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=-total_magnetization&page=12120",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-total_magnetization&page=12118",
"results": [
{
"id": "mp-625868",
"created_at": "2022-09-04T14:42:48.240264Z",
"structure_string": "H28 N4 O24\n1.0\n15.697495 0.000000 0.000000\n0.000000 3.750826 0.000000\n0.000000 0.152620 9.702321\nH N O\n28 4 24\ndirect\n0.383319 0.957620 0.663064 H\n0.338393 0.187283 0.778834 H\n0.354684 0.435777 0.587682 H\n0.651319 0.503408 0.812306 H\n0.662012 0.833701 0.708633 H\n0.151319 0.496592 0.187694 H\n0.162012 0.166299 0.291367 H\n0.838393 0.812717 0.221166 H\n0.883319 0.042380 0.336936 H\n0.854684 0.564223 0.412318 H\n0.071316 0.107106 0.720504 H\n0.997765 0.113812 0.831257 H\n0.917790 0.621565 0.778114 H\n0.996167 0.595909 0.679130 H\n0.417790 0.378435 0.221886 H\n0.496167 0.404091 0.320870 H\n0.571316 0.892894 0.279496 H\n0.497765 0.886188 0.168743 H\n0.145822 0.041196 0.087066 H\n0.202949 0.784122 0.968600 H\n0.109401 0.988178 0.920219 H\n0.797356 0.280328 0.524814 H\n0.889150 0.492776 0.580279 H\n0.389150 0.507224 0.419721 H\n0.297356 0.719672 0.475186 H\n0.609401 0.011822 0.079781 H\n0.702949 0.215878 0.031400 H\n0.645822 0.958804 0.912934 H\n0.162745 0.916130 0.541327 N\n0.834319 0.410095 0.961138 N\n0.334319 0.589905 0.038862 N\n0.662745 0.083870 0.458673 N\n0.189760 0.755989 0.646463 O\n0.805766 0.253274 0.857151 O\n0.305766 0.746726 0.142849 O\n0.689760 0.244011 0.353537 O\n0.209408 0.922846 0.430653 O\n0.790935 0.407422 0.073796 O\n0.290935 0.592578 0.926204 O\n0.709408 0.077154 0.569347 O\n0.091479 0.072865 0.539344 O\n0.905011 0.572155 0.956638 O\n0.405011 0.427845 0.043362 O\n0.591479 0.927135 0.460656 O\n0.375931 0.198762 0.698628 O\n0.633849 0.749414 0.794928 O\n0.133849 0.250586 0.205072 O\n0.875931 0.801238 0.301372 O\n0.057281 0.180596 0.816218 O\n0.936859 0.676018 0.681442 O\n0.436859 0.323982 0.318558 O\n0.557281 0.819404 0.183782 O\n0.144171 0.867744 0.000298 O\n0.855855 0.375576 0.496212 O\n0.355855 0.624424 0.503788 O\n0.644171 0.132256 0.999702 O\n",
"nsites": 56,
"nelements": 3,
"elements": [
"H",
"N",
"O"
],
"chemical_system": "H-N-O",
"density": 1.361067929796006,
"density_atomic": 0.09802912286368047,
"volume": 571.258809260935,
"volume_molar": 6.143215999570255,
"formula_full": "H28 N4 O24",
"formula_reduced": "H7NO6",
"formula_anonymous": "AB6C7",
"energy": -309.35072211,
"energy_per_atom": -5.524120037678571,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -292.86272211,
"band_gap": 3.3899,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:08.079000Z",
"spacegroup": 4
},
{
"id": "mp-34326",
"created_at": "2022-09-04T14:42:53.937338Z",
"structure_string": "Li6 Br3 N1\n1.0\n4.041662 4.193531 0.000000\n-4.041662 4.193531 0.000000\n0.000000 3.818258 5.647158\nLi Br N\n6 3 1\ndirect\n0.854840 0.854840 0.855328 Li\n0.322306 0.969008 0.774422 Li\n0.030992 0.677694 0.225578 Li\n0.969008 0.322306 0.774422 Li\n0.677694 0.030992 0.225578 Li\n0.145160 0.145160 0.144672 Li\n0.232598 0.767402 0.500000 Br\n0.500000 0.500000 0.000000 Br\n0.767402 0.232598 0.500000 Br\n0.000000 0.000000 0.000000 N\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Li",
"Br",
"N"
],
"chemical_system": "Br-Li-N",
"density": 2.562169777643072,
"density_atomic": 0.052239644945102345,
"volume": 191.42549706279226,
"volume_molar": 11.527912883651014,
"formula_full": "Li6 Br3 N1",
"formula_reduced": "Li6Br3N",
"formula_anonymous": "AB3C6",
"energy": -37.40695076,
"energy_per_atom": -3.740695076,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -35.44395076,
"band_gap": 2.3429,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:59.568000Z",
"spacegroup": 12
},
{
"id": "mp-1568351",
"created_at": "2022-09-04T14:42:53.267568Z",
"structure_string": "Li4 Cr4 P8 O28\n1.0\n4.461791 4.144796 -4.516341\n-8.861797 0.000239 -4.363556\n-4.461949 4.144821 4.516205\nLi Cr P O\n4 4 8 28\ndirect\n0.925604 0.250001 0.925590 Li\n0.425561 0.750007 0.425633 Li\n0.074316 0.749997 0.074270 Li\n0.574270 0.249973 0.574337 Li\n0.683389 0.499951 0.183399 Cr\n0.817071 0.000018 0.316738 Cr\n0.183260 0.999903 0.683401 Cr\n0.316894 0.500027 0.816820 Cr\n0.220640 0.026824 0.279329 P\n0.720651 0.526834 0.779371 P\n0.279320 0.473187 0.220648 P\n0.779284 0.973168 0.720568 P\n0.972905 0.694453 0.527163 P\n0.472899 0.194453 0.027098 P\n0.527168 0.805552 0.972912 P\n0.027146 0.305552 0.472932 P\n0.264711 0.618574 0.235256 O\n0.764719 0.118563 0.735219 O\n0.235146 0.881418 0.264647 O\n0.735215 0.381436 0.764680 O\n0.841739 0.647595 0.658463 O\n0.341596 0.147560 0.158286 O\n0.658232 0.852434 0.841499 O\n0.158253 0.352433 0.341594 O\n0.498021 0.638484 0.002096 O\n0.998072 0.138466 0.502127 O\n0.002004 0.861553 0.497935 O\n0.502003 0.361539 0.997934 O\n0.176376 0.435269 0.011431 O\n0.676441 0.935250 0.511353 O\n0.511443 0.564799 0.676496 O\n0.011453 0.064794 0.176422 O\n0.323484 0.064717 0.488552 O\n0.823537 0.564724 0.988591 O\n0.988467 0.935180 0.823536 O\n0.488513 0.435221 0.323555 O\n0.329939 0.851471 0.865756 O\n0.829964 0.351528 0.365722 O\n0.170088 0.648527 0.634332 O\n0.670116 0.148496 0.134268 O\n0.365586 0.148434 0.829941 O\n0.865607 0.648370 0.329994 O\n0.134380 0.351612 0.670058 O\n0.634519 0.851653 0.170052 O\n",
"nsites": 44,
"nelements": 4,
"elements": [
"Li",
"Cr",
"P",
"O"
],
"chemical_system": "Cr-Li-O-P",
"density": 3.1365315773634292,
"density_atomic": 0.0892195993681049,
"volume": 493.16518244453755,
"volume_molar": 6.749795787754741,
"formula_full": "Li4 Cr4 P8 O28",
"formula_reduced": "LiCrP2O7",
"formula_anonymous": "ABC2D7",
"energy": -344.08209909000004,
"energy_per_atom": -7.82004770659091,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -316.85009909,
"band_gap": 3.0234,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:01.943000Z",
"spacegroup": 12
},
{
"id": "mp-755754",
"created_at": "2022-09-04T14:42:48.220814Z",
"structure_string": "Na4 Li8 Mn4 P4 C4 O28\n1.0\n0.131868 6.771745 5.074220\n0.131695 -6.771890 5.074419\n8.682680 0.000107 0.253556\nNa Li Mn P C O\n4 8 4 4 4 28\ndirect\n0.628235 0.631214 0.245447 Na\n0.128266 0.131218 0.245477 Na\n0.618767 0.121746 0.754575 Na\n0.118786 0.621775 0.754563 Na\n0.512731 0.249634 0.103368 Li\n0.012719 0.749629 0.103318 Li\n0.500365 0.737249 0.896676 Li\n0.000350 0.237249 0.896688 Li\n0.352345 0.889617 0.278663 Li\n0.852357 0.389648 0.278572 Li\n0.860322 0.897611 0.721316 Li\n0.360422 0.397701 0.721412 Li\n0.260584 0.518977 0.350904 Mn\n0.731085 0.489360 0.648984 Mn\n0.760653 0.019013 0.350873 Mn\n0.231189 0.989529 0.649058 Mn\n0.482403 0.237208 0.410075 P\n0.982436 0.737238 0.410062 P\n0.512809 0.767603 0.589926 P\n0.012786 0.267555 0.589949 P\n0.741094 0.976351 0.038940 C\n0.241120 0.476374 0.038967 C\n0.273621 0.008872 0.961094 C\n0.773606 0.508843 0.961025 C\n0.322795 0.040478 0.100038 O\n0.822787 0.540520 0.099954 O\n0.709509 0.927200 0.899988 O\n0.209500 0.427195 0.900033 O\n0.867506 0.098282 0.066552 O\n0.367543 0.598302 0.066540 O\n0.151694 0.882475 0.933493 O\n0.651670 0.382414 0.933499 O\n0.641035 0.900989 0.152963 O\n0.141070 0.401025 0.153013 O\n0.349002 0.108940 0.847073 O\n0.848961 0.608840 0.846953 O\n0.428080 0.365798 0.308689 O\n0.928134 0.865833 0.308652 O\n0.384167 0.821828 0.691359 O\n0.884121 0.321792 0.691334 O\n0.631465 0.207303 0.316863 O\n0.131506 0.707335 0.316853 O\n0.542807 0.618569 0.683115 O\n0.042732 0.118510 0.683143 O\n0.339765 0.072785 0.426410 O\n0.839791 0.572802 0.426323 O\n0.677184 0.910307 0.573559 O\n0.177180 0.410233 0.573644 O\n0.454578 0.724098 0.424992 O\n0.954601 0.224092 0.424991 O\n0.525857 0.295395 0.575036 O\n0.025905 0.795447 0.575010 O\n",
"nsites": 52,
"nelements": 6,
"elements": [
"Na",
"Li",
"Mn",
"P",
"C",
"O"
],
"chemical_system": "C-Li-Mn-Na-O-P",
"density": 2.7491562801030676,
"density_atomic": 0.08720994072728924,
"volume": 596.2623018241366,
"volume_molar": 6.905337522051067,
"formula_full": "Na4 Li8 Mn4 P4 C4 O28",
"formula_reduced": "NaLi2MnPCO7",
"formula_anonymous": "ABCDE2F7",
"energy": -379.18279434,
"energy_per_atom": -7.291976814230769,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -353.27479434,
"band_gap": 2.3055000000000003,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:49.269000Z",
"spacegroup": 4
},
{
"id": "mp-762371",
"created_at": "2022-09-04T14:42:53.473589Z",
"structure_string": "Nb4 O4 F12\n1.0\n5.668481 0.000000 0.000000\n0.000000 5.668481 0.000000\n0.000000 0.000000 9.781582\nNb O F\n4 4 12\ndirect\n0.606756 0.914833 0.499670 Nb\n0.914833 0.393244 0.249670 Nb\n0.085167 0.606756 0.749670 Nb\n0.393244 0.085167 0.999670 Nb\n0.573993 0.172495 0.590169 O\n0.827505 0.573993 0.840169 O\n0.172495 0.426007 0.340169 O\n0.426007 0.827505 0.090169 O\n0.562798 0.297831 0.127398 F\n0.655065 0.071901 0.880500 F\n0.702169 0.562798 0.377398 F\n0.810277 0.068780 0.343548 F\n0.928099 0.655065 0.130500 F\n0.931220 0.810277 0.593548 F\n0.068780 0.189723 0.093548 F\n0.071901 0.344935 0.630500 F\n0.189723 0.931220 0.843548 F\n0.297831 0.437202 0.877398 F\n0.344935 0.928099 0.380500 F\n0.437202 0.702169 0.627398 F\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Nb",
"O",
"F"
],
"chemical_system": "F-Nb-O",
"density": 3.50602957156509,
"density_atomic": 0.06363374819791896,
"volume": 314.2986318799631,
"volume_molar": 9.463753009282808,
"formula_full": "Nb4 O4 F12",
"formula_reduced": "NbOF3",
"formula_anonymous": "ABC3",
"energy": -147.28031653,
"energy_per_atom": -7.364015826499999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -138.98831653,
"band_gap": 3.6697,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:02.918000Z",
"spacegroup": 76
},
{
"id": "mp-685146",
"created_at": "2022-09-04T14:42:53.814619Z",
"structure_string": "Cd2 Te2\n1.0\n2.360541 -4.036150 0.000000\n2.360541 4.036150 0.000000\n0.000000 0.000000 7.636903\nCd Te\n2 2\ndirect\n0.151527 0.848473 0.000173 Cd\n0.848473 0.151527 0.500173 Cd\n0.817810 0.182190 0.124827 Te\n0.182190 0.817810 0.624827 Te\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Cd",
"Te"
],
"chemical_system": "Cd-Te",
"density": 5.477521909147391,
"density_atomic": 0.02748741346377367,
"volume": 145.52114935338304,
"volume_molar": 21.90872112407639,
"formula_full": "Cd2 Te2",
"formula_reduced": "CdTe",
"formula_anonymous": "AB",
"energy": -10.77509989,
"energy_per_atom": -2.6937749725,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -9.93109989,
"band_gap": 1.4843000000000002,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:55.217000Z",
"spacegroup": 36
},
{
"id": "mp-721633",
"created_at": "2022-09-04T14:42:58.837544Z",
"structure_string": "Sb2 N4 F10\n1.0\n7.549294 3.212500 0.000000\n-7.549294 3.212500 0.000000\n0.000000 0.087704 6.835508\nSb N F\n2 4 10\ndirect\n0.875263 0.124737 0.750000 Sb\n0.124737 0.875263 0.250000 Sb\n0.441723 0.558277 0.250000 N\n0.558277 0.441723 0.750000 N\n0.244128 0.755872 0.750000 N\n0.755872 0.244128 0.250000 N\n0.750626 0.249374 0.750000 F\n0.249374 0.750626 0.250000 F\n0.133784 0.332543 0.587764 F\n0.667457 0.866216 0.912236 F\n0.866216 0.667457 0.412236 F\n0.332543 0.133784 0.087764 F\n0.071297 0.262872 0.967396 F\n0.737128 0.928703 0.532604 F\n0.928703 0.737128 0.032604 F\n0.262872 0.071297 0.467396 F\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Sb",
"N",
"F"
],
"chemical_system": "F-N-Sb",
"density": 2.451765224188215,
"density_atomic": 0.04825804408785205,
"volume": 331.5509424889365,
"volume_molar": 12.479040279869004,
"formula_full": "Sb2 N4 F10",
"formula_reduced": "SbN2F5",
"formula_anonymous": "AB2C5",
"energy": -69.86454112,
"energy_per_atom": -4.36653382,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -65.24454112,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:00.457000Z",
"spacegroup": 15
},
{
"id": "mp-1521753",
"created_at": "2022-09-04T14:42:48.321890Z",
"structure_string": "Na1 Pr1 Y1 Sb1 O6\n1.0\n0.000000 -4.157431 -4.157431\n4.157431 -0.000000 -4.157431\n4.157431 -4.157431 0.000000\nNa Pr Y Sb O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Na\n0.750000 0.750000 0.750000 Pr\n0.500000 0.500000 0.500000 Y\n-0.000000 -0.000000 -0.000000 Sb\n0.762510 0.237490 0.237490 O\n0.237490 0.762510 0.762510 O\n0.762510 0.237490 0.762510 O\n0.237490 0.762510 0.237490 O\n0.762510 0.762510 0.237490 O\n0.237490 0.237490 0.762510 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"Na",
"Pr",
"Y",
"Sb",
"O"
],
"chemical_system": "Na-O-Pr-Sb-Y",
"density": 5.436991493943574,
"density_atomic": 0.06958167101074501,
"volume": 143.71600817772497,
"volume_molar": 8.65478030711571,
"formula_full": "Na1 Pr1 Y1 Sb1 O6",
"formula_reduced": "NaPrYSbO6",
"formula_anonymous": "ABCDE6",
"energy": -74.26479125,
"energy_per_atom": -7.426479125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -70.14279125,
"band_gap": 3.2822,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:52.445000Z",
"spacegroup": 216
},
{
"id": "mp-770940",
"created_at": "2022-09-04T14:42:58.030528Z",
"structure_string": "Na12 Ni4 As4 C4 O28\n1.0\n0.039742 -0.000105 5.253746\n9.077611 0.000161 0.103310\n0.000242 13.701563 -0.000291\nNa Ni As C O\n12 4 4 4 28\ndirect\n0.764710 0.079727 0.125015 Na\n0.764753 0.079673 0.625001 Na\n0.235293 0.920294 0.374991 Na\n0.235253 0.920322 0.874997 Na\n0.250040 0.260208 0.002545 Na\n0.250131 0.260150 0.502540 Na\n0.250071 0.260221 0.247468 Na\n0.250058 0.260157 0.747459 Na\n0.749931 0.739800 0.252535 Na\n0.749942 0.739850 0.752538 Na\n0.749956 0.739828 0.497463 Na\n0.749870 0.739848 0.997462 Na\n0.784605 0.342279 0.874862 Ni\n0.215373 0.657637 0.625140 Ni\n0.784685 0.342362 0.375045 Ni\n0.215331 0.657631 0.124930 Ni\n0.704579 0.417789 0.124986 As\n0.704596 0.417778 0.625001 As\n0.295433 0.582222 0.375014 As\n0.295394 0.582210 0.874993 As\n0.724032 0.060746 0.375021 C\n0.723970 0.060735 0.874986 C\n0.275971 0.939270 0.124983 C\n0.276027 0.939250 0.625015 C\n0.293543 0.081201 0.125011 O\n0.293536 0.081177 0.624999 O\n0.706458 0.918822 0.374988 O\n0.706437 0.918816 0.875009 O\n0.946368 0.122521 0.375041 O\n0.946290 0.122526 0.874980 O\n0.053636 0.877497 0.124963 O\n0.053717 0.877451 0.625016 O\n0.521515 0.145893 0.375016 O\n0.521441 0.145880 0.874965 O\n0.478486 0.854128 0.124989 O\n0.478572 0.854123 0.625032 O\n0.378314 0.449494 0.125001 O\n0.378339 0.449460 0.625043 O\n0.621700 0.550522 0.375005 O\n0.621636 0.550496 0.874956 O\n0.150917 0.415029 0.375030 O\n0.150838 0.415042 0.874988 O\n0.849094 0.584978 0.124974 O\n0.849116 0.584958 0.625013 O\n0.782173 0.306838 0.026573 O\n0.782277 0.306792 0.526613 O\n0.782379 0.306837 0.223390 O\n0.782421 0.306764 0.723378 O\n0.217628 0.693182 0.276615 O\n0.217590 0.693215 0.776610 O\n0.217821 0.693160 0.473431 O\n0.217749 0.693211 0.973384 O\n",
"nsites": 52,
"nelements": 5,
"elements": [
"Na",
"Ni",
"As",
"C",
"O"
],
"chemical_system": "As-C-Na-Ni-O",
"density": 3.3200122306634468,
"density_atomic": 0.07958477292197902,
"volume": 653.3913221185946,
"volume_molar": 7.566950986847459,
"formula_full": "Na12 Ni4 As4 C4 O28",
"formula_reduced": "Na3NiAsCO7",
"formula_anonymous": "ABCD3E7",
"energy": -333.25818844,
"energy_per_atom": -6.408811316153846,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -303.85818844,
"band_gap": 3.304,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:02.166000Z",
"spacegroup": 11
},
{
"id": "mp-779250",
"created_at": "2022-09-04T14:42:58.357183Z",
"structure_string": "Li16 Fe8 B8 O32\n1.0\n4.768516 0.000000 0.000000\n0.000000 8.866798 0.000000\n0.000000 0.000000 14.280884\nLi Fe B O\n16 8 8 32\ndirect\n0.025681 0.996680 0.544510 Li\n0.524540 0.996263 0.934734 Li\n0.957010 0.230804 0.229453 Li\n0.474573 0.223481 0.327982 Li\n0.957010 0.269196 0.729453 Li\n0.474573 0.276519 0.827982 Li\n0.524540 0.503737 0.434734 Li\n0.025681 0.503320 0.044510 Li\n0.475460 0.496263 0.934734 Li\n0.974319 0.496680 0.544510 Li\n0.525427 0.723481 0.327982 Li\n0.042990 0.730804 0.229453 Li\n0.525427 0.776519 0.827982 Li\n0.042990 0.769196 0.729453 Li\n0.475460 0.003737 0.434734 Li\n0.974319 0.003320 0.044510 Li\n0.518751 0.017337 0.698649 Fe\n0.487550 0.232135 0.056981 Fe\n0.487550 0.267865 0.556981 Fe\n0.518751 0.482663 0.198649 Fe\n0.481249 0.517337 0.698649 Fe\n0.512450 0.732135 0.056981 Fe\n0.512450 0.767865 0.556981 Fe\n0.481249 0.982663 0.198649 Fe\n0.024657 0.012621 0.815062 B\n0.988448 0.234913 0.422246 B\n0.988448 0.265087 0.922246 B\n0.024657 0.487379 0.315062 B\n0.975343 0.512621 0.815062 B\n0.011552 0.734913 0.422246 B\n0.011552 0.765087 0.922246 B\n0.975343 0.987379 0.315062 B\n0.282670 0.009278 0.313211 O\n0.879567 0.001120 0.214570 O\n0.833091 0.108370 0.373993 O\n0.368602 0.022208 0.071070 O\n0.117333 0.166031 0.847698 O\n0.552265 0.238432 0.689085 O\n0.214164 0.169803 0.482736 O\n0.791469 0.177224 0.979616 O\n0.214164 0.330197 0.982736 O\n0.791469 0.322776 0.479616 O\n0.117333 0.333969 0.347698 O\n0.552265 0.261568 0.189085 O\n0.368602 0.477792 0.571070 O\n0.833091 0.391630 0.873993 O\n0.282670 0.490722 0.813211 O\n0.879567 0.498880 0.714570 O\n0.120433 0.501120 0.214570 O\n0.717330 0.509278 0.313211 O\n0.166909 0.608370 0.373993 O\n0.631398 0.522208 0.071070 O\n0.447735 0.738432 0.689085 O\n0.882667 0.666031 0.847698 O\n0.208531 0.677224 0.979616 O\n0.785836 0.669803 0.482736 O\n0.208531 0.822776 0.479616 O\n0.785836 0.830197 0.982736 O\n0.447735 0.761568 0.189085 O\n0.882667 0.833969 0.347698 O\n0.631398 0.977792 0.571070 O\n0.166909 0.891630 0.873993 O\n0.120433 0.998880 0.714570 O\n0.717330 0.990722 0.813211 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"Li",
"Fe",
"B",
"O"
],
"chemical_system": "B-Fe-Li-O",
"density": 3.1798655946247356,
"density_atomic": 0.10599242381989737,
"volume": 603.8167417394754,
"volume_molar": 5.681670956249514,
"formula_full": "Li16 Fe8 B8 O32",
"formula_reduced": "Li2FeBO4",
"formula_anonymous": "ABC2D4",
"energy": -454.1588909,
"energy_per_atom": -7.0962326703125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -414.1268909,
"band_gap": 1.9074,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:04.369000Z",
"spacegroup": 29
},
{
"id": "mp-1211677",
"created_at": "2022-09-04T14:42:44.812615Z",
"structure_string": "K2 Cr2 S4 O16\n1.0\n-2.537424 -4.395136 -0.000162\n-7.613328 4.395747 -0.000473\n-0.000866 0.000217 -7.987592\nK Cr S O\n2 2 4 16\ndirect\n0.000028 0.999939 0.500045 K\n0.499992 0.499992 0.499991 K\n0.499577 0.500023 0.999680 Cr\n0.000115 0.999758 0.000245 Cr\n0.500132 0.166672 0.780886 S\n0.999789 0.666852 0.780707 S\n0.999782 0.333367 0.219122 S\n0.500043 0.833143 0.219286 S\n0.499603 0.166694 0.598451 O\n0.999057 0.667312 0.598305 O\n0.999540 0.333324 0.401576 O\n0.499356 0.832609 0.401693 O\n0.760045 0.110209 0.842145 O\n0.259848 0.610183 0.841443 O\n0.285825 0.065147 0.842928 O\n0.785727 0.565109 0.842607 O\n0.259645 0.389958 0.157794 O\n0.760127 0.889749 0.158373 O\n0.455231 0.324817 0.842344 O\n0.955192 0.824787 0.842818 O\n0.785270 0.434839 0.157180 O\n0.285950 0.935010 0.157593 O\n0.955177 0.175212 0.157654 O\n0.454943 0.675298 0.157133 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"K",
"Cr",
"S",
"O"
],
"chemical_system": "Cr-K-O-S",
"density": 2.6393737953323093,
"density_atomic": 0.06734568025337,
"volume": 356.3702959077176,
"volume_molar": 8.942133685996364,
"formula_full": "K2 Cr2 S4 O16",
"formula_reduced": "KCr(SO4)2",
"formula_anonymous": "ABC2D8",
"energy": -167.40608996,
"energy_per_atom": -6.9752537483333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -152.41608996,
"band_gap": 2.7634,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:48.762000Z",
"spacegroup": 150
},
{
"id": "mp-8714",
"created_at": "2022-09-04T14:42:58.692528Z",
"structure_string": "Rb4 Mn2 S4\n1.0\n-3.212254 3.577035 6.651529\n3.212254 -3.577035 6.651529\n3.212254 3.577035 -6.651529\nRb Mn S\n4 2 4\ndirect\n0.808993 0.647650 0.161343 Rb\n0.191007 0.352350 0.838657 Rb\n0.513692 0.852350 0.661343 Rb\n0.486308 0.147650 0.338657 Rb\n0.000000 0.250000 0.250000 Mn\n0.000000 0.750000 0.750000 Mn\n0.718864 0.401491 0.317373 S\n0.281136 0.598509 0.682627 S\n0.915882 0.098509 0.817373 S\n0.084118 0.901491 0.182627 S\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Rb",
"Mn",
"S"
],
"chemical_system": "Mn-Rb-S",
"density": 3.150416702023757,
"density_atomic": 0.03271036962104122,
"volume": 305.7134516012138,
"volume_molar": 18.410494377679573,
"formula_full": "Rb4 Mn2 S4",
"formula_reduced": "Rb2MnS2",
"formula_anonymous": "AB2C2",
"energy": -50.77707624,
"energy_per_atom": -5.077707624,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -48.76507624,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:55.728000Z",
"spacegroup": 72
}
]
}