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=-decomposes_to&page=136",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-decomposes_to&page=134",
"results": [
{
"id": "mp-1198245",
"created_at": "2022-09-04T14:40:40.820615Z",
"structure_string": "Ga1 Si6 Bi1 H54 C18 N4 Cl4\n1.0\n9.790007 0.000000 0.000000\n0.445033 10.186140 0.000000\n4.698334 3.812292 11.273994\nGa Si Bi H C N Cl\n1 6 1 54 18 4 4\ndirect\n0.991993 0.688859 0.218884 Ga\n0.559310 0.225115 0.870037 Si\n0.354104 0.559117 0.814587 Si\n0.651542 0.611630 0.850945 Si\n0.549809 0.087282 0.273945 Si\n0.279991 0.288899 0.468200 Si\n0.115626 0.076532 0.407418 Si\n0.370390 0.352830 0.121745 Bi\n0.393443 0.030374 0.041656 H\n0.448679 0.995755 0.906179 H\n0.306410 0.107250 0.939947 H\n0.830517 0.228708 0.831281 H\n0.754236 0.067971 0.841688 H\n0.730133 0.106064 0.972374 H\n0.488354 0.325029 0.693993 H\n0.633653 0.214774 0.668140 H\n0.671635 0.386234 0.662552 H\n0.253313 0.313189 0.869691 H\n0.132457 0.438432 0.832626 H\n0.144486 0.395109 0.973846 H\n0.489630 0.713471 0.606249 H\n0.319883 0.637497 0.624424 H\n0.476947 0.539734 0.608606 H\n0.270386 0.710336 0.945988 H\n0.148434 0.701253 0.875216 H\n0.314315 0.809786 0.794079 H\n0.843276 0.440772 0.841317 H\n0.920284 0.614967 0.771329 H\n0.847247 0.534730 0.696108 H\n0.655977 0.788626 0.661493 H\n0.752192 0.848856 0.732829 H\n0.557031 0.845562 0.785530 H\n0.542410 0.673859 0.038350 H\n0.737855 0.696408 0.978370 H\n0.651924 0.529008 0.058607 H\n0.428483 0.863623 0.297751 H\n0.624409 0.868068 0.237345 H\n0.527494 0.953920 0.145579 H\n0.709571 0.251346 0.075581 H\n0.811771 0.133549 0.145882 H\n0.746414 0.279180 0.193633 H\n0.584937 0.118704 0.448740 H\n0.656357 0.964842 0.418973 H\n0.463460 0.968689 0.491923 H\n0.554964 0.341747 0.363306 H\n0.473157 0.444349 0.455783 H\n0.457280 0.485496 0.316045 H\n0.161194 0.101577 0.662838 H\n0.262425 0.231798 0.674969 H\n0.356588 0.102919 0.615671 H\n0.098776 0.457395 0.418971 H\n0.164488 0.488410 0.521248 H\n0.026193 0.352081 0.570931 H\n0.074535 0.182465 0.217673 H\n0.996334 0.009591 0.291833 H\n0.187382 0.038744 0.209623 H\n0.242382 0.857001 0.443122 H\n0.048299 0.824994 0.503484 H\n0.138671 0.888340 0.578767 H\n0.942804 0.129038 0.588743 H\n0.851693 0.057405 0.519949 H\n0.917308 0.235730 0.457751 H\n0.412692 0.077815 0.947019 C\n0.734730 0.152009 0.881280 C\n0.590354 0.295733 0.708768 C\n0.209334 0.411214 0.879399 C\n0.417919 0.616543 0.648273 C\n0.265818 0.709200 0.861817 C\n0.831435 0.542422 0.783472 C\n0.651188 0.789682 0.748365 C\n0.642549 0.627937 0.995410 C\n0.529611 0.929130 0.234835 C\n0.719111 0.199257 0.161666 C\n0.563715 0.030619 0.423291 C\n0.458501 0.398760 0.392894 C\n0.264707 0.168743 0.618493 C\n0.126921 0.406195 0.496696 C\n0.094328 0.078553 0.267507 C\n0.139516 0.895147 0.491000 C\n0.941993 0.131836 0.502442 C\n0.500217 0.358811 0.937906 N\n0.498752 0.502452 0.871453 N\n0.398509 0.193489 0.271780 N\n0.269432 0.194497 0.372240 N\n0.844303 0.695089 0.395582 Cl\n0.951108 0.858998 0.080312 Cl\n0.955449 0.484493 0.200871 Cl\n0.226136 0.708330 0.199385 Cl\n",
"nsites": 88,
"nelements": 7,
"elements": [
"Ga",
"Si",
"Bi",
"H",
"C",
"N",
"Cl"
],
"chemical_system": "Bi-C-Cl-Ga-H-N-Si",
"density": 1.3524485477812396,
"density_atomic": 0.07827304506763309,
"volume": 1124.269535239905,
"volume_molar": 7.6937606743119185,
"formula_full": "Ga1 Si6 Bi1 H54 C18 N4 Cl4",
"formula_reduced": "GaSi6BiH54C18(NCl)4",
"formula_anonymous": "ABC4D4E6F18G54",
"energy": -453.7926943400001,
"energy_per_atom": -5.156735162954546,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -451.33669434000007,
"band_gap": 1.3898,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0982083,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:05.751000Z",
"spacegroup": 1
},
{
"id": "mp-1275120",
"created_at": "2022-09-04T14:40:40.840731Z",
"structure_string": "Li8 Mn4 O4 F12\n1.0\n1.675737 5.046051 0.060113\n-6.120299 -0.173555 -0.139980\n1.680916 -2.863610 10.063774\nLi Mn O F\n8 4 4 12\ndirect\n0.250174 0.374978 0.250059 Li\n0.249827 0.875018 0.249938 Li\n0.749995 0.624999 0.749997 Li\n0.749993 0.124999 0.749996 Li\n0.317709 0.801820 0.862359 Li\n0.317698 0.301779 0.862354 Li\n0.182285 0.448178 0.637639 Li\n0.182292 0.948222 0.637645 Li\n0.859618 0.552859 0.375810 Mn\n0.640374 0.697141 0.124191 Mn\n0.859872 0.052891 0.375835 Mn\n0.640142 0.197100 0.124170 Mn\n0.920205 0.516683 0.200871 O\n0.919809 0.016450 0.200801 O\n0.580204 0.233554 0.299201 O\n0.579806 0.733325 0.299132 O\n0.445693 0.789771 0.701335 F\n0.445698 0.289802 0.701336 F\n0.054295 0.460224 0.798658 F\n0.054299 0.960200 0.798663 F\n0.860793 0.593040 0.556905 F\n0.860574 0.092950 0.556820 F\n0.639200 0.656959 0.943096 F\n0.639429 0.157048 0.943181 F\n0.341150 0.374281 0.072011 F\n0.341334 0.874530 0.072014 F\n0.158677 0.375476 0.427989 F\n0.158856 0.875724 0.427994 F\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"Mn",
"O",
"F"
],
"chemical_system": "F-Li-Mn-O",
"density": 3.0673768798552423,
"density_atomic": 0.09117903065138537,
"volume": 307.08815173803964,
"volume_molar": 6.6047431267668335,
"formula_full": "Li8 Mn4 O4 F12",
"formula_reduced": "Li2MnOF3",
"formula_anonymous": "ABC2D3",
"energy": -171.87720785,
"energy_per_atom": -6.138471708928571,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -156.91320785,
"band_gap": 2.0397,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1e-07,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:07.312000Z",
"spacegroup": 2
},
{
"id": "mp-755846",
"created_at": "2022-09-04T14:40:40.588720Z",
"structure_string": "Fe6 O8 F4\n1.0\n4.694795 0.000000 0.000000\n0.214276 5.594284 0.000000\n0.155358 0.603679 7.665031\nFe O F\n6 8 4\ndirect\n0.491612 0.833805 0.667956 Fe\n0.512269 0.496603 0.987176 Fe\n0.533676 0.168737 0.344995 Fe\n0.009489 0.334549 0.669125 Fe\n0.949429 0.657171 0.325048 Fe\n0.003348 0.003468 0.003355 Fe\n0.818355 0.363877 0.442744 O\n0.803626 0.711561 0.095910 O\n0.696568 0.208680 0.105295 O\n0.698806 0.542288 0.758085 O\n0.687510 0.863644 0.444849 O\n0.306655 0.128550 0.570644 O\n0.302621 0.793789 0.891848 O\n0.188429 0.293030 0.895245 O\n0.799699 0.036982 0.768917 F\n0.304234 0.469601 0.235142 F\n0.196448 0.961213 0.239137 F\n0.197226 0.632453 0.554529 F\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Fe",
"O",
"F"
],
"chemical_system": "F-Fe-O",
"density": 4.446416990148781,
"density_atomic": 0.08941233694427242,
"volume": 201.3145010539068,
"volume_molar": 6.735245902087751,
"formula_full": "Fe6 O8 F4",
"formula_reduced": "Fe3(O2F)2",
"formula_anonymous": "A2B3C4",
"energy": -129.94974193000002,
"energy_per_atom": -7.219430107222223,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -109.06974193000002,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 28.0016103,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:07.201000Z",
"spacegroup": 1
},
{
"id": "mp-1279",
"created_at": "2022-09-04T14:40:40.594366Z",
"structure_string": "Ta3 N3\n1.0\n2.616741 -4.532328 0.000000\n2.616741 4.532328 0.000000\n0.000000 0.000000 2.925503\nTa N\n3 3\ndirect\n0.000000 0.000000 0.000000 Ta\n0.333333 0.666667 0.500000 Ta\n0.666667 0.333333 0.500000 Ta\n0.392555 0.000000 0.000000 N\n0.607445 0.607445 0.000000 N\n0.000000 0.392555 0.000000 N\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Ta",
"N"
],
"chemical_system": "N-Ta",
"density": 13.995588994944903,
"density_atomic": 0.0864646595897277,
"volume": 69.39251283090486,
"volume_molar": 6.96485799929692,
"formula_full": "Ta3 N3",
"formula_reduced": "TaN",
"formula_anonymous": "AB",
"energy": -68.69831093,
"energy_per_atom": -11.449718488333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -67.61531093,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004041,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:04.480000Z",
"spacegroup": 189
},
{
"id": "mp-1183139",
"created_at": "2022-09-04T14:40:40.597077Z",
"structure_string": "Ac1 Ni1 O3\n1.0\n3.935616 0.000000 0.000000\n0.000000 3.935616 0.000000\n0.000000 0.000000 3.935616\nAc Ni O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Ac\n0.500000 0.500000 0.500000 Ni\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": [
"Ac",
"Ni",
"O"
],
"chemical_system": "Ac-Ni-O",
"density": 9.08983959148934,
"density_atomic": 0.08202228273754386,
"volume": 60.959044702511825,
"volume_molar": 7.342078955873172,
"formula_full": "Ac1 Ni1 O3",
"formula_reduced": "AcNiO3",
"formula_anonymous": "ABC3",
"energy": -37.02257758,
"energy_per_atom": -7.404515515999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -32.42057758,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.9999773,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:02.690000Z",
"spacegroup": 221
},
{
"id": "mp-762271",
"created_at": "2022-09-04T14:40:40.602565Z",
"structure_string": "Li4 V6 O12\n1.0\n1.652449 -4.147313 -2.539303\n5.202443 0.072192 0.044184\n0.000002 -4.684705 7.651210\nLi V O\n4 6 12\ndirect\n0.500000 0.000000 0.168190 Li\n0.000000 0.000000 0.668322 Li\n0.000000 0.000000 0.331678 Li\n0.500000 0.000000 0.831810 Li\n0.500002 0.500000 0.000001 V\n0.999998 0.500003 0.833409 V\n0.000001 0.499999 0.166591 V\n0.000001 0.499999 0.500001 V\n0.499997 0.500001 0.333272 V\n0.500002 0.499999 0.666728 V\n0.258165 0.285856 0.000001 O\n0.758214 0.286039 0.500000 O\n0.241785 0.713961 0.500000 O\n0.741831 0.714148 0.999999 O\n0.725971 0.280581 0.168070 O\n0.225994 0.280687 0.668198 O\n0.225997 0.280684 0.331804 O\n0.725976 0.280579 0.831932 O\n0.274025 0.719421 0.168069 O\n0.774005 0.719317 0.668196 O\n0.774006 0.719309 0.331801 O\n0.274029 0.719417 0.831929 O\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Li",
"V",
"O"
],
"chemical_system": "Li-O-V",
"density": 3.822773030409871,
"density_atomic": 0.09639560514816253,
"volume": 228.2261724088503,
"volume_molar": 6.247318797100567,
"formula_full": "Li4 V6 O12",
"formula_reduced": "Li2V3O6",
"formula_anonymous": "A2B3C6",
"energy": -175.66716262999998,
"energy_per_atom": -7.984871028636363,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -157.22316263,
"band_gap": 0.4040999999999997,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0001064,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:08.637000Z",
"spacegroup": 12
},
{
"id": "mp-1203721",
"created_at": "2022-09-04T14:40:40.605659Z",
"structure_string": "K4 Gd4 P8 H16 O36\n1.0\n10.942880 0.000000 0.000000\n0.000000 7.791960 0.000000\n0.000000 0.024673 10.354921\nK Gd P H O\n4 4 8 16 36\ndirect\n0.298072 0.739243 0.123148 K\n0.798072 0.260757 0.376852 K\n0.701928 0.260757 0.876852 K\n0.201928 0.739243 0.623148 K\n0.376500 0.251201 0.165862 Gd\n0.876500 0.748799 0.334138 Gd\n0.623500 0.748799 0.834138 Gd\n0.123500 0.251201 0.665862 Gd\n0.109588 0.402158 0.337705 P\n0.609588 0.597842 0.162295 P\n0.890412 0.597842 0.662295 P\n0.390412 0.402158 0.837705 P\n0.146715 0.034358 0.358921 P\n0.646715 0.965642 0.141079 P\n0.853285 0.965642 0.641079 P\n0.353285 0.034358 0.858921 P\n0.180041 0.555272 0.903835 H\n0.680041 0.444728 0.596165 H\n0.819959 0.444728 0.096165 H\n0.319959 0.555272 0.403835 H\n0.068537 0.664915 0.867430 H\n0.568537 0.335085 0.632570 H\n0.931463 0.335085 0.132570 H\n0.431463 0.664915 0.367430 H\n0.499200 0.329065 0.430756 H\n0.999200 0.670935 0.069244 H\n0.500800 0.670935 0.569244 H\n0.000800 0.329065 0.930756 H\n0.498634 0.137105 0.396181 H\n0.998634 0.862895 0.103819 H\n0.501366 0.862895 0.603819 H\n0.001366 0.137105 0.896181 H\n0.138531 0.425779 0.480946 O\n0.638531 0.574221 0.019054 O\n0.861469 0.574221 0.519054 O\n0.361469 0.425779 0.980946 O\n0.999083 0.501899 0.288274 O\n0.499083 0.498101 0.211726 O\n0.000917 0.498101 0.711726 O\n0.500917 0.501899 0.788274 O\n0.225062 0.427881 0.254735 O\n0.725062 0.572119 0.245265 O\n0.774938 0.572119 0.745265 O\n0.274938 0.427881 0.754735 O\n0.063254 0.202945 0.317777 O\n0.563254 0.797055 0.182223 O\n0.936746 0.797055 0.682223 O\n0.436746 0.202945 0.817777 O\n0.172606 0.052591 0.503263 O\n0.672606 0.947409 0.996737 O\n0.827394 0.947409 0.496737 O\n0.327394 0.052591 0.003263 O\n0.063760 0.881477 0.328946 O\n0.563760 0.118523 0.171054 O\n0.936240 0.118523 0.671054 O\n0.436240 0.881477 0.828946 O\n0.259525 0.038719 0.272019 O\n0.759525 0.961281 0.227981 O\n0.740475 0.961281 0.727981 O\n0.240475 0.038719 0.772019 O\n0.129574 0.650916 0.935552 O\n0.629574 0.349084 0.564448 O\n0.870426 0.349084 0.064448 O\n0.370426 0.650916 0.435552 O\n0.444946 0.237352 0.400585 O\n0.944946 0.762648 0.099415 O\n0.555054 0.762648 0.599415 O\n0.055054 0.237352 0.900585 O\n",
"nsites": 68,
"nelements": 5,
"elements": [
"K",
"Gd",
"P",
"H",
"O"
],
"chemical_system": "Gd-H-K-O-P",
"density": 3.056711718191804,
"density_atomic": 0.07701649881191724,
"volume": 882.9276979477278,
"volume_molar": 7.819286585211735,
"formula_full": "K4 Gd4 P8 H16 O36",
"formula_reduced": "KGdP2H4O9",
"formula_anonymous": "ABC2D4E9",
"energy": -501.7797991700001,
"energy_per_atom": -7.379114693676472,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -477.04779917,
"band_gap": 3.1449,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 27.9673267,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:06.327000Z",
"spacegroup": 14
},
{
"id": "mp-973286",
"created_at": "2022-09-04T14:40:40.608990Z",
"structure_string": "Li1 Lu2 Pd1\n1.0\n0.000000 3.480150 3.480150\n3.480150 0.000000 3.480150\n3.480150 3.480150 0.000000\nLi Lu Pd\n1 2 1\ndirect\n0.500000 0.500000 0.500000 Li\n0.250000 0.250000 0.250000 Lu\n0.750000 0.750000 0.750000 Lu\n0.000000 0.000000 0.000000 Pd\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Li",
"Lu",
"Pd"
],
"chemical_system": "Li-Lu-Pd",
"density": 9.126049616431368,
"density_atomic": 0.0474499879272482,
"volume": 84.29928382980675,
"volume_molar": 12.691553829757206,
"formula_full": "Li1 Lu2 Pd1",
"formula_reduced": "LiLu2Pd",
"formula_anonymous": "ABC2",
"energy": -18.02004867,
"energy_per_atom": -4.5050121675,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -18.02004867,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0237457,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:03.852000Z",
"spacegroup": 225
},
{
"id": "mp-861646",
"created_at": "2022-09-04T14:40:40.615358Z",
"structure_string": "Th1 Cd1 Rh2\n1.0\n0.000000 3.416831 3.416831\n3.416831 0.000000 3.416831\n3.416831 3.416831 0.000000\nTh Cd Rh\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Th\n0.500000 0.500000 0.500000 Cd\n0.250000 0.250000 0.250000 Rh\n0.750000 0.750000 0.750000 Rh\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Th",
"Cd",
"Rh"
],
"chemical_system": "Cd-Rh-Th",
"density": 11.45292975288132,
"density_atomic": 0.050137133420207355,
"volume": 79.78118666010198,
"volume_molar": 12.01133840167421,
"formula_full": "Th1 Cd1 Rh2",
"formula_reduced": "ThCdRh2",
"formula_anonymous": "ABC2",
"energy": -25.52385223,
"energy_per_atom": -6.3809630575,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -25.52385223,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 2.69e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:05.155000Z",
"spacegroup": 225
},
{
"id": "mp-1076062",
"created_at": "2022-09-04T14:40:40.615739Z",
"structure_string": "Sr7 Ca1 Fe5 Co3 O24\n1.0\n5.490868 5.489742 0.000000\n-5.490868 5.489742 0.000000\n0.000000 0.001074 7.768413\nSr Ca Fe Co O\n7 1 5 3 24\ndirect\n0.748407 0.251602 0.252088 Sr\n0.748475 0.251596 0.747867 Sr\n0.748439 0.748439 0.747764 Sr\n0.251605 0.251605 0.252056 Sr\n0.251516 0.251516 0.747913 Sr\n0.251602 0.748407 0.252088 Sr\n0.251596 0.748475 0.747867 Sr\n0.748427 0.748427 0.251791 Ca\n0.999418 0.999418 0.000590 Fe\n0.999037 0.999037 0.499469 Fe\n0.999442 0.500571 0.000777 Fe\n0.500571 0.999442 0.000777 Fe\n0.500580 0.500580 0.000948 Fe\n0.999366 0.500420 0.499465 Co\n0.500420 0.999366 0.499465 Co\n0.500745 0.500745 0.499633 Co\n0.749346 0.997646 0.002315 O\n0.742088 0.997477 0.497536 O\n0.748346 0.502356 0.002483 O\n0.750177 0.502715 0.497448 O\n0.250665 0.999583 0.000472 O\n0.258128 0.999791 0.499732 O\n0.251681 0.500476 0.000340 O\n0.249641 0.500399 0.499423 O\n0.999583 0.250665 0.000472 O\n0.999791 0.258128 0.499732 O\n0.997646 0.749346 0.002315 O\n0.997477 0.742088 0.497536 O\n0.500476 0.251681 0.000340 O\n0.500399 0.249641 0.499423 O\n0.502356 0.748346 0.002483 O\n0.502715 0.750177 0.497448 O\n0.997704 0.997704 0.252768 O\n0.999527 0.999527 0.747193 O\n0.997469 0.502607 0.253429 O\n0.999565 0.500236 0.746614 O\n0.502607 0.997469 0.253429 O\n0.500236 0.999565 0.746614 O\n0.502057 0.502057 0.260088 O\n0.500673 0.500673 0.739808 O\n",
"nsites": 40,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Fe",
"Co",
"O"
],
"chemical_system": "Ca-Co-Fe-O-Sr",
"density": 5.295149191125707,
"density_atomic": 0.08540921915218577,
"volume": 468.33351711981237,
"volume_molar": 7.0509259068034495,
"formula_full": "Sr7 Ca1 Fe5 Co3 O24",
"formula_reduced": "Sr7CaFe5(CoO8)3",
"formula_anonymous": "AB3C5D7E24",
"energy": -281.0578859,
"energy_per_atom": -7.026447147499999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -248.3758859,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 29.8714449,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:03.856000Z",
"spacegroup": 8
},
{
"id": "mp-1047142",
"created_at": "2022-09-04T14:40:40.655857Z",
"structure_string": "Ca4 Ni2 Ir2 O12\n1.0\n5.631771 0.000000 0.000000\n0.000000 5.421897 0.000000\n0.000000 5.395281 7.739510\nCa Ni Ir O\n4 2 2 12\ndirect\n0.939504 0.232869 0.751851 Ca\n0.439504 0.767131 0.748149 Ca\n0.560496 0.232869 0.251851 Ca\n0.060496 0.767131 0.248149 Ca\n0.500000 0.000000 0.000000 Ni\n0.000000 0.000000 0.500000 Ni\n0.500000 0.500000 0.500000 Ir\n0.000000 0.500000 0.000000 Ir\n0.469652 0.645355 0.257256 O\n0.193241 0.840746 0.952348 O\n0.212031 0.258997 0.552644 O\n0.712031 0.741003 0.947356 O\n0.693241 0.159254 0.547652 O\n0.969652 0.354645 0.242744 O\n0.030348 0.645355 0.757256 O\n0.306759 0.840746 0.452348 O\n0.287969 0.258997 0.052644 O\n0.806759 0.159254 0.047652 O\n0.787969 0.741003 0.447356 O\n0.530348 0.354645 0.742744 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Ca",
"Ni",
"Ir",
"O"
],
"chemical_system": "Ca-Ir-Ni-O",
"density": 6.001518102477295,
"density_atomic": 0.08462920862996326,
"volume": 236.32502682908148,
"volume_molar": 7.115912883377525,
"formula_full": "Ca4 Ni2 Ir2 O12",
"formula_reduced": "Ca2NiIrO6",
"formula_anonymous": "ABC2D6",
"energy": -138.52307644,
"energy_per_atom": -6.926153822000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -125.19707644,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.4432862,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:03.980000Z",
"spacegroup": 14
},
{
"id": "mp-1036271",
"created_at": "2022-09-04T14:40:40.622068Z",
"structure_string": "Mg14 Mn1 Co1 O16\n1.0\n4.284185 0.000000 0.000000\n0.000000 8.544606 0.000000\n0.000000 0.000000 8.568816\nMg Mn Co O\n14 1 1 16\ndirect\n0.000000 0.500000 0.000000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.000000 0.253116 Mg\n0.500000 0.000000 0.746884 Mg\n0.500000 0.500000 0.249996 Mg\n0.500000 0.500000 0.750004 Mg\n0.500000 0.251697 0.000000 Mg\n0.500000 0.249045 0.500000 Mg\n0.500000 0.748303 0.000000 Mg\n0.500000 0.750955 0.500000 Mg\n0.000000 0.250337 0.250988 Mg\n0.000000 0.250337 0.749012 Mg\n0.000000 0.749663 0.250988 Mg\n0.000000 0.749663 0.749012 Mg\n0.000000 0.000000 0.000000 Mn\n0.000000 0.000000 0.500000 Co\n0.000000 0.257432 0.000000 O\n0.000000 0.252054 0.500000 O\n0.000000 0.742568 0.000000 O\n0.000000 0.747946 0.500000 O\n0.500000 0.249334 0.250123 O\n0.500000 0.249334 0.749877 O\n0.500000 0.750666 0.250123 O\n0.500000 0.750666 0.749877 O\n0.500000 0.000000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.500000 0.500000 0.000000 O\n0.500000 0.500000 0.500000 O\n0.000000 0.000000 0.254309 O\n0.000000 0.000000 0.745691 O\n0.000000 0.500000 0.251121 O\n0.000000 0.500000 0.748879 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Mg",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Mg-Mn-O",
"density": 3.7592991392804365,
"density_atomic": 0.10201614374942515,
"volume": 313.6758440762011,
"volume_molar": 5.903125268870922,
"formula_full": "Mg14 Mn1 Co1 O16",
"formula_reduced": "Mg14MnCoO16",
"formula_anonymous": "ABC14D16",
"energy": -209.37930998,
"energy_per_atom": -6.543103436875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -195.08130998,
"band_gap": 0.6232000000000006,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0014427,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:03.277000Z",
"spacegroup": 47
}
]
}