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_uncorrected&page=1728",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=energy_uncorrected&page=1726",
"results": [
{
"id": "mp-1223796",
"created_at": "2022-09-04T14:45:19.310336Z",
"structure_string": "K8 Na4 Sb12 O36\n1.0\n9.628746 0.000000 0.000000\n0.000000 9.629470 0.000000\n0.000000 0.000000 9.630629\nK Na Sb O\n8 4 12 36\ndirect\n0.852053 0.901653 0.147796 K\n0.147947 0.901653 0.852204 K\n0.848827 0.602455 0.848581 K\n0.151173 0.602455 0.151419 K\n0.651173 0.102455 0.348581 K\n0.348827 0.102455 0.651419 K\n0.647947 0.401653 0.647796 K\n0.352053 0.401653 0.352204 K\n0.241990 0.508142 0.758354 Na\n0.758010 0.508142 0.241646 Na\n0.258010 0.008142 0.258354 Na\n0.741990 0.008142 0.741646 Na\n0.500000 0.091044 0.000000 Sb\n0.500000 0.409438 0.000000 Sb\n0.659136 0.750400 0.499193 Sb\n0.340864 0.750400 0.500807 Sb\n0.000228 0.250392 0.659510 Sb\n0.999772 0.250392 0.340490 Sb\n0.000000 0.909438 0.500000 Sb\n0.000000 0.591044 0.500000 Sb\n0.840864 0.250400 0.999193 Sb\n0.159136 0.250400 0.000807 Sb\n0.500228 0.750392 0.840490 Sb\n0.499772 0.750392 0.159510 Sb\n0.662879 0.747905 0.287611 O\n0.337121 0.747905 0.712389 O\n0.661898 0.753615 0.711010 O\n0.338102 0.753615 0.288990 O\n0.002625 0.461949 0.662497 O\n0.003057 0.038750 0.337637 O\n0.996943 0.038750 0.662363 O\n0.997375 0.461949 0.337503 O\n0.288495 0.088170 0.003193 O\n0.711675 0.413113 0.002440 O\n0.711505 0.088170 0.996807 O\n0.288325 0.413113 0.997560 O\n0.838102 0.253615 0.211010 O\n0.161898 0.253615 0.788990 O\n0.837121 0.247905 0.787611 O\n0.162879 0.247905 0.212389 O\n0.496943 0.538750 0.837637 O\n0.497375 0.961949 0.162497 O\n0.502625 0.961949 0.837503 O\n0.503057 0.538750 0.162363 O\n0.211675 0.913113 0.497560 O\n0.788495 0.588170 0.496807 O\n0.788325 0.913113 0.502440 O\n0.211505 0.588170 0.503193 O\n0.000000 0.112220 0.000000 O\n0.000000 0.389530 0.000000 O\n0.638722 0.750137 0.000133 O\n0.361278 0.750137 0.999867 O\n0.000746 0.750203 0.638666 O\n0.999254 0.750203 0.361334 O\n0.500000 0.889530 0.500000 O\n0.500000 0.612220 0.500000 O\n0.861278 0.250137 0.500133 O\n0.138722 0.250137 0.499867 O\n0.500746 0.250203 0.861334 O\n0.499254 0.250203 0.138666 O\n",
"nsites": 60,
"nelements": 4,
"elements": [
"K",
"Na",
"Sb",
"O"
],
"chemical_system": "K-Na-O-Sb",
"density": 4.54088206761519,
"density_atomic": 0.06719306975704274,
"volume": 892.9492314750389,
"volume_molar": 8.962443272460844,
"formula_full": "K8 Na4 Sb12 O36",
"formula_reduced": "K2Na(SbO3)3",
"formula_anonymous": "AB2C3D9",
"energy": -364.27758891,
"energy_per_atom": -6.071293148500001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -339.54558891,
"band_gap": 1.9091,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 8.7e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:06.165000Z",
"spacegroup": 34
},
{
"id": "mp-1207819",
"created_at": "2022-09-04T14:47:34.259169Z",
"structure_string": "Tm4 Tl4 Mo8 O32\n1.0\n0.000000 -6.089619 0.000000\n-15.331168 0.000000 0.000000\n0.000000 0.000000 -9.075543\nTm Tl Mo O\n4 4 8 32\ndirect\n0.750000 0.893736 0.695178 Tm\n0.250000 0.106264 0.304822 Tm\n0.250000 0.606264 0.195178 Tm\n0.750000 0.393736 0.804822 Tm\n0.750000 0.625268 0.556220 Tl\n0.250000 0.374732 0.443780 Tl\n0.250000 0.874732 0.056220 Tl\n0.750000 0.125268 0.943780 Tl\n0.750000 0.960494 0.282554 Mo\n0.250000 0.039506 0.717446 Mo\n0.250000 0.539506 0.782554 Mo\n0.750000 0.460494 0.217446 Mo\n0.750000 0.716214 0.995650 Mo\n0.250000 0.283786 0.004350 Mo\n0.250000 0.783786 0.495650 Mo\n0.750000 0.216214 0.504350 Mo\n0.750000 0.852915 0.219681 O\n0.250000 0.147085 0.780319 O\n0.250000 0.647085 0.719681 O\n0.750000 0.352915 0.280319 O\n0.750000 0.962681 0.480249 O\n0.250000 0.037319 0.519751 O\n0.250000 0.537319 0.980249 O\n0.750000 0.462681 0.019751 O\n0.750000 0.640275 0.851872 O\n0.250000 0.359725 0.148128 O\n0.250000 0.859725 0.351872 O\n0.750000 0.140275 0.648128 O\n0.750000 0.822786 0.907830 O\n0.250000 0.177214 0.092170 O\n0.250000 0.677214 0.407830 O\n0.750000 0.322786 0.592170 O\n0.002299 0.804212 0.601965 O\n0.997701 0.195788 0.398035 O\n0.997701 0.695788 0.101965 O\n0.502299 0.195788 0.398035 O\n0.002299 0.304212 0.898035 O\n0.497701 0.804212 0.601965 O\n0.497701 0.304212 0.898035 O\n0.502299 0.695788 0.101965 O\n0.490442 0.982034 0.789447 O\n0.509558 0.017966 0.210554 O\n0.509558 0.517966 0.289446 O\n0.990442 0.017966 0.210554 O\n0.490442 0.482034 0.710553 O\n0.009558 0.982034 0.789447 O\n0.009558 0.482034 0.710553 O\n0.990442 0.517966 0.289446 O\n",
"nsites": 48,
"nelements": 4,
"elements": [
"Tm",
"Tl",
"Mo",
"O"
],
"chemical_system": "Mo-O-Tl-Tm",
"density": 5.434068296607622,
"density_atomic": 0.05665043567974078,
"volume": 847.3015154085685,
"volume_molar": 10.630352066566061,
"formula_full": "Tm4 Tl4 Mo8 O32",
"formula_reduced": "TmTl(MoO4)2",
"formula_anonymous": "ABC2D8",
"energy": -387.13458228,
"energy_per_atom": -8.0653037975,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -339.53458228,
"band_gap": 3.9679,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003095,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:14.856000Z",
"spacegroup": 62
},
{
"id": "mp-1204260",
"created_at": "2022-09-04T14:41:59.860967Z",
"structure_string": "C28 I12 N16\n1.0\n14.460577 0.000000 0.000000\n0.000000 7.255134 0.000000\n0.000000 2.348879 14.399837\nC I N\n28 12 16\ndirect\n0.173290 0.784876 0.222309 C\n0.673290 0.715124 0.777691 C\n0.826710 0.215124 0.777691 C\n0.326710 0.284876 0.222309 C\n0.109775 0.519208 0.120893 C\n0.609775 0.980792 0.879107 C\n0.890225 0.480792 0.879107 C\n0.390225 0.019208 0.120893 C\n0.086500 0.392604 0.064376 C\n0.586500 0.107396 0.935624 C\n0.913500 0.607396 0.935624 C\n0.413500 0.892604 0.064376 C\n0.177012 0.600262 0.261452 C\n0.677012 0.899738 0.738548 C\n0.822988 0.399738 0.738548 C\n0.322988 0.100262 0.261452 C\n0.168546 0.306862 0.378031 C\n0.668546 0.193138 0.621969 C\n0.831454 0.693138 0.621969 C\n0.331454 0.806862 0.378031 C\n0.948997 0.401581 0.186399 C\n0.448997 0.098419 0.813601 C\n0.051003 0.598419 0.813601 C\n0.551003 0.901581 0.186399 C\n0.891598 0.597248 0.304756 C\n0.391598 0.902752 0.695244 C\n0.108402 0.402752 0.695244 C\n0.608402 0.097248 0.304756 C\n0.000000 0.000000 0.000000 I\n0.500000 0.500000 0.000000 I\n0.137642 0.823175 0.832401 I\n0.637642 0.676825 0.167599 I\n0.862358 0.176825 0.167599 I\n0.362358 0.323175 0.832401 I\n0.000000 0.000000 0.500000 I\n0.500000 0.500000 0.500000 I\n0.166250 0.780552 0.528936 I\n0.666250 0.719448 0.471064 I\n0.833750 0.219448 0.471064 I\n0.333750 0.280552 0.528936 I\n0.923743 0.507688 0.250767 N\n0.423743 0.992312 0.749233 N\n0.076257 0.492312 0.749233 N\n0.576257 0.007688 0.250767 N\n0.169329 0.615011 0.165513 N\n0.669329 0.884989 0.834487 N\n0.830671 0.384989 0.834487 N\n0.330671 0.115011 0.165513 N\n0.024287 0.432239 0.138913 N\n0.524287 0.067761 0.861087 N\n0.975713 0.567761 0.861087 N\n0.475713 0.932239 0.138913 N\n0.172747 0.455318 0.328659 N\n0.672747 0.044682 0.671341 N\n0.827253 0.544682 0.671341 N\n0.327253 0.955318 0.328659 N\n",
"nsites": 56,
"nelements": 3,
"elements": [
"C",
"I",
"N"
],
"chemical_system": "C-I-N",
"density": 2.2898341488093132,
"density_atomic": 0.03706802015081678,
"volume": 1510.7362025852913,
"volume_molar": 16.24618939856518,
"formula_full": "C28 I12 N16",
"formula_reduced": "C7I3N4",
"formula_anonymous": "A3B4C7",
"energy": -349.85328449,
"energy_per_atom": -6.247380080178572,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -339.52928449,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0201461,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:30.815000Z",
"spacegroup": 14
},
{
"id": "mp-1176886",
"created_at": "2022-09-04T14:45:32.390009Z",
"structure_string": "Li8 Mn3 Fe5 B8 O24\n1.0\n5.229278 0.000000 0.000000\n-2.594980 4.541355 0.000000\n-0.338900 -0.564813 20.752348\nLi Mn Fe B O\n8 3 5 8 24\ndirect\n0.678968 0.652660 0.333525 Li\n0.649983 0.676245 0.084199 Li\n0.678742 0.650570 0.833667 Li\n0.652600 0.678838 0.583268 Li\n0.349182 0.338629 0.208561 Li\n0.335814 0.347043 0.459008 Li\n0.348384 0.335501 0.708104 Li\n0.337864 0.347355 0.959175 Li\n0.669280 0.002615 0.941653 Mn\n0.001246 0.322875 0.316948 Mn\n0.003093 0.324740 0.816011 Mn\n0.671927 0.997890 0.442098 Fe\n0.322455 0.994120 0.066691 Fe\n0.316861 0.997728 0.566579 Fe\n0.011751 0.672854 0.191088 Fe\n0.998224 0.674750 0.691443 Fe\n0.999156 0.342724 0.063529 B\n0.997838 0.338928 0.562974 B\n0.665164 0.003405 0.187827 B\n0.667798 0.007198 0.687268 B\n0.340165 0.996612 0.313183 B\n0.340747 0.997261 0.812203 B\n0.006463 0.668608 0.438627 B\n0.004601 0.665968 0.938192 B\n0.927984 0.253875 0.207546 O\n0.932301 0.254115 0.707215 O\n0.742562 0.073728 0.049280 O\n0.972531 0.587133 0.082694 O\n0.743444 0.071120 0.547914 O\n0.975629 0.584000 0.582725 O\n0.415652 0.031171 0.173018 O\n0.731867 0.648494 0.432333 O\n0.418758 0.030362 0.672227 O\n0.728583 0.637744 0.931012 O\n0.646195 0.732091 0.181356 O\n0.648407 0.732673 0.681232 O\n0.372471 0.274022 0.305895 O\n0.373140 0.274115 0.805209 O\n0.271099 0.365295 0.056598 O\n0.577052 0.964216 0.334004 O\n0.273188 0.363074 0.556546 O\n0.577268 0.963514 0.833068 O\n0.030574 0.419769 0.423509 O\n0.040525 0.423670 0.922695 O\n0.253207 0.932709 0.458408 O\n0.245644 0.932891 0.959052 O\n0.067098 0.748104 0.297605 O\n0.067714 0.748198 0.796836 O\n",
"nsites": 48,
"nelements": 5,
"elements": [
"Li",
"Mn",
"Fe",
"B",
"O"
],
"chemical_system": "B-Fe-Li-Mn-O",
"density": 3.268471069162345,
"density_atomic": 0.09739727652300091,
"volume": 492.8269219998624,
"volume_molar": 6.183068947084816,
"formula_full": "Li8 Mn3 Fe5 B8 O24",
"formula_reduced": "Li8Mn3Fe5(BO3)8",
"formula_anonymous": "A3B5C8D8E24",
"energy": -372.29973876,
"energy_per_atom": -7.7562445575000005,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -339.52773876,
"band_gap": 2.9096,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 35.053411,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:03.984000Z",
"spacegroup": 1
},
{
"id": "mp-1212243",
"created_at": "2022-09-04T14:43:47.903971Z",
"structure_string": "Ho4 Tl4 Mo8 O32\n1.0\n5.134882 0.000000 0.000000\n0.000000 8.160552 0.000000\n0.000000 0.000000 18.840142\nHo Tl Mo O\n4 4 8 32\ndirect\n0.000000 0.750000 0.006473 Ho\n0.000000 0.250000 0.993527 Ho\n0.500000 0.250000 0.493527 Ho\n0.500000 0.750000 0.506473 Ho\n0.000000 0.750000 0.769434 Tl\n0.000000 0.250000 0.230566 Tl\n0.500000 0.250000 0.730566 Tl\n0.500000 0.750000 0.269434 Tl\n0.022399 0.515415 0.400603 Mo\n0.977601 0.484585 0.599397 Mo\n0.477601 0.015415 0.099397 Mo\n0.977601 0.984585 0.400603 Mo\n0.522399 0.984585 0.900603 Mo\n0.022399 0.015415 0.599397 Mo\n0.522399 0.484585 0.099397 Mo\n0.477601 0.515415 0.900603 Mo\n0.099262 0.975910 0.313214 O\n0.900738 0.024090 0.686786 O\n0.400738 0.475910 0.186786 O\n0.900738 0.524090 0.313214 O\n0.599262 0.524090 0.813214 O\n0.099262 0.475910 0.686786 O\n0.599262 0.024090 0.186786 O\n0.400738 0.975910 0.813214 O\n0.267424 0.839044 0.096950 O\n0.732576 0.160956 0.903050 O\n0.232576 0.339044 0.403050 O\n0.732576 0.660956 0.096950 O\n0.767424 0.660956 0.596950 O\n0.267424 0.339044 0.903050 O\n0.767424 0.160956 0.403050 O\n0.232576 0.839044 0.596950 O\n0.245922 0.505556 0.035623 O\n0.754078 0.494444 0.964377 O\n0.254078 0.005556 0.464377 O\n0.754078 0.994444 0.035623 O\n0.745922 0.994444 0.535623 O\n0.245922 0.005556 0.964377 O\n0.745922 0.494444 0.464377 O\n0.254078 0.505556 0.535623 O\n0.242556 0.689330 0.410933 O\n0.757444 0.310670 0.589067 O\n0.257444 0.189330 0.089067 O\n0.757444 0.810670 0.410933 O\n0.742556 0.810670 0.910933 O\n0.242556 0.189330 0.589067 O\n0.742556 0.310670 0.089067 O\n0.257444 0.689330 0.910933 O\n",
"nsites": 48,
"nelements": 4,
"elements": [
"Ho",
"Tl",
"Mo",
"O"
],
"chemical_system": "Ho-Mo-O-Tl",
"density": 5.798466284736662,
"density_atomic": 0.06080048745572932,
"volume": 789.4673547634014,
"volume_molar": 9.90475736627096,
"formula_full": "Ho4 Tl4 Mo8 O32",
"formula_reduced": "HoTl(MoO4)2",
"formula_anonymous": "ABC2D8",
"energy": -387.12167937,
"energy_per_atom": -8.065034986875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -339.52167937,
"band_gap": 3.291,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 9.83e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:18.419000Z",
"spacegroup": 60
},
{
"id": "mp-1201258",
"created_at": "2022-09-04T14:42:53.790319Z",
"structure_string": "Na4 Ca2 P4 H32 S12 O16\n1.0\n-7.358109 -4.706918 0.000000\n7.358109 -4.706918 0.000000\n1.254504 4.706918 12.937930\nNa Ca P H S O\n4 2 4 32 12 16\ndirect\n0.000000 0.500000 0.000000 Na\n0.000000 0.000000 0.500000 Na\n0.424921 0.174921 0.250000 Na\n0.575079 0.825079 0.750000 Na\n0.000653 0.750653 0.250000 Ca\n0.999347 0.249347 0.750000 Ca\n0.603565 0.958970 0.041789 P\n0.417181 0.561776 0.458211 P\n0.396435 0.041030 0.958211 P\n0.582819 0.438224 0.541789 P\n0.627790 0.705063 0.201295 H\n0.003767 0.426495 0.298705 H\n0.372210 0.294937 0.798705 H\n0.996233 0.573505 0.701295 H\n0.657251 0.634272 0.298592 H\n0.835680 0.358659 0.201408 H\n0.342749 0.365728 0.701408 H\n0.164320 0.641341 0.798592 H\n0.026608 0.025235 0.126479 H\n0.398756 0.900129 0.373521 H\n0.973392 0.974765 0.873521 H\n0.601244 0.099871 0.626479 H\n0.116866 0.926430 0.080774 H\n0.345655 0.036092 0.419226 H\n0.883134 0.073570 0.919226 H\n0.654345 0.963908 0.580774 H\n0.705408 0.478022 0.058262 H\n0.919760 0.647146 0.441738 H\n0.294592 0.521978 0.941738 H\n0.080240 0.352854 0.558262 H\n0.755930 0.653075 0.026514 H\n0.126561 0.729416 0.473486 H\n0.244070 0.346925 0.973486 H\n0.873439 0.270584 0.526514 H\n0.220897 0.572966 0.218212 H\n0.854754 0.002685 0.281788 H\n0.779103 0.427034 0.781788 H\n0.145246 0.997315 0.718212 H\n0.304626 0.735665 0.172936 H\n0.062729 0.131690 0.327064 H\n0.695374 0.264335 0.827064 H\n0.937271 0.868310 0.672936 H\n0.548969 0.734810 0.947378 S\n0.287432 0.601591 0.552622 S\n0.451031 0.265190 0.052622 S\n0.712568 0.398409 0.447378 S\n0.851954 0.156493 0.063922 S\n0.592572 0.788033 0.436078 S\n0.148046 0.843507 0.936078 S\n0.407428 0.211967 0.563922 S\n0.570599 0.936513 0.182075 S\n0.254438 0.388524 0.317925 S\n0.429401 0.063487 0.817925 S\n0.745562 0.611476 0.682075 S\n0.684933 0.638001 0.234058 O\n0.903943 0.450875 0.265942 O\n0.315067 0.361999 0.765942 O\n0.096057 0.549125 0.734058 O\n0.101632 0.966397 0.146482 O\n0.319915 0.955150 0.353518 O\n0.898368 0.033603 0.853518 O\n0.680085 0.044850 0.646482 O\n0.812182 0.586635 0.061593 O\n0.025042 0.750589 0.438407 O\n0.187818 0.413365 0.938407 O\n0.974958 0.249411 0.561593 O\n0.189132 0.648270 0.176932 O\n0.971338 0.012200 0.323068 O\n0.810868 0.351730 0.823068 O\n0.028662 0.987800 0.676932 O\n",
"nsites": 70,
"nelements": 6,
"elements": [
"Na",
"Ca",
"P",
"H",
"S",
"O"
],
"chemical_system": "Ca-H-Na-O-P-S",
"density": 1.7955220449274432,
"density_atomic": 0.07810887771385275,
"volume": 896.1849414408546,
"volume_molar": 7.7099312347845474,
"formula_full": "Na4 Ca2 P4 H32 S12 O16",
"formula_reduced": "Na2CaP2H16(S3O4)2",
"formula_anonymous": "AB2C2D6E8F16",
"energy": -356.54277965000006,
"energy_per_atom": -5.093468280714286,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -339.51477965,
"band_gap": 3.2278,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.2548115,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:58.753000Z",
"spacegroup": 15
},
{
"id": "mp-1177997",
"created_at": "2022-09-04T14:42:16.479308Z",
"structure_string": "Li8 Fe12 Bi4 O32\n1.0\n8.688468 0.000000 0.000000\n0.000000 8.688468 0.000000\n0.000000 0.000000 8.688468\nLi Fe Bi O\n8 12 4 32\ndirect\n0.501135 0.501135 0.501135 Li\n0.748865 0.748865 0.748865 Li\n0.751135 0.251135 0.248865 Li\n0.998865 0.498865 0.001135 Li\n0.001135 0.998865 0.498865 Li\n0.248865 0.751135 0.251135 Li\n0.251135 0.248865 0.751135 Li\n0.498865 0.001135 0.998865 Li\n0.610772 0.639228 0.125000 Fe\n0.625000 0.889228 0.360772 Fe\n0.639228 0.125000 0.610772 Fe\n0.860772 0.875000 0.110772 Fe\n0.875000 0.110772 0.860772 Fe\n0.889228 0.360772 0.625000 Fe\n0.110772 0.860772 0.875000 Fe\n0.125000 0.610772 0.639228 Fe\n0.139228 0.375000 0.389228 Fe\n0.360772 0.625000 0.889228 Fe\n0.375000 0.389228 0.139228 Fe\n0.389228 0.139228 0.375000 Fe\n0.625000 0.375000 0.875000 Bi\n0.875000 0.625000 0.375000 Bi\n0.125000 0.125000 0.125000 Bi\n0.375000 0.875000 0.625000 Bi\n0.604938 0.621962 0.887732 O\n0.612268 0.395062 0.121962 O\n0.619045 0.119045 0.380955 O\n0.628038 0.645062 0.362268 O\n0.621962 0.887732 0.604938 O\n0.630955 0.869045 0.130955 O\n0.637732 0.128038 0.854938 O\n0.645062 0.362268 0.628038 O\n0.854938 0.637732 0.128038 O\n0.862268 0.871962 0.354938 O\n0.869045 0.130955 0.630955 O\n0.878038 0.112268 0.104938 O\n0.871962 0.354938 0.862268 O\n0.880955 0.880955 0.880955 O\n0.887732 0.604938 0.621962 O\n0.895062 0.378038 0.387732 O\n0.104938 0.878038 0.112268 O\n0.112268 0.104938 0.878038 O\n0.119045 0.380955 0.619045 O\n0.128038 0.854938 0.637732 O\n0.121962 0.612268 0.395062 O\n0.130955 0.630955 0.869045 O\n0.137732 0.371962 0.145062 O\n0.145062 0.137732 0.371962 O\n0.354938 0.862268 0.871962 O\n0.362268 0.628038 0.645062 O\n0.369045 0.369045 0.369045 O\n0.378038 0.387732 0.895062 O\n0.371962 0.145062 0.137732 O\n0.380955 0.619045 0.119045 O\n0.387732 0.895062 0.378038 O\n0.395062 0.121962 0.612268 O\n",
"nsites": 56,
"nelements": 4,
"elements": [
"Li",
"Fe",
"Bi",
"O"
],
"chemical_system": "Bi-Fe-Li-O",
"density": 5.249745674618173,
"density_atomic": 0.08538044405870769,
"volume": 655.8878981877201,
"volume_molar": 7.053302224405356,
"formula_full": "Li8 Fe12 Bi4 O32",
"formula_reduced": "Li2Fe3BiO8",
"formula_anonymous": "AB2C3D8",
"energy": -388.55821537,
"energy_per_atom": -6.9385395601785715,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -339.50221537,
"band_gap": 1.142,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 59.9980313,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:44.177000Z",
"spacegroup": 212
},
{
"id": "mp-1196433",
"created_at": "2022-09-04T14:42:20.067366Z",
"structure_string": "Dy8 B8 O22 F4\n1.0\n2.313903 6.762403 0.000000\n-2.313903 6.762403 0.000000\n0.000000 0.313981 13.666824\nDy B O F\n8 8 22 4\ndirect\n0.458663 0.423497 0.370179 Dy\n0.576503 0.541337 0.129821 Dy\n0.541337 0.576503 0.629821 Dy\n0.423497 0.458663 0.870179 Dy\n0.734331 0.704635 0.369622 Dy\n0.295365 0.265669 0.130378 Dy\n0.265669 0.295365 0.630378 Dy\n0.704635 0.734331 0.869622 Dy\n0.068077 0.119267 0.286324 B\n0.880733 0.931923 0.213676 B\n0.931923 0.880733 0.713676 B\n0.119267 0.068077 0.786324 B\n0.861425 0.946417 0.522839 B\n0.053583 0.138575 0.977161 B\n0.138575 0.053583 0.477161 B\n0.946417 0.861425 0.022839 B\n0.950041 0.225839 0.395142 O\n0.774161 0.049959 0.104858 O\n0.049959 0.774161 0.604858 O\n0.225839 0.950041 0.895142 O\n0.637356 0.010334 0.257092 O\n0.989666 0.362644 0.242908 O\n0.362644 0.989666 0.742908 O\n0.010334 0.637356 0.757092 O\n0.587434 0.255047 0.533542 O\n0.744953 0.412566 0.966458 O\n0.412566 0.744953 0.466458 O\n0.255047 0.587434 0.033542 O\n0.839880 0.160120 0.250000 O\n0.160120 0.839880 0.750000 O\n0.948056 0.820465 0.431863 O\n0.179535 0.051944 0.068137 O\n0.051944 0.179535 0.568137 O\n0.820465 0.948056 0.931863 O\n0.379122 0.817610 0.276351 O\n0.182390 0.620878 0.223649 O\n0.620878 0.182390 0.723649 O\n0.817610 0.379122 0.776351 O\n0.296238 0.241765 0.424212 F\n0.758235 0.703762 0.075788 F\n0.703762 0.758235 0.575788 F\n0.241765 0.296238 0.924212 F\n",
"nsites": 42,
"nelements": 4,
"elements": [
"Dy",
"B",
"O",
"F"
],
"chemical_system": "B-Dy-F-O",
"density": 7.044573659242328,
"density_atomic": 0.0981986450242084,
"volume": 427.70447585754323,
"volume_molar": 6.132610850705112,
"formula_full": "Dy8 B8 O22 F4",
"formula_reduced": "Dy4B4O11F2",
"formula_anonymous": "A2B4C4D11",
"energy": -356.44122396000006,
"energy_per_atom": -8.48669580857143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -339.47922396,
"band_gap": 5.4755,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0006664,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:44.955000Z",
"spacegroup": 15
},
{
"id": "mp-32465",
"created_at": "2022-09-04T14:45:33.378788Z",
"structure_string": "Li4 V4 P8 O32\n1.0\n13.658165 0.000000 0.000000\n0.000000 6.227814 0.000000\n0.000000 1.299449 7.444476\nLi V P O\n4 4 8 32\ndirect\n0.761081 0.668242 0.883238 Li\n0.238919 0.331758 0.116762 Li\n0.738919 0.168242 0.883238 Li\n0.261081 0.831758 0.116762 Li\n0.911088 0.225187 0.223395 V\n0.088912 0.774813 0.776605 V\n0.411088 0.274813 0.776605 V\n0.588912 0.725187 0.223395 V\n0.977376 0.734851 0.175272 P\n0.877242 0.028374 0.638877 P\n0.522624 0.234851 0.175272 P\n0.622758 0.528374 0.638877 P\n0.022624 0.265149 0.824728 P\n0.377242 0.471626 0.361123 P\n0.477376 0.765149 0.824728 P\n0.122758 0.971626 0.361123 P\n0.493113 0.768471 0.024799 O\n0.684036 0.781632 0.089832 O\n0.955444 0.857946 0.637024 O\n0.593081 0.416802 0.201286 O\n0.419956 0.271666 0.265533 O\n0.562522 0.014110 0.267742 O\n0.651476 0.648973 0.447490 O\n0.580044 0.728334 0.734467 O\n0.919956 0.228334 0.734467 O\n0.848524 0.148973 0.447490 O\n0.544556 0.357946 0.637024 O\n0.151476 0.851027 0.552510 O\n0.080044 0.771666 0.265533 O\n0.815964 0.281632 0.089832 O\n0.713592 0.454088 0.747583 O\n0.348524 0.351027 0.552510 O\n0.406919 0.583198 0.798714 O\n0.315964 0.218368 0.910168 O\n0.506887 0.231529 0.975201 O\n0.062522 0.485890 0.732258 O\n0.993113 0.731529 0.975201 O\n0.184036 0.718368 0.910168 O\n0.093081 0.083198 0.798714 O\n0.937478 0.514110 0.267742 O\n0.906919 0.916802 0.201286 O\n0.006887 0.268471 0.024799 O\n0.437478 0.985890 0.732258 O\n0.455444 0.642054 0.362976 O\n0.044556 0.142054 0.362976 O\n0.786408 0.954088 0.747583 O\n0.213592 0.045912 0.252417 O\n0.286408 0.545912 0.252417 O\n",
"nsites": 48,
"nelements": 4,
"elements": [
"Li",
"V",
"P",
"O"
],
"chemical_system": "Li-O-P-V",
"density": 2.5995158727990635,
"density_atomic": 0.07580172952496618,
"volume": 633.2309341858835,
"volume_molar": 7.944595456778515,
"formula_full": "Li4 V4 P8 O32",
"formula_reduced": "LiV(PO4)2",
"formula_anonymous": "ABC2D8",
"energy": -368.26217518,
"energy_per_atom": -7.672128649583333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -339.47817518,
"band_gap": 1.961,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:00.555000Z",
"spacegroup": 14
},
{
"id": "mp-1199670",
"created_at": "2022-09-04T14:46:55.438682Z",
"structure_string": "Rb10 Er2 Mo8 O32\n1.0\n8.111946 0.000000 0.000000\n0.000000 11.428765 0.000000\n0.000000 4.640777 10.687851\nRb Er Mo O\n10 2 8 32\ndirect\n0.385150 0.250000 0.500000 Rb\n0.614850 0.750000 0.500000 Rb\n0.350709 0.841760 0.107056 Rb\n0.350709 0.658240 0.892944 Rb\n0.649291 0.158240 0.892944 Rb\n0.649291 0.341760 0.107056 Rb\n0.868866 0.144615 0.409288 Rb\n0.868866 0.355385 0.590712 Rb\n0.131134 0.855385 0.590712 Rb\n0.131134 0.644615 0.409288 Rb\n0.093642 0.250000 0.000000 Er\n0.906358 0.750000 0.000000 Er\n0.855026 0.943280 0.196780 Mo\n0.855026 0.556720 0.803220 Mo\n0.144974 0.056720 0.803220 Mo\n0.144974 0.443280 0.196780 Mo\n0.349524 0.053565 0.285228 Mo\n0.349524 0.446435 0.714772 Mo\n0.650476 0.946435 0.714772 Mo\n0.650476 0.553565 0.285228 Mo\n0.893597 0.114872 0.117342 O\n0.893597 0.385128 0.882658 O\n0.106403 0.885128 0.882658 O\n0.106403 0.614872 0.117342 O\n0.904641 0.893228 0.357581 O\n0.904641 0.606772 0.642419 O\n0.095359 0.106772 0.642419 O\n0.095359 0.393228 0.357581 O\n0.972260 0.851663 0.126705 O\n0.972260 0.648337 0.873295 O\n0.027740 0.148337 0.873295 O\n0.027740 0.351663 0.126705 O\n0.644089 0.914878 0.178056 O\n0.644089 0.585122 0.821944 O\n0.355911 0.085122 0.821944 O\n0.355911 0.414878 0.178056 O\n0.292026 0.120419 0.116375 O\n0.292026 0.379581 0.883625 O\n0.707974 0.879581 0.883625 O\n0.707974 0.620419 0.116375 O\n0.332719 0.883569 0.350977 O\n0.332719 0.616431 0.649023 O\n0.667281 0.116431 0.649023 O\n0.667281 0.383569 0.350977 O\n0.551013 0.101213 0.312414 O\n0.551013 0.398787 0.687586 O\n0.448987 0.898787 0.687586 O\n0.448987 0.601213 0.312414 O\n0.207349 0.109792 0.367628 O\n0.207349 0.390208 0.632372 O\n0.792651 0.890208 0.632372 O\n0.792651 0.609792 0.367628 O\n",
"nsites": 52,
"nelements": 4,
"elements": [
"Rb",
"Er",
"Mo",
"O"
],
"chemical_system": "Er-Mo-O-Rb",
"density": 4.137158000478173,
"density_atomic": 0.05247936835986426,
"volume": 990.8655844221083,
"volume_molar": 11.475253891595385,
"formula_full": "Rb10 Er2 Mo8 O32",
"formula_reduced": "Rb5Er(MoO4)4",
"formula_anonymous": "AB4C5D16",
"energy": -387.06991477,
"energy_per_atom": -7.443652207115385,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -339.46991477,
"band_gap": 4.061100000000001,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0025925,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:50.080000Z",
"spacegroup": 13
},
{
"id": "mp-1228898",
"created_at": "2022-09-04T14:43:05.897737Z",
"structure_string": "Ba5 Eu5 Fe10 O26\n1.0\n8.798139 0.000000 0.000000\n-3.648074 -8.175739 0.000000\n-1.835380 0.803395 -8.730088\nBa Eu Fe O\n5 5 10 26\ndirect\n0.000000 0.500000 0.500000 Ba\n0.999800 0.900931 0.697815 Ba\n0.996884 0.297976 0.897582 Ba\n0.003116 0.702024 0.102418 Ba\n0.000200 0.099069 0.302185 Ba\n0.500093 0.288280 0.404614 Eu\n0.499907 0.711720 0.595386 Eu\n0.499673 0.095131 0.788289 Eu\n0.500000 0.500000 0.000000 Eu\n0.500327 0.904869 0.211711 Eu\n0.247200 0.302191 0.649882 Fe\n0.250223 0.699899 0.853549 Fe\n0.250247 0.100662 0.046901 Fe\n0.249870 0.496551 0.249118 Fe\n0.259889 0.903676 0.452107 Fe\n0.750130 0.503449 0.750882 Fe\n0.749753 0.899338 0.953099 Fe\n0.749777 0.300101 0.146451 Fe\n0.752800 0.697809 0.350118 Fe\n0.740111 0.096324 0.547893 Fe\n0.301659 0.420601 0.460349 O\n0.283453 0.808696 0.665173 O\n0.300916 0.221208 0.860778 O\n0.301683 0.619934 0.059637 O\n0.283507 0.017884 0.248270 O\n0.698341 0.579399 0.539651 O\n0.716493 0.982116 0.751730 O\n0.698317 0.380066 0.940363 O\n0.699084 0.778792 0.139222 O\n0.716547 0.191304 0.334827 O\n0.300369 0.519292 0.761024 O\n0.301637 0.920746 0.960553 O\n0.300876 0.321079 0.159230 O\n0.283259 0.704721 0.351582 O\n0.282720 0.121549 0.561255 O\n0.699124 0.678921 0.840770 O\n0.698363 0.079254 0.039447 O\n0.699631 0.480708 0.238976 O\n0.717280 0.878451 0.438745 O\n0.716741 0.295279 0.648418 O\n0.997794 0.201706 0.601012 O\n0.000129 0.601058 0.803904 O\n0.000000 0.000000 0.000000 O\n0.999871 0.398942 0.196096 O\n0.002206 0.798294 0.398988 O\n0.500000 0.000000 0.500000 O\n",
"nsites": 46,
"nelements": 4,
"elements": [
"Ba",
"Eu",
"Fe",
"O"
],
"chemical_system": "Ba-Eu-Fe-O",
"density": 6.401586042335048,
"density_atomic": 0.07325231806895895,
"volume": 627.9664755004217,
"volume_molar": 8.221092408749199,
"formula_full": "Ba5 Eu5 Fe10 O26",
"formula_reduced": "Ba5Eu5(Fe5O13)2",
"formula_anonymous": "A5B5C10D26",
"energy": -379.88988577,
"energy_per_atom": -8.258475777608695,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -339.46788577,
"band_gap": 0.0384999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 69.7778897,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:59.717000Z",
"spacegroup": 2
},
{
"id": "mp-1213125",
"created_at": "2022-09-04T14:44:24.589819Z",
"structure_string": "Er4 Tl4 Mo8 O32\n1.0\n5.112482 0.000000 0.000000\n0.000000 8.097909 0.000000\n0.000000 0.000000 18.754915\nEr Tl Mo O\n4 4 8 32\ndirect\n0.000000 0.750000 0.006134 Er\n0.000000 0.250000 0.993866 Er\n0.500000 0.250000 0.493866 Er\n0.500000 0.750000 0.506134 Er\n0.000000 0.750000 0.769809 Tl\n0.000000 0.250000 0.230191 Tl\n0.500000 0.250000 0.730191 Tl\n0.500000 0.750000 0.269809 Tl\n0.022465 0.515880 0.400445 Mo\n0.977535 0.484120 0.599555 Mo\n0.477535 0.015880 0.099555 Mo\n0.977535 0.984120 0.400445 Mo\n0.522465 0.984120 0.900445 Mo\n0.022465 0.015880 0.599555 Mo\n0.522465 0.484120 0.099555 Mo\n0.477535 0.515880 0.900445 Mo\n0.099664 0.975307 0.312963 O\n0.900336 0.024693 0.687037 O\n0.400336 0.475307 0.187037 O\n0.900336 0.524693 0.312963 O\n0.599664 0.524693 0.812963 O\n0.099664 0.475307 0.687037 O\n0.599664 0.024693 0.187037 O\n0.400336 0.975307 0.812963 O\n0.267181 0.838335 0.097120 O\n0.732819 0.161665 0.902880 O\n0.232819 0.338335 0.402880 O\n0.732819 0.661665 0.097120 O\n0.767181 0.661665 0.597120 O\n0.267181 0.338335 0.902880 O\n0.767181 0.161665 0.402880 O\n0.232819 0.838335 0.597120 O\n0.245591 0.505627 0.035072 O\n0.754409 0.494373 0.964928 O\n0.254409 0.005627 0.464928 O\n0.754409 0.994373 0.035072 O\n0.745591 0.994373 0.535072 O\n0.245591 0.005627 0.964928 O\n0.745591 0.494373 0.464928 O\n0.254409 0.505627 0.535072 O\n0.243560 0.690674 0.410081 O\n0.756440 0.309326 0.589919 O\n0.256440 0.190674 0.089919 O\n0.756440 0.809326 0.410081 O\n0.743560 0.809326 0.910081 O\n0.243560 0.190674 0.589919 O\n0.743560 0.309326 0.089919 O\n0.256440 0.690674 0.910081 O\n",
"nsites": 48,
"nelements": 4,
"elements": [
"Er",
"Tl",
"Mo",
"O"
],
"chemical_system": "Er-Mo-O-Tl",
"density": 5.915513906648715,
"density_atomic": 0.061818925639718976,
"volume": 776.4612455373982,
"volume_molar": 9.741581073564861,
"formula_full": "Er4 Tl4 Mo8 O32",
"formula_reduced": "ErTl(MoO4)2",
"formula_anonymous": "ABC2D8",
"energy": -387.03765337,
"energy_per_atom": -8.063284445208334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -339.43765337,
"band_gap": 3.252,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004972,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:34.057000Z",
"spacegroup": 60
}
]
}