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_magnetic&page=12193",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=is_magnetic&page=12191",
"results": [
{
"id": "mp-1100400",
"created_at": "2022-09-04T14:48:16.562515Z",
"structure_string": "Nb1 Si1 Rh1\n1.0\n0.000000 2.940132 2.940132\n2.940132 0.000000 2.940132\n2.940132 2.940132 0.000000\nNb Si Rh\n1 1 1\ndirect\n0.000000 0.000000 0.000000 Nb\n0.750000 0.750000 0.750000 Si\n0.500000 0.500000 0.500000 Rh\n",
"nsites": 3,
"nelements": 3,
"elements": [
"Nb",
"Si",
"Rh"
],
"chemical_system": "Nb-Rh-Si",
"density": 7.3142133909554135,
"density_atomic": 0.05901885400029986,
"volume": 50.83121403856398,
"volume_molar": 10.203757531397345,
"formula_full": "Nb1 Si1 Rh1",
"formula_reduced": "NbSiRh",
"formula_anonymous": "ABC",
"energy": -23.52621453,
"energy_per_atom": -7.84207151,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -23.59721453,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.3511168,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:54.583000Z",
"spacegroup": 216
},
{
"id": "mp-1037241",
"created_at": "2022-09-04T14:48:16.565595Z",
"structure_string": "Y1 Mg30 C1 O32\n1.0\n8.615545 0.000000 0.000000\n0.000000 8.615545 0.000000\n0.000000 0.000000 8.541685\nY Mg C O\n1 30 1 32\ndirect\n0.000000 0.000000 0.000000 Y\n0.500000 0.000000 0.000000 Mg\n0.500000 0.000000 0.500000 Mg\n0.000000 0.500000 0.000000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.254499 0.000000 0.260766 Mg\n0.254499 0.000000 0.739234 Mg\n0.745501 0.000000 0.260766 Mg\n0.745501 0.000000 0.739234 Mg\n0.250276 0.500000 0.252324 Mg\n0.250276 0.500000 0.747676 Mg\n0.749724 0.500000 0.252324 Mg\n0.749724 0.500000 0.747676 Mg\n0.000000 0.254499 0.260766 Mg\n0.000000 0.254499 0.739234 Mg\n0.500000 0.250276 0.252324 Mg\n0.500000 0.250276 0.747676 Mg\n0.000000 0.745501 0.260766 Mg\n0.000000 0.745501 0.739234 Mg\n0.500000 0.749724 0.252324 Mg\n0.500000 0.749724 0.747676 Mg\n0.255999 0.255999 0.000000 Mg\n0.247512 0.247512 0.500000 Mg\n0.744001 0.255999 0.000000 Mg\n0.752488 0.247512 0.500000 Mg\n0.255999 0.744001 0.000000 Mg\n0.247512 0.752488 0.500000 Mg\n0.744001 0.744001 0.000000 Mg\n0.752488 0.752488 0.500000 Mg\n0.000000 0.000000 0.500000 C\n0.000000 0.258533 0.000000 O\n0.000000 0.270966 0.500000 O\n0.500000 0.251837 0.000000 O\n0.500000 0.253134 0.500000 O\n0.000000 0.741467 0.000000 O\n0.000000 0.729034 0.500000 O\n0.500000 0.748163 0.000000 O\n0.500000 0.746866 0.500000 O\n0.248889 0.248889 0.249627 O\n0.248889 0.248889 0.750373 O\n0.751111 0.248889 0.249627 O\n0.751111 0.248889 0.750373 O\n0.248889 0.751111 0.249627 O\n0.248889 0.751111 0.750373 O\n0.751111 0.751111 0.249627 O\n0.751111 0.751111 0.750373 O\n0.000000 0.000000 0.256727 O\n0.000000 0.000000 0.743273 O\n0.500000 0.000000 0.247448 O\n0.500000 0.000000 0.752552 O\n0.000000 0.500000 0.247448 O\n0.000000 0.500000 0.752552 O\n0.500000 0.500000 0.248892 O\n0.500000 0.500000 0.751108 O\n0.258533 0.000000 0.000000 O\n0.270966 0.000000 0.500000 O\n0.741467 0.000000 0.000000 O\n0.729034 0.000000 0.500000 O\n0.251837 0.500000 0.000000 O\n0.253134 0.500000 0.500000 O\n0.748163 0.500000 0.000000 O\n0.746866 0.500000 0.500000 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"Y",
"Mg",
"C",
"O"
],
"chemical_system": "C-Mg-O-Y",
"density": 3.514858730703529,
"density_atomic": 0.10094176917439554,
"volume": 634.0289111579586,
"volume_molar": 5.965955232660565,
"formula_full": "Y1 Mg30 C1 O32",
"formula_reduced": "YMg30CO32",
"formula_anonymous": "ABC30D32",
"energy": -406.35798998,
"energy_per_atom": -6.3493435934375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -384.37398998,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.9996684,
"is_theoretical": true,
"updated_at": "2021-11-28T01:40:06.405000Z",
"spacegroup": 123
},
{
"id": "mp-1203254",
"created_at": "2022-09-04T14:48:16.581367Z",
"structure_string": "Na6 Li2 Mo4 O28\n1.0\n4.156459 7.102237 0.000000\n-4.156459 7.102237 0.000000\n0.000000 4.759758 10.119254\nNa Li Mo O\n6 2 4 28\ndirect\n0.452655 0.488301 0.539798 Na\n0.488301 0.452655 0.039798 Na\n0.675739 0.951035 0.538095 Na\n0.951035 0.675739 0.038095 Na\n0.995329 0.176145 0.538148 Na\n0.176145 0.995329 0.038148 Na\n0.958434 0.457833 0.783540 Li\n0.457833 0.958434 0.283540 Li\n0.304559 0.800339 0.753033 Mo\n0.800339 0.304559 0.253033 Mo\n0.077140 0.579956 0.422620 Mo\n0.579956 0.077140 0.922620 Mo\n0.242802 0.744600 0.930834 O\n0.744600 0.242802 0.430834 O\n0.560121 0.722106 0.691687 O\n0.722106 0.560121 0.191687 O\n0.192672 0.055507 0.687001 O\n0.055507 0.192672 0.187001 O\n0.226428 0.681468 0.692170 O\n0.681468 0.226428 0.192170 O\n0.278513 0.646784 0.370959 O\n0.646784 0.278513 0.870959 O\n0.142905 0.367503 0.370647 O\n0.367503 0.142905 0.870647 O\n0.863159 0.777401 0.371330 O\n0.777401 0.863159 0.871330 O\n0.020284 0.520824 0.595022 O\n0.520824 0.020284 0.095022 O\n0.699968 0.632427 0.883445 O\n0.632427 0.699968 0.383445 O\n0.139321 0.443526 0.880133 O\n0.443526 0.139321 0.380133 O\n0.935037 0.200009 0.886632 O\n0.200009 0.935037 0.386632 O\n0.418807 0.186470 0.644133 O\n0.186470 0.418807 0.144133 O\n0.693486 0.391748 0.647336 O\n0.391748 0.693486 0.147336 O\n0.890148 0.929111 0.647336 O\n0.929111 0.890148 0.147336 O\n",
"nsites": 40,
"nelements": 4,
"elements": [
"Na",
"Li",
"Mo",
"O"
],
"chemical_system": "Li-Mo-Na-O",
"density": 2.733722871991759,
"density_atomic": 0.06695188935259165,
"volume": 597.4439315572748,
"volume_molar": 8.994728630114288,
"formula_full": "Na6 Li2 Mo4 O28",
"formula_reduced": "Na3Li(MoO7)2",
"formula_anonymous": "AB2C3D14",
"energy": -230.39539689,
"energy_per_atom": -5.75988492225,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -198.35139689,
"band_gap": 0.3191,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 23.9993756,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:39.845000Z",
"spacegroup": 9
},
{
"id": "mp-1414055",
"created_at": "2022-09-04T14:48:16.622170Z",
"structure_string": "K2 Cr2 Cd1 H4 O10\n1.0\n6.044537 0.000000 0.000000\n-2.212431 6.121749 0.000000\n-0.873253 -3.109040 7.039169\nK Cr Cd H O\n2 2 1 4 10\ndirect\n0.107496 0.461106 0.244171 K\n0.892504 0.538894 0.755829 K\n0.436107 0.109040 0.240203 Cr\n0.563893 0.890960 0.759797 Cr\n0.000000 0.000000 0.000000 Cd\n0.721149 0.726459 0.400519 H\n0.278851 0.273541 0.599481 H\n0.621732 0.536442 0.313742 H\n0.378268 0.463558 0.686258 H\n0.776810 0.684751 0.287540 O\n0.275577 0.823600 0.367973 O\n0.724423 0.176400 0.632027 O\n0.386418 0.260732 0.379468 O\n0.613582 0.739268 0.620532 O\n0.324249 0.177460 0.085899 O\n0.675751 0.822540 0.914101 O\n0.766573 0.198513 0.118679 O\n0.233427 0.801487 0.881321 O\n0.223190 0.315249 0.712460 O\n",
"nsites": 19,
"nelements": 5,
"elements": [
"K",
"Cr",
"Cd",
"H",
"O"
],
"chemical_system": "Cd-Cr-H-K-O",
"density": 2.9237982452541726,
"density_atomic": 0.07294468438786574,
"volume": 260.471344271943,
"volume_molar": 8.255763679747686,
"formula_full": "K2 Cr2 Cd1 H4 O10",
"formula_reduced": "K2Cr2Cd(H2O5)2",
"formula_anonymous": "AB2C2D4E10",
"energy": -83.70007357,
"energy_per_atom": -4.40526703,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -72.83207357,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0053676,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:40.649000Z",
"spacegroup": 2
},
{
"id": "mp-753243",
"created_at": "2022-09-04T14:48:16.567699Z",
"structure_string": "Li6 Fe5 Ni1 O12\n1.0\n4.364774 2.511715 0.000000\n-4.364774 2.511715 0.000000\n0.000000 1.484181 9.890780\nLi Fe Ni O\n6 5 1 12\ndirect\n0.112457 0.113845 0.746142 Li\n0.561781 0.231400 0.258169 Li\n0.226004 0.556699 0.260924 Li\n0.768600 0.438219 0.741831 Li\n0.443301 0.773996 0.739076 Li\n0.886155 0.887543 0.253858 Li\n0.499581 0.500419 0.500000 Fe\n0.833887 0.166113 0.500000 Fe\n0.166003 0.833997 0.500000 Fe\n0.667315 0.332685 0.000000 Fe\n0.332633 0.667367 0.000000 Fe\n0.999379 0.000621 0.000000 Ni\n0.216173 0.216484 0.384207 O\n0.709585 0.055946 0.888452 O\n0.016473 0.689017 0.890845 O\n0.467433 0.150489 0.616130 O\n0.152470 0.468797 0.616768 O\n0.382666 0.362969 0.891437 O\n0.637031 0.617334 0.108563 O\n0.849511 0.532567 0.383870 O\n0.531203 0.847530 0.383232 O\n0.944054 0.290415 0.111548 O\n0.310983 0.983527 0.109155 O\n0.783516 0.783827 0.615793 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Li",
"Fe",
"Ni",
"O"
],
"chemical_system": "Fe-Li-Ni-O",
"density": 4.37639122889562,
"density_atomic": 0.11066711367616724,
"volume": 216.86659390276054,
"volume_molar": 5.441671477600757,
"formula_full": "Li6 Fe5 Ni1 O12",
"formula_reduced": "Li6Fe5NiO12",
"formula_anonymous": "AB5C6D12",
"energy": -161.78252744,
"energy_per_atom": -6.740938643333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -139.71752744,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 26.0011749,
"is_theoretical": true,
"updated_at": "2021-11-28T01:40:05.678000Z",
"spacegroup": 5
},
{
"id": "mp-1177922",
"created_at": "2022-09-04T14:48:17.238790Z",
"structure_string": "Li8 Mn12 V4 O32\n1.0\n8.175012 0.000000 0.000000\n0.000000 8.575679 0.000000\n0.000000 0.000000 8.620053\nLi Mn V O\n8 12 4 32\ndirect\n0.497837 0.993389 0.502531 Li\n0.754763 0.248120 0.749075 Li\n0.245237 0.748120 0.750925 Li\n0.502163 0.493389 0.997469 Li\n0.002163 0.006611 0.002531 Li\n0.745237 0.751880 0.249075 Li\n0.254763 0.251880 0.250925 Li\n0.997837 0.506611 0.497469 Li\n0.622290 0.625110 0.631229 Mn\n0.875435 0.867958 0.618505 Mn\n0.126642 0.121283 0.621218 Mn\n0.873358 0.621283 0.878782 Mn\n0.124565 0.367958 0.881495 Mn\n0.377710 0.125110 0.868771 Mn\n0.877710 0.374890 0.131229 Mn\n0.624565 0.132042 0.118505 Mn\n0.373358 0.878717 0.121218 Mn\n0.626642 0.378717 0.378782 Mn\n0.375435 0.632042 0.381495 Mn\n0.122290 0.874890 0.368771 Mn\n0.367788 0.378724 0.625880 V\n0.632212 0.878724 0.874120 V\n0.132212 0.621276 0.125880 V\n0.867788 0.121276 0.374120 V\n0.613758 0.396361 0.617251 O\n0.388739 0.608485 0.631831 O\n0.110400 0.871228 0.594410 O\n0.634134 0.853207 0.640661 O\n0.891023 0.106295 0.605923 O\n0.861031 0.635975 0.643233 O\n0.147871 0.374196 0.623751 O\n0.365692 0.138670 0.639539 O\n0.634308 0.638670 0.860461 O\n0.852129 0.874196 0.876249 O\n0.138969 0.135975 0.856767 O\n0.108977 0.606295 0.894077 O\n0.365866 0.353207 0.859339 O\n0.889600 0.371228 0.905590 O\n0.611261 0.108485 0.868169 O\n0.386242 0.896361 0.882749 O\n0.886242 0.603639 0.117251 O\n0.111261 0.391515 0.131831 O\n0.389600 0.128772 0.094410 O\n0.865866 0.146793 0.140661 O\n0.608977 0.893705 0.105923 O\n0.638969 0.364025 0.143233 O\n0.352129 0.625804 0.123751 O\n0.134308 0.861330 0.139539 O\n0.865692 0.361330 0.360461 O\n0.647871 0.125804 0.376249 O\n0.361031 0.864025 0.356767 O\n0.391023 0.393705 0.394077 O\n0.134134 0.646793 0.359339 O\n0.610400 0.628772 0.405590 O\n0.888739 0.891515 0.368169 O\n0.113758 0.103639 0.382749 O\n",
"nsites": 56,
"nelements": 4,
"elements": [
"Li",
"Mn",
"V",
"O"
],
"chemical_system": "Li-Mn-O-V",
"density": 3.930788012352561,
"density_atomic": 0.09266616193897151,
"volume": 604.3198383125086,
"volume_molar": 6.498748447104229,
"formula_full": "Li8 Mn12 V4 O32",
"formula_reduced": "Li2Mn3VO8",
"formula_anonymous": "AB2C3D8",
"energy": -442.77435904,
"energy_per_atom": -7.906684982857143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -393.97435904,
"band_gap": 1.0272,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 47.8820616,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:54.698000Z",
"spacegroup": 19
},
{
"id": "mp-757783",
"created_at": "2022-09-04T14:48:17.245531Z",
"structure_string": "Li4 Ti3 Cu3 W2 O16\n1.0\n2.983349 5.221330 0.000000\n-2.983349 5.221330 0.000000\n0.000000 0.440183 10.027469\nLi Ti Cu W O\n4 3 3 2 16\ndirect\n0.664924 0.664924 0.089380 Li\n0.992465 0.992465 0.024462 Li\n0.000593 0.000593 0.509857 Li\n0.331944 0.331944 0.585062 Li\n0.343485 0.848936 0.781008 Ti\n0.848936 0.343485 0.781008 Ti\n0.178082 0.178082 0.265596 Ti\n0.829255 0.829255 0.795292 Cu\n0.173737 0.661497 0.300104 Cu\n0.661497 0.173737 0.300104 Cu\n0.665503 0.665503 0.509857 W\n0.349037 0.349037 0.015613 W\n0.355978 0.840271 0.414978 O\n0.520172 0.520172 0.662455 O\n0.652569 0.652569 0.888517 O\n0.003653 0.003653 0.700903 O\n0.004039 0.004039 0.215497 O\n0.840271 0.355978 0.414978 O\n0.494925 0.962389 0.651343 O\n0.962389 0.494925 0.651343 O\n0.168459 0.168459 0.890144 O\n0.830013 0.830013 0.436214 O\n0.031560 0.455697 0.134460 O\n0.455697 0.031560 0.134460 O\n0.320620 0.320620 0.382564 O\n0.180250 0.660175 0.911423 O\n0.479138 0.479138 0.133977 O\n0.660175 0.180250 0.911423 O\n",
"nsites": 28,
"nelements": 5,
"elements": [
"Li",
"Ti",
"Cu",
"W",
"O"
],
"chemical_system": "Cu-Li-O-Ti-W",
"density": 5.239328229005525,
"density_atomic": 0.08962960942507542,
"volume": 312.396764636202,
"volume_molar": 6.718918891456425,
"formula_full": "Li4 Ti3 Cu3 W2 O16",
"formula_reduced": "Li4Ti3Cu3(WO8)2",
"formula_anonymous": "A2B3C3D4E16",
"energy": -214.50169664,
"energy_per_atom": -7.66077488,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -194.63369664,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.9998928,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:45.843000Z",
"spacegroup": 8
},
{
"id": "mp-1178724",
"created_at": "2022-09-04T14:48:17.279459Z",
"structure_string": "Zn8 P4 O26\n1.0\n5.298795 0.000000 0.000000\n0.000000 10.463676 0.000000\n0.000000 5.946851 9.762552\nZn P O\n8 4 26\ndirect\n0.000000 0.000000 0.500000 Zn\n0.000000 0.000000 0.000000 Zn\n0.047431 0.000000 0.750000 Zn\n0.952569 0.000000 0.250000 Zn\n0.696412 0.711911 0.001537 Zn\n0.696412 0.288089 0.498463 Zn\n0.303588 0.288089 0.998463 Zn\n0.303588 0.711911 0.501537 Zn\n0.517636 0.807697 0.706160 P\n0.517636 0.192303 0.793840 P\n0.482364 0.192303 0.293840 P\n0.482364 0.807697 0.206160 P\n0.285717 0.912791 0.663280 O\n0.285717 0.087209 0.836720 O\n0.714283 0.087209 0.336720 O\n0.714283 0.912791 0.163280 O\n0.767776 0.901351 0.669187 O\n0.767776 0.098649 0.830813 O\n0.232224 0.098649 0.330813 O\n0.232224 0.901351 0.169187 O\n0.522038 0.697164 0.862832 O\n0.522038 0.302836 0.637168 O\n0.477962 0.302836 0.137168 O\n0.477962 0.697164 0.362832 O\n0.521320 0.723053 0.629316 O\n0.521320 0.276947 0.870684 O\n0.478680 0.276947 0.370684 O\n0.478680 0.723053 0.129316 O\n0.978220 0.846366 0.945033 O\n0.978220 0.153634 0.554967 O\n0.021780 0.153634 0.054967 O\n0.021780 0.846366 0.445033 O\n0.898432 0.508399 0.148265 O\n0.898432 0.491601 0.351735 O\n0.101568 0.491601 0.851735 O\n0.101568 0.508399 0.648265 O\n0.971448 0.500000 0.750000 O\n0.028552 0.500000 0.250000 O\n",
"nsites": 38,
"nelements": 3,
"elements": [
"Zn",
"P",
"O"
],
"chemical_system": "O-P-Zn",
"density": 3.261515681164856,
"density_atomic": 0.07020351141251203,
"volume": 541.2834662459269,
"volume_molar": 8.57811901261495,
"formula_full": "Zn8 P4 O26",
"formula_reduced": "Zn4P2O13",
"formula_anonymous": "A2B4C13",
"energy": -207.22126702,
"energy_per_atom": -5.453191237368421,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -207.22126702,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0001721,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:53.333000Z",
"spacegroup": 13
},
{
"id": "mp-1209744",
"created_at": "2022-09-04T14:48:16.596778Z",
"structure_string": "Rb3 Sb1 F12\n1.0\n-3.864381 -6.693305 3.020420\n-4.739390 7.198491 -1.510210\n1.690491 2.928016 -6.341749\nRb Sb F\n3 1 12\ndirect\n0.000000 0.000000 0.500000 Rb\n0.500000 0.500000 0.000000 Rb\n0.000000 0.500000 0.000000 Rb\n0.000000 0.000000 0.000000 Sb\n0.105743 0.844125 0.992911 F\n0.894257 0.155875 0.007089 F\n0.811120 0.154726 0.611773 F\n0.738382 0.844125 0.007089 F\n0.188880 0.845274 0.388227 F\n0.261618 0.155875 0.992911 F\n0.612048 0.676080 0.431324 F\n0.343606 0.154726 0.388227 F\n0.387952 0.323920 0.568676 F\n0.656394 0.845274 0.611773 F\n0.064033 0.676080 0.568676 F\n0.935967 0.323920 0.431324 F\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Rb",
"Sb",
"F"
],
"chemical_system": "F-Rb-Sb",
"density": 3.3672404518557633,
"density_atomic": 0.053526523084671936,
"volume": 298.91722977578985,
"volume_molar": 11.250760208119186,
"formula_full": "Rb3 Sb1 F12",
"formula_reduced": "Rb3SbF12",
"formula_anonymous": "AB3C12",
"energy": -62.99864087,
"energy_per_atom": -3.937415054375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -57.45464087,
"band_gap": 0.5611000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0002827,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:48.321000Z",
"spacegroup": 12
},
{
"id": "mp-1178719",
"created_at": "2022-09-04T14:48:16.662750Z",
"structure_string": "Zn2 O4 F4\n1.0\n3.035164 0.000000 0.000000\n-0.223214 6.592204 0.000000\n-1.383269 -1.836605 7.960968\nZn O F\n2 4 4\ndirect\n0.400937 0.225876 0.249461 Zn\n0.599063 0.774124 0.750539 Zn\n0.322878 0.816861 0.277797 O\n0.448524 0.642853 0.228888 O\n0.677122 0.183139 0.722203 O\n0.551476 0.357147 0.771112 O\n0.974368 0.245377 0.408427 F\n0.828312 0.214168 0.091862 F\n0.025632 0.754623 0.591573 F\n0.171688 0.785832 0.908138 F\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Zn",
"O",
"F"
],
"chemical_system": "F-O-Zn",
"density": 2.8231493460334947,
"density_atomic": 0.0627800013832874,
"volume": 159.28639343200285,
"volume_molar": 9.592450824002606,
"formula_full": "Zn2 O4 F4",
"formula_reduced": "Zn(OF)2",
"formula_anonymous": "AB2C2",
"energy": -44.5354566,
"energy_per_atom": -4.4535456600000005,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -42.0434566,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0003521,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:42.171000Z",
"spacegroup": 2
},
{
"id": "mp-1219965",
"created_at": "2022-09-04T14:48:16.791060Z",
"structure_string": "Pr1 Mn2 Si1 Ge1\n1.0\n-1.996141 1.996141 5.415887\n1.996141 -1.996141 5.415887\n1.996141 1.996141 -5.415887\nPr Mn Si Ge\n1 2 1 1\ndirect\n0.998187 0.998187 0.000000 Pr\n0.753760 0.253760 0.500000 Mn\n0.253760 0.753760 0.500000 Mn\n0.372472 0.372472 0.000000 Si\n0.621820 0.621820 0.000000 Ge\n",
"nsites": 5,
"nelements": 4,
"elements": [
"Pr",
"Mn",
"Si",
"Ge"
],
"chemical_system": "Ge-Mn-Pr-Si",
"density": 6.761979151215751,
"density_atomic": 0.05792392581042691,
"volume": 86.32011608405085,
"volume_molar": 10.396637789553884,
"formula_full": "Pr1 Mn2 Si1 Ge1",
"formula_reduced": "PrMn2SiGe",
"formula_anonymous": "ABCD2",
"energy": -35.68456996,
"energy_per_atom": -7.136913991999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -35.68456996,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.7767917,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:45.123000Z",
"spacegroup": 107
},
{
"id": "mp-1226433",
"created_at": "2022-09-04T14:48:16.867156Z",
"structure_string": "Cr12 Ga4 S24\n1.0\n3.535234 -6.123205 0.000000\n3.535234 6.123205 0.000000\n0.000000 0.000000 17.320276\nCr Ga S\n12 4 24\ndirect\n0.169627 0.830373 0.209407 Cr\n0.843212 0.156788 0.539820 Cr\n0.504507 0.495493 0.871368 Cr\n0.169627 0.339254 0.209407 Cr\n0.843212 0.686424 0.539820 Cr\n0.504507 0.009014 0.871368 Cr\n0.333333 0.666667 0.040672 Cr\n0.000000 0.000000 0.383428 Cr\n0.666667 0.333333 0.714161 Cr\n0.660746 0.830373 0.209407 Cr\n0.313576 0.156788 0.539820 Cr\n0.990986 0.495493 0.871368 Cr\n0.000000 0.000000 0.999686 Ga\n0.666667 0.333333 0.335591 Ga\n0.333333 0.666667 0.664424 Ga\n0.666667 0.333333 0.082760 Ga\n0.179589 0.820411 0.955284 S\n0.846587 0.153413 0.288402 S\n0.513035 0.486965 0.621587 S\n0.179589 0.359178 0.955284 S\n0.846587 0.693173 0.288402 S\n0.513035 0.026069 0.621587 S\n0.333333 0.666667 0.801117 S\n0.000000 0.000000 0.134898 S\n0.666667 0.333333 0.468534 S\n0.640822 0.820411 0.955284 S\n0.306827 0.153413 0.288402 S\n0.973931 0.486965 0.621587 S\n0.820351 0.179649 0.795972 S\n0.486593 0.513407 0.127774 S\n0.154461 0.845539 0.460876 S\n0.820351 0.640702 0.795972 S\n0.486593 0.973185 0.127774 S\n0.154461 0.308923 0.460876 S\n0.666667 0.333333 0.949136 S\n0.333333 0.666667 0.280998 S\n0.000000 0.000000 0.616460 S\n0.359298 0.179649 0.795972 S\n0.026815 0.513407 0.127774 S\n0.691077 0.845539 0.460876 S\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Cr",
"Ga",
"S"
],
"chemical_system": "Cr-Ga-S",
"density": 3.7034700587009377,
"density_atomic": 0.05334309652146475,
"volume": 749.8627302954635,
"volume_molar": 11.289447281292995,
"formula_full": "Cr12 Ga4 S24",
"formula_reduced": "Cr3GaS6",
"formula_anonymous": "AB3C6",
"energy": -267.0849234,
"energy_per_atom": -6.677123085,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -255.0129234,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 35.1831085,
"is_theoretical": true,
"updated_at": "2021-11-28T01:40:04.040000Z",
"spacegroup": 156
}
]
}