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=is_gap_direct&page=10378",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=is_gap_direct&page=10376",
"results": [
{
"id": "mp-1213030",
"created_at": "2022-09-04T14:46:05.580332Z",
"structure_string": "Er8 Fe2\n1.0\n0.000000 5.213073 5.213073\n5.213073 0.000000 5.213073\n5.213073 5.213073 0.000000\nEr Fe\n8 2\ndirect\n0.384961 0.384961 0.384961 Er\n0.384961 0.384961 0.845117 Er\n0.384961 0.845117 0.384961 Er\n0.865039 0.865039 0.404883 Er\n0.865039 0.865039 0.865039 Er\n0.845117 0.384961 0.384961 Er\n0.865039 0.404883 0.865039 Er\n0.404883 0.865039 0.865039 Er\n0.000000 0.000000 0.000000 Fe\n0.250000 0.250000 0.250000 Fe\n",
"nsites": 10,
"nelements": 2,
"elements": [
"Er",
"Fe"
],
"chemical_system": "Er-Fe",
"density": 8.49638912653774,
"density_atomic": 0.03529300070592673,
"volume": 283.34230017230317,
"volume_molar": 17.063272148997818,
"formula_full": "Er8 Fe2",
"formula_reduced": "Er4Fe",
"formula_anonymous": "AB4",
"energy": -49.21894462,
"energy_per_atom": -4.921894462,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -49.21894462,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0008931,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:21.667000Z",
"spacegroup": 227
},
{
"id": "mp-9745",
"created_at": "2022-09-04T14:46:05.589256Z",
"structure_string": "Ba6 Na2 Ru2 O12\n1.0\n4.994645 -5.128177 0.000000\n4.994645 5.128177 0.000000\n-0.270635 0.000000 7.153421\nBa Na Ru O\n6 2 2 12\ndirect\n0.106930 0.750000 0.393070 Ba\n0.393070 0.106930 0.750000 Ba\n0.893070 0.250000 0.606930 Ba\n0.606930 0.893070 0.250000 Ba\n0.750000 0.393070 0.106930 Ba\n0.250000 0.606930 0.893070 Ba\n0.250000 0.250000 0.250000 Na\n0.750000 0.750000 0.750000 Na\n0.000000 0.000000 0.000000 Ru\n0.500000 0.500000 0.500000 Ru\n0.448535 0.765540 0.580612 O\n0.580612 0.448535 0.765540 O\n0.765540 0.580612 0.448535 O\n0.051465 0.919388 0.734460 O\n0.734460 0.051465 0.919388 O\n0.919388 0.734460 0.051465 O\n0.551465 0.234460 0.419388 O\n0.419388 0.551465 0.234460 O\n0.234460 0.419388 0.551465 O\n0.948535 0.080612 0.265540 O\n0.080612 0.265540 0.948535 O\n0.265540 0.948535 0.080612 O\n",
"nsites": 22,
"nelements": 4,
"elements": [
"Ba",
"Na",
"Ru",
"O"
],
"chemical_system": "Ba-Na-O-Ru",
"density": 5.728096149603655,
"density_atomic": 0.060035933465809904,
"volume": 366.44720469831395,
"volume_molar": 10.030893853644455,
"formula_full": "Ba6 Na2 Ru2 O12",
"formula_reduced": "Ba3NaRuO6",
"formula_anonymous": "ABC3D6",
"energy": -145.92085743,
"energy_per_atom": -6.632766246818182,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -137.67685743,
"band_gap": 0.5280999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.998667,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:21.487000Z",
"spacegroup": 167
},
{
"id": "mp-561543",
"created_at": "2022-09-04T14:46:05.599923Z",
"structure_string": "Be6 F12\n1.0\n-4.280430 4.280430 4.280430\n4.280430 -4.280430 4.280430\n4.280430 4.280430 -4.280430\nBe F\n6 12\ndirect\n0.250000 0.500000 0.750000 Be\n0.750000 0.250000 0.500000 Be\n0.500000 0.250000 0.750000 Be\n0.250000 0.750000 0.500000 Be\n0.750000 0.500000 0.250000 Be\n0.500000 0.750000 0.250000 Be\n0.291174 0.678861 0.678861 F\n0.000000 0.612313 0.321139 F\n0.708826 0.387687 0.387687 F\n0.612313 0.321139 0.000000 F\n0.678861 0.678861 0.291174 F\n0.321139 0.612313 0.000000 F\n0.321139 0.000000 0.612313 F\n0.612313 0.000000 0.321139 F\n0.678861 0.291174 0.678861 F\n0.387687 0.387687 0.708826 F\n0.387687 0.708826 0.387687 F\n0.000000 0.321139 0.612313 F\n",
"nsites": 18,
"nelements": 2,
"elements": [
"Be",
"F"
],
"chemical_system": "Be-F",
"density": 1.4929974448624364,
"density_atomic": 0.05737864869937752,
"volume": 313.70554044078204,
"volume_molar": 10.495438454034788,
"formula_full": "Be6 F12",
"formula_reduced": "BeF2",
"formula_anonymous": "AB2",
"energy": -109.32206293,
"energy_per_atom": -6.073447940555556,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -103.77806293,
"band_gap": 8.0368,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 8.85e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:21.769000Z",
"spacegroup": 217
},
{
"id": "mp-6525",
"created_at": "2022-09-04T14:46:05.593434Z",
"structure_string": "Na2 Sn4 P6 O24\n1.0\n7.976624 -4.342184 0.000000\n7.976624 4.342184 0.000000\n5.612897 0.000000 7.139782\nNa Sn P O\n2 4 6 24\ndirect\n0.000000 0.000000 0.000000 Na\n0.500000 0.500000 0.500000 Na\n0.147173 0.147173 0.147173 Sn\n0.852827 0.852827 0.852827 Sn\n0.354348 0.354348 0.354348 Sn\n0.645652 0.645652 0.645652 Sn\n0.957078 0.250893 0.541846 P\n0.250893 0.541846 0.957078 P\n0.042922 0.749107 0.458154 P\n0.749107 0.458154 0.042922 P\n0.541846 0.957078 0.250893 P\n0.458154 0.042922 0.749107 P\n0.401577 0.594907 0.762211 O\n0.594907 0.762211 0.401577 O\n0.762211 0.401577 0.594907 O\n0.598423 0.405093 0.237789 O\n0.405093 0.237789 0.598423 O\n0.237789 0.598423 0.405093 O\n0.291177 0.035715 0.938013 O\n0.035715 0.938013 0.291177 O\n0.938013 0.291177 0.035715 O\n0.708823 0.964285 0.061987 O\n0.964285 0.061987 0.708823 O\n0.061987 0.708823 0.964285 O\n0.758453 0.633202 0.022366 O\n0.022366 0.758453 0.633202 O\n0.633202 0.022366 0.758453 O\n0.241547 0.366798 0.977634 O\n0.977634 0.241547 0.366798 O\n0.366798 0.977634 0.241547 O\n0.111264 0.300744 0.510289 O\n0.510289 0.111264 0.300744 O\n0.300744 0.510289 0.111264 O\n0.888736 0.699256 0.489711 O\n0.489711 0.888736 0.699256 O\n0.699256 0.489711 0.888736 O\n",
"nsites": 36,
"nelements": 4,
"elements": [
"Na",
"Sn",
"P",
"O"
],
"chemical_system": "Na-O-P-Sn",
"density": 3.661771992839095,
"density_atomic": 0.07278807097621166,
"volume": 494.58653756280194,
"volume_molar": 8.27352707556728,
"formula_full": "Na2 Sn4 P6 O24",
"formula_reduced": "NaSn2(PO4)3",
"formula_anonymous": "AB2C3D12",
"energy": -261.01622127,
"energy_per_atom": -7.250450590833334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -244.52822127,
"band_gap": 3.3552,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0008583,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:16.334000Z",
"spacegroup": 148
},
{
"id": "mp-1188684",
"created_at": "2022-09-04T14:46:05.595164Z",
"structure_string": "Tb6 Ru1 Br10\n1.0\n7.382109 0.000000 0.000000\n-2.532328 8.880897 0.000000\n-1.149959 -3.443952 8.543931\nTb Ru Br\n6 1 10\ndirect\n0.122181 0.043822 0.749851 Tb\n0.877819 0.956178 0.250149 Tb\n0.976974 0.299314 0.094058 Tb\n0.023026 0.700686 0.905942 Tb\n0.364933 0.140688 0.182304 Tb\n0.635067 0.859312 0.817696 Tb\n0.000000 0.000000 0.000000 Ru\n0.550122 0.178259 0.915384 Br\n0.449878 0.821741 0.084616 Br\n0.362511 0.462877 0.277594 Br\n0.637489 0.537123 0.722406 Br\n0.258887 0.086159 0.461018 Br\n0.741113 0.913841 0.538982 Br\n0.799470 0.264384 0.354794 Br\n0.200530 0.735616 0.645206 Br\n0.088813 0.369677 0.825934 Br\n0.911187 0.630323 0.174066 Br\n",
"nsites": 17,
"nelements": 3,
"elements": [
"Tb",
"Ru",
"Br"
],
"chemical_system": "Br-Ru-Tb",
"density": 5.4952144945843955,
"density_atomic": 0.03034966504799699,
"volume": 560.1379775729011,
"volume_molar": 19.842527917445494,
"formula_full": "Tb6 Ru1 Br10",
"formula_reduced": "Tb6RuBr10",
"formula_anonymous": "AB6C10",
"energy": -85.51157714,
"energy_per_atom": -5.030092772941177,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -80.17157714,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9982946,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:19.094000Z",
"spacegroup": 2
},
{
"id": "mp-1234080",
"created_at": "2022-09-04T14:46:05.599473Z",
"structure_string": "Mg1 Au4 Se4 Cl4 O12\n1.0\n4.745579 0.057755 -0.251215\n0.430732 9.891007 1.345059\n-0.889863 -0.328550 11.069171\nMg Au Se Cl O\n1 4 4 4 12\ndirect\n0.111711 0.439453 0.433583 Mg\n0.041787 0.579681 0.203095 Au\n0.017382 0.997082 0.996847 Au\n0.973134 0.419370 0.809149 Au\n0.981365 0.009428 0.492787 Au\n0.749055 0.867114 0.245513 Se\n0.215400 0.712607 0.895879 Se\n0.838196 0.289494 0.090102 Se\n0.250481 0.130581 0.747405 Se\n0.244156 0.487127 0.654680 Cl\n0.608753 0.482045 0.422064 Cl\n0.259386 0.194797 0.454732 Cl\n0.719955 0.825933 0.526630 Cl\n0.702179 0.949439 0.097766 O\n0.724527 0.362627 0.940061 O\n0.063767 0.768560 0.260692 O\n0.106228 0.168297 0.075872 O\n0.088986 0.385963 0.162021 O\n0.932076 0.832469 0.913713 O\n0.363685 0.655990 0.036646 O\n0.939792 0.230223 0.752540 O\n0.883989 0.010692 0.310857 O\n0.927400 0.604353 0.859908 O\n0.328622 0.045514 0.892502 O\n0.080766 0.001161 0.677339 O\n",
"nsites": 25,
"nelements": 5,
"elements": [
"Mg",
"Au",
"Se",
"Cl",
"O"
],
"chemical_system": "Au-Cl-Mg-O-Se",
"density": 4.675743081429755,
"density_atomic": 0.04815582388576928,
"volume": 519.1480070884604,
"volume_molar": 12.505529495840747,
"formula_full": "Mg1 Au4 Se4 Cl4 O12",
"formula_reduced": "MgAu4Se4(ClO3)4",
"formula_anonymous": "AB4C4D4E12",
"energy": -120.40651343,
"energy_per_atom": -4.8162605372,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -109.70651343,
"band_gap": 0.735,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:20.998000Z",
"spacegroup": 1
},
{
"id": "mp-614981",
"created_at": "2022-09-04T14:46:05.602662Z",
"structure_string": "Ba2 Nd1 Cu3 O6\n1.0\n3.925227 0.000000 0.000000\n0.000000 3.925227 0.000000\n0.000000 0.000000 12.141950\nBa Nd Cu O\n2 1 3 6\ndirect\n0.500000 0.500000 0.805909 Ba\n0.500000 0.500000 0.194091 Ba\n0.500000 0.500000 0.500000 Nd\n0.000000 0.000000 0.358872 Cu\n0.000000 0.000000 0.641128 Cu\n0.000000 0.000000 0.000000 Cu\n0.000000 0.000000 0.852033 O\n0.000000 0.000000 0.147967 O\n0.500000 0.000000 0.627668 O\n0.000000 0.500000 0.627668 O\n0.500000 0.000000 0.372332 O\n0.000000 0.500000 0.372332 O\n",
"nsites": 12,
"nelements": 4,
"elements": [
"Ba",
"Nd",
"Cu",
"O"
],
"chemical_system": "Ba-Cu-Nd-O",
"density": 6.262486948040378,
"density_atomic": 0.06414506519655845,
"volume": 187.07596544221505,
"volume_molar": 9.38831497254929,
"formula_full": "Ba2 Nd1 Cu3 O6",
"formula_reduced": "Ba2Nd(CuO2)3",
"formula_anonymous": "AB2C3D6",
"energy": -77.12599014,
"energy_per_atom": -6.427165845,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -73.00399014,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.4270427,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:13.831000Z",
"spacegroup": 123
},
{
"id": "mp-1099762",
"created_at": "2022-09-04T14:46:05.610718Z",
"structure_string": "Sr20 Ca12 Ti12 Mn20 O80\n1.0\n-0.008374 -0.025774 11.109796\n11.300359 0.006719 -0.008596\n-5.637269 15.767591 -5.585675\nSr Ca Ti Mn O\n20 12 12 20 80\ndirect\n0.306358 0.062371 0.610370 Sr\n0.303132 0.558098 0.610789 Sr\n0.809457 0.062711 0.610110 Sr\n0.813835 0.561830 0.612349 Sr\n0.191732 0.433722 0.384640 Sr\n0.195695 0.439238 0.891969 Sr\n0.697401 0.437433 0.384967 Sr\n0.697601 0.934507 0.384130 Sr\n0.695559 0.937706 0.888925 Sr\n0.061426 0.300178 0.611223 Sr\n0.059910 0.802229 0.613122 Sr\n0.558545 0.300291 0.612180 Sr\n0.560926 0.801978 0.612483 Sr\n0.442641 0.199769 0.384553 Sr\n0.443051 0.202110 0.889599 Sr\n0.446565 0.697536 0.384074 Sr\n0.445383 0.700148 0.889534 Sr\n0.947658 0.198074 0.385196 Sr\n0.949901 0.205022 0.892063 Sr\n0.944441 0.698116 0.383364 Sr\n0.300261 0.069187 0.109692 Ca\n0.299173 0.561732 0.111458 Ca\n0.801994 0.067439 0.107518 Ca\n0.805410 0.566952 0.109368 Ca\n0.184473 0.935776 0.387126 Ca\n0.196598 0.935821 0.893914 Ca\n0.697644 0.439966 0.892774 Ca\n0.056890 0.292075 0.110233 Ca\n0.049852 0.797306 0.113062 Ca\n0.548066 0.289575 0.108395 Ca\n0.556007 0.795661 0.110171 Ca\n0.946899 0.705427 0.895083 Ca\n0.004147 0.000102 0.000265 Ti\n0.004650 0.501104 0.004595 Ti\n0.502629 0.999839 0.003832 Ti\n0.499672 0.999235 0.496389 Ti\n0.506465 0.506250 0.007105 Ti\n0.503125 0.499672 0.499745 Ti\n0.254237 0.753645 0.009490 Ti\n0.252027 0.749838 0.498141 Ti\n0.750705 0.254015 0.001128 Ti\n0.753941 0.249154 0.497123 Ti\n0.756189 0.749909 0.001803 Ti\n0.755635 0.749656 0.499152 Ti\n0.002768 0.997186 0.496424 Mn\n0.001485 0.499578 0.497094 Mn\n0.256583 0.249829 0.003395 Mn\n0.250807 0.247477 0.497761 Mn\n0.104684 0.090265 0.244433 Mn\n0.112266 0.094491 0.756059 Mn\n0.109945 0.592983 0.245609 Mn\n0.111336 0.603968 0.758356 Mn\n0.604543 0.091419 0.244754 Mn\n0.612771 0.101946 0.751199 Mn\n0.608771 0.589432 0.244334 Mn\n0.617766 0.594785 0.752837 Mn\n0.356843 0.401136 0.246306 Mn\n0.369175 0.405350 0.754069 Mn\n0.354961 0.904271 0.247498 Mn\n0.363320 0.904860 0.752824 Mn\n0.853495 0.399042 0.240455 Mn\n0.860218 0.408447 0.754540 Mn\n0.857374 0.902313 0.242233 Mn\n0.867010 0.903316 0.752424 Mn\n0.122121 0.114906 0.492216 O\n0.123725 0.110672 0.990729 O\n0.125329 0.622676 0.491377 O\n0.126112 0.626259 0.989129 O\n0.625138 0.123666 0.490902 O\n0.628493 0.126463 0.991626 O\n0.627022 0.623432 0.491838 O\n0.631341 0.619866 0.988720 O\n0.135452 0.387163 0.018103 O\n0.123763 0.380297 0.502543 O\n0.142373 0.879948 0.018786 O\n0.134512 0.875686 0.505838 O\n0.641502 0.382527 0.016255 O\n0.632772 0.377100 0.505339 O\n0.641620 0.878551 0.016764 O\n0.634827 0.875127 0.506048 O\n0.374005 0.109977 0.487457 O\n0.377146 0.110623 0.990624 O\n0.375648 0.620917 0.490838 O\n0.380181 0.620230 0.992449 O\n0.874526 0.121336 0.492976 O\n0.878379 0.118627 0.993376 O\n0.875984 0.621078 0.492393 O\n0.877670 0.618173 0.988500 O\n0.395255 0.390459 0.016451 O\n0.384794 0.383417 0.504837 O\n0.390607 0.884118 0.017189 O\n0.383973 0.877750 0.506281 O\n0.889431 0.390151 0.018776 O\n0.880454 0.379196 0.505016 O\n0.891646 0.883346 0.016103 O\n0.881960 0.877457 0.504832 O\n0.082277 0.089299 0.130086 O\n0.079526 0.081601 0.642135 O\n0.082860 0.602124 0.126557 O\n0.075211 0.589888 0.644146 O\n0.586418 0.094071 0.124742 O\n0.574023 0.081908 0.624292 O\n0.589470 0.598194 0.125604 O\n0.577636 0.581118 0.626725 O\n0.446331 0.421061 0.371930 O\n0.454026 0.417766 0.874303 O\n0.450983 0.916209 0.371441 O\n0.456127 0.914305 0.878310 O\n0.930195 0.417172 0.355500 O\n0.952039 0.416337 0.878268 O\n0.947976 0.910221 0.361360 O\n0.955180 0.905604 0.878034 O\n0.329463 0.281784 0.126358 O\n0.324228 0.305200 0.636480 O\n0.331003 0.777683 0.126935 O\n0.322118 0.794053 0.626574 O\n0.832319 0.285418 0.127249 O\n0.822697 0.301171 0.628261 O\n0.835413 0.778327 0.124366 O\n0.826180 0.795069 0.626664 O\n0.181694 0.193130 0.359471 O\n0.193742 0.208720 0.873351 O\n0.194868 0.709520 0.371326 O\n0.199665 0.715672 0.874971 O\n0.693545 0.202706 0.371601 O\n0.703932 0.221745 0.879431 O\n0.695051 0.699377 0.370028 O\n0.708165 0.713463 0.876440 O\n0.415347 0.071072 0.239034 O\n0.429964 0.074072 0.752400 O\n0.422035 0.566300 0.238745 O\n0.434828 0.566882 0.751498 O\n0.923406 0.072338 0.237531 O\n0.935785 0.075391 0.753122 O\n0.921678 0.558617 0.238136 O\n0.936318 0.584925 0.762065 O\n0.169045 0.418415 0.239898 O\n0.188986 0.443880 0.755218 O\n0.168637 0.924960 0.248120 O\n0.183036 0.934633 0.762371 O\n0.672425 0.412730 0.236789 O\n0.677597 0.424529 0.759587 O\n0.670055 0.919572 0.238958 O\n0.686709 0.936081 0.753472 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Ti",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-O-Sr-Ti",
"density": 4.353324069626361,
"density_atomic": 0.07278869856420354,
"volume": 1978.3290928465256,
"volume_molar": 8.273455740781172,
"formula_full": "Sr20 Ca12 Ti12 Mn20 O80",
"formula_reduced": "Sr5Ca3Ti3Mn5O20",
"formula_anonymous": "A3B3C5D5E20",
"energy": -1156.8565107099998,
"energy_per_atom": -8.033725768819444,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1068.53651071,
"band_gap": 0.1095000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 91.6568069,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:16.074000Z",
"spacegroup": 1
},
{
"id": "mp-1049239",
"created_at": "2022-09-04T14:46:05.614831Z",
"structure_string": "Ti8 Zn4 P8 O36\n1.0\n6.381491 0.000000 0.000000\n0.000000 7.571355 0.000000\n0.000000 0.000000 14.300214\nTi Zn P O\n8 4 8 36\ndirect\n0.750000 0.149655 0.881248 Ti\n0.250000 0.850345 0.118752 Ti\n0.250000 0.649655 0.618752 Ti\n0.750000 0.350345 0.381248 Ti\n0.000000 0.500000 0.000000 Ti\n0.000000 0.000000 0.500000 Ti\n0.500000 0.000000 0.500000 Ti\n0.500000 0.500000 0.000000 Ti\n0.750000 0.557237 0.771779 Zn\n0.750000 0.942763 0.271779 Zn\n0.250000 0.057237 0.728221 Zn\n0.250000 0.442763 0.228221 Zn\n0.250000 0.137563 0.928428 P\n0.750000 0.862437 0.071572 P\n0.750000 0.637563 0.571572 P\n0.250000 0.362437 0.428428 P\n0.750000 0.120035 0.692286 P\n0.750000 0.379965 0.192286 P\n0.250000 0.620035 0.807714 P\n0.250000 0.879965 0.307714 P\n0.457250 0.895335 0.364976 O\n0.957250 0.104665 0.635024 O\n0.542750 0.395335 0.135024 O\n0.042750 0.604665 0.864976 O\n0.542750 0.104665 0.635024 O\n0.042750 0.895335 0.364976 O\n0.457250 0.604665 0.864976 O\n0.957250 0.395335 0.135024 O\n0.250000 0.176901 0.474762 O\n0.750000 0.823099 0.525238 O\n0.750000 0.676901 0.025238 O\n0.250000 0.323099 0.974762 O\n0.750000 0.371982 0.938871 O\n0.250000 0.628018 0.061129 O\n0.250000 0.871982 0.561129 O\n0.750000 0.128018 0.438871 O\n0.750000 0.295739 0.749894 O\n0.250000 0.704261 0.250106 O\n0.250000 0.795739 0.750106 O\n0.750000 0.204261 0.249894 O\n0.062977 0.378731 0.359984 O\n0.562977 0.621269 0.640016 O\n0.937023 0.878731 0.140016 O\n0.437023 0.121269 0.859984 O\n0.937023 0.621269 0.640016 O\n0.437023 0.378731 0.359984 O\n0.062977 0.121269 0.859984 O\n0.562977 0.878731 0.140016 O\n0.750000 0.002441 0.993493 O\n0.250000 0.475702 0.730883 O\n0.250000 0.024298 0.230883 O\n0.750000 0.975702 0.769117 O\n0.750000 0.497559 0.493493 O\n0.250000 0.502441 0.506507 O\n0.250000 0.997559 0.006507 O\n0.750000 0.524298 0.269117 O\n",
"nsites": 56,
"nelements": 4,
"elements": [
"Ti",
"Zn",
"P",
"O"
],
"chemical_system": "O-P-Ti-Zn",
"density": 3.528885495998911,
"density_atomic": 0.0810493842464743,
"volume": 690.9367729395925,
"volume_molar": 7.430211612325688,
"formula_full": "Ti8 Zn4 P8 O36",
"formula_reduced": "Ti2ZnP2O9",
"formula_anonymous": "AB2C2D9",
"energy": -443.56375339,
"energy_per_atom": -7.920781310535714,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -418.83175339,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0117619,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:15.859000Z",
"spacegroup": 62
},
{
"id": "mp-1210999",
"created_at": "2022-09-04T14:46:05.616102Z",
"structure_string": "Lu6 Ga6 Ni12\n1.0\n2.565675 -4.443879 0.000000\n2.565675 4.443879 0.000000\n0.000000 0.000000 15.845648\nLu Ga Ni\n6 6 12\ndirect\n0.333333 0.666667 0.542351 Lu\n0.666667 0.333333 0.457649 Lu\n0.666667 0.333333 0.042351 Lu\n0.333333 0.666667 0.957649 Lu\n0.333333 0.666667 0.750000 Lu\n0.666667 0.333333 0.250000 Lu\n0.000000 0.000000 0.250000 Ga\n0.000000 0.000000 0.750000 Ga\n0.333333 0.666667 0.250000 Ga\n0.666667 0.333333 0.750000 Ga\n0.000000 0.000000 0.000000 Ga\n0.000000 0.000000 0.500000 Ga\n0.168496 0.336991 0.125735 Ni\n0.831504 0.663009 0.874265 Ni\n0.663009 0.831504 0.125735 Ni\n0.831504 0.663009 0.625735 Ni\n0.336991 0.168496 0.874265 Ni\n0.168496 0.336991 0.374265 Ni\n0.168496 0.831504 0.125735 Ni\n0.336991 0.168496 0.625735 Ni\n0.831504 0.168496 0.874265 Ni\n0.663009 0.831504 0.374265 Ni\n0.831504 0.168496 0.625735 Ni\n0.168496 0.831504 0.374265 Ni\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Lu",
"Ga",
"Ni"
],
"chemical_system": "Ga-Lu-Ni",
"density": 9.983830029430962,
"density_atomic": 0.0664213004334172,
"volume": 361.3298722457016,
"volume_molar": 9.066580631068469,
"formula_full": "Lu6 Ga6 Ni12",
"formula_reduced": "LuGaNi2",
"formula_anonymous": "ABC2",
"energy": -129.15436425,
"energy_per_atom": -5.38143184375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -129.15436425,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001095,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:26.925000Z",
"spacegroup": 194
},
{
"id": "mp-553347",
"created_at": "2022-09-04T14:46:05.621410Z",
"structure_string": "La2 O3\n1.0\n3.133390 -5.427191 0.000000\n3.133390 5.427191 0.000000\n0.000000 0.000000 3.299766\nLa O\n2 3\ndirect\n0.333333 0.666667 0.500000 La\n0.666667 0.333333 0.500000 La\n0.491985 0.491985 0.000000 O\n0.000000 0.508015 0.000000 O\n0.508015 0.000000 0.000000 O\n",
"nsites": 5,
"nelements": 2,
"elements": [
"La",
"O"
],
"chemical_system": "La-O",
"density": 4.820695086702337,
"density_atomic": 0.044552010393560985,
"volume": 112.22838107262248,
"volume_molar": 13.517102161725047,
"formula_full": "La2 O3",
"formula_reduced": "La2O3",
"formula_anonymous": "A2B3",
"energy": -42.88455497,
"energy_per_atom": -8.576910994,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -40.82355497,
"band_gap": 1.5342000000000002,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.003032,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:16.851000Z",
"spacegroup": 189
},
{
"id": "mp-1228785",
"created_at": "2022-09-04T14:46:05.652738Z",
"structure_string": "Ba12 V4 O19\n1.0\n6.054656 5.201873 0.000000\n-6.054656 5.201873 0.000000\n0.000000 0.014810 10.430984\nBa V O\n12 4 19\ndirect\n0.736923 0.263077 0.500000 Ba\n0.254054 0.745946 0.000000 Ba\n0.745946 0.254054 0.000000 Ba\n0.263077 0.736923 0.500000 Ba\n0.574007 0.574007 0.245591 Ba\n0.071008 0.071008 0.762052 Ba\n0.425993 0.425993 0.754409 Ba\n0.928992 0.928992 0.237948 Ba\n0.747209 0.747209 0.927252 Ba\n0.258248 0.258248 0.426975 Ba\n0.252791 0.252791 0.072748 Ba\n0.741752 0.741752 0.573025 Ba\n0.500800 0.000804 0.253469 V\n0.999196 0.499200 0.746531 V\n0.000804 0.500800 0.253469 V\n0.499200 0.999196 0.746531 V\n0.266407 0.959972 0.262064 O\n0.764728 0.459564 0.747901 O\n0.540436 0.235272 0.252099 O\n0.040028 0.733593 0.737936 O\n0.907472 0.605862 0.388391 O\n0.405435 0.094390 0.886658 O\n0.905610 0.594565 0.113342 O\n0.394138 0.092528 0.611609 O\n0.235272 0.540436 0.252099 O\n0.733593 0.040028 0.737936 O\n0.959972 0.266407 0.262064 O\n0.459564 0.764728 0.747901 O\n0.594565 0.905610 0.113342 O\n0.092528 0.394138 0.611609 O\n0.605862 0.907472 0.388391 O\n0.094390 0.405435 0.886658 O\n0.500000 0.500000 0.000000 O\n0.000000 0.000000 0.000000 O\n0.500000 0.500000 0.500000 O\n",
"nsites": 35,
"nelements": 3,
"elements": [
"Ba",
"V",
"O"
],
"chemical_system": "Ba-O-V",
"density": 5.447893569111751,
"density_atomic": 0.05326765165971226,
"volume": 657.0591890100428,
"volume_molar": 11.305436925342638,
"formula_full": "Ba12 V4 O19",
"formula_reduced": "Ba12V4O19",
"formula_anonymous": "A4B12C19",
"energy": -251.47423264,
"energy_per_atom": -7.184978075428571,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -231.62123264,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.9998952,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:26.900000Z",
"spacegroup": 12
}
]
}