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_above_hull&page=19",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-energy_above_hull&page=17",
"results": [
{
"id": "mp-1175090",
"created_at": "2022-09-04T14:44:03.152879Z",
"structure_string": "Li7 Mn2 Co3 O12\n1.0\n1.459682 7.594744 0.000000\n-1.459682 7.594744 0.000000\n0.000000 3.229359 9.688852\nLi Mn Co O\n7 2 3 12\ndirect\n0.164917 0.164917 0.252464 Li\n0.833368 0.833368 0.744934 Li\n0.502958 0.502958 0.260548 Li\n0.170777 0.170777 0.746931 Li\n0.831250 0.831250 0.254316 Li\n0.496598 0.496598 0.742882 Li\n0.000797 0.000797 0.495607 Li\n0.999453 0.999453 0.998509 Mn\n0.663474 0.663474 0.499336 Mn\n0.326598 0.326598 0.997342 Co\n0.669067 0.669067 0.003938 Co\n0.340681 0.340681 0.504727 Co\n0.251306 0.251306 0.879835 O\n0.906980 0.906980 0.382978 O\n0.572260 0.572260 0.888213 O\n0.244377 0.244377 0.394985 O\n0.916889 0.916889 0.888045 O\n0.591943 0.591943 0.382417 O\n0.094077 0.094077 0.611365 O\n0.757650 0.757650 0.122380 O\n0.408378 0.408378 0.618256 O\n0.080539 0.080539 0.112201 O\n0.750069 0.750069 0.610724 O\n0.425594 0.425594 0.107068 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.075646287503503,
"density_atomic": 0.1117216991165785,
"volume": 214.81950408717526,
"volume_molar": 5.390305381693186,
"formula_full": "Li7 Mn2 Co3 O12",
"formula_reduced": "Li7Mn2(CoO4)3",
"formula_anonymous": "A2B3C7D12",
"energy": -157.01332418,
"energy_per_atom": -6.542221840833334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -140.51932418,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.5907921,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:21.154000Z",
"spacegroup": 8
},
{
"id": "mp-531674",
"created_at": "2022-09-04T14:44:03.246153Z",
"structure_string": "Al28 Fe14 O56\n1.0\n5.061534 0.021589 2.909110\n1.707532 4.764863 2.909110\n-0.023831 -0.016851 40.765190\nAl Fe O\n28 14 56\ndirect\n0.136230 0.136230 0.014936 Al\n0.507862 0.507862 0.997458 Al\n0.499545 0.499545 0.071395 Al\n0.494924 0.998577 0.215269 Al\n0.491315 0.491315 0.145355 Al\n0.494086 0.494086 0.215274 Al\n0.500166 0.000115 0.357199 Al\n0.862923 0.862923 0.127869 Al\n0.497887 0.497887 0.286028 Al\n0.998577 0.494924 0.215269 Al\n0.499483 0.499483 0.357389 Al\n0.499588 0.999665 0.499929 Al\n0.499729 0.499729 0.428593 Al\n0.000115 0.500166 0.357199 Al\n0.498725 0.498725 0.500303 Al\n0.503586 0.002732 0.643037 Al\n0.501125 0.501125 0.571480 Al\n0.999665 0.499588 0.499929 Al\n0.504426 0.504426 0.642435 Al\n0.998754 0.498508 0.785563 Al\n0.498508 0.998754 0.785563 Al\n0.500412 0.500412 0.714257 Al\n0.002732 0.503586 0.643037 Al\n0.498325 0.498325 0.785772 Al\n0.504280 0.000692 0.927545 Al\n0.501288 0.501288 0.856806 Al\n0.505073 0.505073 0.927565 Al\n0.000692 0.504280 0.927545 Al\n0.126223 0.126223 0.159553 Fe\n0.499516 0.999513 0.071411 Fe\n0.119616 0.119616 0.305074 Fe\n0.999513 0.499516 0.071411 Fe\n0.123552 0.123552 0.446627 Fe\n0.127815 0.127815 0.589250 Fe\n0.874435 0.874435 0.267553 Fe\n0.125100 0.125100 0.731717 Fe\n0.874406 0.874406 0.411006 Fe\n0.124801 0.124801 0.875223 Fe\n0.875587 0.875587 0.553614 Fe\n0.876624 0.876624 0.696561 Fe\n0.878521 0.878521 0.837893 Fe\n0.873001 0.873001 0.983259 Fe\n0.277687 0.277687 0.028113 O\n0.281254 0.281254 0.099902 O\n0.280043 0.749323 0.032003 O\n0.749323 0.280043 0.032003 O\n0.258857 0.258857 0.182699 O\n0.249783 0.718970 0.110824 O\n0.718970 0.249783 0.110824 O\n0.253571 0.699896 0.182970 O\n0.261444 0.261444 0.244608 O\n0.717766 0.717766 0.042919 O\n0.699896 0.253571 0.182970 O\n0.721430 0.721430 0.114700 O\n0.266407 0.266407 0.323566 O\n0.298726 0.734220 0.247304 O\n0.734220 0.298726 0.247304 O\n0.266370 0.701691 0.323691 O\n0.740040 0.740040 0.182529 O\n0.266193 0.266193 0.386163 O\n0.701691 0.266370 0.323691 O\n0.730571 0.730571 0.248072 O\n0.266043 0.266043 0.466368 O\n0.297308 0.737124 0.390337 O\n0.737124 0.297308 0.390337 O\n0.734127 0.734127 0.327859 O\n0.265455 0.265455 0.528964 O\n0.265676 0.702653 0.466502 O\n0.733831 0.733831 0.390734 O\n0.702653 0.265676 0.466502 O\n0.267435 0.267435 0.609723 O\n0.296912 0.733772 0.533627 O\n0.733772 0.296912 0.533627 O\n0.270914 0.270914 0.671760 O\n0.268593 0.705983 0.609215 O\n0.732011 0.732011 0.471083 O\n0.705983 0.268593 0.609215 O\n0.735316 0.735316 0.533180 O\n0.265939 0.265939 0.751935 O\n0.299422 0.739462 0.676059 O\n0.739462 0.299422 0.676059 O\n0.737880 0.737880 0.613908 O\n0.264556 0.264556 0.814984 O\n0.261316 0.701942 0.752637 O\n0.701942 0.261316 0.752637 O\n0.734185 0.734185 0.677073 O\n0.268513 0.268513 0.894780 O\n0.296802 0.732498 0.819271 O\n0.259117 0.259117 0.960301 O\n0.732498 0.296802 0.819271 O\n0.730910 0.730910 0.756770 O\n0.265099 0.700514 0.895537 O\n0.700514 0.265099 0.895537 O\n0.732838 0.732838 0.819074 O\n0.299276 0.745575 0.959867 O\n0.745575 0.299276 0.959867 O\n0.737722 0.737722 0.898258 O\n0.740307 0.740307 0.960135 O\n",
"nsites": 98,
"nelements": 3,
"elements": [
"Al",
"Fe",
"O"
],
"chemical_system": "Al-Fe-O",
"density": 4.114008729588097,
"density_atomic": 0.09978153789677845,
"volume": 982.1456159693449,
"volume_molar": 6.035325659371734,
"formula_full": "Al28 Fe14 O56",
"formula_reduced": "Al2FeO4",
"formula_anonymous": "AB2C4",
"energy": -782.9004294700001,
"energy_per_atom": -7.988779892551021,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -712.84442947,
"band_gap": 2.8223000000000003,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 40.0919267,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:31.460000Z",
"spacegroup": 12
},
{
"id": "mp-1102733",
"created_at": "2022-09-04T14:44:03.589102Z",
"structure_string": "Ho4 As4 S4\n1.0\n3.812607 0.000000 0.000000\n0.000000 3.829227 0.000000\n0.000000 0.000000 16.967474\nHo As S\n4 4 4\ndirect\n0.250000 0.218548 0.854255 Ho\n0.250000 0.281452 0.354255 Ho\n0.750000 0.781452 0.145745 Ho\n0.750000 0.718548 0.645745 Ho\n0.750000 0.219993 0.501765 As\n0.750000 0.280007 0.001765 As\n0.250000 0.780007 0.498235 As\n0.250000 0.719993 0.998235 As\n0.250000 0.218731 0.686985 S\n0.250000 0.281269 0.186985 S\n0.750000 0.781269 0.313015 S\n0.750000 0.718731 0.813015 S\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Ho",
"As",
"S"
],
"chemical_system": "As-Ho-S",
"density": 7.291132243994712,
"density_atomic": 0.04844298547690731,
"volume": 247.71388224452804,
"volume_molar": 12.431398892355105,
"formula_full": "Ho4 As4 S4",
"formula_reduced": "HoAsS",
"formula_anonymous": "ABC",
"energy": -74.06809654,
"energy_per_atom": -6.172341378333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -72.05609654,
"band_gap": 0.0177000000000004,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0011312,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:19.422000Z",
"spacegroup": 62
},
{
"id": "mp-1247227",
"created_at": "2022-09-04T14:44:03.641154Z",
"structure_string": "Sr10 V4 N12\n1.0\n6.159439 -0.034641 -0.057945\n-3.503616 5.592203 0.000000\n-2.179364 -1.365411 13.484643\nSr V N\n10 4 12\ndirect\n0.138019 0.809845 0.997757 Sr\n0.861981 0.671826 0.502243 Sr\n0.861981 0.190155 0.002243 Sr\n0.138019 0.328174 0.497757 Sr\n0.315076 0.070390 0.717266 Sr\n0.684924 0.755313 0.782734 Sr\n0.684924 0.929610 0.282734 Sr\n0.315076 0.244687 0.217266 Sr\n0.000000 0.381582 0.750000 Sr\n0.000000 0.618418 0.250000 Sr\n0.551247 0.911599 0.574161 V\n0.448753 0.360352 0.925839 V\n0.448753 0.088401 0.425839 V\n0.551247 0.639648 0.074161 V\n0.880110 0.991178 0.628397 N\n0.119890 0.111068 0.871603 N\n0.119890 0.008822 0.371603 N\n0.880110 0.888932 0.128397 N\n0.300656 0.698784 0.642424 N\n0.699344 0.398128 0.857576 N\n0.699344 0.301216 0.357576 N\n0.300656 0.601872 0.142424 N\n0.545817 0.206484 0.564981 N\n0.454183 0.660668 0.935019 N\n0.454183 0.793516 0.435019 N\n0.545817 0.339332 0.064981 N\n",
"nsites": 26,
"nelements": 3,
"elements": [
"Sr",
"V",
"N"
],
"chemical_system": "N-Sr-V",
"density": 4.487174852446241,
"density_atomic": 0.0562945707165253,
"volume": 461.8562619639568,
"volume_molar": 10.697551617055316,
"formula_full": "Sr10 V4 N12",
"formula_reduced": "Sr5(VN3)2",
"formula_anonymous": "A2B5C6",
"energy": -183.00122944,
"energy_per_atom": -7.038508824615385,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -178.66922944,
"band_gap": 0.3265000000000002,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0036194,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:20.670000Z",
"spacegroup": 15
},
{
"id": "mp-1097476",
"created_at": "2022-09-04T14:44:03.705809Z",
"structure_string": "Zr1 Sc1 Co2\n1.0\n-4.531251 6.304181 9.036498\n4.531251 -6.304181 9.036498\n4.531251 6.304181 -9.036498\nZr Sc Co\n1 1 2\ndirect\n0.000000 0.500000 0.500000 Zr\n0.000000 0.000000 0.000000 Sc\n0.000000 0.259035 0.259035 Co\n0.000000 0.740965 0.740965 Co\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Zr",
"Sc",
"Co"
],
"chemical_system": "Co-Sc-Zr",
"density": 0.4085592365994323,
"density_atomic": 0.003873941424189969,
"volume": 1032.5401347121272,
"volume_molar": 155.4525507896448,
"formula_full": "Zr1 Sc1 Co2",
"formula_reduced": "ZrScCo2",
"formula_anonymous": "ABC2",
"energy": -18.14121852,
"energy_per_atom": -4.53530463,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -18.14121852,
"band_gap": 0.4316,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0020975,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:21.730000Z",
"spacegroup": 71
},
{
"id": "mp-1223525",
"created_at": "2022-09-04T14:44:03.725793Z",
"structure_string": "K1 La7 Cu4 O16\n1.0\n-2.707334 2.707334 13.105441\n2.707334 -2.707334 13.105441\n2.707334 2.707334 -13.105441\nK La Cu O\n1 7 4 16\ndirect\n0.196995 0.196995 0.000000 K\n0.554686 0.554686 0.000000 La\n0.057580 0.057580 0.000000 La\n0.444442 0.944442 0.500000 La\n0.944442 0.444442 0.500000 La\n0.694683 0.694683 0.000000 La\n0.802658 0.302658 0.500000 La\n0.302658 0.802658 0.500000 La\n0.127887 0.627887 0.500000 Cu\n0.627887 0.127887 0.500000 Cu\n0.876059 0.876059 0.000000 Cu\n0.374607 0.374607 0.000000 Cu\n0.378392 0.862455 0.000000 O\n0.862455 0.378392 0.000000 O\n0.378392 0.378392 0.515937 O\n0.862455 0.862455 0.484063 O\n0.630517 0.630517 0.508568 O\n0.121949 0.121949 0.491432 O\n0.630517 0.121949 0.000000 O\n0.121949 0.630517 0.000000 O\n0.967212 0.967212 0.000000 O\n0.460535 0.460535 0.000000 O\n0.032386 0.532386 0.500000 O\n0.532386 0.032386 0.500000 O\n0.783525 0.783525 0.000000 O\n0.297889 0.297889 0.000000 O\n0.217428 0.717428 0.500000 O\n0.717428 0.217428 0.500000 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"K",
"La",
"Cu",
"O"
],
"chemical_system": "Cu-K-La-O",
"density": 6.5759337336576404,
"density_atomic": 0.07287234172866429,
"volume": 384.2335697713172,
"volume_molar": 8.263959435286262,
"formula_full": "K1 La7 Cu4 O16",
"formula_reduced": "KLa7(CuO4)4",
"formula_anonymous": "AB4C7D16",
"energy": -208.95476329,
"energy_per_atom": -7.462670117499999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -197.96276329,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.0219729,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:22.830000Z",
"spacegroup": 107
},
{
"id": "mp-39025",
"created_at": "2022-09-04T14:44:03.833796Z",
"structure_string": "Nb4 O8 F4\n1.0\n5.505514 0.000000 0.000000\n0.000000 5.624982 0.000000\n0.000000 0.222211 7.673093\nNb O F\n4 8 4\ndirect\n0.000000 0.500000 0.000000 Nb\n0.500000 0.000000 0.500000 Nb\n0.000000 0.500000 0.500000 Nb\n0.500000 0.000000 0.000000 Nb\n0.219601 0.219770 0.529922 O\n0.067998 0.500000 0.250000 O\n0.219601 0.780230 0.970078 O\n0.567934 0.000000 0.750000 O\n0.432066 0.000000 0.250000 O\n0.780399 0.219770 0.029922 O\n0.932002 0.500000 0.750000 O\n0.780399 0.780230 0.470078 O\n0.294801 0.705112 0.549678 F\n0.705199 0.705112 0.049678 F\n0.294801 0.294888 0.950322 F\n0.705199 0.294888 0.450322 F\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Nb",
"O",
"F"
],
"chemical_system": "F-Nb-O",
"density": 4.022455297813561,
"density_atomic": 0.06733339496889527,
"volume": 237.6235448604844,
"volume_molar": 8.943765219000072,
"formula_full": "Nb4 O8 F4",
"formula_reduced": "NbO2F",
"formula_anonymous": "ABC2",
"energy": -136.33530675999998,
"energy_per_atom": -8.520956672499999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -128.99130676,
"band_gap": 1.6515,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0008912,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:20.949000Z",
"spacegroup": 13
},
{
"id": "mp-1220040",
"created_at": "2022-09-04T14:44:03.842835Z",
"structure_string": "Pb6 I2 F10\n1.0\n2.154976 -3.753474 0.000000\n2.154976 3.753474 0.000000\n0.000000 0.000000 22.876998\nPb I F\n6 2 10\ndirect\n0.324634 0.675366 0.635138 Pb\n0.673230 0.326770 0.353943 Pb\n0.326770 0.673230 0.853943 Pb\n0.675366 0.324634 0.135138 Pb\n0.996334 0.003666 0.509236 Pb\n0.003666 0.996334 0.009236 Pb\n0.341655 0.658345 0.254785 I\n0.658345 0.341655 0.754785 I\n0.333157 0.666843 0.528461 F\n0.670795 0.329205 0.456142 F\n0.329205 0.670795 0.956142 F\n0.666843 0.333157 0.028461 F\n0.996828 0.003172 0.625445 F\n0.005907 0.994093 0.380745 F\n0.994093 0.005907 0.880745 F\n0.003172 0.996828 0.125445 F\n0.667459 0.332541 0.586106 F\n0.332541 0.667459 0.086106 F\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Pb",
"I",
"F"
],
"chemical_system": "F-I-Pb",
"density": 7.569330900388818,
"density_atomic": 0.04863709478597703,
"volume": 370.087894419009,
"volume_molar": 12.381785520907169,
"formula_full": "Pb6 I2 F10",
"formula_reduced": "Pb3IF5",
"formula_anonymous": "AB3C5",
"energy": -86.11561589000002,
"energy_per_atom": -4.784200882777778,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -80.73761589,
"band_gap": 3.1169,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.43e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:23.751000Z",
"spacegroup": 36
},
{
"id": "mp-33392",
"created_at": "2022-09-04T14:44:04.248940Z",
"structure_string": "Sr2 Ce4 S8\n1.0\n-4.344958 4.344958 4.349044\n4.344958 -4.344958 4.349044\n4.344958 4.344958 -4.349044\nSr Ce S\n2 4 8\ndirect\n0.250000 0.750000 0.500000 Sr\n0.500000 0.500000 0.000000 Sr\n0.375000 0.999160 0.124160 Ce\n0.749160 0.625000 0.624160 Ce\n0.875000 0.250840 0.875840 Ce\n0.000840 0.125000 0.375840 Ce\n0.114428 0.517971 0.748773 S\n0.115655 0.019198 0.751227 S\n0.634345 0.885572 0.403543 S\n0.267971 0.364428 0.248773 S\n0.482029 0.230802 0.596457 S\n0.635572 0.884345 0.903543 S\n0.769198 0.365655 0.251227 S\n0.980802 0.732029 0.096457 S\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Sr",
"Ce",
"S"
],
"chemical_system": "Ce-S-Sr",
"density": 5.01688177370156,
"density_atomic": 0.04262879704495156,
"volume": 328.4164923827704,
"volume_molar": 14.126931035960794,
"formula_full": "Sr2 Ce4 S8",
"formula_reduced": "Sr(CeS2)2",
"formula_anonymous": "AB2C4",
"energy": -92.7202883,
"energy_per_atom": -6.622877735714286,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -88.6962883,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9999987,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:33.116000Z",
"spacegroup": 122
},
{
"id": "mp-1221707",
"created_at": "2022-09-04T14:44:03.146328Z",
"structure_string": "Mn9 Al4 V3\n1.0\n13.465292 -2.054445 0.000000\n13.465292 2.054445 0.000000\n13.151839 0.000000 3.544570\nMn Al V\n9 4 3\ndirect\n0.562470 0.562470 0.562470 Mn\n0.812451 0.812451 0.812451 Mn\n0.062250 0.062250 0.062250 Mn\n0.312712 0.312712 0.312712 Mn\n0.187549 0.187549 0.187549 Mn\n0.437530 0.437530 0.437530 Mn\n0.687288 0.687288 0.687288 Mn\n0.937750 0.937750 0.937750 Mn\n0.000000 0.000000 0.000000 Mn\n0.875043 0.875043 0.875043 Al\n0.124957 0.124957 0.124957 Al\n0.374489 0.374489 0.374489 Al\n0.625511 0.625511 0.625511 Al\n0.250368 0.250368 0.250368 V\n0.500000 0.500000 0.500000 V\n0.749632 0.749632 0.749632 V\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Mn",
"Al",
"V"
],
"chemical_system": "Al-Mn-V",
"density": 6.3944506417358875,
"density_atomic": 0.08158609273513878,
"volume": 196.11185514107686,
"volume_molar": 7.381332477276841,
"formula_full": "Mn9 Al4 V3",
"formula_reduced": "Mn9Al4V3",
"formula_anonymous": "A3B4C9",
"energy": -128.1333908,
"energy_per_atom": -8.008336925,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -128.1333908,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.0843869,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:21.778000Z",
"spacegroup": 166
},
{
"id": "mp-760324",
"created_at": "2022-09-04T14:44:03.168825Z",
"structure_string": "Li3 Fe8 B8 O24\n1.0\n-5.234941 0.000000 0.000000\n-0.094137 -9.128540 0.000000\n2.607190 4.462881 10.126719\nLi Fe B O\n3 8 8 24\ndirect\n0.281765 0.276141 0.898889 Li\n0.266275 0.252114 0.162057 Li\n0.970356 0.984882 0.631446 Li\n0.013881 0.348593 0.380856 Fe\n0.256918 0.928213 0.876365 Fe\n0.466628 0.164293 0.627654 Fe\n0.252920 0.572925 0.132463 Fe\n0.772413 0.444504 0.880853 Fe\n0.519195 0.854535 0.377850 Fe\n0.982920 0.643646 0.631896 Fe\n0.734330 0.054775 0.120945 Fe\n0.031998 0.691979 0.387702 B\n0.273452 0.596486 0.873620 B\n0.482847 0.817120 0.627274 B\n0.237041 0.904410 0.134124 B\n0.517934 0.179624 0.368947 B\n0.768242 0.114752 0.880331 B\n0.963741 0.314497 0.633738 B\n0.734260 0.384124 0.119420 B\n0.021708 0.101709 0.866076 O\n0.122324 0.695100 0.824453 O\n0.154243 0.496753 0.917620 O\n0.098899 0.188520 0.639445 O\n0.042965 0.411545 0.574851 O\n0.236167 0.829229 0.660703 O\n0.257014 0.681548 0.341354 O\n0.535630 0.596652 0.881619 O\n0.613929 0.225497 0.845074 O\n0.460684 0.079390 0.424798 O\n0.349010 0.289056 0.351399 O\n0.652074 0.022620 0.930476 O\n0.351555 0.007322 0.090181 O\n0.639254 0.699874 0.636284 O\n0.566262 0.930456 0.586115 O\n0.393763 0.805546 0.180305 O\n0.467902 0.379835 0.109589 O\n0.745021 0.352433 0.684634 O\n0.750554 0.167932 0.325395 O\n0.964942 0.573008 0.428534 O\n0.877795 0.816185 0.399225 O\n0.862616 0.477484 0.076701 O\n0.890510 0.283756 0.171347 O\n0.974503 0.906124 0.128789 O\n",
"nsites": 43,
"nelements": 4,
"elements": [
"Li",
"Fe",
"B",
"O"
],
"chemical_system": "B-Fe-Li-O",
"density": 3.2188168596348987,
"density_atomic": 0.08885596383965477,
"volume": 483.9292506870529,
"volume_molar": 6.777418757020371,
"formula_full": "Li3 Fe8 B8 O24",
"formula_reduced": "Li3Fe8(BO3)8",
"formula_anonymous": "A3B8C8D24",
"energy": -342.38784729,
"energy_per_atom": -7.962508076511629,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -307.85184729,
"band_gap": 1.5066000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 37.0023992,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:23.723000Z",
"spacegroup": 1
},
{
"id": "mp-556797",
"created_at": "2022-09-04T14:44:02.038362Z",
"structure_string": "K4 Si6 Sn2 O18\n1.0\n5.824399 -5.164155 0.000000\n5.824399 5.164155 0.000000\n1.245645 0.000000 7.683781\nK Si Sn O\n4 6 2 18\ndirect\n0.010179 0.226661 0.771825 K\n0.501663 0.501663 0.501663 K\n0.771825 0.010179 0.226661 K\n0.226661 0.771825 0.010179 K\n0.451157 0.982141 0.555130 Si\n0.555130 0.451157 0.982141 Si\n0.487493 0.104589 0.898697 Si\n0.104589 0.898697 0.487493 Si\n0.982141 0.555130 0.451157 Si\n0.898697 0.487493 0.104589 Si\n0.254394 0.254394 0.254394 Sn\n0.773512 0.773512 0.773512 Sn\n0.899798 0.677381 0.991463 O\n0.557055 0.643483 0.875435 O\n0.081649 0.364970 0.078117 O\n0.151041 0.410077 0.451482 O\n0.517375 0.313232 0.847055 O\n0.875435 0.557055 0.643483 O\n0.991463 0.899798 0.677381 O\n0.078117 0.081649 0.364970 O\n0.364970 0.078117 0.081649 O\n0.677381 0.991463 0.899798 O\n0.748899 0.376851 0.047893 O\n0.410077 0.451482 0.151041 O\n0.643483 0.875435 0.557055 O\n0.047893 0.748899 0.376851 O\n0.451482 0.151041 0.410077 O\n0.313232 0.847055 0.517375 O\n0.847055 0.517375 0.313232 O\n0.376851 0.047893 0.748899 O\n",
"nsites": 30,
"nelements": 4,
"elements": [
"K",
"Si",
"Sn",
"O"
],
"chemical_system": "K-O-Si-Sn",
"density": 3.054736685497257,
"density_atomic": 0.06490316761694878,
"volume": 462.2270545723845,
"volume_molar": 9.278654619050336,
"formula_full": "K4 Si6 Sn2 O18",
"formula_reduced": "K2Si3SnO9",
"formula_anonymous": "AB2C3D9",
"energy": -220.63615191,
"energy_per_atom": -7.354538397,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -208.27015191,
"band_gap": 3.937,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0011584,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:24.512000Z",
"spacegroup": 146
}
]
}