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=updated_at&page=105",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=updated_at&page=103",
"results": [
{
"id": "mp-1177349",
"created_at": "2022-09-04T14:39:38.592175Z",
"structure_string": "Li4 Mn1 V3 P8 O28\n1.0\n7.061017 0.000000 0.000000\n0.076903 8.311108 0.000000\n3.140092 0.022358 9.232375\nLi Mn V P O\n4 1 3 8 28\ndirect\n0.326252 0.862515 0.086383 Li\n0.675466 0.361910 0.411999 Li\n0.324392 0.861923 0.588182 Li\n0.675972 0.361449 0.912253 Li\n0.731482 0.998899 0.892340 Mn\n0.271698 0.499335 0.107029 V\n0.728064 0.999691 0.392814 V\n0.271893 0.499338 0.607864 V\n0.477855 0.179634 0.199670 P\n0.912363 0.784641 0.106901 P\n0.086195 0.284126 0.393369 P\n0.521832 0.680616 0.300028 P\n0.477959 0.179080 0.700787 P\n0.912305 0.783265 0.607991 P\n0.086570 0.285594 0.893845 P\n0.519603 0.680325 0.800651 P\n0.151310 0.325600 0.024464 O\n0.112650 0.696053 0.066733 O\n0.518213 0.037205 0.093718 O\n0.493865 0.342952 0.123547 O\n0.394658 0.677826 0.198596 O\n0.083466 0.433311 0.300035 O\n0.247992 0.153422 0.297531 O\n0.752666 0.654323 0.202097 O\n0.914813 0.933307 0.199077 O\n0.604938 0.177316 0.301633 O\n0.506226 0.843156 0.376756 O\n0.483151 0.538469 0.406506 O\n0.148888 0.324779 0.524562 O\n0.113725 0.696055 0.566129 O\n0.886517 0.196412 0.433194 O\n0.851317 0.825292 0.475481 O\n0.517395 0.038176 0.593618 O\n0.494421 0.342062 0.623710 O\n0.395182 0.675993 0.696986 O\n0.085519 0.434696 0.799749 O\n0.247657 0.154005 0.797906 O\n0.751796 0.654385 0.703001 O\n0.915120 0.932888 0.700180 O\n0.607820 0.176108 0.801149 O\n0.498071 0.841590 0.877400 O\n0.483111 0.536887 0.906030 O\n0.886157 0.201263 0.935523 O\n0.853451 0.825290 0.972584 O\n",
"nsites": 44,
"nelements": 5,
"elements": [
"Li",
"Mn",
"V",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P-V",
"density": 2.85429598756785,
"density_atomic": 0.08121066321605713,
"volume": 541.8007716910288,
"volume_molar": 7.415455706818179,
"formula_full": "Li4 Mn1 V3 P8 O28",
"formula_reduced": "Li4MnV3(P2O7)4",
"formula_anonymous": "AB3C4D8E28",
"energy": -344.36236153000004,
"energy_per_atom": -7.826417307500001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -318.35836153,
"band_gap": 0.5625,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.9998812,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:25.132000Z",
"spacegroup": 1
},
{
"id": "mp-1205207",
"created_at": "2022-09-04T14:39:48.260402Z",
"structure_string": "K12 Ta16 F60\n1.0\n4.172300 0.000000 0.000000\n0.000000 19.036281 0.000000\n0.000000 0.000000 20.827511\nK Ta F\n12 16 60\ndirect\n0.500000 0.657834 0.848547 K\n0.000000 0.342166 0.348547 K\n0.500000 0.148243 0.696236 K\n0.000000 0.851757 0.196236 K\n0.000000 0.853705 0.517853 K\n0.500000 0.146295 0.017853 K\n0.500000 0.653542 0.528615 K\n0.000000 0.346458 0.028615 K\n0.500000 0.451503 0.861563 K\n0.000000 0.548497 0.361563 K\n0.500000 0.935507 0.687121 K\n0.000000 0.064493 0.187121 K\n0.500000 0.027031 0.511258 Ta\n0.000000 0.972969 0.011258 Ta\n0.000000 0.038168 0.826105 Ta\n0.500000 0.961832 0.326105 Ta\n0.000000 0.828663 0.864142 Ta\n0.500000 0.171337 0.364142 Ta\n0.000000 0.467064 0.533249 Ta\n0.500000 0.532936 0.033249 Ta\n0.000000 0.540685 0.718333 Ta\n0.500000 0.459315 0.218333 Ta\n0.000000 0.325512 0.679701 Ta\n0.500000 0.674488 0.179701 Ta\n0.000000 0.744257 0.677493 Ta\n0.500000 0.255743 0.177493 Ta\n0.000000 0.253954 0.871591 Ta\n0.500000 0.746046 0.371591 Ta\n0.500000 0.073550 0.596784 F\n0.000000 0.926450 0.096784 F\n0.500000 0.934518 0.560442 F\n0.000000 0.065482 0.060442 F\n0.000000 0.145078 0.852589 F\n0.500000 0.854922 0.352589 F\n0.000000 0.023207 0.728089 F\n0.500000 0.976793 0.228089 F\n0.000000 0.925546 0.814662 F\n0.500000 0.074454 0.314662 F\n0.000000 0.037112 0.929026 F\n0.500000 0.962888 0.429026 F\n0.000000 0.776167 0.775565 F\n0.500000 0.223833 0.275565 F\n0.000000 0.848133 0.647583 F\n0.500000 0.151867 0.147583 F\n0.000000 0.728910 0.578658 F\n0.500000 0.271090 0.078658 F\n0.000000 0.728789 0.897542 F\n0.500000 0.271211 0.397542 F\n0.000000 0.650597 0.734748 F\n0.500000 0.349403 0.234748 F\n0.000000 0.523284 0.618509 F\n0.500000 0.476716 0.118509 F\n0.000000 0.545142 0.817673 F\n0.500000 0.454858 0.317673 F\n0.000000 0.430402 0.711658 F\n0.500000 0.569598 0.211658 F\n0.000000 0.376555 0.590402 F\n0.500000 0.623445 0.090402 F\n0.000000 0.220775 0.660417 F\n0.500000 0.779225 0.160417 F\n0.000000 0.284956 0.774171 F\n0.500000 0.715044 0.274171 F\n0.500000 0.435949 0.990132 F\n0.000000 0.564051 0.490132 F\n0.500000 0.576377 0.945399 F\n0.000000 0.423623 0.445399 F\n0.000000 0.889310 0.946938 F\n0.500000 0.110690 0.446938 F\n0.000000 0.220546 0.965316 F\n0.500000 0.779454 0.465316 F\n0.000000 0.360775 0.887762 F\n0.500000 0.639225 0.387762 F\n0.000000 0.024506 0.508414 F\n0.500000 0.975494 0.008414 F\n0.500000 0.744126 0.679095 F\n0.000000 0.255874 0.179095 F\n0.500000 0.036193 0.826633 F\n0.000000 0.963807 0.326633 F\n0.500000 0.827936 0.862519 F\n0.000000 0.172064 0.362519 F\n0.500000 0.539669 0.721928 F\n0.000000 0.460331 0.221928 F\n0.500000 0.324007 0.680950 F\n0.000000 0.675993 0.180950 F\n0.500000 0.253701 0.872408 F\n0.000000 0.746299 0.372408 F\n0.500000 0.469299 0.534880 F\n0.000000 0.530701 0.034880 F\n",
"nsites": 88,
"nelements": 3,
"elements": [
"K",
"Ta",
"F"
],
"chemical_system": "F-K-Ta",
"density": 4.521437844576053,
"density_atomic": 0.05319706412902384,
"volume": 1654.2266277433155,
"volume_molar": 11.3204381831936,
"formula_full": "K12 Ta16 F60",
"formula_reduced": "K3Ta4F15",
"formula_anonymous": "A3B4C15",
"energy": -569.69472876,
"energy_per_atom": -6.47380373590909,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -541.97472876,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 32.1818869,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:25.132000Z",
"spacegroup": 31
},
{
"id": "mp-1224198",
"created_at": "2022-09-04T14:39:24.296025Z",
"structure_string": "K8 Ba4 Sn2 Bi8\n1.0\n5.843451 9.974121 0.000000\n-5.843451 9.974121 0.000000\n0.000000 0.141120 8.439777\nK Ba Sn Bi\n8 4 2 8\ndirect\n0.959722 0.520465 0.372777 K\n0.520465 0.959722 0.372777 K\n0.707882 0.140564 0.180392 K\n0.140564 0.707882 0.180392 K\n0.147931 0.147931 0.187129 K\n0.290914 0.856477 0.671247 K\n0.856477 0.290914 0.671247 K\n0.853717 0.853717 0.662677 K\n0.521630 0.521630 0.370881 Ba\n0.034699 0.483894 0.871505 Ba\n0.483894 0.034699 0.871505 Ba\n0.483034 0.483034 0.871000 Ba\n0.332443 0.332443 0.498365 Sn\n0.666205 0.666205 0.000320 Sn\n0.382069 0.805899 0.103219 Bi\n0.805899 0.382069 0.103219 Bi\n0.807725 0.807725 0.089144 Bi\n0.613351 0.198391 0.608099 Bi\n0.198391 0.613351 0.608099 Bi\n0.193299 0.193299 0.618951 Bi\n0.336707 0.336707 0.140474 Bi\n0.663596 0.663596 0.649399 Bi\n",
"nsites": 22,
"nelements": 4,
"elements": [
"K",
"Ba",
"Sn",
"Bi"
],
"chemical_system": "Ba-Bi-K-Sn",
"density": 4.677746249923361,
"density_atomic": 0.02236236204448617,
"volume": 983.7958958107686,
"volume_molar": 26.929806198557923,
"formula_full": "K8 Ba4 Sn2 Bi8",
"formula_reduced": "K4Ba2SnBi4",
"formula_anonymous": "AB2C4D4",
"energy": -67.7327408,
"energy_per_atom": -3.0787609454545457,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -67.7327408,
"band_gap": 0.0988999999999999,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0004794,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:25.134000Z",
"spacegroup": 8
},
{
"id": "mp-1265780",
"created_at": "2022-09-04T14:39:30.750295Z",
"structure_string": "Ba2 Al1 Tl1 V2 O7\n1.0\n3.488799 0.001138 0.003442\n-0.000411 3.895026 0.175742\n0.005805 0.573916 16.379861\nBa Al Tl V O\n2 1 1 2 7\ndirect\n0.501597 0.384368 0.185246 Ba\n0.497895 0.427838 0.768165 Ba\n0.499881 0.382128 0.476857 Al\n0.999925 0.978381 0.982689 Tl\n0.001312 0.920083 0.361827 V\n0.999368 0.968050 0.623354 V\n0.001578 0.840118 0.253550 O\n0.000020 0.553008 0.454878 O\n0.500976 0.147706 0.381527 O\n0.499823 0.047183 0.555045 O\n0.499517 0.914416 0.079976 O\n0.999841 0.487773 0.632771 O\n0.998264 0.948947 0.744117 O\n",
"nsites": 13,
"nelements": 5,
"elements": [
"Ba",
"Al",
"Tl",
"V",
"O"
],
"chemical_system": "Al-Ba-O-Tl-V",
"density": 5.379111894435184,
"density_atomic": 0.058497066035876275,
"volume": 222.23336794407936,
"volume_molar": 10.294774025600905,
"formula_full": "Ba2 Al1 Tl1 V2 O7",
"formula_reduced": "Ba2AlTlV2O7",
"formula_anonymous": "ABC2D2E7",
"energy": -94.2892784,
"energy_per_atom": -7.253021415384615,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -86.0802784,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9593712,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:25.134000Z",
"spacegroup": 6
},
{
"id": "mp-1063660",
"created_at": "2022-09-04T14:39:27.367963Z",
"structure_string": "Cs2 Al2\n1.0\n0.000000 4.177321 4.177321\n4.177321 0.000000 4.177321\n4.177321 4.177321 0.000000\nCs Al\n2 2\ndirect\n0.500000 0.500000 0.500000 Cs\n0.750000 0.750000 0.750000 Cs\n0.250000 0.250000 0.250000 Al\n0.000000 0.000000 0.000000 Al\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Cs",
"Al"
],
"chemical_system": "Al-Cs",
"density": 3.642240990518007,
"density_atomic": 0.027436988920397767,
"volume": 145.7885926041337,
"volume_molar": 21.948985646609703,
"formula_full": "Cs2 Al2",
"formula_reduced": "CsAl",
"formula_anonymous": "AB",
"energy": -7.24769828,
"energy_per_atom": -1.81192457,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -7.24769828,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 7.59e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:25.134000Z",
"spacegroup": 227
},
{
"id": "mp-1225902",
"created_at": "2022-09-04T14:39:07.187544Z",
"structure_string": "Cs1 K1\n1.0\n2.941658 -4.090562 0.000000\n2.941658 4.090562 0.000000\n0.000000 0.000000 7.712267\nCs K\n1 1\ndirect\n0.000000 0.000000 0.000000 Cs\n0.500000 0.500000 0.500000 K\n",
"nsites": 2,
"nelements": 2,
"elements": [
"Cs",
"K"
],
"chemical_system": "Cs-K",
"density": 1.5388624628247156,
"density_atomic": 0.010775632812941293,
"volume": 185.6039487164081,
"volume_molar": 55.88665523910154,
"formula_full": "Cs1 K1",
"formula_reduced": "CsK",
"formula_anonymous": "AB",
"energy": -1.92327077,
"energy_per_atom": -0.961635385,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1.92327077,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.001348,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:25.134000Z",
"spacegroup": 65
},
{
"id": "mp-1200464",
"created_at": "2022-09-04T14:39:45.607305Z",
"structure_string": "Fe12 Te12 Cl4 O40\n1.0\n16.442558 0.000000 0.000000\n0.000000 5.004604 0.000000\n0.000000 4.450804 12.319101\nFe Te Cl O\n12 12 4 40\ndirect\n0.762875 0.791756 0.220131 Fe\n0.262875 0.208244 0.279869 Fe\n0.237125 0.208244 0.779869 Fe\n0.737125 0.791756 0.720131 Fe\n0.948213 0.645103 0.396836 Fe\n0.448213 0.354897 0.103164 Fe\n0.051787 0.354897 0.603164 Fe\n0.551787 0.645103 0.896836 Fe\n0.064361 0.138805 0.406115 Fe\n0.564361 0.861195 0.093885 Fe\n0.935639 0.861195 0.593885 Fe\n0.435639 0.138805 0.906115 Fe\n0.752936 0.563634 0.497667 Te\n0.252936 0.436366 0.002333 Te\n0.247064 0.436366 0.502333 Te\n0.747064 0.563634 0.997667 Te\n0.915292 0.370032 0.198170 Te\n0.415292 0.629968 0.301830 Te\n0.084708 0.629968 0.801830 Te\n0.584708 0.370032 0.698170 Te\n0.120078 0.832410 0.214792 Te\n0.620078 0.167590 0.285208 Te\n0.879922 0.167590 0.785208 Te\n0.379922 0.832410 0.714792 Te\n0.912718 0.426033 0.947173 Cl\n0.412718 0.573967 0.552827 Cl\n0.087282 0.573967 0.052827 Cl\n0.587282 0.426033 0.447173 Cl\n0.700084 0.764414 0.577425 O\n0.200084 0.235586 0.922575 O\n0.299916 0.235586 0.422575 O\n0.799916 0.764414 0.077425 O\n0.862742 0.732042 0.494746 O\n0.362742 0.267958 0.005254 O\n0.137258 0.267958 0.505254 O\n0.637258 0.732042 0.994746 O\n0.732773 0.848486 0.359368 O\n0.232773 0.151514 0.140632 O\n0.267227 0.151514 0.640632 O\n0.767227 0.848486 0.859368 O\n0.865574 0.536814 0.300218 O\n0.365574 0.463186 0.199782 O\n0.134426 0.463186 0.699782 O\n0.634426 0.536814 0.800218 O\n0.830506 0.141512 0.180572 O\n0.330506 0.858488 0.319428 O\n0.169494 0.858488 0.819428 O\n0.669494 0.141512 0.680572 O\n0.973502 0.057311 0.304570 O\n0.473502 0.942689 0.195430 O\n0.026498 0.942689 0.695430 O\n0.526498 0.057311 0.804570 O\n0.973595 0.249325 0.497893 O\n0.473595 0.750675 0.002107 O\n0.026405 0.750675 0.502107 O\n0.526405 0.249325 0.997893 O\n0.040370 0.549305 0.307761 O\n0.540370 0.450695 0.192239 O\n0.959630 0.450695 0.692239 O\n0.459630 0.549305 0.807761 O\n0.202134 0.561976 0.255355 O\n0.702134 0.438024 0.244645 O\n0.797866 0.438024 0.744645 O\n0.297866 0.561976 0.755355 O\n0.151540 0.986593 0.331806 O\n0.651540 0.013407 0.168194 O\n0.848460 0.013407 0.668194 O\n0.348460 0.986593 0.831806 O\n",
"nsites": 68,
"nelements": 4,
"elements": [
"Fe",
"Te",
"Cl",
"O"
],
"chemical_system": "Cl-Fe-O-Te",
"density": 4.886555873219123,
"density_atomic": 0.06707965119500023,
"volume": 1013.7202383823422,
"volume_molar": 8.977597009998853,
"formula_full": "Fe12 Te12 Cl4 O40",
"formula_reduced": "Fe3Te3ClO10",
"formula_anonymous": "AB3C3D10",
"energy": -450.62589996,
"energy_per_atom": -6.62685147,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -393.61789996,
"band_gap": 1.9996,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 60.0002411,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:25.136000Z",
"spacegroup": 14
},
{
"id": "mp-30242",
"created_at": "2022-09-04T14:39:44.560272Z",
"structure_string": "Mg4 H2 O5\n1.0\n1.529520 -2.649207 0.000000\n1.529520 2.649207 0.000000\n0.000000 0.000000 12.189851\nMg H O\n4 2 5\ndirect\n0.333333 0.666667 0.100217 Mg\n0.666667 0.333333 0.899783 Mg\n0.000000 0.000000 0.301501 Mg\n0.000000 0.000000 0.698499 Mg\n0.666667 0.333333 0.531456 H\n0.333333 0.666667 0.468544 H\n0.333333 0.666667 0.799371 O\n0.666667 0.333333 0.200629 O\n0.333333 0.666667 0.388970 O\n0.666667 0.333333 0.611030 O\n0.000000 0.000000 0.000000 O\n",
"nsites": 11,
"nelements": 3,
"elements": [
"Mg",
"H",
"O"
],
"chemical_system": "H-Mg-O",
"density": 3.012779404662889,
"density_atomic": 0.11135077350749914,
"volume": 98.7869204093062,
"volume_molar": 5.408261272288717,
"formula_full": "Mg4 H2 O5",
"formula_reduced": "Mg4H2O5",
"formula_anonymous": "A2B4C5",
"energy": -66.14391309,
"energy_per_atom": -6.013083008181818,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -62.70891309,
"band_gap": 4.006500000000001,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.000302,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:25.136000Z",
"spacegroup": 164
},
{
"id": "mp-1048547",
"created_at": "2022-09-04T14:39:33.305919Z",
"structure_string": "Zn2 Ni4 O8\n1.0\n-1.385088 4.829783 -2.638193\n4.965195 -0.079032 3.352717\n5.024526 0.000011 -2.637944\nZn Ni O\n2 4 8\ndirect\n0.624999 0.749999 0.625000 Zn\n0.375001 0.250001 0.375000 Zn\n0.500000 0.000001 0.000000 Ni\n0.000000 0.000001 0.000000 Ni\n0.000000 0.500000 0.500000 Ni\n0.000000 0.499999 0.000000 Ni\n0.785943 0.522708 0.238647 O\n0.238657 0.977305 0.785931 O\n0.238659 0.977299 0.236760 O\n0.214057 0.477291 0.761353 O\n0.763256 0.477302 0.761344 O\n0.761343 0.022695 0.214069 O\n0.236744 0.522697 0.238656 O\n0.761341 0.022701 0.763240 O\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Zn",
"Ni",
"O"
],
"chemical_system": "Ni-O-Zn",
"density": 5.720201565253629,
"density_atomic": 0.09770723734671952,
"volume": 143.28518930813925,
"volume_molar": 6.163454134549012,
"formula_full": "Zn2 Ni4 O8",
"formula_reduced": "Zn(NiO2)2",
"formula_anonymous": "AB2C4",
"energy": -82.43054099,
"energy_per_atom": -5.8878957849999995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -66.77054099,
"band_gap": 0.1372,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0000878,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:25.139000Z",
"spacegroup": 141
},
{
"id": "mp-1193466",
"created_at": "2022-09-04T14:39:37.948739Z",
"structure_string": "Yb8 Pb4 S16\n1.0\n4.355616 0.000000 0.000000\n0.000000 10.741954 0.000000\n0.000000 0.000000 14.920650\nYb Pb S\n8 4 16\ndirect\n0.250000 0.449328 0.388104 Yb\n0.250000 0.949328 0.111896 Yb\n0.750000 0.550672 0.611896 Yb\n0.750000 0.050672 0.888104 Yb\n0.250000 0.398868 0.895665 Yb\n0.250000 0.898868 0.604335 Yb\n0.750000 0.601132 0.104335 Yb\n0.750000 0.101132 0.395665 Yb\n0.250000 0.766963 0.304075 Pb\n0.250000 0.266963 0.195925 Pb\n0.750000 0.233037 0.695925 Pb\n0.750000 0.733037 0.804075 Pb\n0.250000 0.174591 0.817658 S\n0.250000 0.674591 0.682342 S\n0.750000 0.825409 0.182342 S\n0.750000 0.325409 0.317658 S\n0.250000 0.195849 0.506201 S\n0.250000 0.695849 0.993799 S\n0.750000 0.804151 0.493799 S\n0.750000 0.304151 0.006201 S\n0.250000 0.039377 0.295023 S\n0.250000 0.539377 0.204977 S\n0.750000 0.960623 0.704977 S\n0.750000 0.460623 0.795023 S\n0.250000 0.372994 0.571420 S\n0.250000 0.872994 0.928580 S\n0.750000 0.627006 0.428580 S\n0.750000 0.127006 0.071420 S\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Yb",
"Pb",
"S"
],
"chemical_system": "Pb-S-Yb",
"density": 6.484549695600252,
"density_atomic": 0.04010859191233165,
"volume": 698.1047866552308,
"volume_molar": 15.01459032309846,
"formula_full": "Yb8 Pb4 S16",
"formula_reduced": "Yb2PbS4",
"formula_anonymous": "AB2C4",
"energy": -135.98424637,
"energy_per_atom": -4.856580227499999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -127.93624637,
"band_gap": 1.5684000000000005,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0026874,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:25.139000Z",
"spacegroup": 62
},
{
"id": "mp-1110995",
"created_at": "2022-09-04T14:39:27.394916Z",
"structure_string": "Na2 La1 Cu1 Cl6\n1.0\n0.000000 5.260472 5.260472\n5.260472 0.000000 5.260472\n5.260472 5.260472 0.000000\nNa La Cu Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Na\n0.250000 0.250000 0.250000 Na\n0.000000 0.000000 0.000000 La\n0.500000 0.500000 0.500000 Cu\n0.738485 0.261515 0.261515 Cl\n0.261515 0.261515 0.738485 Cl\n0.261515 0.738485 0.738485 Cl\n0.261515 0.738485 0.261515 Cl\n0.738485 0.261515 0.738485 Cl\n0.738485 0.738485 0.261515 Cl\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Na",
"La",
"Cu",
"Cl"
],
"chemical_system": "Cl-Cu-La-Na",
"density": 2.6301846637162605,
"density_atomic": 0.03434755790677466,
"volume": 291.14151367447334,
"volume_molar": 17.53295176427143,
"formula_full": "Na2 La1 Cu1 Cl6",
"formula_reduced": "Na2LaCuCl6",
"formula_anonymous": "ABC2D6",
"energy": -42.00138602,
"energy_per_atom": -4.200138602,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -38.31738602,
"band_gap": 1.3857,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004808,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:25.141000Z",
"spacegroup": 225
},
{
"id": "mp-1078909",
"created_at": "2022-09-04T14:39:30.939885Z",
"structure_string": "Cd1 Cu2 Ge1 Te4\n1.0\n-3.108714 3.108714 6.108669\n3.108714 -3.108714 6.108669\n3.108714 3.108714 -6.108669\nCd Cu Ge Te\n1 2 1 4\ndirect\n0.000000 0.000000 0.000000 Cd\n0.750000 0.250000 0.500000 Cu\n0.250000 0.750000 0.500000 Cu\n0.500000 0.500000 0.000000 Ge\n0.874748 0.401440 0.000000 Te\n0.401440 0.874748 0.000000 Te\n0.125252 0.125252 0.526691 Te\n0.598560 0.598560 0.473309 Te\n",
"nsites": 8,
"nelements": 4,
"elements": [
"Cd",
"Cu",
"Ge",
"Te"
],
"chemical_system": "Cd-Cu-Ge-Te",
"density": 5.784150512924865,
"density_atomic": 0.03387831987180952,
"volume": 236.1392191310195,
"volume_molar": 17.775795207043558,
"formula_full": "Cd1 Cu2 Ge1 Te4",
"formula_reduced": "CdCu2GeTe4",
"formula_anonymous": "ABC2D4",
"energy": -29.46504821,
"energy_per_atom": -3.68313102625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -27.77704821,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001354,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:25.143000Z",
"spacegroup": 121
}
]
}