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=1733",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=energy_uncorrected&page=1731",
"results": [
{
"id": "mp-779348",
"created_at": "2022-09-04T14:40:43.459805Z",
"structure_string": "Ta8 Cr4 N4 O20\n1.0\n0.000005 4.760122 0.000002\n-0.032634 0.000004 9.259250\n9.530800 0.000009 -0.033586\nTa Cr N O\n8 4 4 20\ndirect\n0.994687 0.339147 0.001504 Ta\n0.994690 0.339154 0.501513 Ta\n0.494685 0.160844 0.248492 Ta\n0.494686 0.160854 0.748493 Ta\n0.999288 0.683109 0.491138 Ta\n0.999286 0.683109 0.991153 Ta\n0.499290 0.816881 0.258858 Ta\n0.499286 0.816901 0.758853 Ta\n0.000303 0.002821 0.999119 Cr\n0.500317 0.497186 0.750888 Cr\n0.000350 0.002841 0.499104 Cr\n0.500358 0.497155 0.250888 Cr\n0.700536 0.663374 0.348212 N\n0.700539 0.663390 0.848219 N\n0.200532 0.836620 0.401784 N\n0.200528 0.836615 0.901785 N\n0.804935 0.492784 0.100404 O\n0.804932 0.492786 0.600398 O\n0.304929 0.007214 0.149603 O\n0.304933 0.007214 0.649595 O\n0.805756 0.835527 0.098970 O\n0.805764 0.835519 0.598960 O\n0.305770 0.664476 0.151033 O\n0.305775 0.664481 0.651030 O\n0.801433 0.173051 0.098775 O\n0.801437 0.173053 0.598771 O\n0.301436 0.326945 0.151228 O\n0.301434 0.326950 0.651226 O\n0.695281 0.003638 0.344634 O\n0.695285 0.003634 0.844633 O\n0.195284 0.496361 0.405366 O\n0.195286 0.496368 0.905369 O\n0.697743 0.328444 0.349645 O\n0.697743 0.328449 0.849646 O\n0.197743 0.171554 0.400355 O\n0.197742 0.171551 0.900355 O\n",
"nsites": 36,
"nelements": 4,
"elements": [
"Ta",
"Cr",
"N",
"O"
],
"chemical_system": "Cr-N-O-Ta",
"density": 8.030926459666462,
"density_atomic": 0.08570075436577929,
"volume": 420.06631407640174,
"volume_molar": 7.026940199729059,
"formula_full": "Ta8 Cr4 N4 O20",
"formula_reduced": "Ta2CrNO5",
"formula_anonymous": "ABC2D5",
"energy": -362.22724639,
"energy_per_atom": -10.061867955277778,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -339.04724638999994,
"band_gap": 1.2699000000000005,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:10.083000Z",
"spacegroup": 4
},
{
"id": "mp-1197562",
"created_at": "2022-09-04T14:47:10.412363Z",
"structure_string": "Pr8 B8 O22 F4\n1.0\n2.384195 7.044852 0.000000\n-2.384195 7.044852 0.000000\n0.000000 0.246567 14.123433\nPr B O F\n8 8 22 4\ndirect\n0.466129 0.416946 0.370779 Pr\n0.583054 0.533871 0.129221 Pr\n0.533871 0.583054 0.629221 Pr\n0.416946 0.466129 0.870779 Pr\n0.742113 0.699774 0.371794 Pr\n0.300226 0.257888 0.128206 Pr\n0.257887 0.300226 0.628206 Pr\n0.699774 0.742112 0.871794 Pr\n0.073197 0.111443 0.284938 B\n0.888557 0.926803 0.215062 B\n0.926803 0.888557 0.715062 B\n0.111443 0.073197 0.784938 B\n0.857124 0.954766 0.527212 B\n0.045234 0.142876 0.972788 B\n0.142876 0.045234 0.472788 B\n0.954766 0.857124 0.027212 B\n0.963489 0.211759 0.392373 O\n0.788241 0.036511 0.107627 O\n0.036511 0.788241 0.607627 O\n0.211759 0.963489 0.892373 O\n0.648261 0.011139 0.257290 O\n0.988861 0.351739 0.242710 O\n0.351739 0.988861 0.742710 O\n0.011139 0.648261 0.757290 O\n0.586837 0.253611 0.537110 O\n0.746389 0.413163 0.962890 O\n0.413163 0.746389 0.462890 O\n0.253611 0.586837 0.037110 O\n0.857999 0.142001 0.250000 O\n0.142001 0.857999 0.750000 O\n0.944212 0.830752 0.439049 O\n0.169248 0.055788 0.060951 O\n0.055788 0.169248 0.560951 O\n0.830752 0.944212 0.939049 O\n0.376677 0.823338 0.274433 O\n0.176662 0.623323 0.225567 O\n0.623323 0.176662 0.725567 O\n0.823338 0.376677 0.774433 O\n0.292325 0.246823 0.425424 F\n0.753177 0.707675 0.074576 F\n0.707675 0.753177 0.574576 F\n0.246823 0.292325 0.925424 F\n",
"nsites": 42,
"nelements": 4,
"elements": [
"Pr",
"B",
"O",
"F"
],
"chemical_system": "B-F-O-Pr",
"density": 5.746015762263444,
"density_atomic": 0.08852488557258652,
"volume": 474.44286121739003,
"volume_molar": 6.8027659353054,
"formula_full": "Pr8 B8 O22 F4",
"formula_reduced": "Pr4B4O11F2",
"formula_anonymous": "A2B4C4D11",
"energy": -356.00363281000006,
"energy_per_atom": -8.476276971666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -339.04163281,
"band_gap": 5.0600000000000005,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:51.145000Z",
"spacegroup": 15
},
{
"id": "mp-732235",
"created_at": "2022-09-04T14:41:04.728960Z",
"structure_string": "Ca4 Y6 Si6 O26\n1.0\n6.913782 0.000000 0.000000\n0.000000 9.468575 0.000000\n0.000000 4.726383 8.205275\nCa Y Si O\n4 6 6 26\ndirect\n0.982791 0.330924 0.335873 Ca\n0.482791 0.669076 0.664127 Ca\n0.487342 0.331156 0.334029 Ca\n0.987342 0.668844 0.665971 Ca\n0.232715 0.993402 0.761572 Y\n0.732715 0.006598 0.238428 Y\n0.233363 0.757547 0.246484 Y\n0.733363 0.242453 0.753516 Y\n0.733497 0.754042 0.005589 Y\n0.233497 0.245958 0.994411 Y\n0.234305 0.607653 0.023400 Si\n0.734305 0.392347 0.976600 Si\n0.234015 0.367222 0.610382 Si\n0.734015 0.632778 0.389618 Si\n0.733407 0.977407 0.631856 Si\n0.233407 0.022593 0.368144 Si\n0.733048 0.524773 0.299098 O\n0.233048 0.475227 0.700902 O\n0.236371 0.114135 0.476465 O\n0.736371 0.885865 0.523535 O\n0.236896 0.407945 0.116881 O\n0.736896 0.592055 0.883119 O\n0.233747 0.699292 0.824948 O\n0.733747 0.300708 0.175052 O\n0.237438 0.473874 0.410528 O\n0.737438 0.526126 0.589472 O\n0.732700 0.176283 0.526144 O\n0.232700 0.823717 0.473856 O\n0.047603 0.666933 0.089594 O\n0.547603 0.333067 0.910406 O\n0.419037 0.671749 0.087151 O\n0.919037 0.328251 0.912849 O\n0.047072 0.242232 0.668086 O\n0.547072 0.757768 0.331914 O\n0.418187 0.239031 0.675381 O\n0.918187 0.760969 0.324619 O\n0.546820 0.909727 0.757067 O\n0.046820 0.090273 0.242933 O\n0.918898 0.912390 0.758638 O\n0.418898 0.087610 0.241362 O\n0.230049 0.999489 0.001935 O\n0.730049 0.000511 0.998065 O\n",
"nsites": 42,
"nelements": 4,
"elements": [
"Ca",
"Y",
"Si",
"O"
],
"chemical_system": "Ca-O-Si-Y",
"density": 3.951569130139417,
"density_atomic": 0.07819083378628652,
"volume": 537.1473607097685,
"volume_molar": 7.701850035849332,
"formula_full": "Ca4 Y6 Si6 O26",
"formula_reduced": "Ca2Y3Si3O13",
"formula_anonymous": "A2B3C3D13",
"energy": -356.90317797,
"energy_per_atom": -8.497694713571429,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -339.0411779699999,
"band_gap": 0.2759,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9997816,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:12.437000Z",
"spacegroup": 173
},
{
"id": "mp-1199870",
"created_at": "2022-09-04T14:41:17.072027Z",
"structure_string": "Ca4 Y6 Si6 O26\n1.0\n0.000000 0.000000 6.912220\n-4.691848 8.226141 0.000000\n-4.751960 -8.159997 0.000000\nCa Y Si O\n4 6 6 26\ndirect\n0.018045 0.664597 0.333497 Ca\n0.518045 0.335403 0.666503 Ca\n0.512993 0.665928 0.334597 Ca\n0.012993 0.334072 0.665403 Ca\n0.767341 0.240066 0.246904 Y\n0.267341 0.759934 0.753096 Y\n0.766613 0.752105 0.995711 Y\n0.266613 0.247895 0.004289 Y\n0.266526 0.993898 0.241004 Y\n0.766526 0.006102 0.758996 Y\n0.766018 0.976833 0.369055 Si\n0.266018 0.023167 0.630945 Si\n0.766148 0.389364 0.022235 Si\n0.266148 0.610636 0.977765 Si\n0.266990 0.368081 0.390626 Si\n0.766990 0.631919 0.609374 Si\n0.267151 0.700333 0.176359 O\n0.767151 0.299667 0.823641 O\n0.763455 0.524494 0.409311 O\n0.263455 0.475506 0.590689 O\n0.763183 0.883833 0.475672 O\n0.263183 0.116167 0.524328 O\n0.766835 0.174919 0.475758 O\n0.266835 0.825081 0.524242 O\n0.762749 0.588887 0.115652 O\n0.262749 0.411113 0.884348 O\n0.267425 0.474551 0.298576 O\n0.767425 0.525449 0.701424 O\n0.952156 0.909709 0.242663 O\n0.452156 0.090291 0.757337 O\n0.581419 0.912058 0.240934 O\n0.081419 0.087942 0.759066 O\n0.952300 0.330883 0.089555 O\n0.452300 0.669117 0.910445 O\n0.582296 0.324661 0.085825 O\n0.082296 0.675339 0.914175 O\n0.452727 0.242267 0.331889 O\n0.952727 0.757733 0.668111 O\n0.081437 0.240853 0.327963 O\n0.581437 0.759147 0.672037 O\n0.766893 0.998327 0.999359 O\n0.266893 0.001673 0.000641 O\n",
"nsites": 42,
"nelements": 4,
"elements": [
"Ca",
"Y",
"Si",
"O"
],
"chemical_system": "Ca-O-Si-Y",
"density": 3.968629515995785,
"density_atomic": 0.07852841254320381,
"volume": 534.8382660466102,
"volume_molar": 7.668741242778609,
"formula_full": "Ca4 Y6 Si6 O26",
"formula_reduced": "Ca2Y3Si3O13",
"formula_anonymous": "A2B3C3D13",
"energy": -356.90262767,
"energy_per_atom": -8.497681611190476,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -339.04062767,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9988245,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:18.302000Z",
"spacegroup": 11
},
{
"id": "mp-1516367",
"created_at": "2022-09-04T14:42:28.749132Z",
"structure_string": "La4 Eu8 Sb4 O24\n1.0\n8.539186 0.000000 0.000000\n0.000000 8.539186 -0.000000\n0.000000 -0.000000 8.539186\nLa Eu Sb O\n4 8 4 24\ndirect\n0.750000 0.750000 0.750000 La\n0.750000 0.250000 0.250000 La\n0.250000 0.750000 0.250000 La\n0.250000 0.250000 0.750000 La\n0.500000 0.500000 0.500000 Eu\n0.000000 0.000000 -0.000000 Eu\n0.000000 0.000000 0.500000 Eu\n0.000000 0.500000 -0.000000 Eu\n0.500000 0.000000 -0.000000 Eu\n0.500000 0.500000 -0.000000 Eu\n0.500000 0.000000 0.500000 Eu\n0.000000 0.500000 0.500000 Eu\n0.250000 0.250000 0.250000 Sb\n0.250000 0.750000 0.750000 Sb\n0.750000 0.250000 0.750000 Sb\n0.750000 0.750000 0.250000 Sb\n0.211917 0.297510 0.478873 O\n0.211917 0.702490 0.521127 O\n0.788083 0.297510 0.521127 O\n0.788083 0.702490 0.478873 O\n0.297510 0.478873 0.211917 O\n0.702490 0.521127 0.211917 O\n0.297510 0.521127 0.788083 O\n0.702490 0.478873 0.788083 O\n0.478873 0.211917 0.297510 O\n0.521127 0.211917 0.702490 O\n0.521127 0.788083 0.297510 O\n0.478873 0.788083 0.702490 O\n0.288083 0.202490 0.021127 O\n0.288083 0.797510 0.978873 O\n0.711917 0.202490 0.978873 O\n0.711917 0.797510 0.021127 O\n0.202490 0.021127 0.288083 O\n0.797510 0.978873 0.288083 O\n0.202490 0.978873 0.711917 O\n0.797510 0.021127 0.711917 O\n0.021127 0.288083 0.202490 O\n0.978873 0.288083 0.797510 O\n0.978873 0.711917 0.202490 O\n0.021127 0.711917 0.797510 O\n",
"nsites": 40,
"nelements": 4,
"elements": [
"La",
"Eu",
"Sb",
"O"
],
"chemical_system": "Eu-La-O-Sb",
"density": 7.046794035707877,
"density_atomic": 0.06424074532724298,
"volume": 622.6577820079704,
"volume_molar": 9.374332021403482,
"formula_full": "La4 Eu8 Sb4 O24",
"formula_reduced": "LaEu2SbO6",
"formula_anonymous": "ABC2D6",
"energy": -355.52485904,
"energy_per_atom": -8.888121476,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -339.03685904,
"band_gap": 0.0327999999999999,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 55.9999943,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:54.133000Z",
"spacegroup": 201
},
{
"id": "mp-765585",
"created_at": "2022-09-04T14:47:59.245824Z",
"structure_string": "Ca12 Tl16 O36\n1.0\n6.756692 0.000000 0.000000\n0.000000 11.287001 0.000000\n0.000000 2.713958 12.199762\nCa Tl O\n12 16 36\ndirect\n0.127758 0.198021 0.293312 Ca\n0.622579 0.199988 0.286360 Ca\n0.876253 0.014422 0.872158 Ca\n0.123747 0.985578 0.127842 Ca\n0.377421 0.800012 0.713640 Ca\n0.872242 0.801979 0.706688 Ca\n0.877421 0.699988 0.286360 Ca\n0.372242 0.698021 0.293312 Ca\n0.623747 0.514422 0.872158 Ca\n0.376253 0.485578 0.127842 Ca\n0.627758 0.301979 0.706688 Ca\n0.122579 0.300012 0.713640 Ca\n0.875288 0.101009 0.564872 Tl\n0.374535 0.098954 0.562674 Tl\n0.372250 0.010306 0.870823 Tl\n0.627750 0.989694 0.129177 Tl\n0.625465 0.901046 0.437326 Tl\n0.124712 0.898991 0.435128 Tl\n0.125635 0.747654 0.999519 Tl\n0.625635 0.752346 0.000481 Tl\n0.624712 0.601009 0.564872 Tl\n0.125465 0.598954 0.562674 Tl\n0.127750 0.510306 0.870823 Tl\n0.872250 0.489694 0.129177 Tl\n0.874535 0.401046 0.437326 Tl\n0.375288 0.398991 0.435128 Tl\n0.874365 0.252346 0.000481 Tl\n0.374365 0.247654 0.999519 Tl\n0.129180 0.121391 0.946462 O\n0.622568 0.117448 0.952700 O\n0.873802 0.159237 0.716634 O\n0.376466 0.154614 0.720220 O\n0.379264 0.124015 0.162793 O\n0.873922 0.125132 0.161729 O\n0.376776 0.055437 0.397101 O\n0.873314 0.057364 0.398746 O\n0.126686 0.942636 0.601254 O\n0.623224 0.944563 0.602899 O\n0.620736 0.875985 0.837207 O\n0.126078 0.874868 0.838271 O\n0.623534 0.845386 0.279780 O\n0.126198 0.840763 0.283366 O\n0.377432 0.882552 0.047300 O\n0.870820 0.878609 0.053538 O\n0.375044 0.748811 0.498557 O\n0.875044 0.751189 0.501443 O\n0.370820 0.621391 0.946462 O\n0.877432 0.617448 0.952700 O\n0.626198 0.659237 0.716634 O\n0.123534 0.654614 0.720220 O\n0.120736 0.624015 0.162793 O\n0.626078 0.625132 0.161729 O\n0.626686 0.557364 0.398746 O\n0.123224 0.555437 0.397101 O\n0.876776 0.444563 0.602899 O\n0.373314 0.442636 0.601254 O\n0.879264 0.375985 0.837207 O\n0.373922 0.374868 0.838271 O\n0.876466 0.345386 0.279780 O\n0.373802 0.340763 0.283366 O\n0.122568 0.382552 0.047300 O\n0.629180 0.378609 0.053538 O\n0.124956 0.248811 0.498557 O\n0.624956 0.251189 0.501443 O\n",
"nsites": 64,
"nelements": 3,
"elements": [
"Ca",
"Tl",
"O"
],
"chemical_system": "Ca-O-Tl",
"density": 7.722833751095685,
"density_atomic": 0.06878851433836793,
"volume": 930.3878796565745,
"volume_molar": 8.754573082327862,
"formula_full": "Ca12 Tl16 O36",
"formula_reduced": "Ca3Tl4O9",
"formula_anonymous": "A3B4C9",
"energy": -363.76309928,
"energy_per_atom": -5.68379842625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -339.03109928,
"band_gap": 0.3713999999999995,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002475,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:26.351000Z",
"spacegroup": 14
},
{
"id": "mp-1218195",
"created_at": "2022-09-04T14:45:15.957265Z",
"structure_string": "Sr2 Nd8 Si6 O26\n1.0\n4.839259 -8.381843 0.000000\n4.839259 8.381843 0.000000\n0.000000 0.000000 7.161951\nSr Nd Si O\n2 8 6 26\ndirect\n0.333333 0.666667 0.998779 Sr\n0.666667 0.333333 0.498779 Sr\n0.666667 0.333333 0.998729 Nd\n0.333333 0.666667 0.498729 Nd\n0.233264 0.990943 0.750055 Nd\n0.757679 0.766736 0.750055 Nd\n0.009057 0.242321 0.750055 Nd\n0.766736 0.009057 0.250055 Nd\n0.242321 0.233264 0.250055 Nd\n0.990943 0.757679 0.250055 Nd\n0.971261 0.602028 0.748746 Si\n0.630767 0.028739 0.748746 Si\n0.397972 0.369233 0.748746 Si\n0.028739 0.397972 0.248746 Si\n0.369233 0.971261 0.248746 Si\n0.602028 0.630767 0.248746 Si\n0.909697 0.658720 0.934020 O\n0.749023 0.090303 0.934020 O\n0.341280 0.250977 0.934020 O\n0.090303 0.341280 0.434020 O\n0.250977 0.909697 0.434020 O\n0.658720 0.749023 0.434020 O\n0.091199 0.337710 0.068487 O\n0.246510 0.908801 0.068487 O\n0.662290 0.753490 0.068487 O\n0.908801 0.662290 0.568487 O\n0.753490 0.091199 0.568487 O\n0.337710 0.246510 0.568487 O\n0.165702 0.685055 0.740019 O\n0.519353 0.834298 0.740019 O\n0.314945 0.480647 0.740019 O\n0.834298 0.314945 0.240019 O\n0.480647 0.165702 0.240019 O\n0.685055 0.519353 0.240019 O\n0.878823 0.405860 0.758738 O\n0.527037 0.121177 0.758738 O\n0.594140 0.472963 0.758738 O\n0.121177 0.594140 0.258738 O\n0.472963 0.878823 0.258738 O\n0.405860 0.527037 0.258738 O\n0.000000 0.000000 0.752284 O\n0.000000 0.000000 0.252284 O\n",
"nsites": 42,
"nelements": 4,
"elements": [
"Sr",
"Nd",
"Si",
"O"
],
"chemical_system": "Nd-O-Si-Sr",
"density": 5.469368542352149,
"density_atomic": 0.0722885579197166,
"volume": 581.0048119461042,
"volume_molar": 8.330697047087545,
"formula_full": "Sr2 Nd8 Si6 O26",
"formula_reduced": "SrNd4Si3O13",
"formula_anonymous": "AB3C4D13",
"energy": -356.89118079,
"energy_per_atom": -8.497409066428572,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -339.02918079,
"band_gap": 4.680400000000001,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.00023,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:51.815000Z",
"spacegroup": 173
},
{
"id": "mp-1173357",
"created_at": "2022-09-04T14:44:10.536450Z",
"structure_string": "Sm8 Al8 F40\n1.0\n9.091708 0.000000 0.000000\n2.322476 9.487268 0.000000\n0.823842 3.165284 9.316609\nSm Al F\n8 8 40\ndirect\n0.180836 0.975101 0.684416 Sm\n0.248225 0.387972 0.338838 Sm\n0.840806 0.035956 0.900521 Sm\n0.299727 0.449284 0.882377 Sm\n0.762124 0.621637 0.160526 Sm\n0.225614 0.865980 0.072957 Sm\n0.858573 0.511744 0.762426 Sm\n0.864320 0.947221 0.348014 Sm\n0.677548 0.316119 0.085902 Al\n0.491017 0.030839 0.475490 Al\n0.518552 0.082683 0.149955 Al\n0.898065 0.283426 0.489185 Al\n0.010768 0.725935 0.918939 Al\n0.535222 0.518006 0.512496 Al\n0.158456 0.704529 0.505665 Al\n0.527501 0.836542 0.846889 Al\n0.366686 0.986343 0.167553 F\n0.224961 0.378851 0.117476 F\n0.589401 0.939176 0.339091 F\n0.321575 0.974869 0.469921 F\n0.109557 0.215964 0.490633 F\n0.369285 0.990691 0.854038 F\n0.641290 0.425837 0.205123 F\n0.103269 0.389539 0.815019 F\n0.432901 0.181019 0.287772 F\n0.911572 0.114066 0.651743 F\n0.393118 0.177021 0.540223 F\n0.889242 0.174537 0.373672 F\n0.934330 0.435794 0.324001 F\n0.161437 0.532137 0.481319 F\n0.254934 0.622537 0.179417 F\n0.123355 0.812656 0.317918 F\n0.531756 0.445267 0.965994 F\n0.698977 0.352532 0.511175 F\n0.445912 0.426551 0.677627 F\n0.443511 0.444617 0.407119 F\n0.362406 0.682341 0.475506 F\n0.524062 0.765621 0.044216 F\n0.929655 0.389173 0.598414 F\n0.611966 0.630514 0.351869 F\n0.203033 0.656458 0.689316 F\n0.777602 0.288789 0.856038 F\n0.646053 0.578214 0.616443 F\n0.968965 0.006796 0.115926 F\n0.671648 0.677276 0.848230 F\n0.854039 0.754177 0.272063 F\n0.358243 0.751717 0.856702 F\n0.074287 0.899230 0.519814 F\n0.662868 0.961669 0.081238 F\n0.946185 0.705422 0.549504 F\n0.681238 0.036648 0.497223 F\n0.505491 0.887118 0.653325 F\n0.093682 0.074515 0.867210 F\n0.831927 0.414424 0.021772 F\n0.658341 0.954242 0.820722 F\n0.433189 0.205881 0.983938 F\n",
"nsites": 56,
"nelements": 3,
"elements": [
"Sm",
"Al",
"F"
],
"chemical_system": "Al-F-Sm",
"density": 4.501898735971657,
"density_atomic": 0.06968567478632498,
"volume": 803.6084915832568,
"volume_molar": 8.641863307581513,
"formula_full": "Sm8 Al8 F40",
"formula_reduced": "SmAlF5",
"formula_anonymous": "ABC5",
"energy": -357.50728084,
"energy_per_atom": -6.384058586428572,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -339.02728084,
"band_gap": 0.5586000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.998598,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:27.435000Z",
"spacegroup": 1
},
{
"id": "mp-720103",
"created_at": "2022-09-04T14:40:03.330557Z",
"structure_string": "Ba4 La6 Mn1 Co9 O30\n1.0\n5.597164 0.000000 0.000000\n0.000000 5.597164 0.000000\n0.000000 0.000000 19.316527\nBa La Mn Co O\n4 6 1 9 30\ndirect\n0.500000 0.000000 0.399779 Ba\n0.000000 0.500000 0.399779 Ba\n0.000000 0.500000 0.600221 Ba\n0.500000 0.000000 0.600221 Ba\n0.000000 0.500000 0.000000 La\n0.500000 0.000000 0.000000 La\n0.000000 0.500000 0.800713 La\n0.000000 0.500000 0.199287 La\n0.500000 0.000000 0.800713 La\n0.500000 0.000000 0.199287 La\n0.500000 0.500000 0.500000 Mn\n0.000000 0.000000 0.699888 Co\n0.000000 0.000000 0.500000 Co\n0.000000 0.000000 0.099489 Co\n0.000000 0.000000 0.900511 Co\n0.000000 0.000000 0.300112 Co\n0.500000 0.500000 0.706098 Co\n0.500000 0.500000 0.098756 Co\n0.500000 0.500000 0.901244 Co\n0.500000 0.500000 0.293902 Co\n0.742217 0.257783 0.283700 O\n0.500000 0.500000 0.602526 O\n0.500000 0.500000 0.397474 O\n0.500000 0.500000 0.000000 O\n0.500000 0.500000 0.808801 O\n0.500000 0.500000 0.191199 O\n0.751072 0.751072 0.500000 O\n0.742217 0.742217 0.716300 O\n0.750484 0.750484 0.904729 O\n0.750484 0.750484 0.095271 O\n0.742217 0.742217 0.283700 O\n0.742217 0.257783 0.716300 O\n0.257783 0.742217 0.283700 O\n0.000000 0.000000 0.609316 O\n0.751072 0.248928 0.500000 O\n0.750484 0.249516 0.095271 O\n0.000000 0.000000 0.390684 O\n0.750484 0.249516 0.904729 O\n0.000000 0.000000 0.804687 O\n0.000000 0.000000 0.000000 O\n0.000000 0.000000 0.195313 O\n0.257783 0.257783 0.716300 O\n0.248928 0.248928 0.500000 O\n0.249516 0.249516 0.095271 O\n0.249516 0.249516 0.904729 O\n0.257783 0.257783 0.283700 O\n0.248928 0.751072 0.500000 O\n0.257783 0.742217 0.716300 O\n0.249516 0.750484 0.904729 O\n0.249516 0.750484 0.095271 O\n",
"nsites": 50,
"nelements": 5,
"elements": [
"Ba",
"La",
"Mn",
"Co",
"O"
],
"chemical_system": "Ba-Co-La-Mn-O",
"density": 6.717473751203837,
"density_atomic": 0.0826237485493401,
"volume": 605.1528873704113,
"volume_molar": 7.288631738130087,
"formula_full": "Ba4 La6 Mn1 Co9 O30",
"formula_reduced": "Ba4La6Mn(Co3O10)3",
"formula_anonymous": "AB4C6D9E30",
"energy": -376.04009311,
"energy_per_atom": -7.5208018622,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -339.02009311,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 30.4078121,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:49.416000Z",
"spacegroup": 123
},
{
"id": "mp-683956",
"created_at": "2022-09-04T14:47:02.578472Z",
"structure_string": "Sb8 S8 N8 F48\n1.0\n8.495276 0.000000 0.000000\n0.000000 10.588585 0.000000\n0.000000 0.000000 14.159777\nSb S N F\n8 8 8 48\ndirect\n0.772746 0.014623 0.123443 Sb\n0.727254 0.985377 0.623443 Sb\n0.772746 0.485377 0.623443 Sb\n0.227254 0.985377 0.876557 Sb\n0.227254 0.514623 0.376557 Sb\n0.272746 0.014623 0.376557 Sb\n0.727254 0.514623 0.123443 Sb\n0.272746 0.485377 0.876557 Sb\n0.685905 0.746236 0.879961 S\n0.685905 0.753764 0.379961 S\n0.185905 0.746236 0.620039 S\n0.185905 0.753764 0.120039 S\n0.314095 0.246236 0.620039 S\n0.314095 0.253764 0.120039 S\n0.814095 0.246236 0.879961 S\n0.814095 0.253764 0.379961 S\n0.657571 0.196034 0.876858 N\n0.842429 0.696034 0.876858 N\n0.342429 0.803966 0.123142 N\n0.157571 0.196034 0.623142 N\n0.342429 0.696034 0.623142 N\n0.842429 0.803966 0.376858 N\n0.657571 0.303966 0.376858 N\n0.157571 0.303966 0.123142 N\n0.963354 0.584102 0.633490 F\n0.087940 0.382638 0.887781 F\n0.224087 0.565841 0.994979 F\n0.339343 0.388099 0.308409 F\n0.724087 0.565841 0.505021 F\n0.388416 0.358027 0.944234 F\n0.111584 0.641973 0.444234 F\n0.963354 0.915898 0.133490 F\n0.324147 0.095030 0.258019 F\n0.175853 0.904970 0.758019 F\n0.839343 0.388099 0.191591 F\n0.660657 0.888099 0.191591 F\n0.611584 0.858027 0.555766 F\n0.160657 0.611901 0.808409 F\n0.412060 0.882638 0.887781 F\n0.160657 0.888099 0.308409 F\n0.536646 0.084102 0.633490 F\n0.587940 0.117362 0.112219 F\n0.275913 0.434159 0.494979 F\n0.912060 0.882638 0.612219 F\n0.888416 0.358027 0.555766 F\n0.888416 0.141973 0.055766 F\n0.775913 0.434159 0.005021 F\n0.339343 0.111901 0.808409 F\n0.412060 0.617362 0.387781 F\n0.587940 0.382638 0.612219 F\n0.324147 0.404970 0.758019 F\n0.175853 0.595030 0.258019 F\n0.660657 0.611901 0.691591 F\n0.111584 0.858027 0.944234 F\n0.824147 0.095030 0.241981 F\n0.224087 0.934159 0.494979 F\n0.036646 0.415898 0.366510 F\n0.388416 0.141973 0.444234 F\n0.912060 0.617362 0.112219 F\n0.275913 0.065841 0.994979 F\n0.536646 0.415898 0.133490 F\n0.463354 0.915898 0.366510 F\n0.463354 0.584102 0.866510 F\n0.675853 0.904970 0.741981 F\n0.724087 0.934159 0.005021 F\n0.087940 0.117362 0.387781 F\n0.824147 0.404970 0.741981 F\n0.036646 0.084102 0.866510 F\n0.775913 0.065841 0.505021 F\n0.675853 0.595030 0.241981 F\n0.611584 0.641973 0.055766 F\n0.839343 0.111901 0.691591 F\n",
"nsites": 72,
"nelements": 4,
"elements": [
"Sb",
"S",
"N",
"F"
],
"chemical_system": "F-N-S-Sb",
"density": 2.9392892524696834,
"density_atomic": 0.05652761501539433,
"volume": 1273.7137411580522,
"volume_molar": 10.653449218333328,
"formula_full": "Sb8 S8 N8 F48",
"formula_reduced": "SbSNF6",
"formula_anonymous": "ABCD6",
"energy": -364.07697773000007,
"energy_per_atom": -5.056624690694445,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -339.01297773,
"band_gap": 3.3272,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0010418,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:46.644000Z",
"spacegroup": 61
},
{
"id": "mp-1221933",
"created_at": "2022-09-04T14:42:23.299690Z",
"structure_string": "Mn3 Zn9 P8 O32\n1.0\n5.126526 0.000000 0.000000\n-0.697449 11.564545 0.000000\n-0.643820 -1.427572 11.486586\nMn Zn P O\n3 9 8 32\ndirect\n0.000000 0.500000 0.000000 Mn\n0.500000 0.000000 0.000000 Mn\n0.500000 0.500000 0.500000 Mn\n0.420592 0.121221 0.757052 Zn\n0.421136 0.621539 0.257390 Zn\n0.921565 0.757970 0.621411 Zn\n0.920744 0.257284 0.121626 Zn\n0.579408 0.878779 0.242948 Zn\n0.578864 0.378461 0.742610 Zn\n0.078435 0.242030 0.378589 Zn\n0.079256 0.742716 0.878374 Zn\n0.000000 0.000000 0.500000 Zn\n0.468633 0.804854 0.496342 P\n0.466235 0.303066 0.996697 P\n0.965973 0.996746 0.802169 P\n0.966291 0.496769 0.303210 P\n0.531367 0.195146 0.503658 P\n0.533765 0.696934 0.003303 P\n0.034027 0.003254 0.197831 P\n0.033709 0.503231 0.696790 P\n0.567496 0.695412 0.549616 O\n0.567734 0.193960 0.049532 O\n0.067566 0.049075 0.692273 O\n0.068010 0.549591 0.194024 O\n0.432504 0.304588 0.450384 O\n0.432266 0.806040 0.950468 O\n0.932434 0.950925 0.307727 O\n0.931990 0.450409 0.805976 O\n0.453435 0.779060 0.360479 O\n0.452947 0.278827 0.860617 O\n0.952640 0.860375 0.778766 O\n0.952843 0.360394 0.279018 O\n0.546565 0.220940 0.639521 O\n0.547053 0.721173 0.139383 O\n0.047360 0.139625 0.221234 O\n0.047157 0.639606 0.720982 O\n0.189869 0.832567 0.533526 O\n0.187677 0.330193 0.033583 O\n0.687809 0.033579 0.830059 O\n0.687644 0.533543 0.330317 O\n0.810131 0.167433 0.466474 O\n0.812323 0.669807 0.966417 O\n0.312191 0.966421 0.169941 O\n0.312356 0.466457 0.669683 O\n0.671362 0.907057 0.539564 O\n0.664447 0.405473 0.040762 O\n0.164134 0.040819 0.904378 O\n0.164379 0.540669 0.405359 O\n0.328638 0.092943 0.460436 O\n0.335553 0.594527 0.959238 O\n0.835866 0.959181 0.095622 O\n0.835621 0.459331 0.594641 O\n",
"nsites": 52,
"nelements": 4,
"elements": [
"Mn",
"Zn",
"P",
"O"
],
"chemical_system": "Mn-O-P-Zn",
"density": 3.6899603339974414,
"density_atomic": 0.07635907529117597,
"volume": 680.9930555302194,
"volume_molar": 7.886607763433612,
"formula_full": "Mn3 Zn9 P8 O32",
"formula_reduced": "Mn3Zn9(PO4)8",
"formula_anonymous": "A3B8C9D32",
"energy": -365.9913986,
"energy_per_atom": -7.038296126923077,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -339.0033986,
"band_gap": 2.7824,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 14.9977437,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:45.827000Z",
"spacegroup": 2
},
{
"id": "mp-6880",
"created_at": "2022-09-04T14:45:22.499798Z",
"structure_string": "Sb4 Os2 C12 O12 F24\n1.0\n8.445507 0.000000 0.000000\n0.000000 8.445507 0.000000\n0.000000 0.000000 12.666062\nSb Os C O F\n4 2 12 12 24\ndirect\n0.000000 0.500000 0.750000 Sb\n0.500000 0.000000 0.750000 Sb\n0.500000 0.000000 0.250000 Sb\n0.000000 0.500000 0.250000 Sb\n0.500000 0.500000 0.500000 Os\n0.000000 0.000000 0.000000 Os\n0.628934 0.701271 0.500000 C\n0.371066 0.298729 0.500000 C\n0.000000 0.000000 0.158983 C\n0.500000 0.500000 0.341017 C\n0.000000 0.000000 0.841017 C\n0.500000 0.500000 0.658983 C\n0.201271 0.128934 0.000000 C\n0.871066 0.201271 0.000000 C\n0.128934 0.798729 0.000000 C\n0.701271 0.371066 0.500000 C\n0.298729 0.628934 0.500000 C\n0.798729 0.871066 0.000000 C\n0.299714 0.184619 0.500000 O\n0.700286 0.815381 0.500000 O\n0.000000 0.000000 0.248790 O\n0.500000 0.500000 0.251210 O\n0.000000 0.000000 0.751210 O\n0.500000 0.500000 0.748790 O\n0.315381 0.200286 0.000000 O\n0.799714 0.315381 0.000000 O\n0.200286 0.684619 0.000000 O\n0.815381 0.299714 0.500000 O\n0.184619 0.700286 0.500000 O\n0.684619 0.799714 0.000000 O\n0.339599 0.160401 0.750000 F\n0.839599 0.339599 0.750000 F\n0.660401 0.839599 0.750000 F\n0.380870 0.893017 0.858145 F\n0.660401 0.839599 0.250000 F\n0.160401 0.660401 0.250000 F\n0.619130 0.106983 0.141855 F\n0.893017 0.619130 0.141855 F\n0.106983 0.380870 0.141855 F\n0.119130 0.393017 0.358145 F\n0.880870 0.606983 0.358145 F\n0.380870 0.893017 0.141855 F\n0.606983 0.119130 0.358145 F\n0.393017 0.880870 0.358145 F\n0.839599 0.339599 0.250000 F\n0.106983 0.380870 0.858145 F\n0.893017 0.619130 0.858145 F\n0.880870 0.606983 0.641855 F\n0.119130 0.393017 0.641855 F\n0.619130 0.106983 0.858145 F\n0.393017 0.880870 0.641855 F\n0.606983 0.119130 0.641855 F\n0.339599 0.160401 0.250000 F\n0.160401 0.660401 0.750000 F\n",
"nsites": 54,
"nelements": 5,
"elements": [
"Sb",
"Os",
"C",
"O",
"F"
],
"chemical_system": "C-F-O-Os-Sb",
"density": 3.050387275908607,
"density_atomic": 0.059772400511229,
"volume": 903.4269920254486,
"volume_molar": 10.075119467334536,
"formula_full": "Sb4 Os2 C12 O12 F24",
"formula_reduced": "Sb2OsC6(OF2)6",
"formula_anonymous": "AB2C6D6E12",
"energy": -358.32910844,
"energy_per_atom": -6.6357242303703705,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -338.99710844,
"band_gap": 4.6347000000000005,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001863,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:07.988000Z",
"spacegroup": 128
}
]
}