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_gap_direct&page=11496",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=is_gap_direct&page=11494",
"results": [
{
"id": "mp-1040313",
"created_at": "2022-09-04T14:46:53.695946Z",
"structure_string": "K1 Na1 Mg30 O31\n1.0\n8.662514 0.000000 0.000000\n0.000000 8.662514 0.000000\n0.000000 0.000000 8.486246\nK Na Mg O\n1 1 30 31\ndirect\n0.000000 0.000000 0.056594 K\n0.500000 0.500000 0.997028 Na\n0.500000 0.000000 0.991839 Mg\n0.000000 0.500000 0.991839 Mg\n0.000000 0.000000 0.520790 Mg\n0.500000 0.000000 0.503594 Mg\n0.000000 0.500000 0.503594 Mg\n0.500000 0.500000 0.499691 Mg\n0.253116 0.253116 0.997399 Mg\n0.746884 0.253116 0.997399 Mg\n0.253116 0.746884 0.997399 Mg\n0.746884 0.746884 0.997399 Mg\n0.248896 0.248896 0.499242 Mg\n0.751104 0.248896 0.499242 Mg\n0.248896 0.751104 0.499242 Mg\n0.751104 0.751104 0.499242 Mg\n0.277968 0.000000 0.247492 Mg\n0.722032 0.000000 0.247492 Mg\n0.254606 0.500000 0.246382 Mg\n0.745394 0.500000 0.246382 Mg\n0.248391 0.000000 0.757235 Mg\n0.751609 0.000000 0.757235 Mg\n0.252136 0.500000 0.750143 Mg\n0.747864 0.500000 0.750143 Mg\n0.000000 0.277968 0.247492 Mg\n0.500000 0.254606 0.246382 Mg\n0.000000 0.722032 0.247492 Mg\n0.500000 0.745394 0.246382 Mg\n0.000000 0.248391 0.757235 Mg\n0.500000 0.252136 0.750143 Mg\n0.000000 0.751609 0.757235 Mg\n0.500000 0.747864 0.750143 Mg\n0.500000 0.000000 0.258256 O\n0.000000 0.500000 0.258256 O\n0.500000 0.500000 0.262188 O\n0.000000 0.000000 0.750190 O\n0.500000 0.000000 0.742207 O\n0.000000 0.500000 0.742207 O\n0.500000 0.500000 0.734580 O\n0.242483 0.242483 0.248209 O\n0.757517 0.242483 0.248209 O\n0.242483 0.757517 0.248209 O\n0.757517 0.757517 0.248209 O\n0.248902 0.248902 0.747705 O\n0.751098 0.248902 0.747705 O\n0.248902 0.751098 0.747705 O\n0.751098 0.751098 0.747705 O\n0.269331 0.000000 0.001966 O\n0.730669 0.000000 0.001966 O\n0.239637 0.500000 0.000815 O\n0.760363 0.500000 0.000815 O\n0.241990 0.000000 0.491511 O\n0.758010 0.000000 0.491511 O\n0.246683 0.500000 0.496187 O\n0.753317 0.500000 0.496187 O\n0.000000 0.269331 0.001966 O\n0.500000 0.239637 0.000815 O\n0.000000 0.730669 0.001966 O\n0.500000 0.760363 0.000815 O\n0.000000 0.241990 0.491511 O\n0.500000 0.246683 0.496187 O\n0.000000 0.758010 0.491511 O\n0.500000 0.753317 0.496187 O\n",
"nsites": 63,
"nelements": 4,
"elements": [
"K",
"Na",
"Mg",
"O"
],
"chemical_system": "K-Mg-Na-O",
"density": 3.3565891108694115,
"density_atomic": 0.0989320557276952,
"volume": 636.8006763490681,
"volume_molar": 6.087148109583002,
"formula_full": "K1 Na1 Mg30 O31",
"formula_reduced": "KNaMg30O31",
"formula_anonymous": "ABC30D31",
"energy": -386.31716956,
"energy_per_atom": -6.1320185644444445,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -365.02016956,
"band_gap": 2.6365000000000003,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0010955,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:44.256000Z",
"spacegroup": 99
},
{
"id": "mp-9499",
"created_at": "2022-09-04T14:46:38.264141Z",
"structure_string": "Sm2 C1 N2 O2\n1.0\n1.927886 -3.339196 0.000000\n1.927886 3.339196 0.000000\n0.000000 0.000000 8.308202\nSm C N O\n2 1 2 2\ndirect\n0.666667 0.333333 0.820880 Sm\n0.333333 0.666667 0.179120 Sm\n0.000000 0.000000 0.500000 C\n0.000000 0.000000 0.351107 N\n0.000000 0.000000 0.648893 N\n0.666667 0.333333 0.103235 O\n0.333333 0.666667 0.896765 O\n",
"nsites": 7,
"nelements": 4,
"elements": [
"Sm",
"C",
"N",
"O"
],
"chemical_system": "C-N-O-Sm",
"density": 5.786263051471589,
"density_atomic": 0.0654391630468982,
"volume": 106.96958325984883,
"volume_molar": 9.202655534704991,
"formula_full": "Sm2 C1 N2 O2",
"formula_reduced": "Sm2C(NO)2",
"formula_anonymous": "AB2C2D2",
"energy": -62.16015861,
"energy_per_atom": -8.880022658571429,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -60.06415861000001,
"band_gap": 3.9197,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0008427,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:37.513000Z",
"spacegroup": 164
},
{
"id": "mp-772918",
"created_at": "2022-09-04T14:46:53.702808Z",
"structure_string": "Sr24 Te8 O48\n1.0\n-6.878177 6.878177 6.878177\n6.878177 -6.878177 6.878177\n6.878177 6.878177 -6.878177\nSr Te O\n24 8 48\ndirect\n0.846119 0.152121 0.248726 Sr\n0.693998 0.346119 0.097393 Sr\n0.347879 0.193998 0.096605 Sr\n0.597393 0.251274 0.403395 Sr\n0.847879 0.751274 0.153881 Sr\n0.902607 0.306002 0.653881 Sr\n0.748726 0.596605 0.402607 Sr\n0.193998 0.096605 0.347879 Sr\n0.751274 0.153881 0.847879 Sr\n0.403395 0.597393 0.251274 Sr\n0.096605 0.347879 0.193998 Sr\n0.346119 0.097393 0.693998 Sr\n0.903395 0.652121 0.806002 Sr\n0.653881 0.902607 0.306002 Sr\n0.596605 0.402607 0.748726 Sr\n0.806002 0.903395 0.652121 Sr\n0.248726 0.846119 0.152121 Sr\n0.251274 0.403395 0.597393 Sr\n0.097393 0.693998 0.346119 Sr\n0.402607 0.748726 0.596605 Sr\n0.152121 0.248726 0.846119 Sr\n0.652121 0.806002 0.903395 Sr\n0.306002 0.653881 0.902607 Sr\n0.153881 0.847879 0.751274 Sr\n0.500000 0.000000 0.000000 Te\n0.000000 0.000000 0.000000 Te\n0.500000 0.000000 0.500000 Te\n0.500000 0.500000 0.000000 Te\n0.500000 0.500000 0.500000 Te\n0.000000 0.000000 0.500000 Te\n0.000000 0.500000 0.000000 Te\n0.000000 0.500000 0.500000 Te\n0.009635 0.113860 0.170382 O\n0.666386 0.109741 0.001261 O\n0.891519 0.390259 0.056644 O\n0.556644 0.166386 0.165125 O\n0.943356 0.108481 0.609741 O\n0.895775 0.509635 0.339253 O\n0.886140 0.829618 0.990365 O\n0.839253 0.329618 0.443478 O\n0.660747 0.104225 0.490365 O\n0.386140 0.395775 0.056522 O\n0.395775 0.056522 0.386140 O\n0.670382 0.556522 0.160747 O\n0.829618 0.990365 0.886140 O\n0.501261 0.391519 0.334875 O\n0.998739 0.333614 0.890259 O\n0.556522 0.160747 0.670382 O\n0.490365 0.660747 0.104225 O\n0.943478 0.613860 0.604225 O\n0.609741 0.943356 0.108481 O\n0.890259 0.998739 0.333614 O\n0.665125 0.498739 0.608481 O\n0.834875 0.443356 0.833614 O\n0.833614 0.834875 0.443356 O\n0.391519 0.334875 0.501261 O\n0.608481 0.665125 0.498739 O\n0.166386 0.165125 0.556644 O\n0.334875 0.501261 0.391519 O\n0.109741 0.001261 0.666386 O\n0.165125 0.556644 0.166386 O\n0.390259 0.056644 0.891519 O\n0.443478 0.839253 0.329618 O\n0.056522 0.386140 0.395775 O\n0.509635 0.339253 0.895775 O\n0.001261 0.666386 0.109741 O\n0.498739 0.608481 0.665125 O\n0.604225 0.943478 0.613860 O\n0.170382 0.009635 0.113860 O\n0.329618 0.443478 0.839253 O\n0.613860 0.604225 0.943478 O\n0.339253 0.895775 0.509635 O\n0.160747 0.670382 0.556522 O\n0.113860 0.170382 0.009635 O\n0.104225 0.490365 0.660747 O\n0.056644 0.891519 0.390259 O\n0.443356 0.833614 0.834875 O\n0.108481 0.609741 0.943356 O\n0.333614 0.890259 0.998739 O\n0.990365 0.886140 0.829618 O\n",
"nsites": 80,
"nelements": 3,
"elements": [
"Sr",
"Te",
"O"
],
"chemical_system": "O-Sr-Te",
"density": 4.964813874554823,
"density_atomic": 0.06146246202147306,
"volume": 1301.6074750154087,
"volume_molar": 9.798079286013717,
"formula_full": "Sr24 Te8 O48",
"formula_reduced": "Sr3TeO6",
"formula_anonymous": "AB3C6",
"energy": -518.88280573,
"energy_per_atom": -6.4860350716249995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -485.90680573,
"band_gap": 2.5149000000000004,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0324939,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:44.103000Z",
"spacegroup": 206
},
{
"id": "mp-559829",
"created_at": "2022-09-04T14:46:55.378702Z",
"structure_string": "Si48 O96\n1.0\n-10.471158 10.471158 10.471158\n10.471158 -10.471158 10.471158\n10.471158 10.471158 -10.471158\nSi O\n48 96\ndirect\n0.168114 0.154616 0.857913 Si\n0.154616 0.857913 0.168114 Si\n0.703297 0.857913 0.189799 Si\n0.513499 0.703297 0.345384 Si\n0.689799 0.831886 0.486501 Si\n0.345384 0.513499 0.703297 Si\n0.845384 0.203297 0.013499 Si\n0.203297 0.013499 0.845384 Si\n0.986501 0.331886 0.189799 Si\n0.831886 0.845384 0.142087 Si\n0.857913 0.168114 0.154616 Si\n0.845384 0.142087 0.831886 Si\n0.654616 0.486501 0.296703 Si\n0.296703 0.142087 0.810201 Si\n0.654616 0.668114 0.357913 Si\n0.986501 0.154616 0.796703 Si\n0.642087 0.796703 0.310201 Si\n0.331886 0.642087 0.345384 Si\n0.810201 0.013499 0.668114 Si\n0.513499 0.310201 0.168114 Si\n0.310201 0.168114 0.513499 Si\n0.296703 0.654616 0.486501 Si\n0.013499 0.845384 0.203297 Si\n0.331886 0.189799 0.986501 Si\n0.357913 0.203297 0.689799 Si\n0.154616 0.796703 0.986501 Si\n0.203297 0.689799 0.357913 Si\n0.689799 0.357913 0.203297 Si\n0.703297 0.345384 0.513499 Si\n0.345384 0.331886 0.642087 Si\n0.486501 0.689799 0.831886 Si\n0.189799 0.986501 0.331886 Si\n0.168114 0.513499 0.310201 Si\n0.810201 0.296703 0.142087 Si\n0.831886 0.486501 0.689799 Si\n0.857913 0.189799 0.703297 Si\n0.142087 0.831886 0.845384 Si\n0.668114 0.357913 0.654616 Si\n0.796703 0.310201 0.642087 Si\n0.357913 0.654616 0.668114 Si\n0.642087 0.345384 0.331886 Si\n0.310201 0.642087 0.796703 Si\n0.486501 0.296703 0.654616 Si\n0.796703 0.986501 0.154616 Si\n0.013499 0.668114 0.810201 Si\n0.668114 0.810201 0.013499 Si\n0.142087 0.810201 0.296703 Si\n0.189799 0.703297 0.857913 Si\n0.783706 0.452921 0.580604 O\n0.830785 0.127683 0.047079 O\n0.750000 0.964886 0.214886 O\n0.214886 0.964886 0.250000 O\n0.372317 0.669215 0.452921 O\n0.035114 0.785114 0.250000 O\n0.250000 0.035114 0.785114 O\n0.169215 0.796898 0.216294 O\n0.591605 0.750000 0.908395 O\n0.080604 0.952921 0.283706 O\n0.330785 0.547079 0.627683 O\n0.535114 0.750000 0.285114 O\n0.183210 0.841605 0.091605 O\n0.203102 0.783706 0.830785 O\n0.964886 0.250000 0.214886 O\n0.580604 0.296898 0.127683 O\n0.952921 0.283706 0.080604 O\n0.669215 0.716294 0.296898 O\n0.785114 0.250000 0.035114 O\n0.047079 0.716294 0.919396 O\n0.250000 0.091605 0.408395 O\n0.283706 0.080604 0.952921 O\n0.872317 0.419396 0.703102 O\n0.547079 0.419396 0.216294 O\n0.158395 0.750000 0.341605 O\n0.216294 0.169215 0.796898 O\n0.658395 0.316790 0.408395 O\n0.964886 0.214886 0.750000 O\n0.716294 0.919396 0.047079 O\n0.841605 0.250000 0.658395 O\n0.047079 0.830785 0.127683 O\n0.419396 0.216294 0.547079 O\n0.285114 0.535114 0.750000 O\n0.919396 0.372317 0.203102 O\n0.464886 0.714886 0.750000 O\n0.330785 0.283706 0.703102 O\n0.785114 0.035114 0.750000 O\n0.214886 0.750000 0.964886 O\n0.341605 0.683210 0.591605 O\n0.750000 0.785114 0.035114 O\n0.591605 0.341605 0.683210 O\n0.250000 0.535114 0.285114 O\n0.408395 0.658395 0.316790 O\n0.452921 0.372317 0.669215 O\n0.547079 0.627683 0.330785 O\n0.250000 0.214886 0.964886 O\n0.464886 0.250000 0.714886 O\n0.830785 0.203102 0.783706 O\n0.816790 0.158395 0.908395 O\n0.216294 0.547079 0.419396 O\n0.908395 0.816790 0.158395 O\n0.452921 0.580604 0.783706 O\n0.158395 0.908395 0.816790 O\n0.250000 0.658395 0.841605 O\n0.714886 0.750000 0.464886 O\n0.783706 0.830785 0.203102 O\n0.283706 0.703102 0.330785 O\n0.580604 0.783706 0.452921 O\n0.419396 0.703102 0.872317 O\n0.203102 0.919396 0.372317 O\n0.250000 0.714886 0.464886 O\n0.127683 0.047079 0.830785 O\n0.296898 0.669215 0.716294 O\n0.127683 0.580604 0.296898 O\n0.372317 0.203102 0.919396 O\n0.750000 0.908395 0.591605 O\n0.919396 0.047079 0.716294 O\n0.796898 0.216294 0.169215 O\n0.669215 0.452921 0.372317 O\n0.796898 0.080604 0.627683 O\n0.750000 0.341605 0.158395 O\n0.750000 0.285114 0.535114 O\n0.908395 0.591605 0.750000 O\n0.091605 0.183210 0.841605 O\n0.952921 0.169215 0.872317 O\n0.872317 0.952921 0.169215 O\n0.627683 0.330785 0.547079 O\n0.035114 0.750000 0.785114 O\n0.169215 0.872317 0.952921 O\n0.285114 0.250000 0.535114 O\n0.296898 0.127683 0.580604 O\n0.627683 0.796898 0.080604 O\n0.341605 0.158395 0.750000 O\n0.316790 0.408395 0.658395 O\n0.703102 0.872317 0.419396 O\n0.841605 0.091605 0.183210 O\n0.683210 0.591605 0.341605 O\n0.703102 0.330785 0.283706 O\n0.080604 0.627683 0.796898 O\n0.408395 0.250000 0.091605 O\n0.750000 0.464886 0.714886 O\n0.658395 0.841605 0.250000 O\n0.716294 0.296898 0.669215 O\n0.535114 0.285114 0.250000 O\n0.091605 0.408395 0.250000 O\n0.714886 0.464886 0.250000 O\n",
"nsites": 144,
"nelements": 2,
"elements": [
"Si",
"O"
],
"chemical_system": "O-Si",
"density": 1.042814859958526,
"density_atomic": 0.03135583442992674,
"volume": 4592.44675251133,
"volume_molar": 19.205806094741742,
"formula_full": "Si48 O96",
"formula_reduced": "SiO2",
"formula_anonymous": "AB2",
"energy": -1186.2140731,
"energy_per_atom": -8.237597729861111,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1120.2620731,
"band_gap": 6.106,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0026546,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:45.935000Z",
"spacegroup": 230
},
{
"id": "mp-542302",
"created_at": "2022-09-04T14:46:53.716023Z",
"structure_string": "Cu2 Bi6 Pb2 S12\n1.0\n4.041922 0.000000 0.000000\n0.000000 11.159235 0.000000\n0.000000 0.000000 11.807513\nCu Bi Pb S\n2 6 2 12\ndirect\n0.000000 0.460851 0.639242 Cu\n0.000000 0.539149 0.139242 Cu\n0.000000 0.921868 0.427212 Bi\n0.000000 0.078132 0.927212 Bi\n0.500000 0.564999 0.393674 Bi\n0.500000 0.435001 0.893674 Bi\n0.500000 0.212959 0.562209 Bi\n0.500000 0.787041 0.062209 Bi\n0.000000 0.253146 0.234258 Pb\n0.000000 0.746854 0.734258 Pb\n0.500000 0.798697 0.528732 S\n0.500000 0.201303 0.028732 S\n0.500000 0.107140 0.363585 S\n0.500000 0.892860 0.863585 S\n0.500000 0.448698 0.192982 S\n0.500000 0.551302 0.692982 S\n0.000000 0.689022 0.288530 S\n0.000000 0.310978 0.788530 S\n0.000000 0.378074 0.459097 S\n0.000000 0.621926 0.959097 S\n0.000000 0.055807 0.621430 S\n0.000000 0.944194 0.121430 S\n",
"nsites": 22,
"nelements": 4,
"elements": [
"Cu",
"Bi",
"Pb",
"S"
],
"chemical_system": "Bi-Cu-Pb-S",
"density": 6.797599370589596,
"density_atomic": 0.0413087350871269,
"volume": 532.5750099488254,
"volume_molar": 14.57837125077376,
"formula_full": "Cu2 Bi6 Pb2 S12",
"formula_reduced": "CuBi3PbS6",
"formula_anonymous": "ABC3D6",
"energy": -102.29407181,
"energy_per_atom": -4.649730536818182,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -96.25807181,
"band_gap": 0.6246999999999998,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.00083,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:44.338000Z",
"spacegroup": 26
},
{
"id": "mp-531343",
"created_at": "2022-09-04T14:46:55.381233Z",
"structure_string": "Zn12 Mo12 O32\n1.0\n5.742735 0.068871 9.767207\n2.711247 5.062893 9.767207\n0.226533 0.137511 22.659354\nZn Mo O\n12 12 32\ndirect\n0.000000 0.000000 0.000000 Zn\n0.179703 0.179703 0.089784 Zn\n0.308489 0.308489 0.154626 Zn\n0.000000 0.000000 0.500000 Zn\n0.499831 0.499831 0.249749 Zn\n0.179755 0.179755 0.589949 Zn\n0.309389 0.309389 0.654310 Zn\n0.690611 0.690611 0.345690 Zn\n0.820245 0.820245 0.410051 Zn\n0.500169 0.500169 0.750251 Zn\n0.691511 0.691511 0.845374 Zn\n0.820297 0.820297 0.910216 Zn\n0.270014 0.270014 0.353104 Mo\n0.269962 0.706057 0.135076 Mo\n0.706057 0.269962 0.135076 Mo\n0.293545 0.729530 0.364861 Mo\n0.729530 0.293545 0.364861 Mo\n0.729587 0.729587 0.146844 Mo\n0.270413 0.270413 0.853156 Mo\n0.270470 0.706455 0.635139 Mo\n0.706455 0.270470 0.635139 Mo\n0.293943 0.730038 0.864924 Mo\n0.730038 0.293943 0.864924 Mo\n0.729986 0.729986 0.646896 Mo\n0.116517 0.116517 0.058496 O\n0.106844 0.106844 0.323891 O\n0.106712 0.647703 0.053766 O\n0.647703 0.106712 0.053766 O\n0.369917 0.369917 0.185018 O\n0.116973 0.116973 0.558263 O\n0.144483 0.615676 0.307808 O\n0.615676 0.144483 0.307808 O\n0.615722 0.615722 0.072145 O\n0.384284 0.384284 0.427174 O\n0.384251 0.854537 0.192086 O\n0.854537 0.384251 0.192086 O\n0.107494 0.107494 0.823825 O\n0.107615 0.647745 0.553399 O\n0.647745 0.107615 0.553399 O\n0.629619 0.629619 0.314879 O\n0.370381 0.370381 0.685121 O\n0.352255 0.892385 0.446601 O\n0.892385 0.352255 0.446601 O\n0.892506 0.892506 0.176175 O\n0.145463 0.615749 0.807914 O\n0.615749 0.145463 0.807914 O\n0.615716 0.615716 0.572826 O\n0.384278 0.384278 0.927855 O\n0.384324 0.855517 0.692192 O\n0.855517 0.384324 0.692192 O\n0.883027 0.883027 0.441737 O\n0.630083 0.630083 0.814982 O\n0.352297 0.893288 0.946234 O\n0.893288 0.352297 0.946234 O\n0.893156 0.893156 0.676109 O\n0.883483 0.883483 0.941504 O\n",
"nsites": 56,
"nelements": 3,
"elements": [
"Zn",
"Mo",
"O"
],
"chemical_system": "Mo-O-Zn",
"density": 6.357314687910534,
"density_atomic": 0.0875732122510838,
"volume": 639.4649523582704,
"volume_molar": 6.8766927753360685,
"formula_full": "Zn12 Mo12 O32",
"formula_reduced": "Zn3Mo3O8",
"formula_anonymous": "A3B3C8",
"energy": -392.0255346,
"energy_per_atom": -7.000455975,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -331.6175346,
"band_gap": 0.4096000000000002,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 24.0013919,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:48.275000Z",
"spacegroup": 166
},
{
"id": "mp-1202343",
"created_at": "2022-09-04T14:46:52.514495Z",
"structure_string": "Cu4 Br8 O32\n1.0\n6.760533 0.000000 0.000000\n0.000000 9.235164 0.000000\n0.000000 0.000000 12.106730\nCu Br O\n4 8 32\ndirect\n0.500000 0.000000 0.500000 Cu\n0.000000 0.500000 0.500000 Cu\n0.500000 0.500000 0.000000 Cu\n0.000000 0.000000 0.000000 Cu\n0.747813 0.221194 0.350038 Br\n0.247813 0.278806 0.649962 Br\n0.252187 0.721194 0.149962 Br\n0.752187 0.778806 0.850038 Br\n0.252187 0.778806 0.649962 Br\n0.752187 0.721194 0.350038 Br\n0.747813 0.278806 0.850038 Br\n0.247813 0.221194 0.149962 Br\n0.699299 0.469862 0.089988 O\n0.199299 0.030138 0.910012 O\n0.300701 0.969862 0.410012 O\n0.800701 0.530138 0.589988 O\n0.300701 0.530138 0.910012 O\n0.800701 0.969862 0.089988 O\n0.699299 0.030138 0.589988 O\n0.199299 0.469862 0.410012 O\n0.763442 0.398620 0.372757 O\n0.263442 0.101380 0.627243 O\n0.236558 0.898620 0.127243 O\n0.736558 0.601380 0.872757 O\n0.236558 0.601380 0.627243 O\n0.736558 0.898620 0.372757 O\n0.763442 0.101380 0.872757 O\n0.263442 0.398620 0.127243 O\n0.549205 0.190427 0.449857 O\n0.049205 0.309573 0.550143 O\n0.450795 0.690427 0.050143 O\n0.950795 0.809573 0.949857 O\n0.450795 0.809573 0.550143 O\n0.950795 0.690427 0.449857 O\n0.549205 0.309573 0.949857 O\n0.049205 0.190427 0.050143 O\n0.644497 0.198096 0.228364 O\n0.144497 0.301904 0.771636 O\n0.355503 0.698096 0.271636 O\n0.855503 0.801904 0.728364 O\n0.355503 0.801904 0.771636 O\n0.855503 0.698096 0.228364 O\n0.644497 0.301904 0.728364 O\n0.144497 0.198096 0.271636 O\n",
"nsites": 44,
"nelements": 3,
"elements": [
"Cu",
"Br",
"O"
],
"chemical_system": "Br-Cu-O",
"density": 3.0874195623708034,
"density_atomic": 0.05821035800229476,
"volume": 755.8792199536969,
"volume_molar": 10.345479682091279,
"formula_full": "Cu4 Br8 O32",
"formula_reduced": "Cu(BrO4)2",
"formula_anonymous": "AB2C8",
"energy": -192.31691185,
"energy_per_atom": -4.370838905681818,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -170.33291185,
"band_gap": 0.4316,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 12.0084517,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:40.533000Z",
"spacegroup": 61
},
{
"id": "mp-1112118",
"created_at": "2022-09-04T14:46:52.046353Z",
"structure_string": "Cs2 Rb1 Sm1 Cl6\n1.0\n0.000000 5.845822 5.845822\n5.845822 0.000000 5.845822\n5.845822 5.845822 0.000000\nCs Rb Sm 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 Rb\n0.000000 0.000000 0.000000 Sm\n0.768996 0.231004 0.231004 Cl\n0.231004 0.231004 0.768996 Cl\n0.231004 0.768996 0.768996 Cl\n0.231004 0.768996 0.231004 Cl\n0.768996 0.231004 0.768996 Cl\n0.768996 0.768996 0.231004 Cl\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Cs",
"Rb",
"Sm",
"Cl"
],
"chemical_system": "Cl-Cs-Rb-Sm",
"density": 2.9689129525753715,
"density_atomic": 0.02502840893865321,
"volume": 399.5459729186487,
"volume_molar": 24.061220890072505,
"formula_full": "Cs2 Rb1 Sm1 Cl6",
"formula_reduced": "Cs2RbSmCl6",
"formula_anonymous": "ABC2D6",
"energy": -43.47346903,
"energy_per_atom": -4.347346903,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -39.78946903,
"band_gap": 4.8937,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0011187,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:44.466000Z",
"spacegroup": 225
},
{
"id": "mp-643829",
"created_at": "2022-09-04T14:46:54.530150Z",
"structure_string": "Al4 Si4 H4 O16\n1.0\n4.407307 0.000000 0.000000\n0.000000 7.073605 0.000000\n0.000000 5.961592 7.123331\nAl Si H O\n4 4 4 16\ndirect\n0.473062 0.640893 0.564306 Al\n0.026938 0.640893 0.064306 Al\n0.526938 0.359107 0.435694 Al\n0.973062 0.359107 0.935694 Al\n0.477003 0.906389 0.180476 Si\n0.022997 0.906389 0.680476 Si\n0.522997 0.093611 0.819524 Si\n0.977003 0.093611 0.319524 Si\n0.966316 0.638248 0.312752 H\n0.533684 0.638248 0.812752 H\n0.033684 0.361752 0.687248 H\n0.466316 0.361752 0.187248 H\n0.295564 0.107487 0.653137 O\n0.204436 0.107487 0.153137 O\n0.704436 0.892513 0.346863 O\n0.795564 0.892513 0.846863 O\n0.309421 0.874396 0.020393 O\n0.190579 0.874396 0.520393 O\n0.690579 0.125604 0.979607 O\n0.809421 0.125604 0.479607 O\n0.305086 0.637968 0.375570 O\n0.194914 0.637968 0.875570 O\n0.694914 0.362032 0.624430 O\n0.805086 0.362032 0.124430 O\n0.296608 0.369848 0.257940 O\n0.203392 0.369848 0.757940 O\n0.703392 0.630152 0.742060 O\n0.796608 0.630152 0.242060 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Al",
"Si",
"H",
"O"
],
"chemical_system": "Al-H-O-Si",
"density": 3.591333140608316,
"density_atomic": 0.12608423808255842,
"volume": 222.0737534351117,
"volume_molar": 4.776283579599201,
"formula_full": "Al4 Si4 H4 O16",
"formula_reduced": "AlSiHO4",
"formula_anonymous": "ABCD4",
"energy": -208.6230776,
"energy_per_atom": -7.4508242,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -197.6310776,
"band_gap": 5.571899999999999,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0001172,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:46.033000Z",
"spacegroup": 14
},
{
"id": "mp-23779",
"created_at": "2022-09-04T14:46:56.493992Z",
"structure_string": "K6 H2 S4 O16\n1.0\n2.888431 7.505523 0.000000\n-2.888431 7.505523 0.000000\n0.000000 2.212802 9.698979\nK H S O\n6 2 4 16\ndirect\n0.752923 0.247077 0.250000 K\n0.247077 0.752923 0.750000 K\n0.036953 0.578014 0.152303 K\n0.421986 0.963047 0.347697 K\n0.963047 0.421986 0.847697 K\n0.578014 0.036953 0.652303 K\n0.500000 0.500000 0.500000 H\n0.500000 0.500000 0.000000 H\n0.839525 0.392229 0.537017 S\n0.607771 0.160475 0.962983 S\n0.160475 0.607771 0.462983 S\n0.392229 0.839525 0.037017 S\n0.676430 0.632075 0.596833 O\n0.367925 0.323570 0.903167 O\n0.323570 0.367925 0.403167 O\n0.632075 0.676430 0.096833 O\n0.068537 0.185537 0.608508 O\n0.814463 0.931463 0.891492 O\n0.931463 0.814463 0.391492 O\n0.185537 0.068537 0.108508 O\n0.331691 0.690720 0.058249 O\n0.309280 0.668309 0.441751 O\n0.668309 0.309280 0.941751 O\n0.690720 0.331691 0.558249 O\n0.412881 0.892327 0.886002 O\n0.107673 0.587119 0.613998 O\n0.587119 0.107673 0.113998 O\n0.892327 0.412881 0.386002 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"K",
"H",
"S",
"O"
],
"chemical_system": "H-K-O-S",
"density": 2.4515517415282524,
"density_atomic": 0.06658234076474391,
"volume": 420.5319260092206,
"volume_molar": 9.044651616076541,
"formula_full": "K6 H2 S4 O16",
"formula_reduced": "K3H(SO4)2",
"formula_anonymous": "AB2C3D8",
"energy": -168.39237470999998,
"energy_per_atom": -6.014013382499999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -157.40037471,
"band_gap": 5.4133,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0005508,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:49.985000Z",
"spacegroup": 15
},
{
"id": "mp-765596",
"created_at": "2022-09-04T14:46:37.340692Z",
"structure_string": "Li4 V8 O20 F4\n1.0\n4.986330 0.000000 0.000000\n0.000000 5.636659 0.000000\n0.000000 0.000000 14.068150\nLi V O F\n4 8 20 4\ndirect\n0.500000 0.950194 0.000000 Li\n0.000000 0.570748 0.000000 Li\n0.000000 0.049806 0.500000 Li\n0.500000 0.429252 0.500000 Li\n0.479674 0.392346 0.827698 V\n0.945287 0.065117 0.842854 V\n0.445287 0.934883 0.657146 V\n0.979674 0.607654 0.672302 V\n0.554713 0.934883 0.342854 V\n0.020326 0.607654 0.327698 V\n0.054713 0.065117 0.157146 V\n0.520326 0.392346 0.172302 V\n0.812815 0.866471 0.915722 O\n0.755971 0.342358 0.900229 O\n0.247293 0.137926 0.896316 O\n0.094654 0.393570 0.750259 O\n0.588075 0.120780 0.757288 O\n0.088075 0.879220 0.742712 O\n0.594654 0.606430 0.749741 O\n0.747293 0.862074 0.603684 O\n0.255971 0.657642 0.599771 O\n0.312815 0.133529 0.584278 O\n0.687185 0.133529 0.415722 O\n0.252707 0.862074 0.396316 O\n0.744029 0.657642 0.400229 O\n0.911925 0.879220 0.257288 O\n0.405346 0.606430 0.250259 O\n0.411925 0.120780 0.242712 O\n0.905346 0.393570 0.249741 O\n0.752707 0.137926 0.103684 O\n0.244029 0.342358 0.099771 O\n0.187185 0.866471 0.084278 O\n0.301768 0.594458 0.911534 F\n0.801768 0.405542 0.588466 F\n0.198232 0.405542 0.411534 F\n0.698232 0.594458 0.088466 F\n",
"nsites": 36,
"nelements": 4,
"elements": [
"Li",
"V",
"O",
"F"
],
"chemical_system": "F-Li-O-V",
"density": 3.4910447230976467,
"density_atomic": 0.09104639011057024,
"volume": 395.40282658412065,
"volume_molar": 6.614365218309569,
"formula_full": "Li4 V8 O20 F4",
"formula_reduced": "LiV2O5F",
"formula_anonymous": "ABC2D5",
"energy": -274.65536471,
"energy_per_atom": -7.629315686388889,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -245.46736471,
"band_gap": 2.1494,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 3e-07,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:41.662000Z",
"spacegroup": 18
},
{
"id": "mp-1246253",
"created_at": "2022-09-04T14:46:52.544303Z",
"structure_string": "Y16 Ga16 N32\n1.0\n5.102350 0.000000 0.000000\n0.000000 10.154944 0.000000\n0.000000 0.000000 16.606637\nY Ga N\n16 16 32\ndirect\n0.738808 0.995835 0.436972 Y\n0.238808 0.504165 0.563028 Y\n0.261192 0.495835 0.063028 Y\n0.761192 0.004165 0.936972 Y\n0.261192 0.004165 0.563028 Y\n0.761192 0.495835 0.436972 Y\n0.738808 0.504165 0.936972 Y\n0.238808 0.995835 0.063028 Y\n0.782292 0.253794 0.312065 Y\n0.282292 0.246206 0.687935 Y\n0.217708 0.753794 0.187935 Y\n0.717708 0.746206 0.812065 Y\n0.217708 0.746206 0.687935 Y\n0.717708 0.753794 0.312065 Y\n0.782292 0.246206 0.812065 Y\n0.282292 0.253794 0.187935 Y\n0.700197 0.021507 0.187491 Ga\n0.200197 0.478493 0.812509 Ga\n0.299803 0.521507 0.312509 Ga\n0.799803 0.978493 0.687491 Ga\n0.299803 0.978493 0.812509 Ga\n0.799803 0.521507 0.187491 Ga\n0.700197 0.478493 0.687491 Ga\n0.200197 0.021507 0.312509 Ga\n0.802845 0.274616 0.062328 Ga\n0.302845 0.225384 0.937672 Ga\n0.197155 0.774616 0.437672 Ga\n0.697155 0.725384 0.562328 Ga\n0.197155 0.725384 0.937672 Ga\n0.697155 0.774616 0.062328 Ga\n0.802845 0.225384 0.562328 Ga\n0.302845 0.274616 0.437672 Ga\n0.688774 0.488241 0.300353 N\n0.188774 0.011759 0.699647 N\n0.311226 0.988241 0.199647 N\n0.811226 0.511759 0.800353 N\n0.311226 0.511759 0.699647 N\n0.811226 0.988241 0.300353 N\n0.688774 0.011759 0.800353 N\n0.188774 0.488241 0.199647 N\n0.693566 0.257679 0.448451 N\n0.193566 0.242321 0.551549 N\n0.306434 0.757679 0.051549 N\n0.806434 0.742321 0.948451 N\n0.306434 0.742321 0.551549 N\n0.806434 0.757679 0.448451 N\n0.693566 0.242321 0.948451 N\n0.193566 0.257679 0.051549 N\n0.727341 0.468970 0.074386 N\n0.227341 0.031030 0.925614 N\n0.272659 0.968970 0.425614 N\n0.772659 0.531030 0.574386 N\n0.272659 0.531030 0.925614 N\n0.772659 0.968970 0.074386 N\n0.727341 0.031030 0.574386 N\n0.227341 0.468970 0.425614 N\n0.738225 0.217994 0.175634 N\n0.238225 0.282006 0.824366 N\n0.261775 0.717994 0.324366 N\n0.761775 0.782006 0.675634 N\n0.261775 0.782006 0.824366 N\n0.761775 0.717994 0.175634 N\n0.738225 0.282006 0.675634 N\n0.238225 0.217994 0.324366 N\n",
"nsites": 64,
"nelements": 3,
"elements": [
"Y",
"Ga",
"N"
],
"chemical_system": "Ga-N-Y",
"density": 5.763012610300642,
"density_atomic": 0.07437902865589978,
"volume": 860.4575934445668,
"volume_molar": 8.096557415209428,
"formula_full": "Y16 Ga16 N32",
"formula_reduced": "YGaN2",
"formula_anonymous": "ABC2",
"energy": -483.85414298,
"energy_per_atom": -7.5602209840625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -472.30214298,
"band_gap": 1.7877,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0008741,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:43.632000Z",
"spacegroup": 61
}
]
}