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=40",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-energy_above_hull&page=38",
"results": [
{
"id": "mp-11846",
"created_at": "2022-09-04T14:44:20.203275Z",
"structure_string": "Pr1 Al2 Zn2\n1.0\n-2.107751 2.107751 5.516228\n2.107751 -2.107751 5.516228\n2.107751 2.107751 -5.516228\nPr Al Zn\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Pr\n0.250000 0.750000 0.500000 Al\n0.750000 0.250000 0.500000 Al\n0.611722 0.611722 0.000000 Zn\n0.388278 0.388278 0.000000 Zn\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Pr",
"Al",
"Zn"
],
"chemical_system": "Al-Pr-Zn",
"density": 5.517102043110446,
"density_atomic": 0.05100693135438749,
"volume": 98.0258930940356,
"volume_molar": 11.806514526739887,
"formula_full": "Pr1 Al2 Zn2",
"formula_reduced": "Pr(AlZn)2",
"formula_anonymous": "AB2C2",
"energy": -17.00584175,
"energy_per_atom": -3.40116835,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -17.00584175,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0035196,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:32.509000Z",
"spacegroup": 139
},
{
"id": "mp-1517737",
"created_at": "2022-09-04T14:44:20.206544Z",
"structure_string": "K4 Sr4 Sb4 W4 O24\n1.0\n8.405963 0.000000 0.000000\n0.000000 8.431931 0.000000\n0.000000 0.000000 8.410482\nK Sr Sb W O\n4 4 4 4 24\ndirect\n0.500000 0.000000 0.500000 K\n0.500000 0.500000 -0.000000 K\n-0.000000 0.500000 0.000000 K\n-0.000000 0.000000 0.500000 K\n0.000000 0.500000 0.500000 Sr\n0.500000 0.000000 0.000000 Sr\n0.000000 0.000000 -0.000000 Sr\n0.500000 0.500000 0.500000 Sr\n0.750000 0.750000 0.750000 Sb\n0.250000 0.250000 0.750000 Sb\n0.250000 0.750000 0.250000 Sb\n0.750000 0.250000 0.250000 Sb\n0.250000 0.250000 0.250000 W\n0.750000 0.750000 0.250000 W\n0.750000 0.250000 0.750000 W\n0.250000 0.750000 0.750000 W\n0.019083 0.235089 0.263682 O\n0.980917 0.764911 0.263682 O\n0.980917 0.235089 0.736318 O\n0.019083 0.764911 0.736318 O\n0.264880 0.018426 0.223947 O\n0.264880 0.981574 0.776053 O\n0.735120 0.981574 0.223947 O\n0.735120 0.018426 0.776053 O\n0.233889 0.256401 0.018780 O\n0.766111 0.256401 0.981220 O\n0.233889 0.743599 0.981220 O\n0.766111 0.743599 0.018780 O\n0.480917 0.264911 0.236318 O\n0.519083 0.735089 0.236318 O\n0.519083 0.264911 0.763682 O\n0.480917 0.735089 0.763682 O\n0.235120 0.481574 0.276053 O\n0.235120 0.518426 0.723947 O\n0.764880 0.518426 0.276053 O\n0.764880 0.481574 0.723947 O\n0.266111 0.243599 0.481220 O\n0.733889 0.243599 0.518780 O\n0.266111 0.756401 0.518780 O\n0.733889 0.756401 0.481220 O\n",
"nsites": 40,
"nelements": 5,
"elements": [
"K",
"Sr",
"Sb",
"W",
"O"
],
"chemical_system": "K-O-Sb-Sr-W",
"density": 5.886625126891509,
"density_atomic": 0.06710031942655452,
"volume": 596.1223484752929,
"volume_molar": 8.974831731749964,
"formula_full": "K4 Sr4 Sb4 W4 O24",
"formula_reduced": "KSrSbWO6",
"formula_anonymous": "ABCDE6",
"energy": -289.38402891,
"energy_per_atom": -7.23460072275,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -255.14402891,
"band_gap": 1.1933999999999996,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:38.097000Z",
"spacegroup": 48
},
{
"id": "mp-1110768",
"created_at": "2022-09-04T14:44:21.108689Z",
"structure_string": "Rb2 Na1 Sb1 I6\n1.0\n0.000000 6.170131 6.170131\n6.170131 0.000000 6.170131\n6.170131 6.170131 0.000000\nRb Na Sb I\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Sb\n0.754974 0.245026 0.245026 I\n0.245026 0.245026 0.754974 I\n0.245026 0.754974 0.754974 I\n0.245026 0.754974 0.245026 I\n0.754974 0.245026 0.754974 I\n0.754974 0.754974 0.245026 I\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Rb",
"Na",
"Sb",
"I"
],
"chemical_system": "I-Na-Rb-Sb",
"density": 3.807122824491285,
"density_atomic": 0.021285646728168635,
"volume": 469.8001487907046,
"volume_molar": 28.292026250865668,
"formula_full": "Rb2 Na1 Sb1 I6",
"formula_reduced": "Rb2NaSbI6",
"formula_anonymous": "ABC2D6",
"energy": -28.45045081,
"energy_per_atom": -2.845045081,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -26.17645081,
"band_gap": 1.8884000000000003,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0014087,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:37.967000Z",
"spacegroup": 225
},
{
"id": "mp-557416",
"created_at": "2022-09-04T14:44:20.209400Z",
"structure_string": "Sb8 Mo4 O24\n1.0\n-7.665090 0.000000 0.000000\n-0.812807 -7.656304 0.000000\n3.497764 3.219344 9.183814\nSb Mo O\n8 4 24\ndirect\n0.443334 0.375234 0.673812 Sb\n0.075545 0.130618 0.336806 Sb\n0.121200 0.577156 0.338124 Sb\n0.631922 0.056424 0.329114 Sb\n0.924455 0.869382 0.663194 Sb\n0.556666 0.624766 0.326188 Sb\n0.878800 0.422844 0.661876 Sb\n0.368078 0.943576 0.670886 Sb\n0.771053 0.276360 0.001696 Mo\n0.273966 0.227142 0.014145 Mo\n0.726034 0.772858 0.985855 Mo\n0.228947 0.723640 0.998304 Mo\n0.736501 0.581342 0.811816 O\n0.112533 0.809467 0.556853 O\n0.582797 0.223505 0.810594 O\n0.221450 0.099615 0.810112 O\n0.625614 0.294095 0.562259 O\n0.030608 0.745194 0.058423 O\n0.750351 0.969055 0.936427 O\n0.887467 0.190533 0.443147 O\n0.301216 0.126005 0.560675 O\n0.195873 0.388328 0.441778 O\n0.254904 0.477649 0.942186 O\n0.417203 0.776495 0.189406 O\n0.520998 0.242755 0.058917 O\n0.249649 0.030945 0.063573 O\n0.263499 0.418658 0.188184 O\n0.698784 0.873995 0.439325 O\n0.804127 0.611672 0.558222 O\n0.778550 0.900385 0.189888 O\n0.374386 0.705905 0.437741 O\n0.969392 0.254806 0.941577 O\n0.745096 0.522351 0.057814 O\n0.479002 0.757245 0.941083 O\n0.100447 0.737217 0.811389 O\n0.899553 0.262783 0.188611 O\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Sb",
"Mo",
"O"
],
"chemical_system": "Mo-O-Sb",
"density": 5.366538626812933,
"density_atomic": 0.066794852284251,
"volume": 538.963689099858,
"volume_molar": 9.015875556356175,
"formula_full": "Sb8 Mo4 O24",
"formula_reduced": "Sb2MoO6",
"formula_anonymous": "AB2C6",
"energy": -261.83614246,
"energy_per_atom": -7.273226179444445,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -232.54014246,
"band_gap": 1.3984,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0107637,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:19.884000Z",
"spacegroup": 2
},
{
"id": "mp-558178",
"created_at": "2022-09-04T14:44:20.219942Z",
"structure_string": "K2 C2 Br2 N4 O8\n1.0\n6.459186 0.000000 0.000000\n-0.986544 7.534064 0.000000\n-1.690464 -3.541633 6.356786\nK C Br N O\n2 2 2 4 8\ndirect\n0.332194 0.278102 0.126602 K\n0.667806 0.721898 0.873398 K\n0.960837 0.250058 0.535510 C\n0.039163 0.749942 0.464490 C\n0.812411 0.208367 0.707044 Br\n0.187589 0.791633 0.292956 Br\n0.843518 0.172888 0.324359 N\n0.156482 0.827112 0.675641 N\n0.181520 0.359404 0.626079 N\n0.818480 0.640596 0.373921 N\n0.717923 0.581573 0.472543 O\n0.721404 0.596592 0.186211 O\n0.359773 0.915477 0.736903 O\n0.640227 0.084523 0.263097 O\n0.282077 0.418427 0.527457 O\n0.935112 0.183430 0.195252 O\n0.278596 0.403408 0.813789 O\n0.064888 0.816570 0.804748 O\n",
"nsites": 18,
"nelements": 5,
"elements": [
"K",
"C",
"Br",
"N",
"O"
],
"chemical_system": "Br-C-K-N-O",
"density": 2.3943410245683547,
"density_atomic": 0.05818724807257762,
"volume": 309.34612988654135,
"volume_molar": 10.34958854298886,
"formula_full": "K2 C2 Br2 N4 O8",
"formula_reduced": "KCBr(NO2)2",
"formula_anonymous": "ABCD2E4",
"energy": -110.86974342,
"energy_per_atom": -6.15943019,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -104.30574342,
"band_gap": 1.9626,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002372,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:30.819000Z",
"spacegroup": 2
},
{
"id": "mp-1177808",
"created_at": "2022-09-04T14:44:20.223577Z",
"structure_string": "Li8 V4 O8 F4\n1.0\n3.017721 0.000000 0.000000\n0.000000 8.920588 0.000000\n0.000000 2.961590 8.551557\nLi V O F\n8 4 8 4\ndirect\n0.000000 0.255102 0.902343 Li\n0.000000 0.717995 0.419727 Li\n0.000000 0.275169 0.591019 Li\n0.000000 0.746914 0.095890 Li\n0.500000 0.498358 0.632642 Li\n0.500000 0.001652 0.844224 Li\n0.500000 0.501560 0.366517 Li\n0.500000 0.999109 0.142596 Li\n0.000000 0.260892 0.245820 V\n0.000000 0.746320 0.750190 V\n0.500000 0.999853 0.519501 V\n0.500000 0.501914 0.997568 V\n0.000000 0.506764 0.843933 O\n0.000000 0.995478 0.662954 O\n0.000000 0.496224 0.152243 O\n0.000000 0.496320 0.499234 O\n0.500000 0.252168 0.092838 O\n0.500000 0.230449 0.401678 O\n0.500000 0.746611 0.906719 O\n0.500000 0.766179 0.588430 O\n0.000000 0.999459 0.340969 F\n0.000000 0.000341 0.001587 F\n0.500000 0.237804 0.760215 F\n0.500000 0.767366 0.241165 F\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Li",
"V",
"O",
"F"
],
"chemical_system": "F-Li-O-V",
"density": 3.341777452618849,
"density_atomic": 0.10425418077699734,
"volume": 230.2065952763725,
"volume_molar": 5.776402169311109,
"formula_full": "Li8 V4 O8 F4",
"formula_reduced": "Li2VO2F",
"formula_anonymous": "ABC2D2",
"energy": -161.49557141,
"energy_per_atom": -6.728982142083333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -147.35157141,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:34.831000Z",
"spacegroup": 6
},
{
"id": "mp-1175066",
"created_at": "2022-09-04T14:44:20.230951Z",
"structure_string": "Li7 Mn2 Co3 O12\n1.0\n3.021636 0.000000 0.000000\n-1.047910 7.739181 0.000000\n-0.282750 -3.781524 9.352457\nLi Mn Co O\n7 2 3 12\ndirect\n0.164736 0.332310 0.912651 Li\n0.834516 0.665543 0.579818 Li\n0.496319 0.997983 0.256939 Li\n0.836828 0.667697 0.085841 Li\n0.502540 0.001707 0.743182 Li\n0.164544 0.335344 0.421912 Li\n0.000475 0.001015 0.500231 Li\n0.991572 0.997633 0.998439 Mn\n0.671466 0.338187 0.170695 Mn\n0.659285 0.318129 0.661168 Co\n0.349193 0.683622 0.341026 Co\n0.325553 0.660653 0.827649 Co\n0.614153 0.169963 0.969396 O\n0.278501 0.496607 0.635488 O\n0.939714 0.821823 0.296334 O\n0.282628 0.508804 0.142687 O\n0.898479 0.831099 0.797876 O\n0.597369 0.187306 0.478490 O\n0.759151 0.492560 0.856918 O\n0.403527 0.815390 0.522925 O\n0.051950 0.165109 0.201823 O\n0.376180 0.825796 0.027637 O\n0.070946 0.178849 0.703902 O\n0.730375 0.506874 0.366970 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.003200346316719,
"density_atomic": 0.10973580949992952,
"volume": 218.7070939684043,
"volume_molar": 5.487853771201157,
"formula_full": "Li7 Mn2 Co3 O12",
"formula_reduced": "Li7Mn2(CoO4)3",
"formula_anonymous": "A2B3C7D12",
"energy": -156.32261711,
"energy_per_atom": -6.513442379583334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -139.82861711,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 18.0000001,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:30.244000Z",
"spacegroup": 1
},
{
"id": "mp-1227646",
"created_at": "2022-09-04T14:44:20.233546Z",
"structure_string": "Be4 B2 H6 O10\n1.0\n10.841020 0.000000 0.000000\n0.000000 4.434849 0.000000\n0.000000 2.213114 3.867530\nBe B H O\n4 2 6 10\ndirect\n0.799876 0.013212 0.990982 Be\n0.299876 0.986788 0.009018 Be\n0.697243 0.350287 0.315033 Be\n0.197243 0.649713 0.684967 Be\n0.750931 0.678948 0.655332 B\n0.250931 0.321052 0.344668 B\n0.994962 0.875326 0.910505 H\n0.995545 0.263047 0.892677 H\n0.494962 0.124674 0.089495 H\n0.495545 0.736953 0.107323 H\n0.510047 0.241490 0.501455 H\n0.010047 0.758510 0.498545 H\n0.749962 0.986821 0.347975 O\n0.755742 0.678274 0.965548 O\n0.747565 0.367136 0.657272 O\n0.249962 0.013179 0.652025 O\n0.255742 0.321726 0.034452 O\n0.247565 0.632864 0.342728 O\n0.548216 0.370870 0.272069 O\n0.048216 0.629130 0.727931 O\n0.954690 0.015158 0.006350 O\n0.454690 0.984842 0.993650 O\n",
"nsites": 22,
"nelements": 4,
"elements": [
"Be",
"B",
"H",
"O"
],
"chemical_system": "B-Be-H-O",
"density": 1.9978202837889782,
"density_atomic": 0.11831505411403889,
"volume": 185.94421618397882,
"volume_molar": 5.089919288035412,
"formula_full": "Be4 B2 H6 O10",
"formula_reduced": "Be2BH3O5",
"formula_anonymous": "AB2C3D5",
"energy": -149.34937689,
"energy_per_atom": -6.7886080404545455,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -142.47937689,
"band_gap": 5.9569,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0011757,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:31.734000Z",
"spacegroup": 4
},
{
"id": "mp-1226546",
"created_at": "2022-09-04T14:44:20.234064Z",
"structure_string": "Ce1 U1 O4\n1.0\n6.350489 -1.932330 0.000000\n6.350489 1.932330 0.000000\n5.762518 0.000000 3.294843\nCe U O\n1 1 4\ndirect\n0.000000 0.000000 0.000000 Ce\n0.500000 0.500000 0.500000 U\n0.619410 0.619410 0.619410 O\n0.129690 0.129690 0.129690 O\n0.870310 0.870310 0.870310 O\n0.380590 0.380590 0.380590 O\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Ce",
"U",
"O"
],
"chemical_system": "Ce-O-U",
"density": 9.079421631329824,
"density_atomic": 0.07419900217532002,
"volume": 80.86362112825977,
"volume_molar": 8.116201813294838,
"formula_full": "Ce1 U1 O4",
"formula_reduced": "CeUO4",
"formula_anonymous": "ABC4",
"energy": -60.45397563,
"energy_per_atom": -10.075662605,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -57.70597563,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0001549,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:31.594000Z",
"spacegroup": 166
},
{
"id": "mp-1215639",
"created_at": "2022-09-04T14:44:20.242746Z",
"structure_string": "Zr2 Ga3 Cu1\n1.0\n2.083819 4.974606 0.000000\n-2.083819 4.974606 0.000000\n0.000000 4.329957 4.965855\nZr Ga Cu\n2 3 1\ndirect\n0.539773 0.539773 0.203283 Zr\n0.457419 0.457419 0.789762 Zr\n0.849869 0.849869 0.615901 Ga\n0.825900 0.825900 0.209244 Ga\n0.160139 0.160139 0.794874 Ga\n0.166899 0.166899 0.386936 Cu\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Zr",
"Ga",
"Cu"
],
"chemical_system": "Cu-Ga-Zr",
"density": 7.341306154854711,
"density_atomic": 0.05827852313399937,
"volume": 102.95387867335356,
"volume_molar": 10.333379152648286,
"formula_full": "Zr2 Ga3 Cu1",
"formula_reduced": "Zr2Ga3Cu",
"formula_anonymous": "AB2C3",
"energy": -33.42650085,
"energy_per_atom": -5.571083474999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -33.42650085,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 3e-07,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:30.673000Z",
"spacegroup": 8
},
{
"id": "mp-1226154",
"created_at": "2022-09-04T14:44:20.259960Z",
"structure_string": "Fe8 Cu3 Te12 Cl10 O32\n1.0\n5.117305 0.000000 0.000000\n0.000000 10.215512 0.000000\n0.000000 0.000000 21.166453\nFe Cu Te Cl O\n8 3 12 10 32\ndirect\n0.247625 0.328875 0.271506 Fe\n0.247625 0.328875 0.728494 Fe\n0.247625 0.671125 0.271506 Fe\n0.247625 0.671125 0.728494 Fe\n0.757175 0.175285 0.227805 Fe\n0.757175 0.175285 0.772195 Fe\n0.757175 0.824715 0.227805 Fe\n0.757175 0.824715 0.772195 Fe\n0.069030 0.000000 0.500000 Cu\n0.907852 0.500000 0.000000 Cu\n0.555831 0.000000 0.500000 Cu\n0.296258 0.000000 0.311520 Te\n0.296258 0.000000 0.688480 Te\n0.702554 0.500000 0.184981 Te\n0.702554 0.500000 0.815019 Te\n0.747950 0.326403 0.387190 Te\n0.747950 0.326403 0.612810 Te\n0.747950 0.673597 0.387190 Te\n0.747950 0.673597 0.612810 Te\n0.250475 0.174199 0.110915 Te\n0.250475 0.174199 0.889085 Te\n0.250475 0.825801 0.110915 Te\n0.250475 0.825801 0.889085 Te\n0.916054 0.500000 0.500000 Cl\n0.085129 0.000000 0.000000 Cl\n0.316417 0.810066 0.500000 Cl\n0.316417 0.189934 0.500000 Cl\n0.723515 0.698274 0.000000 Cl\n0.723515 0.301726 0.000000 Cl\n0.825230 0.000000 0.407161 Cl\n0.825230 0.000000 0.592839 Cl\n0.151992 0.500000 0.094162 Cl\n0.151992 0.500000 0.905838 Cl\n0.580180 0.243734 0.313532 O\n0.580180 0.243734 0.686468 O\n0.580180 0.756266 0.313532 O\n0.580180 0.756266 0.686468 O\n0.428472 0.248586 0.185057 O\n0.428472 0.248586 0.814943 O\n0.428472 0.751414 0.185057 O\n0.428472 0.751414 0.814943 O\n0.604919 0.500000 0.366610 O\n0.604919 0.500000 0.633390 O\n0.392538 0.000000 0.130363 O\n0.392538 0.000000 0.869637 O\n0.589118 0.000000 0.251391 O\n0.589118 0.000000 0.748609 O\n0.410991 0.500000 0.246107 O\n0.410991 0.500000 0.753893 O\n0.095210 0.135125 0.273133 O\n0.095210 0.135125 0.726867 O\n0.095210 0.864875 0.273133 O\n0.095210 0.864875 0.726867 O\n0.894320 0.363947 0.225985 O\n0.894320 0.363947 0.774015 O\n0.894320 0.636053 0.225985 O\n0.894320 0.636053 0.774015 O\n0.084061 0.349168 0.356213 O\n0.084061 0.349168 0.643787 O\n0.084061 0.650832 0.356213 O\n0.084061 0.650832 0.643787 O\n0.918791 0.147707 0.145636 O\n0.918791 0.147707 0.854364 O\n0.918791 0.852293 0.145636 O\n0.918791 0.852293 0.854364 O\n",
"nsites": 65,
"nelements": 5,
"elements": [
"Fe",
"Cu",
"Te",
"Cl",
"O"
],
"chemical_system": "Cl-Cu-Fe-O-Te",
"density": 4.554847427290833,
"density_atomic": 0.05874404249368753,
"volume": 1106.4951821622544,
"volume_molar": 10.251491903450674,
"formula_full": "Fe8 Cu3 Te12 Cl10 O32",
"formula_reduced": "Fe8Cu3Te12(Cl5O16)2",
"formula_anonymous": "A3B8C10D12E32",
"energy": -387.10310586,
"energy_per_atom": -5.955432397846154,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -340.93110586,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 39.0000001,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:32.929000Z",
"spacegroup": 25
},
{
"id": "mp-530748",
"created_at": "2022-09-04T14:44:18.893548Z",
"structure_string": "Mg8 Al16 O32\n1.0\n2.878852 4.996302 0.000000\n-2.878852 4.996302 0.000000\n0.000000 3.362949 18.911582\nMg Al O\n8 16 32\ndirect\n0.844327 0.844327 0.966334 Mg\n0.594918 0.594918 0.714308 Mg\n0.250933 0.250933 0.747392 Mg\n0.873036 0.873036 0.375872 Mg\n0.094297 0.094297 0.222419 Mg\n0.654056 0.654056 0.533240 Mg\n0.500187 0.500187 0.998685 Mg\n0.403585 0.403585 0.278491 Mg\n0.379615 0.379615 0.875299 Al\n0.865605 0.379493 0.875311 Al\n0.379493 0.865605 0.875311 Al\n0.126007 0.126007 0.625087 Al\n0.623428 0.125516 0.624913 Al\n0.348698 0.348698 0.468844 Al\n0.125516 0.623428 0.624913 Al\n0.382121 0.871598 0.374842 Al\n0.904618 0.904618 0.786298 Al\n0.999825 0.999825 0.502953 Al\n0.871598 0.382121 0.374842 Al\n0.627344 0.627344 0.125296 Al\n0.119160 0.627723 0.125677 Al\n0.748647 0.748647 0.251069 Al\n0.627723 0.119160 0.125677 Al\n0.155875 0.155875 0.032715 Al\n0.676669 0.217343 0.929189 O\n0.560485 0.560485 0.819016 O\n0.217343 0.676669 0.929189 O\n0.676546 0.676546 0.929236 O\n0.427594 0.969041 0.676135 O\n0.067848 0.067848 0.817916 O\n0.546380 0.068043 0.818004 O\n0.188838 0.188838 0.933424 O\n0.969041 0.427594 0.676135 O\n0.312092 0.312092 0.563932 O\n0.427326 0.427326 0.676000 O\n0.068043 0.546380 0.818004 O\n0.189428 0.706784 0.441034 O\n0.831293 0.831293 0.566993 O\n0.268746 0.832664 0.567947 O\n0.936957 0.936957 0.688034 O\n0.706784 0.189428 0.441034 O\n0.067674 0.067674 0.326922 O\n0.832664 0.268746 0.567947 O\n0.182353 0.182353 0.438633 O\n0.918495 0.475180 0.183969 O\n0.574327 0.574327 0.315765 O\n0.680617 0.680617 0.429426 O\n0.810021 0.810021 0.071870 O\n0.475180 0.918495 0.183969 O\n0.026137 0.565494 0.312228 O\n0.920495 0.920495 0.185000 O\n0.565494 0.026137 0.312228 O\n0.313895 0.313895 0.067540 O\n0.804418 0.314102 0.067430 O\n0.442103 0.442103 0.172632 O\n0.314102 0.804418 0.067430 O\n",
"nsites": 56,
"nelements": 3,
"elements": [
"Mg",
"Al",
"O"
],
"chemical_system": "Al-Mg-O",
"density": 3.473868256655825,
"density_atomic": 0.10293478251094784,
"volume": 544.03379143531,
"volume_molar": 5.85044298253557,
"formula_full": "Mg8 Al16 O32",
"formula_reduced": "MgAl2O4",
"formula_anonymous": "AB2C4",
"energy": -418.50914092,
"energy_per_atom": -7.473377516428571,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -396.52514092,
"band_gap": 4.1392,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002666,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:35.938000Z",
"spacegroup": 8
}
]
}