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=-band_gap&page=11557",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-band_gap&page=11555",
"results": [
{
"id": "mp-675",
"created_at": "2022-09-04T14:45:09.141069Z",
"structure_string": "Zr2 W4\n1.0\n0.000000 3.834056 3.834056\n3.834056 0.000000 3.834056\n3.834056 3.834056 0.000000\nZr W\n2 4\ndirect\n0.750000 0.750000 0.750000 Zr\n0.500000 0.500000 0.500000 Zr\n0.125000 0.625000 0.125000 W\n0.125000 0.125000 0.625000 W\n0.625000 0.125000 0.125000 W\n0.125000 0.125000 0.125000 W\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Zr",
"W"
],
"chemical_system": "W-Zr",
"density": 13.52058818410364,
"density_atomic": 0.05322870484729024,
"volume": 112.72113453095689,
"volume_molar": 11.31370897953865,
"formula_full": "Zr2 W4",
"formula_reduced": "ZrW2",
"formula_anonymous": "AB2",
"energy": -69.7994734,
"energy_per_atom": -11.633245566666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -69.7994734,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001602,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:56.202000Z",
"spacegroup": 227
},
{
"id": "mp-20707",
"created_at": "2022-09-04T14:45:09.142410Z",
"structure_string": "Gd2 Cu4 O8\n1.0\n-2.871926 2.871926 4.847320\n2.871926 -2.871926 4.847320\n2.871926 2.871926 -4.847320\nGd Cu O\n2 4 8\ndirect\n0.000000 0.000000 0.000000 Gd\n0.750000 0.250000 0.500000 Gd\n0.375000 0.625000 0.250000 Cu\n0.375000 0.125000 0.750000 Cu\n0.375000 0.625000 0.750000 Cu\n0.875000 0.625000 0.250000 Cu\n0.736730 0.301423 0.141152 O\n0.160271 0.595578 0.858848 O\n0.013270 0.948577 0.358848 O\n0.589729 0.654422 0.641152 O\n0.051423 0.410271 0.064693 O\n0.345578 0.986730 0.935307 O\n0.404422 0.263270 0.564693 O\n0.698577 0.839729 0.435307 O\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Gd",
"Cu",
"O"
],
"chemical_system": "Cu-Gd-O",
"density": 7.233921120172601,
"density_atomic": 0.08754268499254658,
"volume": 159.92198549989604,
"volume_molar": 6.879090766421807,
"formula_full": "Gd2 Cu4 O8",
"formula_reduced": "Gd(CuO2)2",
"formula_anonymous": "AB2C4",
"energy": -112.76837626,
"energy_per_atom": -8.054884018571428,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -107.27237626,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.1151804,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:52.079000Z",
"spacegroup": 88
},
{
"id": "mp-1519861",
"created_at": "2022-09-04T14:45:09.144548Z",
"structure_string": "Ba4 Ca4 Tb4 Sn4 O24\n1.0\n8.530474 0.000000 0.000000\n0.000000 8.473736 0.000000\n0.000000 0.000000 8.419086\nBa Ca Tb Sn O\n4 4 4 4 24\ndirect\n0.000000 0.000000 -0.000000 Ba\n0.500000 0.500000 0.500000 Ba\n0.500000 0.500000 -0.000000 Ba\n0.000000 0.000000 0.500000 Ba\n-0.000000 0.500000 0.500000 Ca\n0.500000 -0.000000 0.500000 Ca\n0.500000 -0.000000 -0.000000 Ca\n-0.000000 0.500000 -0.000000 Ca\n0.250000 0.250000 0.250000 Tb\n0.750000 0.750000 0.250000 Tb\n0.750000 0.250000 0.750000 Tb\n0.250000 0.750000 0.750000 Tb\n0.750000 0.750000 0.750000 Sn\n0.250000 0.250000 0.750000 Sn\n0.250000 0.750000 0.250000 Sn\n0.750000 0.250000 0.250000 Sn\n0.990883 0.217834 0.281443 O\n0.009117 0.782166 0.281443 O\n0.009117 0.217834 0.718557 O\n0.990883 0.782166 0.718557 O\n0.286825 0.989727 0.194067 O\n0.286825 0.010273 0.805933 O\n0.713175 0.010273 0.194067 O\n0.713175 0.989727 0.805933 O\n0.203215 0.301939 0.989767 O\n0.796785 0.301939 0.010233 O\n0.203215 0.698061 0.010233 O\n0.796785 0.698061 0.989767 O\n0.509117 0.282166 0.218557 O\n0.490883 0.717834 0.218557 O\n0.490883 0.282166 0.781443 O\n0.509117 0.717834 0.781443 O\n0.213175 0.510273 0.305933 O\n0.213175 0.489727 0.694067 O\n0.786825 0.489727 0.305933 O\n0.786825 0.510273 0.694067 O\n0.296785 0.198061 0.510233 O\n0.703215 0.198061 0.489767 O\n0.296785 0.801939 0.489767 O\n0.703215 0.801939 0.510233 O\n",
"nsites": 40,
"nelements": 5,
"elements": [
"Ba",
"Ca",
"Tb",
"Sn",
"O"
],
"chemical_system": "Ba-Ca-O-Sn-Tb",
"density": 6.014182657154224,
"density_atomic": 0.06572747558170997,
"volume": 608.5735021159223,
"volume_molar": 9.162288231370606,
"formula_full": "Ba4 Ca4 Tb4 Sn4 O24",
"formula_reduced": "BaCaTbSnO6",
"formula_anonymous": "ABCDE6",
"energy": -283.9678089,
"energy_per_atom": -7.099195222500001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -267.4798089,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 3.9999997,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:52.090000Z",
"spacegroup": 48
},
{
"id": "mp-667308",
"created_at": "2022-09-04T14:45:09.158783Z",
"structure_string": "Cs12 Fe8 S16\n1.0\n7.629604 0.000000 0.000000\n0.000000 11.138466 0.000000\n0.000000 0.000000 13.116405\nCs Fe S\n12 8 16\ndirect\n0.988408 0.750000 0.053167 Cs\n0.108027 0.029871 0.211885 Cs\n0.511592 0.250000 0.553167 Cs\n0.011592 0.250000 0.946833 Cs\n0.608027 0.470129 0.288115 Cs\n0.891973 0.529871 0.788115 Cs\n0.891973 0.970129 0.788115 Cs\n0.391973 0.529871 0.711885 Cs\n0.391973 0.970129 0.711885 Cs\n0.108027 0.470129 0.211885 Cs\n0.488408 0.750000 0.446833 Cs\n0.608027 0.029871 0.288115 Cs\n0.990532 0.372375 0.506861 Fe\n0.509468 0.872375 0.006861 Fe\n0.490532 0.127625 0.993139 Fe\n0.009468 0.872375 0.493139 Fe\n0.490532 0.372375 0.993139 Fe\n0.009468 0.627625 0.493139 Fe\n0.990532 0.127625 0.506861 Fe\n0.509468 0.627625 0.006861 Fe\n0.044524 0.250000 0.642659 S\n0.594632 0.750000 0.876663 S\n0.725765 0.489119 0.036960 S\n0.455476 0.750000 0.142659 S\n0.725765 0.010881 0.036960 S\n0.905368 0.250000 0.376663 S\n0.225765 0.010881 0.463040 S\n0.544524 0.250000 0.857341 S\n0.225765 0.489119 0.463040 S\n0.774235 0.510881 0.536960 S\n0.955476 0.750000 0.357341 S\n0.405368 0.250000 0.123337 S\n0.274235 0.989119 0.963040 S\n0.774235 0.989119 0.536960 S\n0.094632 0.750000 0.623337 S\n0.274235 0.510881 0.963040 S\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Cs",
"Fe",
"S"
],
"chemical_system": "Cs-Fe-S",
"density": 3.805755892341735,
"density_atomic": 0.032296860069000545,
"volume": 1114.6594412920604,
"volume_molar": 18.646211263677067,
"formula_full": "Cs12 Fe8 S16",
"formula_reduced": "Cs3(FeS2)2",
"formula_anonymous": "A2B3C4",
"energy": -182.12180571,
"energy_per_atom": -5.0589390475,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -174.07380571,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 28.0069788,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:47.478000Z",
"spacegroup": 62
},
{
"id": "mp-726695",
"created_at": "2022-09-04T14:45:17.319620Z",
"structure_string": "Li6 Ti6 Fe2 P12 O48\n1.0\n8.686556 0.000000 0.000000\n-4.338925 7.530599 0.000000\n-0.026146 -4.942355 14.217083\nLi Ti Fe P O\n6 6 2 12 48\ndirect\n0.228152 0.879701 0.411883 Li\n0.455905 0.176320 0.179016 Li\n0.915116 0.856838 0.055813 Li\n0.595895 0.870949 0.803526 Li\n0.101864 0.307999 0.642995 Li\n0.400635 0.847132 0.563526 Li\n0.074431 0.282813 0.067497 Ti\n0.182770 0.720831 0.178351 Ti\n0.580175 0.284519 0.567519 Ti\n0.672544 0.703104 0.684963 Ti\n0.319201 0.289746 0.322178 Ti\n0.932786 0.718215 0.926747 Ti\n0.442998 0.723155 0.425059 Fe\n0.822195 0.281670 0.821389 Fe\n0.813575 0.788429 0.230840 P\n0.089095 0.508787 0.375929 P\n0.762422 0.784896 0.486320 P\n0.739925 0.211963 0.016614 P\n0.314914 0.787236 0.731002 P\n0.411379 0.499231 0.125147 P\n0.587772 0.495217 0.876037 P\n0.697644 0.213114 0.263800 P\n0.269288 0.790835 0.981780 P\n0.231113 0.201513 0.520002 P\n0.912386 0.495502 0.626094 P\n0.194608 0.208443 0.767729 P\n0.806645 0.190614 0.184037 O\n0.195500 0.570388 0.004381 O\n0.269012 0.366587 0.102561 O\n0.887048 0.435041 0.238535 O\n0.250208 0.815981 0.060053 O\n0.920374 0.966420 0.136184 O\n0.357943 0.633226 0.146737 O\n0.010370 0.806714 0.219021 O\n0.820150 0.334924 0.458300 O\n0.331735 0.208141 0.683051 O\n0.145529 0.652018 0.289295 O\n0.713156 0.580105 0.498149 O\n0.589229 0.791213 0.484631 O\n0.480638 0.027198 0.113459 O\n0.785618 0.380613 0.594854 O\n0.368639 0.420681 0.753938 O\n0.024916 0.980128 0.394539 O\n0.900907 0.197730 0.026096 O\n0.728207 0.788435 0.570641 O\n0.440431 0.981920 0.635560 O\n0.347509 0.332633 0.210710 O\n0.822939 0.597291 0.663262 O\n0.506201 0.806403 0.727407 O\n0.683684 0.658908 0.044405 O\n0.320928 0.333618 0.961894 O\n0.490697 0.184939 0.275984 O\n0.168902 0.386685 0.356138 O\n0.642470 0.666803 0.796870 O\n0.575158 0.028625 0.360202 O\n0.274148 0.188984 0.436217 O\n0.099774 0.801072 0.977568 O\n0.973913 0.006626 0.614211 O\n0.626853 0.568855 0.250622 O\n0.223913 0.654948 0.397761 O\n0.523191 0.966672 0.885055 O\n0.396037 0.197468 0.529761 O\n0.274806 0.406114 0.507958 O\n0.868670 0.328312 0.700962 O\n0.697015 0.802958 0.311920 O\n0.184138 0.687230 0.540428 O\n0.008262 0.192960 0.768854 O\n0.652546 0.375280 0.846487 O\n0.076200 0.016219 0.860606 O\n0.768260 0.195758 0.936470 O\n0.148146 0.586290 0.738246 O\n0.732506 0.622457 0.900442 O\n0.800512 0.423497 0.002702 O\n0.185478 0.792761 0.814984 O\n",
"nsites": 74,
"nelements": 5,
"elements": [
"Li",
"Ti",
"Fe",
"P",
"O"
],
"chemical_system": "Fe-Li-O-P-Ti",
"density": 2.8214473828295357,
"density_atomic": 0.07956903202427605,
"volume": 930.0100568952885,
"volume_molar": 7.568447933566264,
"formula_full": "Li6 Ti6 Fe2 P12 O48",
"formula_reduced": "Li3Ti3Fe(PO4)6",
"formula_anonymous": "AB3C3D6E24",
"energy": -326.32687544,
"energy_per_atom": -4.409822641081081,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -288.83887544,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 15.4012158,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:05.156000Z",
"spacegroup": 1
},
{
"id": "mp-1209801",
"created_at": "2022-09-04T14:45:09.170417Z",
"structure_string": "Pr6 Ge10\n1.0\n0.000000 7.110196 9.042928\n3.004461 0.000000 9.042928\n3.004461 7.110196 0.000000\nPr Ge\n6 10\ndirect\n0.126381 0.038436 0.491633 Pr\n0.491633 0.343550 0.126381 Pr\n0.211564 0.123619 0.906450 Pr\n0.906450 0.758367 0.211564 Pr\n0.552131 0.447869 0.552131 Pr\n0.802131 0.697869 0.802131 Pr\n0.799333 0.526188 0.475540 Ge\n0.475540 0.198938 0.799333 Ge\n0.723812 0.450667 0.051062 Ge\n0.051062 0.774460 0.723812 Ge\n0.330846 0.303984 0.586513 Ge\n0.586513 0.778657 0.330846 Ge\n0.946016 0.919154 0.471343 Ge\n0.471343 0.663487 0.946016 Ge\n0.996122 0.003878 0.996122 Ge\n0.246122 0.253878 0.246122 Ge\n",
"nsites": 16,
"nelements": 2,
"elements": [
"Pr",
"Ge"
],
"chemical_system": "Ge-Pr",
"density": 6.755723273614994,
"density_atomic": 0.041412626012132095,
"volume": 386.3556007125145,
"volume_molar": 14.541798818156991,
"formula_full": "Pr6 Ge10",
"formula_reduced": "Pr3Ge5",
"formula_anonymous": "A3B5",
"energy": -86.63158238,
"energy_per_atom": -5.41447389875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -86.63158238,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.000288,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:50.233000Z",
"spacegroup": 43
},
{
"id": "mp-1078982",
"created_at": "2022-09-04T14:45:09.189203Z",
"structure_string": "Yb2 Cu2 Sb4\n1.0\n4.396784 0.000000 0.000000\n0.000000 4.396784 0.000000\n0.000000 0.000000 9.693718\nYb Cu Sb\n2 2 4\ndirect\n0.000000 0.500000 0.737617 Yb\n0.500000 0.000000 0.262383 Yb\n0.500000 0.500000 0.500000 Cu\n0.000000 0.000000 0.500000 Cu\n0.500000 0.500000 0.000000 Sb\n0.000000 0.000000 0.000000 Sb\n0.000000 0.500000 0.346659 Sb\n0.500000 0.000000 0.653341 Sb\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Yb",
"Cu",
"Sb"
],
"chemical_system": "Cu-Sb-Yb",
"density": 8.508550558800435,
"density_atomic": 0.04269031351108315,
"volume": 187.3961407644163,
"volume_molar": 14.10657421955111,
"formula_full": "Yb2 Cu2 Sb4",
"formula_reduced": "YbCuSb2",
"formula_anonymous": "ABC2",
"energy": -32.71271065,
"energy_per_atom": -4.08908883125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -31.94471065,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.000286,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:54.064000Z",
"spacegroup": 129
},
{
"id": "mp-758229",
"created_at": "2022-09-04T14:45:09.190516Z",
"structure_string": "Ti2 Cu6 O8\n1.0\n11.551857 0.000000 0.000000\n0.000000 3.089723 0.000000\n0.000000 2.681600 5.256271\nTi Cu O\n2 6 8\ndirect\n0.500000 0.000000 0.500000 Ti\n0.000000 0.000000 0.000000 Ti\n0.000000 0.000000 0.500000 Cu\n0.248813 0.692996 0.826869 Cu\n0.751187 0.307004 0.173131 Cu\n0.500000 0.000000 0.000000 Cu\n0.251187 0.692996 0.326869 Cu\n0.748813 0.307004 0.673131 Cu\n0.405729 0.755367 0.802519 O\n0.089215 0.644944 0.841824 O\n0.910785 0.355056 0.158176 O\n0.594271 0.244633 0.197481 O\n0.410785 0.644944 0.341824 O\n0.094271 0.755367 0.302519 O\n0.589215 0.355056 0.658176 O\n0.905729 0.244633 0.697481 O\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Ti",
"Cu",
"O"
],
"chemical_system": "Cu-O-Ti",
"density": 5.3549954567397595,
"density_atomic": 0.08528465255053473,
"volume": 187.6070256664214,
"volume_molar": 7.061224475800766,
"formula_full": "Ti2 Cu6 O8",
"formula_reduced": "TiCu3O4",
"formula_anonymous": "AB3C4",
"energy": -107.48449048,
"energy_per_atom": -6.717780655,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -101.98849048,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0008821,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:47.886000Z",
"spacegroup": 14
},
{
"id": "mp-31139",
"created_at": "2022-09-04T14:45:09.200425Z",
"structure_string": "Tb12 Ni12\n1.0\n4.210968 0.000000 0.000000\n0.000000 5.436056 0.000000\n0.000000 2.569045 21.092824\nTb Ni\n12 12\ndirect\n0.750000 0.337038 0.060341 Tb\n0.250000 0.662962 0.939659 Tb\n0.750000 0.500025 0.226948 Tb\n0.250000 0.499975 0.773052 Tb\n0.750000 0.189082 0.393610 Tb\n0.250000 0.810918 0.606390 Tb\n0.750000 0.334368 0.560128 Tb\n0.250000 0.665632 0.439872 Tb\n0.750000 0.021137 0.726578 Tb\n0.250000 0.978863 0.273422 Tb\n0.750000 0.175925 0.893278 Tb\n0.250000 0.824075 0.106722 Tb\n0.750000 0.867050 0.012151 Ni\n0.250000 0.132950 0.987849 Ni\n0.750000 0.029595 0.178826 Ni\n0.250000 0.970405 0.821174 Ni\n0.750000 0.705956 0.345612 Ni\n0.250000 0.294044 0.654388 Ni\n0.750000 0.865980 0.512355 Ni\n0.250000 0.134020 0.487645 Ni\n0.750000 0.536079 0.679189 Ni\n0.250000 0.463921 0.320811 Ni\n0.750000 0.705670 0.845819 Ni\n0.250000 0.294330 0.154181 Ni\n",
"nsites": 24,
"nelements": 2,
"elements": [
"Tb",
"Ni"
],
"chemical_system": "Ni-Tb",
"density": 8.981028258150472,
"density_atomic": 0.04970620992796842,
"volume": 482.8370546613696,
"volume_molar": 12.115469613810758,
"formula_full": "Tb12 Ni12",
"formula_reduced": "TbNi",
"formula_anonymous": "AB",
"energy": -135.45945317,
"energy_per_atom": -5.644143882083333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -135.45945317,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0024926,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:51.981000Z",
"spacegroup": 11
},
{
"id": "mp-2949",
"created_at": "2022-09-04T14:45:09.208210Z",
"structure_string": "Ca1 Ni2 Ge2\n1.0\n-2.047160 2.047160 5.004027\n2.047160 -2.047160 5.004027\n2.047160 2.047160 -5.004027\nCa Ni Ge\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Ca\n0.750000 0.250000 0.500000 Ni\n0.250000 0.750000 0.500000 Ni\n0.368463 0.368463 0.000000 Ge\n0.631537 0.631537 0.000000 Ge\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Ca",
"Ni",
"Ge"
],
"chemical_system": "Ca-Ge-Ni",
"density": 5.992976570508092,
"density_atomic": 0.059605562988123854,
"volume": 83.88478775036867,
"volume_molar": 10.103319989108877,
"formula_full": "Ca1 Ni2 Ge2",
"formula_reduced": "Ca(NiGe)2",
"formula_anonymous": "AB2C2",
"energy": -25.54533969,
"energy_per_atom": -5.109067938,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -25.54533969,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.79e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:58.196000Z",
"spacegroup": 139
},
{
"id": "mp-1188216",
"created_at": "2022-09-04T14:45:09.242231Z",
"structure_string": "Ce8 Te12\n1.0\n4.449150 0.000000 0.000000\n0.000000 11.948972 0.000000\n0.000000 0.000000 12.320472\nCe Te\n8 12\ndirect\n0.250000 0.186873 0.485714 Ce\n0.250000 0.313127 0.985714 Ce\n0.750000 0.813127 0.514286 Ce\n0.750000 0.686873 0.014286 Ce\n0.250000 0.999733 0.804478 Ce\n0.250000 0.500267 0.304478 Ce\n0.750000 0.000267 0.195522 Ce\n0.750000 0.499733 0.695522 Ce\n0.250000 0.624547 0.545120 Te\n0.250000 0.875453 0.045120 Te\n0.750000 0.375453 0.454880 Te\n0.750000 0.124547 0.954880 Te\n0.250000 0.942801 0.379386 Te\n0.250000 0.557199 0.879386 Te\n0.750000 0.057199 0.620614 Te\n0.750000 0.442801 0.120614 Te\n0.250000 0.298131 0.726494 Te\n0.250000 0.201869 0.226494 Te\n0.750000 0.701869 0.273506 Te\n0.750000 0.798131 0.773506 Te\n",
"nsites": 20,
"nelements": 2,
"elements": [
"Ce",
"Te"
],
"chemical_system": "Ce-Te",
"density": 6.7237048450199275,
"density_atomic": 0.030534798485892724,
"volume": 654.9904041200773,
"volume_molar": 19.722222050301948,
"formula_full": "Ce8 Te12",
"formula_reduced": "Ce2Te3",
"formula_anonymous": "A2B3",
"energy": -118.04448256,
"energy_per_atom": -5.902224128,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -112.98048256,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.9167024,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:52.350000Z",
"spacegroup": 62
},
{
"id": "mp-1336376",
"created_at": "2022-09-04T14:45:11.738433Z",
"structure_string": "Li14 V9 P16 O56\n1.0\n9.764945 0.000000 0.000000\n-3.342943 10.343253 0.000000\n-1.219681 -5.671140 11.220128\nLi V P O\n14 9 16 56\ndirect\n0.148421 0.019468 0.110211 Li\n0.930426 0.125545 0.412184 Li\n0.047665 0.371930 0.088282 Li\n0.426170 0.131657 0.906966 Li\n0.547563 0.374211 0.589480 Li\n0.367799 0.500428 0.183159 Li\n0.866189 0.490644 0.678967 Li\n0.133811 0.509356 0.321033 Li\n0.632201 0.499572 0.816841 Li\n0.452437 0.625789 0.410520 Li\n0.573830 0.868343 0.093034 Li\n0.952335 0.628070 0.911718 Li\n0.069574 0.874455 0.587816 Li\n0.851579 0.980532 0.889789 Li\n0.700269 0.227915 0.076541 V\n0.500000 0.000000 0.500000 V\n0.566683 0.267116 0.294864 V\n0.198400 0.225303 0.577249 V\n0.937294 0.743191 0.197366 V\n0.062706 0.256809 0.802634 V\n0.801600 0.774697 0.422751 V\n0.433317 0.732884 0.705136 V\n0.299731 0.772085 0.923459 V\n0.971632 0.050879 0.229585 P\n0.358263 0.302855 0.010508 P\n0.470730 0.049455 0.728484 P\n0.812188 0.462973 0.135897 P\n0.232021 0.204876 0.339566 P\n0.850728 0.294590 0.513209 P\n0.727923 0.206715 0.838645 P\n0.692965 0.538409 0.364846 P\n0.307035 0.461591 0.635154 P\n0.272077 0.793285 0.161355 P\n0.149272 0.705410 0.486791 P\n0.767979 0.795124 0.660434 P\n0.187812 0.537027 0.864103 P\n0.529270 0.950545 0.271516 P\n0.641737 0.697145 0.989492 P\n0.028368 0.949121 0.770415 P\n0.595550 0.018449 0.163701 O\n0.920777 0.190041 0.143503 O\n0.549116 0.047831 0.333868 O\n0.152331 0.094491 0.273399 O\n0.750228 0.312712 0.214226 O\n0.843284 0.454942 0.029465 O\n0.702035 0.198501 0.482858 O\n0.975576 0.271778 0.480776 O\n0.400429 0.310274 0.131771 O\n0.394009 0.182552 0.389561 O\n0.650517 0.089442 0.776534 O\n0.093146 0.015155 0.661481 O\n0.153783 0.154620 0.438825 O\n0.892865 0.302266 0.634331 O\n0.421920 0.189229 0.642334 O\n0.886575 0.180343 0.889093 O\n0.944193 0.539093 0.202445 O\n0.674599 0.541991 0.086650 O\n0.209725 0.352454 0.248562 O\n0.041065 0.044471 0.831075 O\n0.646727 0.159072 0.935575 O\n0.826633 0.454176 0.416166 O\n0.559045 0.465230 0.296651 O\n0.702117 0.352801 0.744936 O\n0.516717 0.716192 0.024161 O\n0.785988 0.800168 0.012844 O\n0.243505 0.311799 0.713051 O\n0.339236 0.452593 0.529361 O\n0.660764 0.547407 0.470639 O\n0.756495 0.688201 0.286949 O\n0.214012 0.199832 0.987156 O\n0.483283 0.283808 0.975839 O\n0.297883 0.647199 0.255064 O\n0.440955 0.534770 0.703349 O\n0.173367 0.545824 0.583834 O\n0.353273 0.840928 0.064425 O\n0.958935 0.955529 0.168925 O\n0.790275 0.647546 0.751438 O\n0.325401 0.458009 0.913350 O\n0.055807 0.460907 0.797555 O\n0.113425 0.819657 0.110907 O\n0.578080 0.810771 0.357666 O\n0.107135 0.697734 0.365669 O\n0.846217 0.845380 0.561175 O\n0.906854 0.984845 0.338519 O\n0.349483 0.910558 0.223466 O\n0.605991 0.817448 0.610439 O\n0.599571 0.689726 0.868229 O\n0.024424 0.728222 0.519224 O\n0.297965 0.801499 0.517142 O\n0.156716 0.545058 0.970535 O\n0.249772 0.687288 0.785774 O\n0.847669 0.905509 0.726601 O\n0.450884 0.952169 0.666132 O\n0.079223 0.809959 0.856497 O\n0.404450 0.981551 0.836299 O\n",
"nsites": 95,
"nelements": 4,
"elements": [
"Li",
"V",
"P",
"O"
],
"chemical_system": "Li-O-P-V",
"density": 2.8532089647926577,
"density_atomic": 0.08382988001142977,
"volume": 1133.2474767594472,
"volume_molar": 7.183764022063389,
"formula_full": "Li14 V9 P16 O56",
"formula_reduced": "Li14V9(P2O7)8",
"formula_anonymous": "A9B14C16D56",
"energy": -413.80431368000006,
"energy_per_atom": -4.355834880842106,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -360.03231368,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 19.1950085,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:55.256000Z",
"spacegroup": 2
}
]
}