171 0.060993 O\n0.913364 0.024562 0.787513 O\n0.787513 0.913364 0.024562 O\n0.024562 0.787513 0.913364 O\n0.086636 0.975438 0.212487 O\n0.212487 0.086636 0.975438 O\n0.975438 0.212487 0.086636 O\n0.092441 0.991276 0.579996 O\n0.579996 0.092441 0.991276 O\n0.991276 0.579996 0.092441 O\n0.907559 0.008724 0.420004 O\n0.420004 0.907559 0.008724 O\n0.008724 0.420004 0.907559 O\n0.206044 0.720302 0.670486 O\n0.670486 0.206044 0.720302 O\n0.720302 0.670486 0.206044 O\n0.793956 0.279698 0.329514 O\n0.329514 0.793956 0.279698 O\n0.279698 0.329514 0.793956 O\n0.939633 0.777054 0.676532 O\n0.676532 0.939633 0.777054 O\n0.777054 0.676532 0.939633 O\n0.060367 0.222946 0.323468 O\n0.323468 0.060367 0.222946 O\n0.222946 0.323468 0.060367 O\n0.486188 0.887737 0.463699 O\n0.463699 0.486188 0.887737 O\n0.887737 0.463699 0.486188 O\n0.513812 0.112263 0.536301 O\n0.536301 0.513812 0.112263 O\n0.112263 0.536301 0.513812 O\n0.490376 0.499326 0.769368 O\n0.769368 0.490376 0.499326 O\n0.499326 0.769368 0.490376 O\n0.509624 0.500674 0.230632 O\n0.230632 0.509624 0.500674 O\n0.500674 0.230632 0.509624 O\n",
"nsites": 69,
"nelements": 4,
"elements": [
"Ce",
"Mo",
"N",
"O"
],
"chemical_system": "Ce-Mo-N-O",
"density": 3.336582709269616,
"density_atomic": 0.0634999169190106,
"volume": 1086.6155949149406,
"volume_molar": 9.483698644331758,
"formula_full": "Ce1 Mo12 N2 O54",
"formula_reduced": "CeMo12(NO27)2",
"formula_anonymous": "AB2C12D54",
"energy": -478.97073415,
"energy_per_atom": -6.941604842753623,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -431.85273415,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.8665086,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:37.042000Z",
"spacegroup": 148
},
{
"id": "mp-1196708",
"created_at": "2022-09-04T14:44:19.343841Z",
"structure_string": "Ge14 N4 O30\n1.0\n3.780196 6.948074 0.000000\n-3.780196 6.948074 0.000000\n0.000000 0.958165 15.079451\nGe N O\n14 4 30\ndirect\n0.280752 0.235597 0.161422 Ge\n0.764403 0.719248 0.338578 Ge\n0.719248 0.764403 0.838578 Ge\n0.235597 0.280752 0.661422 Ge\n0.659202 0.356687 0.347235 Ge\n0.643313 0.340798 0.152765 Ge\n0.340798 0.643313 0.652765 Ge\n0.356687 0.659202 0.847235 Ge\n0.233457 0.375175 0.365073 Ge\n0.624825 0.766543 0.134927 Ge\n0.766543 0.624825 0.634927 Ge\n0.375175 0.233457 0.865073 Ge\n0.000000 0.500000 0.000000 Ge\n0.500000 0.000000 0.500000 Ge\n0.325565 0.845876 0.493029 N\n0.154124 0.674435 0.006971 N\n0.674435 0.154124 0.506971 N\n0.845876 0.325565 0.993029 N\n0.403490 0.456079 0.345298 O\n0.543921 0.596510 0.154702 O\n0.596510 0.543921 0.654702 O\n0.456079 0.403490 0.845298 O\n0.228521 0.241038 0.276948 O\n0.758962 0.771479 0.223052 O\n0.771479 0.758962 0.723052 O\n0.241038 0.228521 0.776948 O\n0.782463 0.217537 0.250000 O\n0.217537 0.782463 0.750000 O\n0.384256 0.989448 0.127225 O\n0.010552 0.615744 0.372775 O\n0.615744 0.010552 0.872775 O\n0.989448 0.384256 0.627225 O\n0.275078 0.245154 0.466966 O\n0.754846 0.724922 0.033034 O\n0.724922 0.754846 0.533034 O\n0.245154 0.275078 0.966966 O\n0.452060 0.309532 0.128675 O\n0.690468 0.547940 0.371325 O\n0.547940 0.690468 0.871325 O\n0.309532 0.452060 0.628675 O\n0.045595 0.408420 0.116116 O\n0.591580 0.954405 0.383884 O\n0.954405 0.591580 0.883884 O\n0.408420 0.045595 0.616116 O\n0.781955 0.163921 0.443266 O\n0.836079 0.218045 0.056734 O\n0.218045 0.836079 0.556734 O\n0.163921 0.781955 0.943266 O\n",
"nsites": 48,
"nelements": 3,
"elements": [
"Ge",
"N",
"O"
],
"chemical_system": "Ge-N-O",
"density": 3.2554988671584373,
"density_atomic": 0.060596418716431365,
"volume": 792.126020262387,
"volume_molar": 9.93811332016397,
"formula_full": "Ge14 N4 O30",
"formula_reduced": "Ge7N2O15",
"formula_anonymous": "A2B7C15",
"energy": -320.33363407,
"energy_per_atom": -6.673617376458334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -299.72363407,
"band_gap": 1.262,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.9996169,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:37.410000Z",
"spacegroup": 15
}
]
}