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=12161",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-band_gap&page=12159",
"results": [
{
"id": "mp-1044635",
"created_at": "2022-09-04T14:43:41.214413Z",
"structure_string": "Mg6 Ag12 O24\n1.0\n3.206787 -5.554318 0.000000\n3.206787 5.554318 0.000000\n0.000000 0.000000 15.461905\nMg Ag O\n6 12 24\ndirect\n0.333333 0.666667 0.952195 Mg\n0.000000 0.000000 0.624547 Mg\n0.000000 0.000000 0.997573 Mg\n0.666667 0.333333 0.285851 Mg\n0.333333 0.666667 0.710832 Mg\n0.000000 0.000000 0.377784 Mg\n0.836062 0.672123 0.834497 Ag\n0.327877 0.163938 0.834497 Ag\n0.500412 0.000824 0.500104 Ag\n0.836062 0.163938 0.834497 Ag\n0.666667 0.333333 0.667422 Ag\n0.999176 0.499588 0.500104 Ag\n0.165289 0.330577 0.165420 Ag\n0.500412 0.499588 0.500104 Ag\n0.165289 0.834711 0.165420 Ag\n0.333333 0.666667 0.333865 Ag\n0.669423 0.834711 0.165420 Ag\n0.666667 0.333333 0.043497 Ag\n0.690421 0.845211 0.919209 O\n0.000000 0.000000 0.755512 O\n0.154789 0.845211 0.919209 O\n0.154789 0.309579 0.919209 O\n0.505731 0.011463 0.755348 O\n0.343443 0.171721 0.581969 O\n0.505731 0.494269 0.755348 O\n0.666667 0.333333 0.904603 O\n0.828279 0.171721 0.581969 O\n0.666667 0.333333 0.417334 O\n0.988537 0.494269 0.755348 O\n0.828279 0.656557 0.581969 O\n0.172471 0.344943 0.418360 O\n0.018975 0.509488 0.241108 O\n0.172471 0.827529 0.418360 O\n0.333333 0.666667 0.580411 O\n0.333333 0.666667 0.083257 O\n0.490512 0.509488 0.241108 O\n0.655057 0.827529 0.418360 O\n0.490512 0.981025 0.241108 O\n0.854708 0.709417 0.088864 O\n0.000000 0.000000 0.249906 O\n0.854708 0.145292 0.088864 O\n0.290583 0.145292 0.088864 O\n",
"nsites": 42,
"nelements": 3,
"elements": [
"Mg",
"Ag",
"O"
],
"chemical_system": "Ag-Mg-O",
"density": 5.499659375168796,
"density_atomic": 0.07625273741373945,
"volume": 550.799898134966,
"volume_molar": 7.8976059932438725,
"formula_full": "Mg6 Ag12 O24",
"formula_reduced": "Mg(AgO2)2",
"formula_anonymous": "AB2C4",
"energy": -202.86945714,
"energy_per_atom": -4.83022517,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -186.38145714,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 15.4695584,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:14.501000Z",
"spacegroup": 156
},
{
"id": "mp-850009",
"created_at": "2022-09-04T14:43:41.233801Z",
"structure_string": "Fe4 S8\n1.0\n5.673643 0.000000 0.000000\n0.000000 5.755740 0.000000\n0.000000 0.243884 6.414508\nFe S\n4 8\ndirect\n0.249313 0.010356 0.392271 Fe\n0.750687 0.510356 0.392271 Fe\n0.249313 0.489644 0.607729 Fe\n0.750687 0.989644 0.607729 Fe\n0.887043 0.353084 0.727163 S\n0.610788 0.879269 0.271802 S\n0.112957 0.853084 0.727163 S\n0.389212 0.379269 0.271802 S\n0.112957 0.646916 0.272837 S\n0.887043 0.146916 0.272837 S\n0.610788 0.620731 0.728198 S\n0.389212 0.120731 0.728198 S\n",
"nsites": 12,
"nelements": 2,
"elements": [
"Fe",
"S"
],
"chemical_system": "Fe-S",
"density": 3.8042874383946015,
"density_atomic": 0.05728682088792492,
"volume": 209.4722627997916,
"volume_molar": 10.512262099133805,
"formula_full": "Fe4 S8",
"formula_reduced": "FeS2",
"formula_anonymous": "AB2",
"energy": -71.8917322,
"energy_per_atom": -5.990977683333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -67.8677322,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.5541009,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:14.893000Z",
"spacegroup": 13
},
{
"id": "mp-1041164",
"created_at": "2022-09-04T14:43:41.213246Z",
"structure_string": "Ca2 Ti6 P6 O26\n1.0\n6.473573 0.000000 0.000000\n0.000000 7.754991 0.000000\n0.000000 1.767257 10.254303\nCa Ti P O\n2 6 6 26\ndirect\n0.750000 0.349678 0.191420 Ca\n0.250000 0.650322 0.808580 Ca\n0.250000 0.648788 0.199889 Ti\n0.750000 0.351212 0.800111 Ti\n0.250000 0.207392 0.436405 Ti\n0.500000 0.000000 0.000000 Ti\n0.750000 0.792608 0.563595 Ti\n0.000000 0.000000 0.000000 Ti\n0.250000 0.780720 0.490684 P\n0.750000 0.219280 0.509316 P\n0.250000 0.262855 0.761485 P\n0.750000 0.737145 0.238515 P\n0.750000 0.682169 0.884747 P\n0.250000 0.317831 0.115253 P\n0.750000 0.640037 0.742448 O\n0.561469 0.249447 0.416315 O\n0.250000 0.215094 0.624877 O\n0.551088 0.786709 0.902682 O\n0.750000 0.340807 0.609947 O\n0.750000 0.133626 0.904904 O\n0.250000 0.659193 0.390053 O\n0.051088 0.213291 0.097318 O\n0.250000 0.974140 0.416095 O\n0.750000 0.025860 0.583905 O\n0.063540 0.378942 0.785339 O\n0.250000 0.866374 0.095096 O\n0.563540 0.621058 0.214661 O\n0.750000 0.495061 0.964982 O\n0.750000 0.784906 0.375123 O\n0.448912 0.213291 0.097318 O\n0.938531 0.249447 0.416315 O\n0.438531 0.750553 0.583685 O\n0.436460 0.378942 0.785339 O\n0.250000 0.359963 0.257552 O\n0.750000 0.909414 0.134956 O\n0.250000 0.090586 0.865044 O\n0.936460 0.621058 0.214661 O\n0.948912 0.786709 0.902682 O\n0.061469 0.750553 0.583685 O\n0.250000 0.504939 0.035018 O\n",
"nsites": 40,
"nelements": 4,
"elements": [
"Ca",
"Ti",
"P",
"O"
],
"chemical_system": "Ca-O-P-Ti",
"density": 3.1262541046338317,
"density_atomic": 0.07770133801100178,
"volume": 514.7916499756591,
"volume_molar": 7.750369445565175,
"formula_full": "Ca2 Ti6 P6 O26",
"formula_reduced": "CaTi3P3O13",
"formula_anonymous": "AB3C3D13",
"energy": -335.08820918000004,
"energy_per_atom": -8.377205229500001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -317.22620918,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.9998723,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:14.064000Z",
"spacegroup": 11
},
{
"id": "mp-639306",
"created_at": "2022-09-04T14:43:41.224529Z",
"structure_string": "Ce20 B20 C20\n1.0\n8.308609 0.000000 0.000000\n0.000000 8.331469 0.000000\n0.000000 0.000000 12.139358\nCe B C\n20 20 20\ndirect\n0.447827 0.098911 0.861466 Ce\n0.938824 0.802653 0.633442 Ce\n0.342860 0.590646 0.096673 Ce\n0.660089 0.492271 0.917706 Ce\n0.842860 0.909354 0.903327 Ce\n0.552173 0.598911 0.638534 Ce\n0.839911 0.507729 0.417706 Ce\n0.254664 0.290642 0.328417 Ce\n0.754664 0.209358 0.671583 Ce\n0.061176 0.302653 0.866558 Ce\n0.052173 0.901089 0.361466 Ce\n0.339911 0.992271 0.582294 Ce\n0.561176 0.197347 0.133442 Ce\n0.745336 0.790642 0.171583 Ce\n0.438824 0.697347 0.366558 Ce\n0.157140 0.409354 0.596673 Ce\n0.160089 0.007729 0.082294 Ce\n0.245336 0.709358 0.828417 Ce\n0.947827 0.401089 0.138534 Ce\n0.657140 0.090646 0.403327 Ce\n0.061649 0.705381 0.180325 B\n0.938351 0.205381 0.319675 B\n0.399423 0.980617 0.260506 B\n0.561649 0.794619 0.819675 B\n0.978920 0.607505 0.959551 B\n0.879915 0.096128 0.213609 B\n0.478920 0.892495 0.040449 B\n0.620085 0.903872 0.713609 B\n0.100577 0.019383 0.760506 B\n0.815383 0.198667 0.991939 B\n0.184617 0.698667 0.508061 B\n0.899423 0.519383 0.739494 B\n0.379915 0.403872 0.786391 B\n0.120085 0.596128 0.286391 B\n0.438351 0.294619 0.680325 B\n0.600577 0.480617 0.239494 B\n0.021080 0.107505 0.540449 B\n0.521080 0.392495 0.459551 B\n0.315383 0.301333 0.008061 B\n0.684617 0.801333 0.491939 B\n0.056405 0.116421 0.661143 C\n0.147415 0.597168 0.408367 C\n0.972445 0.199076 0.439902 C\n0.854586 0.506379 0.621309 C\n0.248252 0.697927 0.623173 C\n0.352585 0.402832 0.908367 C\n0.943595 0.616421 0.838857 C\n0.852585 0.097168 0.091633 C\n0.527555 0.800924 0.939902 C\n0.472445 0.300924 0.560098 C\n0.251748 0.302073 0.123173 C\n0.443595 0.883579 0.161143 C\n0.145414 0.006379 0.878691 C\n0.027555 0.699076 0.060098 C\n0.354586 0.993621 0.378691 C\n0.751748 0.197927 0.876827 C\n0.645414 0.493621 0.121309 C\n0.647415 0.902832 0.591633 C\n0.748252 0.802073 0.376827 C\n0.556405 0.383579 0.338857 C\n",
"nsites": 60,
"nelements": 3,
"elements": [
"Ce",
"B",
"C"
],
"chemical_system": "B-C-Ce",
"density": 6.43954305070007,
"density_atomic": 0.0714012190453108,
"volume": 840.3217872502197,
"volume_molar": 8.434226810859327,
"formula_full": "Ce20 B20 C20",
"formula_reduced": "CeBC",
"formula_anonymous": "ABC",
"energy": -461.32571324,
"energy_per_atom": -7.688761887333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -461.32571324,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.5729278,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:20.334000Z",
"spacegroup": 19
},
{
"id": "mp-1189223",
"created_at": "2022-09-04T14:43:41.260957Z",
"structure_string": "Lu10 Ga6\n1.0\n4.224962 -7.317850 0.000000\n4.224962 7.317850 0.000000\n0.000000 0.000000 6.322602\nLu Ga\n10 6\ndirect\n0.666667 0.333333 0.000000 Lu\n0.333333 0.666667 0.000000 Lu\n0.333333 0.666667 0.500000 Lu\n0.666667 0.333333 0.500000 Lu\n0.758612 0.758612 0.750000 Lu\n0.241388 0.000000 0.750000 Lu\n0.000000 0.241388 0.750000 Lu\n0.241388 0.241388 0.250000 Lu\n0.758612 0.000000 0.250000 Lu\n0.000000 0.758612 0.250000 Lu\n0.401162 0.401162 0.750000 Ga\n0.598838 0.000000 0.750000 Ga\n0.000000 0.598838 0.750000 Ga\n0.598838 0.598838 0.250000 Ga\n0.401162 0.000000 0.250000 Ga\n0.000000 0.401162 0.250000 Ga\n",
"nsites": 16,
"nelements": 2,
"elements": [
"Lu",
"Ga"
],
"chemical_system": "Ga-Lu",
"density": 9.208265389600966,
"density_atomic": 0.04092491935511439,
"volume": 390.9598418793335,
"volume_molar": 14.715094995654308,
"formula_full": "Lu10 Ga6",
"formula_reduced": "Lu5Ga3",
"formula_anonymous": "A3B5",
"energy": -71.16052689,
"energy_per_atom": -4.447532930625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -71.16052689,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0006323,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:14.661000Z",
"spacegroup": 193
},
{
"id": "mp-1076118",
"created_at": "2022-09-04T14:43:41.413272Z",
"structure_string": "Sr24 Ca8 Co28 Cu4 O80\n1.0\n-0.054728 -0.005970 10.845786\n11.143345 0.011352 -0.056981\n-5.528526 15.791420 -5.401143\nSr Ca Co Cu O\n24 8 28 4 80\ndirect\n0.307289 0.060336 0.610662 Sr\n0.312319 0.557871 0.613380 Sr\n0.809374 0.064778 0.612654 Sr\n0.807489 0.561437 0.613148 Sr\n0.195871 0.435677 0.388094 Sr\n0.197597 0.442383 0.889966 Sr\n0.195679 0.936114 0.385936 Sr\n0.695560 0.440807 0.387415 Sr\n0.694403 0.442980 0.888624 Sr\n0.695349 0.935987 0.386225 Sr\n0.698162 0.937401 0.890356 Sr\n0.057013 0.294284 0.112424 Sr\n0.059923 0.300612 0.612303 Sr\n0.060744 0.800300 0.612427 Sr\n0.556077 0.306653 0.612442 Sr\n0.553538 0.800867 0.110500 Sr\n0.559782 0.797049 0.609856 Sr\n0.441862 0.200578 0.385370 Sr\n0.448045 0.204014 0.890505 Sr\n0.445636 0.696242 0.385001 Sr\n0.442149 0.695779 0.887500 Sr\n0.943569 0.200389 0.384868 Sr\n0.944018 0.201352 0.890630 Sr\n0.946640 0.694994 0.384812 Sr\n0.303865 0.060495 0.107882 Ca\n0.302661 0.568982 0.107156 Ca\n0.801940 0.063695 0.107680 Ca\n0.798869 0.567191 0.108030 Ca\n0.199815 0.932323 0.897107 Ca\n0.058619 0.792558 0.107958 Ca\n0.555341 0.290942 0.109034 Ca\n0.958657 0.708816 0.895315 Ca\n0.008110 0.000238 0.005000 Co\n0.001205 0.996896 0.494664 Co\n0.009941 0.505864 0.008797 Co\n0.006351 0.504514 0.508059 Co\n0.502366 0.999067 0.999079 Co\n0.503343 0.000856 0.498512 Co\n0.505193 0.503444 0.005373 Co\n0.504474 0.501586 0.501978 Co\n0.259043 0.252475 0.006970 Co\n0.253152 0.250502 0.502775 Co\n0.253092 0.751073 0.001278 Co\n0.255804 0.750440 0.503087 Co\n0.758366 0.256474 0.011285 Co\n0.749842 0.249283 0.495844 Co\n0.756679 0.749933 0.999538 Co\n0.755188 0.750558 0.500660 Co\n0.105303 0.085790 0.243121 Co\n0.113788 0.088904 0.755559 Co\n0.106854 0.592937 0.244749 Co\n0.607286 0.095550 0.245804 Co\n0.609999 0.091023 0.749704 Co\n0.605912 0.587778 0.242760 Co\n0.359084 0.405346 0.244476 Co\n0.354194 0.904182 0.245456 Co\n0.852490 0.404192 0.243804 Co\n0.867653 0.411315 0.754504 Co\n0.860184 0.905499 0.245997 Co\n0.865816 0.902709 0.753368 Co\n0.107817 0.599763 0.753543 Cu\n0.623022 0.604011 0.752796 Cu\n0.362254 0.402648 0.752131 Cu\n0.357926 0.904461 0.753423 Cu\n0.119537 0.116557 0.494745 O\n0.134058 0.126216 0.992919 O\n0.120763 0.615081 0.494597 O\n0.122599 0.628490 0.991295 O\n0.619973 0.120139 0.493940 O\n0.632358 0.133964 0.995571 O\n0.625350 0.623057 0.492209 O\n0.632316 0.633158 0.996925 O\n0.128390 0.387574 0.011811 O\n0.130112 0.369960 0.503663 O\n0.134414 0.882281 0.013799 O\n0.132861 0.872054 0.504353 O\n0.632465 0.385126 0.015749 O\n0.630627 0.373657 0.504539 O\n0.631587 0.891063 0.011195 O\n0.636040 0.875745 0.505647 O\n0.369255 0.123931 0.492929 O\n0.381874 0.115599 0.995037 O\n0.372371 0.623700 0.493574 O\n0.374069 0.619099 0.996532 O\n0.870638 0.124994 0.494115 O\n0.875926 0.115362 0.994050 O\n0.873356 0.627086 0.492762 O\n0.882125 0.613654 0.996651 O\n0.378600 0.376117 0.014067 O\n0.377414 0.377166 0.503389 O\n0.377426 0.882786 0.012082 O\n0.385703 0.882580 0.503397 O\n0.876041 0.378129 0.013624 O\n0.880504 0.382013 0.502227 O\n0.882627 0.873757 0.012873 O\n0.884462 0.883285 0.503450 O\n0.092225 0.091439 0.138742 O\n0.088285 0.090369 0.648352 O\n0.092950 0.601543 0.139255 O\n0.068878 0.581486 0.636114 O\n0.590760 0.101881 0.141020 O\n0.583110 0.095755 0.642775 O\n0.589570 0.596060 0.138544 O\n0.577433 0.586331 0.637104 O\n0.437022 0.410537 0.352970 O\n0.438974 0.415706 0.866581 O\n0.435706 0.911759 0.355411 O\n0.442927 0.909424 0.866871 O\n0.933448 0.409185 0.351291 O\n0.939057 0.405028 0.859168 O\n0.939071 0.910911 0.356692 O\n0.948706 0.899090 0.860292 O\n0.336207 0.284528 0.140087 O\n0.323294 0.300729 0.638305 O\n0.330750 0.788910 0.141165 O\n0.324034 0.797875 0.640191 O\n0.834708 0.284113 0.140616 O\n0.837400 0.308978 0.647297 O\n0.842378 0.788688 0.143395 O\n0.835770 0.800096 0.645077 O\n0.181879 0.190040 0.351272 O\n0.192889 0.207318 0.858829 O\n0.182420 0.696353 0.353204 O\n0.187272 0.710473 0.868242 O\n0.682565 0.198686 0.355198 O\n0.688785 0.206148 0.853050 O\n0.684533 0.693162 0.350639 O\n0.700974 0.701759 0.868667 O\n0.426117 0.058983 0.239323 O\n0.438815 0.060153 0.751109 O\n0.424922 0.560894 0.237066 O\n0.456605 0.550138 0.752834 O\n0.925139 0.061581 0.238466 O\n0.937221 0.061964 0.753258 O\n0.925707 0.558404 0.236847 O\n0.936251 0.573835 0.760407 O\n0.184865 0.439008 0.246941 O\n0.192762 0.448998 0.751858 O\n0.174318 0.925724 0.240499 O\n0.181363 0.936313 0.762100 O\n0.673163 0.426832 0.239738 O\n0.701175 0.449168 0.751384 O\n0.685821 0.940267 0.247143 O\n0.688344 0.936802 0.751542 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Co",
"Cu",
"O"
],
"chemical_system": "Ca-Co-Cu-O-Sr",
"density": 4.8784201754878005,
"density_atomic": 0.07544013321554092,
"volume": 1908.7983260657275,
"volume_molar": 7.982675140291797,
"formula_full": "Sr24 Ca8 Co28 Cu4 O80",
"formula_reduced": "Sr6Ca2Co7CuO20",
"formula_anonymous": "AB2C6D7E20",
"energy": -943.79024806,
"energy_per_atom": -6.554098944861111,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -842.96624806,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.3543051,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:12.805000Z",
"spacegroup": 1
},
{
"id": "mp-567492",
"created_at": "2022-09-04T14:43:41.717894Z",
"structure_string": "Ce8 W4 C8\n1.0\n5.677298 0.000000 0.000000\n0.000000 5.677298 0.000000\n0.000000 0.000000 10.413546\nCe W C\n8 4 8\ndirect\n0.184211 0.184211 0.344505 Ce\n0.315789 0.684211 0.844505 Ce\n0.684211 0.315789 0.844505 Ce\n0.684211 0.315789 0.155495 Ce\n0.315789 0.684211 0.155495 Ce\n0.184211 0.184211 0.655495 Ce\n0.815789 0.815789 0.344505 Ce\n0.815789 0.815789 0.655495 Ce\n0.320535 0.679465 0.500000 W\n0.820535 0.820535 0.000000 W\n0.179465 0.179465 0.000000 W\n0.679465 0.320535 0.500000 W\n0.000000 0.000000 0.145272 C\n0.500000 0.500000 0.645272 C\n0.500000 0.000000 0.500000 C\n0.500000 0.500000 0.354728 C\n0.000000 0.000000 0.854728 C\n0.500000 0.000000 0.000000 C\n0.000000 0.500000 0.000000 C\n0.000000 0.500000 0.500000 C\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Ce",
"W",
"C"
],
"chemical_system": "C-Ce-W",
"density": 9.658951880853724,
"density_atomic": 0.05958651340160444,
"volume": 335.64642161898126,
"volume_molar": 10.106549982899061,
"formula_full": "Ce8 W4 C8",
"formula_reduced": "Ce2WC2",
"formula_anonymous": "AB2C2",
"energy": -178.61415494,
"energy_per_atom": -8.930707747,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -178.61415494,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.6978938,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:16.267000Z",
"spacegroup": 136
},
{
"id": "mp-1105477",
"created_at": "2022-09-04T14:43:41.776024Z",
"structure_string": "La1 Mn3 V4 O12\n1.0\n3.854483 3.854483 3.854483\n3.854483 -3.854483 -3.854483\n-3.854483 3.854483 -3.854483\nLa Mn V O\n1 3 4 12\ndirect\n0.000000 0.000000 0.000000 La\n0.500000 0.000000 0.500000 Mn\n0.000000 0.500000 0.500000 Mn\n0.500000 0.500000 0.000000 Mn\n0.000000 0.500000 0.000000 V\n0.500000 0.500000 0.500000 V\n0.000000 0.000000 0.500000 V\n0.500000 0.000000 0.000000 V\n0.749198 0.498396 0.749198 O\n0.250802 0.501604 0.250802 O\n0.250802 0.000000 0.749198 O\n0.749198 0.000000 0.250802 O\n0.000000 0.250802 0.749198 O\n0.000000 0.749198 0.250802 O\n0.501604 0.250802 0.250802 O\n0.498396 0.749198 0.749198 O\n0.250802 0.250802 0.501604 O\n0.749198 0.749198 0.498396 O\n0.250802 0.749198 0.000000 O\n0.749198 0.250802 0.000000 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"La",
"Mn",
"V",
"O"
],
"chemical_system": "La-Mn-O-V",
"density": 5.070666099732257,
"density_atomic": 0.08731153039699785,
"volume": 229.06482006513642,
"volume_molar": 6.897302947981618,
"formula_full": "La1 Mn3 V4 O12",
"formula_reduced": "LaMn3V4O12",
"formula_anonymous": "AB3C4D12",
"energy": -174.00711994,
"energy_per_atom": -8.700355996999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -153.95911994,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 20.021906,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:14.167000Z",
"spacegroup": 229
},
{
"id": "mp-1187875",
"created_at": "2022-09-04T14:43:41.792068Z",
"structure_string": "Yb4\n1.0\n1.922981 -3.330702 0.000000\n1.922981 3.330702 0.000000\n0.000000 0.000000 12.617207\nYb\n4\ndirect\n0.000000 0.000000 0.000000 Yb\n0.333333 0.666667 0.250000 Yb\n0.000000 0.000000 0.500000 Yb\n0.666667 0.333333 0.750000 Yb\n",
"nsites": 4,
"nelements": 1,
"elements": [
"Yb"
],
"chemical_system": "Yb",
"density": 7.111342572684615,
"density_atomic": 0.024748905443878214,
"volume": 161.6233093245513,
"volume_molar": 24.332957971236713,
"formula_full": "Yb4",
"formula_reduced": "Yb",
"formula_anonymous": "A",
"energy": -6.09746621,
"energy_per_atom": -1.5243665525,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -6.09746621,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001664,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:14.060000Z",
"spacegroup": 194
},
{
"id": "mp-976150",
"created_at": "2022-09-04T14:43:41.576778Z",
"structure_string": "Na1 Al3\n1.0\n-2.187721 2.187721 3.980206\n2.187721 -2.187721 3.980206\n2.187721 2.187721 -3.980206\nNa Al\n1 3\ndirect\n0.000000 0.000000 0.000000 Na\n0.750000 0.250000 0.500000 Al\n0.250000 0.750000 0.500000 Al\n0.500000 0.500000 0.000000 Al\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Na",
"Al"
],
"chemical_system": "Al-Na",
"density": 2.264951651069404,
"density_atomic": 0.05249411020827872,
"volume": 76.19902469304394,
"volume_molar": 11.47203131190566,
"formula_full": "Na1 Al3",
"formula_reduced": "NaAl3",
"formula_anonymous": "AB3",
"energy": -11.80759682,
"energy_per_atom": -2.951899205,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -11.80759682,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0058928,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:23.465000Z",
"spacegroup": 139
},
{
"id": "mp-1186326",
"created_at": "2022-09-04T14:43:41.609803Z",
"structure_string": "Nd1 Re1 O3\n1.0\n4.000753 0.000000 0.000000\n0.000000 4.000753 0.000000\n0.000000 0.000000 4.000753\nNd Re O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Nd\n0.500000 0.500000 0.500000 Re\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Nd",
"Re",
"O"
],
"chemical_system": "Nd-O-Re",
"density": 9.813618594340609,
"density_atomic": 0.0780808955126314,
"volume": 64.03615080453494,
"volume_molar": 7.712694277469933,
"formula_full": "Nd1 Re1 O3",
"formula_reduced": "NdReO3",
"formula_anonymous": "ABC3",
"energy": -43.10647808,
"energy_per_atom": -8.621295616000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -41.04547808,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.9963503,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:16.720000Z",
"spacegroup": 221
},
{
"id": "mp-570442",
"created_at": "2022-09-04T14:43:41.662169Z",
"structure_string": "Th6 Mg23\n1.0\n0.000000 7.153707 7.153707\n7.153707 0.000000 7.153707\n7.153707 7.153707 0.000000\nTh Mg\n6 23\ndirect\n0.183636 0.816364 0.183636 Th\n0.183636 0.816364 0.816364 Th\n0.183636 0.183636 0.816364 Th\n0.816364 0.183636 0.183636 Th\n0.816364 0.816364 0.183636 Th\n0.816364 0.183636 0.816364 Th\n0.619797 0.619797 0.619797 Mg\n0.169999 0.490003 0.169999 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.500000 Mg\n0.830001 0.830001 0.830001 Mg\n0.830001 0.830001 0.509997 Mg\n0.169999 0.169999 0.490003 Mg\n0.619797 0.619797 0.140608 Mg\n0.380203 0.859392 0.380203 Mg\n0.500000 0.500000 0.000000 Mg\n0.140608 0.619797 0.619797 Mg\n0.859392 0.380203 0.380203 Mg\n0.830001 0.509997 0.830001 Mg\n0.169999 0.169999 0.169999 Mg\n0.490003 0.169999 0.169999 Mg\n0.500000 0.000000 0.500000 Mg\n0.619797 0.140608 0.619797 Mg\n0.380203 0.380203 0.380203 Mg\n0.380203 0.380203 0.859392 Mg\n0.500000 0.000000 0.000000 Mg\n0.509997 0.830001 0.830001 Mg\n0.000000 0.500000 0.000000 Mg\n0.000000 0.000000 0.500000 Mg\n",
"nsites": 29,
"nelements": 2,
"elements": [
"Th",
"Mg"
],
"chemical_system": "Mg-Th",
"density": 4.425242703551597,
"density_atomic": 0.03960723789715519,
"volume": 732.1894062722041,
"volume_molar": 15.204647129489794,
"formula_full": "Th6 Mg23",
"formula_reduced": "Th6Mg23",
"formula_anonymous": "A6B23",
"energy": -81.14870076,
"energy_per_atom": -2.798231060689655,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -81.14870076,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0081993,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:15.670000Z",
"spacegroup": 225
}
]
}