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_theoretical&page=25",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=is_theoretical&page=23",
"results": [
{
"id": "mp-1192816",
"created_at": "2022-09-04T14:48:01.563536Z",
"structure_string": "Cs12 Sb4 Se12\n1.0\n10.872734 0.000000 0.000000\n0.000000 10.872734 0.000000\n0.000000 0.000000 10.872734\nCs Sb Se\n12 4 12\ndirect\n0.186562 0.686562 0.813438 Cs\n0.686562 0.813438 0.186562 Cs\n0.813438 0.186562 0.686562 Cs\n0.313438 0.313438 0.313438 Cs\n0.925232 0.425232 0.074768 Cs\n0.425232 0.074768 0.925232 Cs\n0.074768 0.925232 0.425232 Cs\n0.574768 0.574768 0.574768 Cs\n0.689616 0.189616 0.310384 Cs\n0.189616 0.310384 0.689616 Cs\n0.310384 0.689616 0.189616 Cs\n0.810384 0.810384 0.810384 Cs\n0.475038 0.975038 0.524962 Sb\n0.975038 0.524962 0.475038 Sb\n0.524962 0.475038 0.975038 Sb\n0.024962 0.024962 0.024962 Sb\n0.006990 0.797213 0.095766 Se\n0.904234 0.506990 0.702787 Se\n0.297213 0.404234 0.993010 Se\n0.506990 0.702787 0.904234 Se\n0.404234 0.993010 0.297213 Se\n0.797213 0.095766 0.006990 Se\n0.993010 0.297213 0.404234 Se\n0.095766 0.006990 0.797213 Se\n0.702787 0.904234 0.506990 Se\n0.493010 0.202787 0.595766 Se\n0.595766 0.493010 0.202787 Se\n0.202787 0.595766 0.493010 Se\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Cs",
"Sb",
"Se"
],
"chemical_system": "Cs-Sb-Se",
"density": 3.9137499360129406,
"density_atomic": 0.02178420632692809,
"volume": 1285.334869666029,
"volume_molar": 27.644526817375286,
"formula_full": "Cs12 Sb4 Se12",
"formula_reduced": "Cs3SbSe3",
"formula_anonymous": "AB3C3",
"energy": -101.94865551,
"energy_per_atom": -3.6410234110714286,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -96.28465551,
"band_gap": 2.2748,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0001729,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:31.267000Z",
"spacegroup": 198
},
{
"id": "mp-1195326",
"created_at": "2022-09-04T14:48:01.589324Z",
"structure_string": "H12 C4 S4 N4 O4 F8\n1.0\n4.001720 6.160161 0.000000\n-4.001720 6.160161 0.000000\n0.000000 1.207974 11.342423\nH C S N O F\n12 4 4 4 4 8\ndirect\n0.666066 0.487808 0.836395 H\n0.512192 0.333934 0.663605 H\n0.333934 0.512192 0.163605 H\n0.487808 0.666066 0.336395 H\n0.552869 0.677751 0.938836 H\n0.322249 0.447131 0.561164 H\n0.447131 0.322249 0.061164 H\n0.677751 0.552869 0.438836 H\n0.562864 0.744325 0.784024 H\n0.255675 0.437136 0.715976 H\n0.437136 0.255675 0.215976 H\n0.744325 0.562864 0.284024 H\n0.642923 0.639613 0.855449 C\n0.360387 0.357077 0.644551 C\n0.357077 0.360387 0.144551 C\n0.639613 0.642923 0.355449 C\n0.884816 0.795293 0.911981 S\n0.204707 0.115184 0.588019 S\n0.115184 0.204707 0.088019 S\n0.795293 0.884816 0.411981 S\n0.841214 0.639625 0.862816 N\n0.360375 0.158786 0.637184 N\n0.158786 0.360375 0.137184 N\n0.639625 0.841214 0.362816 N\n0.084850 0.776469 0.916330 O\n0.223531 0.915150 0.583670 O\n0.915150 0.223531 0.083670 O\n0.776469 0.084850 0.416330 O\n0.777028 0.852665 0.040578 F\n0.147335 0.222972 0.459422 F\n0.222972 0.147335 0.959422 F\n0.852665 0.777028 0.540578 F\n0.758785 0.015819 0.855103 F\n0.984181 0.241215 0.644897 F\n0.241215 0.984181 0.144897 F\n0.015819 0.758785 0.355103 F\n",
"nsites": 36,
"nelements": 6,
"elements": [
"H",
"C",
"S",
"N",
"O",
"F"
],
"chemical_system": "C-F-H-N-O-S",
"density": 1.3671588293654504,
"density_atomic": 0.06437658053666113,
"volume": 559.2095712430507,
"volume_molar": 9.3545520899025,
"formula_full": "H12 C4 S4 N4 O4 F8",
"formula_reduced": "H3CSNOF2",
"formula_anonymous": "ABCDE2F3",
"energy": -192.50617502,
"energy_per_atom": -5.347393750555556,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -184.61817502,
"band_gap": 4.8222,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 6.4e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:25.327000Z",
"spacegroup": 15
},
{
"id": "mp-560038",
"created_at": "2022-09-04T14:48:00.519674Z",
"structure_string": "Mn6 B14 I2 O26\n1.0\n0.000000 6.222034 6.222034\n6.222034 0.000000 6.222034\n6.222034 6.222034 0.000000\nMn B I O\n6 14 2 26\ndirect\n0.500000 0.000000 0.000000 Mn\n0.500000 0.500000 0.000000 Mn\n0.000000 0.500000 0.000000 Mn\n0.000000 0.500000 0.500000 Mn\n0.000000 0.000000 0.500000 Mn\n0.500000 0.000000 0.500000 Mn\n0.079603 0.079603 0.761191 B\n0.761191 0.079603 0.079603 B\n0.261191 0.579603 0.579603 B\n0.579603 0.579603 0.261191 B\n0.250000 0.250000 0.750000 B\n0.250000 0.750000 0.250000 B\n0.750000 0.250000 0.750000 B\n0.579603 0.579603 0.579603 B\n0.750000 0.250000 0.250000 B\n0.750000 0.750000 0.250000 B\n0.579603 0.261191 0.579603 B\n0.079603 0.761191 0.079603 B\n0.079603 0.079603 0.079603 B\n0.250000 0.750000 0.750000 B\n0.250000 0.250000 0.250000 I\n0.750000 0.750000 0.750000 I\n0.703759 0.250575 0.936274 O\n0.500000 0.500000 0.500000 O\n0.936274 0.109391 0.703759 O\n0.436274 0.750575 0.203759 O\n0.936274 0.250575 0.109391 O\n0.000000 0.000000 0.000000 O\n0.609391 0.436274 0.203759 O\n0.203759 0.750575 0.609391 O\n0.203759 0.436274 0.750575 O\n0.250575 0.703759 0.109391 O\n0.609391 0.203759 0.750575 O\n0.436274 0.203759 0.609391 O\n0.936274 0.703759 0.250575 O\n0.109391 0.250575 0.703759 O\n0.750575 0.436274 0.609391 O\n0.203759 0.609391 0.436274 O\n0.750575 0.203759 0.436274 O\n0.703759 0.936274 0.109391 O\n0.436274 0.609391 0.750575 O\n0.750575 0.609391 0.203759 O\n0.703759 0.109391 0.250575 O\n0.250575 0.109391 0.936274 O\n0.609391 0.750575 0.436274 O\n0.109391 0.703759 0.936274 O\n0.250575 0.936274 0.703759 O\n0.109391 0.936274 0.250575 O\n",
"nsites": 48,
"nelements": 4,
"elements": [
"Mn",
"B",
"I",
"O"
],
"chemical_system": "B-I-Mn-O",
"density": 3.966547054569432,
"density_atomic": 0.09963549937400035,
"volume": 481.75600364909184,
"volume_molar": 6.044171804062302,
"formula_full": "Mn6 B14 I2 O26",
"formula_reduced": "Mn3B7IO13",
"formula_anonymous": "AB3C7D13",
"energy": -404.85603101999993,
"energy_per_atom": -8.43450064625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -376.22803102,
"band_gap": 3.6928,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 29.9971552,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:27.004000Z",
"spacegroup": 219
},
{
"id": "mp-28904",
"created_at": "2022-09-04T14:48:01.987605Z",
"structure_string": "Na4 Te8 O18\n1.0\n7.006831 -0.062277 -0.058723\n2.583771 6.546292 2.577505\n-0.109550 -0.068556 10.774078\nNa Te O\n4 8 18\ndirect\n0.017217 0.179005 0.365847 Na\n0.982783 0.820995 0.634153 Na\n0.520404 0.219043 0.514343 Na\n0.479596 0.780957 0.485657 Na\n0.976844 0.322938 0.671107 Te\n0.023156 0.677062 0.328893 Te\n0.475161 0.210483 0.198670 Te\n0.524839 0.789517 0.801330 Te\n0.540531 0.629747 0.218503 Te\n0.459469 0.370253 0.781497 Te\n0.992040 0.286896 0.005762 Te\n0.007960 0.713104 0.994238 Te\n0.040461 0.156215 0.859604 O\n0.959539 0.843785 0.140396 O\n0.964971 0.875291 0.402576 O\n0.035029 0.124709 0.597424 O\n0.281836 0.144350 0.092268 O\n0.718164 0.855650 0.907732 O\n0.660132 0.332336 0.664938 O\n0.339868 0.667664 0.335062 O\n0.939167 0.493606 0.115471 O\n0.060833 0.506394 0.884529 O\n0.359575 0.143965 0.353751 O\n0.640425 0.856035 0.646249 O\n0.333159 0.503103 0.116395 O\n0.666841 0.496897 0.883605 O\n0.340237 0.659634 0.697977 O\n0.659763 0.340366 0.302023 O\n0.717798 0.682634 0.335473 O\n0.282202 0.317366 0.664527 O\n",
"nsites": 30,
"nelements": 3,
"elements": [
"Na",
"Te",
"O"
],
"chemical_system": "Na-O-Te",
"density": 4.6786508723805715,
"density_atomic": 0.06034380607207921,
"volume": 497.1512728939525,
"volume_molar": 9.979716481268516,
"formula_full": "Na4 Te8 O18",
"formula_reduced": "Na2Te4O9",
"formula_anonymous": "A2B4C9",
"energy": -169.20504986,
"energy_per_atom": -5.640168328666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -156.83904986,
"band_gap": 3.1514,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0016331,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:27.060000Z",
"spacegroup": 2
},
{
"id": "mp-23961",
"created_at": "2022-09-04T14:48:01.598439Z",
"structure_string": "Na12 As4 H72 Se16 O36\n1.0\n12.224363 0.000000 0.000000\n0.000000 12.224363 0.000000\n0.000000 0.000000 12.224363\nNa As H Se O\n12 4 72 16 36\ndirect\n0.399807 0.100193 0.899807 Na\n0.100193 0.899807 0.399807 Na\n0.899807 0.399807 0.100193 Na\n0.600193 0.600193 0.600193 Na\n0.550612 0.949388 0.050612 Na\n0.949388 0.050612 0.550612 Na\n0.050612 0.550612 0.949388 Na\n0.291774 0.291774 0.291774 Na\n0.449388 0.449388 0.449388 Na\n0.791774 0.208226 0.708226 Na\n0.208226 0.708226 0.791774 Na\n0.708226 0.791774 0.208226 Na\n0.460723 0.960723 0.539277 As\n0.539277 0.460723 0.960723 As\n0.960723 0.539277 0.460723 As\n0.039277 0.039277 0.039277 As\n0.435784 0.693241 0.877693 H\n0.935784 0.806759 0.122307 H\n0.564216 0.193241 0.622307 H\n0.806759 0.122307 0.935784 H\n0.622307 0.564216 0.193241 H\n0.122307 0.935784 0.806759 H\n0.693241 0.877693 0.435784 H\n0.877693 0.435784 0.693241 H\n0.193241 0.622307 0.564216 H\n0.306759 0.377693 0.064216 H\n0.377693 0.064216 0.306759 H\n0.064216 0.306759 0.377693 H\n0.448741 0.773275 0.777509 H\n0.948741 0.726725 0.222491 H\n0.551259 0.273275 0.722491 H\n0.726725 0.222491 0.948741 H\n0.722491 0.551259 0.273275 H\n0.222491 0.948741 0.726725 H\n0.773275 0.777509 0.448741 H\n0.777509 0.448741 0.773275 H\n0.273275 0.722491 0.551259 H\n0.226725 0.277509 0.051259 H\n0.277509 0.051259 0.226725 H\n0.051259 0.226725 0.277509 H\n0.328779 0.240261 0.535968 H\n0.828779 0.259739 0.464032 H\n0.671221 0.740261 0.964032 H\n0.259739 0.464032 0.828779 H\n0.964032 0.671221 0.740261 H\n0.464032 0.828779 0.259739 H\n0.240261 0.535968 0.328779 H\n0.535968 0.328779 0.240261 H\n0.740261 0.964032 0.671221 H\n0.759739 0.035968 0.171221 H\n0.194562 0.082625 0.516756 H\n0.035968 0.171221 0.759739 H\n0.248393 0.339426 0.516999 H\n0.748393 0.160574 0.483001 H\n0.751607 0.839426 0.983001 H\n0.160574 0.483001 0.748393 H\n0.983001 0.751607 0.839426 H\n0.483001 0.748393 0.160574 H\n0.339426 0.516999 0.248393 H\n0.516999 0.248393 0.339426 H\n0.839426 0.983001 0.751607 H\n0.660574 0.016999 0.251607 H\n0.016999 0.251607 0.660574 H\n0.251607 0.660574 0.016999 H\n0.578100 0.627772 0.358016 H\n0.078100 0.872228 0.641984 H\n0.421900 0.127772 0.141984 H\n0.872228 0.641984 0.078100 H\n0.141984 0.421900 0.127772 H\n0.641984 0.078100 0.872228 H\n0.627772 0.358016 0.578100 H\n0.358016 0.578100 0.627772 H\n0.127772 0.141984 0.421900 H\n0.372228 0.858016 0.921900 H\n0.858016 0.921900 0.372228 H\n0.921900 0.372228 0.858016 H\n0.483244 0.694562 0.417375 H\n0.983244 0.805438 0.582625 H\n0.516756 0.194562 0.082625 H\n0.805438 0.582625 0.983244 H\n0.082625 0.516756 0.194562 H\n0.582625 0.983244 0.805438 H\n0.694562 0.417375 0.483244 H\n0.417375 0.483244 0.694562 H\n0.016756 0.305438 0.917375 H\n0.917375 0.016756 0.305438 H\n0.305438 0.917375 0.016756 H\n0.171221 0.759739 0.035968 H\n0.653200 0.574818 0.854630 Se\n0.574818 0.854630 0.653200 Se\n0.846800 0.425182 0.354630 Se\n0.425182 0.354630 0.846800 Se\n0.346800 0.074818 0.645370 Se\n0.153200 0.925182 0.145370 Se\n0.925182 0.145370 0.153200 Se\n0.145370 0.153200 0.925182 Se\n0.072248 0.427752 0.572248 Se\n0.427752 0.572248 0.072248 Se\n0.572248 0.072248 0.427752 Se\n0.927752 0.927752 0.927752 Se\n0.645370 0.346800 0.074818 Se\n0.854630 0.653200 0.574818 Se\n0.354630 0.846800 0.425182 Se\n0.074818 0.645370 0.346800 Se\n0.395965 0.747425 0.833718 O\n0.895965 0.752575 0.166282 O\n0.604035 0.247425 0.666282 O\n0.752575 0.166282 0.895965 O\n0.666282 0.604035 0.247425 O\n0.166282 0.895965 0.752575 O\n0.747425 0.833718 0.395965 O\n0.833718 0.395965 0.747425 O\n0.247425 0.666282 0.604035 O\n0.252575 0.333718 0.104035 O\n0.333718 0.104035 0.252575 O\n0.104035 0.252575 0.333718 O\n0.316510 0.305769 0.490040 O\n0.816510 0.194231 0.509960 O\n0.683490 0.805769 0.009960 O\n0.194231 0.509960 0.816510 O\n0.009960 0.683490 0.805769 O\n0.509960 0.816510 0.194231 O\n0.305769 0.490040 0.316510 O\n0.490040 0.316510 0.305769 O\n0.805769 0.009960 0.683490 O\n0.694231 0.990040 0.183490 O\n0.990040 0.183490 0.694231 O\n0.183490 0.694231 0.990040 O\n0.529215 0.628466 0.423004 O\n0.029215 0.871534 0.576996 O\n0.470785 0.128466 0.076996 O\n0.871534 0.576996 0.029215 O\n0.076996 0.470785 0.128466 O\n0.576996 0.029215 0.871534 O\n0.628466 0.423004 0.529215 O\n0.423004 0.529215 0.628466 O\n0.128466 0.076996 0.470785 O\n0.371534 0.923004 0.970785 O\n0.923004 0.970785 0.371534 O\n0.970785 0.371534 0.923004 O\n",
"nsites": 140,
"nelements": 5,
"elements": [
"Na",
"As",
"H",
"Se",
"O"
],
"chemical_system": "As-H-Na-O-Se",
"density": 2.2611474513098626,
"density_atomic": 0.07663891056532879,
"volume": 1826.7483053619446,
"volume_molar": 7.857811019986496,
"formula_full": "Na12 As4 H72 Se16 O36",
"formula_reduced": "Na3AsH18Se4O9",
"formula_anonymous": "AB3C4D9E18",
"energy": -679.90399364,
"energy_per_atom": -4.856457097428571,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -647.61999364,
"band_gap": 1.329,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0058389,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:21.188000Z",
"spacegroup": 198
},
{
"id": "mp-1204881",
"created_at": "2022-09-04T14:48:01.931118Z",
"structure_string": "Cs2 Mn2 Ga4 P6 H8 O28\n1.0\n5.245322 6.878177 0.000000\n-5.245322 6.878177 0.000000\n0.000000 2.902167 8.516314\nCs Mn Ga P H O\n2 2 4 6 8 28\ndirect\n0.639763 0.360237 0.750000 Cs\n0.360237 0.639763 0.250000 Cs\n0.720353 0.279647 0.250000 Mn\n0.279647 0.720353 0.750000 Mn\n0.097229 0.246356 0.426369 Ga\n0.753644 0.902771 0.073631 Ga\n0.902771 0.753644 0.573631 Ga\n0.246356 0.097229 0.926369 Ga\n0.420385 0.162526 0.172545 P\n0.837474 0.579615 0.327455 P\n0.579615 0.837474 0.827455 P\n0.162526 0.420385 0.672545 P\n0.003528 0.996472 0.750000 P\n0.996472 0.003528 0.250000 P\n0.461753 0.217448 0.502637 H\n0.782552 0.538247 0.997363 H\n0.538247 0.782552 0.497363 H\n0.217448 0.461753 0.002637 H\n0.610184 0.072982 0.550829 H\n0.927018 0.389816 0.949171 H\n0.389816 0.927018 0.449171 H\n0.072982 0.610184 0.050829 H\n0.223970 0.324003 0.536623 O\n0.675997 0.776030 0.963377 O\n0.776030 0.675997 0.463377 O\n0.324003 0.223970 0.036623 O\n0.298334 0.122363 0.334112 O\n0.877637 0.701666 0.165888 O\n0.701666 0.877637 0.665888 O\n0.122363 0.298334 0.834112 O\n0.007662 0.463237 0.338953 O\n0.536763 0.992338 0.161047 O\n0.992338 0.536763 0.661047 O\n0.463237 0.007662 0.838953 O\n0.973639 0.146292 0.615405 O\n0.853708 0.026361 0.884595 O\n0.026361 0.853708 0.384595 O\n0.146292 0.973639 0.115405 O\n0.974773 0.167779 0.302721 O\n0.832221 0.025227 0.197279 O\n0.025227 0.832221 0.697279 O\n0.167779 0.974773 0.802721 O\n0.705147 0.492049 0.329722 O\n0.507951 0.294853 0.170278 O\n0.294853 0.507951 0.670278 O\n0.492049 0.705147 0.829722 O\n0.581849 0.185442 0.489493 O\n0.814558 0.418151 0.010507 O\n0.418151 0.814558 0.510507 O\n0.185442 0.581849 0.989493 O\n",
"nsites": 50,
"nelements": 6,
"elements": [
"Cs",
"Mn",
"Ga",
"P",
"H",
"O"
],
"chemical_system": "Cs-Ga-H-Mn-O-P",
"density": 3.503352459058761,
"density_atomic": 0.08136597662555373,
"volume": 614.5074645892844,
"volume_molar": 7.401300899654773,
"formula_full": "Cs2 Mn2 Ga4 P6 H8 O28",
"formula_reduced": "CsMnGa2P3(H2O7)2",
"formula_anonymous": "ABC2D3E4F14",
"energy": -344.69280323,
"energy_per_atom": -6.8938560645999996,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -322.12080323,
"band_gap": 3.3475,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 10.0009177,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:18.476000Z",
"spacegroup": 15
},
{
"id": "mp-1188851",
"created_at": "2022-09-04T14:48:00.940760Z",
"structure_string": "Ho10 Bi2 Au4\n1.0\n-4.073588 4.073588 6.514475\n4.073588 -4.073588 6.514475\n4.073588 4.073588 -6.514475\nHo Bi Au\n10 2 4\ndirect\n0.000000 0.000000 0.000000 Ho\n0.500000 0.500000 0.000000 Ho\n0.014723 0.514723 0.809634 Ho\n0.705089 0.205089 0.190366 Ho\n0.514723 0.705089 0.500000 Ho\n0.205089 0.014723 0.500000 Ho\n0.985277 0.485277 0.190366 Ho\n0.294911 0.794911 0.809634 Ho\n0.485277 0.294911 0.500000 Ho\n0.794911 0.985277 0.500000 Ho\n0.750000 0.750000 0.000000 Bi\n0.250000 0.250000 0.000000 Bi\n0.637866 0.137866 0.775731 Au\n0.362134 0.862134 0.224269 Au\n0.137866 0.362134 0.500000 Au\n0.862134 0.637866 0.500000 Au\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Ho",
"Bi",
"Au"
],
"chemical_system": "Au-Bi-Ho",
"density": 10.964312584374637,
"density_atomic": 0.03700209930038878,
"volume": 432.40789853866175,
"volume_molar": 16.27513269209762,
"formula_full": "Ho10 Bi2 Au4",
"formula_reduced": "Ho5BiAu2",
"formula_anonymous": "AB2C5",
"energy": -77.78661281,
"energy_per_atom": -4.861663300625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -77.78661281,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0007197,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:26.825000Z",
"spacegroup": 140
},
{
"id": "mp-30126",
"created_at": "2022-09-04T14:48:01.742168Z",
"structure_string": "Ba2 B4 S8\n1.0\n7.995532 3.412317 0.000000\n-7.995532 3.412317 0.000000\n0.000000 2.055083 5.711270\nBa B S\n2 4 8\ndirect\n0.892383 0.199010 0.043879 Ba\n0.199010 0.892383 0.543879 Ba\n0.458388 0.495945 0.439093 B\n0.495945 0.458388 0.939093 B\n0.863788 0.599714 0.127194 B\n0.599714 0.863788 0.627194 B\n0.290507 0.313029 0.251565 S\n0.705094 0.437776 0.939788 S\n0.705268 0.134048 0.581593 S\n0.134048 0.705268 0.081593 S\n0.777737 0.678114 0.334809 S\n0.678114 0.777737 0.834809 S\n0.437776 0.705094 0.439788 S\n0.313029 0.290507 0.751565 S\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Ba",
"B",
"S"
],
"chemical_system": "B-Ba-S",
"density": 3.0606785146210234,
"density_atomic": 0.04492298566468188,
"volume": 311.6444687025043,
"volume_molar": 13.405477554299253,
"formula_full": "Ba2 B4 S8",
"formula_reduced": "Ba(BS2)2",
"formula_anonymous": "AB2C4",
"energy": -81.48299021,
"energy_per_atom": -5.820213586428571,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -77.45899021,
"band_gap": 2.7453000000000003,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 3.73e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:32.032000Z",
"spacegroup": 9
},
{
"id": "mp-23506",
"created_at": "2022-09-04T14:48:02.069930Z",
"structure_string": "V2 Bi2 O8\n1.0\n5.873863 3.668951 0.000000\n-5.873863 3.668951 0.000000\n0.000000 3.653141 3.668859\nV Bi O\n2 2 8\ndirect\n0.127274 0.872726 0.250000 V\n0.872726 0.127274 0.750000 V\n0.626882 0.373118 0.250000 Bi\n0.373118 0.626882 0.750000 Bi\n0.200829 0.296293 0.362260 O\n0.703707 0.799171 0.137740 O\n0.799171 0.703707 0.637740 O\n0.296293 0.200829 0.862260 O\n0.650469 0.061624 0.640587 O\n0.938376 0.349531 0.859413 O\n0.349531 0.938376 0.359413 O\n0.061624 0.650469 0.140587 O\n",
"nsites": 12,
"nelements": 3,
"elements": [
"V",
"Bi",
"O"
],
"chemical_system": "Bi-O-V",
"density": 6.802827282593934,
"density_atomic": 0.07588474940700976,
"volume": 158.13454078417917,
"volume_molar": 7.935903863502397,
"formula_full": "V2 Bi2 O8",
"formula_reduced": "VBiO4",
"formula_anonymous": "ABC4",
"energy": -91.14779326,
"energy_per_atom": -7.595649438333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -82.25179326,
"band_gap": 2.2564,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0007671,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:19.669000Z",
"spacegroup": 15
},
{
"id": "mp-570199",
"created_at": "2022-09-04T14:48:09.679858Z",
"structure_string": "Ti3 Pd5\n1.0\n3.310278 0.000000 0.000000\n0.000000 3.310278 0.000000\n0.000000 0.000000 11.498991\nTi Pd\n3 5\ndirect\n0.500000 0.500000 0.136755 Ti\n0.500000 0.500000 0.863245 Ti\n0.000000 0.000000 0.500000 Ti\n0.000000 0.000000 0.242049 Pd\n0.500000 0.500000 0.619975 Pd\n0.500000 0.500000 0.380025 Pd\n0.000000 0.000000 0.757951 Pd\n0.000000 0.000000 0.000000 Pd\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Ti",
"Pd"
],
"chemical_system": "Pd-Ti",
"density": 8.904611771704298,
"density_atomic": 0.06348941383350075,
"volume": 126.00525846686476,
"volume_molar": 9.485267537345518,
"formula_full": "Ti3 Pd5",
"formula_reduced": "Ti3Pd5",
"formula_anonymous": "A3B5",
"energy": -54.5210231,
"energy_per_atom": -6.8151278875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -54.5210231,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0028835,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:27.671000Z",
"spacegroup": 123
},
{
"id": "mp-726386",
"created_at": "2022-09-04T14:48:00.542468Z",
"structure_string": "K5 Na1 V2 Mo6 O30\n1.0\n-0.449682 0.000000 -9.215933\n-6.092984 -6.412005 -4.891702\n-6.092984 6.412005 -4.891702\nK Na V Mo O\n5 1 2 6 30\ndirect\n0.000000 0.500000 0.500000 K\n0.655728 0.997415 0.605656 K\n0.655728 0.605656 0.997415 K\n0.344272 0.002585 0.394344 K\n0.344272 0.394344 0.002585 K\n0.500000 0.000000 0.000000 Na\n0.749110 0.119591 0.119591 V\n0.250890 0.880409 0.880409 V\n0.091410 0.892340 0.239220 Mo\n0.091410 0.239220 0.892340 Mo\n0.908590 0.107660 0.760780 Mo\n0.908590 0.760780 0.107660 Mo\n0.900184 0.275698 0.275698 Mo\n0.099816 0.724302 0.724302 Mo\n0.038689 0.772296 0.384788 O\n0.038689 0.384788 0.772296 O\n0.961311 0.227704 0.615212 O\n0.961311 0.615212 0.227704 O\n0.312865 0.870316 0.197128 O\n0.312865 0.197128 0.870316 O\n0.687135 0.129684 0.802872 O\n0.687135 0.802872 0.129684 O\n0.913457 0.085087 0.371437 O\n0.913457 0.371437 0.085087 O\n0.086543 0.914913 0.628563 O\n0.086543 0.628563 0.914913 O\n0.812093 0.943419 0.236759 O\n0.812093 0.236759 0.943419 O\n0.187907 0.056581 0.763241 O\n0.187907 0.763241 0.056581 O\n0.060541 0.059168 0.059168 O\n0.939459 0.940832 0.940832 O\n0.739247 0.422639 0.422639 O\n0.260753 0.577361 0.577361 O\n0.132801 0.231917 0.231917 O\n0.867199 0.768083 0.768083 O\n0.677137 0.257915 0.257915 O\n0.322863 0.742085 0.742085 O\n0.544331 0.144443 0.144443 O\n0.455669 0.855557 0.855557 O\n0.429718 0.235425 0.469988 O\n0.429718 0.469988 0.235425 O\n0.570282 0.764575 0.530012 O\n0.570282 0.530012 0.764575 O\n",
"nsites": 44,
"nelements": 5,
"elements": [
"K",
"Na",
"V",
"Mo",
"O"
],
"chemical_system": "K-Mo-Na-O-V",
"density": 3.3023658492647003,
"density_atomic": 0.06359378339676205,
"volume": 691.8915285395695,
"volume_molar": 9.469700398901919,
"formula_full": "K5 Na1 V2 Mo6 O30",
"formula_reduced": "K5NaV2(MoO5)6",
"formula_anonymous": "AB2C5D6E30",
"energy": -316.65902301,
"energy_per_atom": -7.1967959775,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -273.43702301,
"band_gap": 0.8217,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0002771,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:26.919000Z",
"spacegroup": 12
},
{
"id": "mp-610955",
"created_at": "2022-09-04T14:48:04.978438Z",
"structure_string": "Cs2 Cr2 Cl6\n1.0\n3.691886 -6.394535 0.000000\n3.691886 6.394535 0.000000\n0.000000 0.000000 6.190735\nCs Cr Cl\n2 2 6\ndirect\n0.666667 0.333333 0.254332 Cs\n0.333333 0.666667 0.754332 Cs\n0.000000 0.000000 0.520055 Cr\n0.000000 0.000000 0.020055 Cr\n0.154489 0.845511 0.269538 Cl\n0.308978 0.154489 0.769538 Cl\n0.154489 0.308978 0.269538 Cl\n0.845511 0.154489 0.769538 Cl\n0.691022 0.845511 0.269538 Cl\n0.845511 0.691022 0.769538 Cl\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Cs",
"Cr",
"Cl"
],
"chemical_system": "Cl-Cr-Cs",
"density": 3.3092631291709464,
"density_atomic": 0.034211375781288016,
"volume": 292.300434333001,
"volume_molar": 17.60274359762469,
"formula_full": "Cs2 Cr2 Cl6",
"formula_reduced": "CsCrCl3",
"formula_anonymous": "ABC3",
"energy": -49.66531347,
"energy_per_atom": -4.966531347,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -45.98131347,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0186257,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:18.333000Z",
"spacegroup": 186
}
]
}