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=-updated_at&page=10249",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-updated_at&page=10247",
"results": [
{
"id": "mp-703470",
"created_at": "2022-09-04T14:40:15.482548Z",
"structure_string": "As2 H12 N2 O8\n1.0\n-3.816262 3.816262 4.005154\n3.816262 -3.816262 4.005154\n3.816262 3.816262 -4.005154\nAs H N O\n2 12 2 8\ndirect\n0.750000 0.250000 0.500000 As\n0.000000 0.000000 0.000000 As\n0.211581 0.807489 0.373063 H\n0.315575 0.442511 0.904092 H\n0.434425 0.838517 0.626937 H\n0.538419 0.411483 0.095908 H\n0.161483 0.788419 0.595908 H\n0.557489 0.461581 0.873063 H\n0.192511 0.565575 0.404092 H\n0.588517 0.684425 0.126937 H\n0.717827 0.125000 0.092827 H\n0.032173 0.625000 0.907173 H\n0.375000 0.282173 0.407173 H\n0.875000 0.967827 0.592827 H\n0.250000 0.750000 0.500000 N\n0.500000 0.500000 0.000000 N\n0.704933 0.277939 0.244295 O\n0.716355 0.972061 0.926994 O\n0.033645 0.460638 0.755705 O\n0.045067 0.789362 0.073006 O\n0.539362 0.295067 0.573006 O\n0.027939 0.954933 0.744295 O\n0.722061 0.966355 0.426994 O\n0.210638 0.283645 0.255705 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"As",
"H",
"N",
"O"
],
"chemical_system": "As-H-N-O",
"density": 2.262811418258064,
"density_atomic": 0.1028621659588972,
"volume": 233.32193889043893,
"volume_molar": 5.854573159976423,
"formula_full": "As2 H12 N2 O8",
"formula_reduced": "AsH6NO4",
"formula_anonymous": "ABC4D6",
"energy": -134.05434265,
"energy_per_atom": -5.5855976104166665,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -127.83634265,
"band_gap": 4.1512,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0006841,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:56.195000Z",
"spacegroup": 122
},
{
"id": "mp-1034094",
"created_at": "2022-09-04T14:40:14.312991Z",
"structure_string": "Rb1 Mg14 Ga1 O16\n1.0\n8.714116 0.000000 0.000000\n0.000000 8.557326 0.000000\n0.000000 0.000000 4.481890\nRb Mg Ga O\n1 14 1 16\ndirect\n0.000000 0.000000 0.000000 Rb\n0.500000 0.000000 0.000000 Mg\n0.500000 0.500000 0.000000 Mg\n0.000000 0.249298 0.500000 Mg\n0.000000 0.750702 0.500000 Mg\n0.500000 0.248692 0.500000 Mg\n0.500000 0.751308 0.500000 Mg\n0.254818 0.000000 0.500000 Mg\n0.252075 0.500000 0.500000 Mg\n0.745182 0.000000 0.500000 Mg\n0.747925 0.500000 0.500000 Mg\n0.257635 0.248944 0.000000 Mg\n0.257635 0.751056 0.000000 Mg\n0.742365 0.248944 -0.000000 Mg\n0.742365 0.751056 0.000000 Mg\n0.000000 0.500000 0.000000 Ga\n0.280202 0.000000 0.000000 O\n0.249519 0.500000 0.000000 O\n0.719798 0.000000 -0.000000 O\n0.750481 0.500000 -0.000000 O\n0.248668 0.250997 0.500000 O\n0.248668 0.749003 0.500000 O\n0.751332 0.250997 0.500000 O\n0.751332 0.749003 0.500000 O\n0.000000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.500000 0.500000 0.500000 O\n0.000000 0.286689 0.000000 O\n0.000000 0.713311 -0.000000 O\n0.500000 0.258423 -0.000000 O\n0.500000 0.741576 0.000000 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Rb",
"Mg",
"Ga",
"O"
],
"chemical_system": "Ga-Mg-O-Rb",
"density": 3.7335955684075204,
"density_atomic": 0.09574748406446565,
"volume": 334.21243714826784,
"volume_molar": 6.289607313279756,
"formula_full": "Rb1 Mg14 Ga1 O16",
"formula_reduced": "RbMg14GaO16",
"formula_anonymous": "ABC14D16",
"energy": -193.56157888,
"energy_per_atom": -6.04879934,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -182.56957888,
"band_gap": 4.551099999999999,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:56.195000Z",
"spacegroup": 47
},
{
"id": "mp-9407",
"created_at": "2022-09-04T14:40:13.796111Z",
"structure_string": "Nb6 Sn2 S12\n1.0\n2.923070 -5.062905 0.000000\n2.923070 5.062905 0.000000\n0.000000 0.000000 14.622629\nNb Sn S\n6 2 12\ndirect\n0.000000 0.000000 0.250000 Nb\n0.000000 0.000000 0.750000 Nb\n0.333333 0.666667 0.250000 Nb\n0.666667 0.333333 0.750000 Nb\n0.666667 0.333333 0.250000 Nb\n0.333333 0.666667 0.750000 Nb\n0.000000 0.000000 0.500000 Sn\n0.000000 0.000000 0.000000 Sn\n0.334924 0.000000 0.143058 S\n0.000000 0.334924 0.143058 S\n0.665076 0.665076 0.143058 S\n0.334924 0.334924 0.643058 S\n0.665076 0.665076 0.356942 S\n0.665076 0.000000 0.643058 S\n0.000000 0.665076 0.643058 S\n0.000000 0.665076 0.856942 S\n0.334924 0.334924 0.856942 S\n0.000000 0.334924 0.356942 S\n0.334924 0.000000 0.356942 S\n0.665076 0.000000 0.856942 S\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Nb",
"Sn",
"S"
],
"chemical_system": "Nb-S-Sn",
"density": 4.525884884911784,
"density_atomic": 0.04620995488534688,
"volume": 432.80717433338106,
"volume_molar": 13.0321286288674,
"formula_full": "Nb6 Sn2 S12",
"formula_reduced": "Nb3SnS6",
"formula_anonymous": "AB3C6",
"energy": -144.85847404,
"energy_per_atom": -7.242923702000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -138.82247404,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.000852,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:56.188000Z",
"spacegroup": 193
},
{
"id": "mp-1189739",
"created_at": "2022-09-04T14:40:08.781669Z",
"structure_string": "Ba4 Y2 Ga2 Te10\n1.0\n2.261039 -10.223487 0.000000\n2.261039 10.223487 0.000000\n0.000000 0.000000 14.351051\nBa Y Ga Te\n4 2 2 10\ndirect\n0.872531 0.127469 0.179072 Ba\n0.127469 0.872531 0.679072 Ba\n0.879022 0.120978 0.817492 Ba\n0.120978 0.879022 0.317492 Ba\n0.794873 0.205127 0.479394 Y\n0.205127 0.794873 0.979394 Y\n0.559058 0.440942 0.075809 Ga\n0.440942 0.559058 0.575809 Ga\n0.647879 0.352121 0.496900 Te\n0.352121 0.647879 0.996900 Te\n0.704050 0.295950 0.835237 Te\n0.295950 0.704050 0.335237 Te\n0.686770 0.313230 0.132745 Te\n0.313230 0.686770 0.632745 Te\n0.498315 0.501685 0.236119 Te\n0.501685 0.498315 0.736119 Te\n0.954488 0.045512 0.467652 Te\n0.045512 0.954488 0.967652 Te\n",
"nsites": 18,
"nelements": 4,
"elements": [
"Ba",
"Y",
"Ga",
"Te"
],
"chemical_system": "Ba-Ga-Te-Y",
"density": 5.3624399213139915,
"density_atomic": 0.027130119025914088,
"volume": 663.469260227233,
"volume_molar": 22.197251527897038,
"formula_full": "Ba4 Y2 Ga2 Te10",
"formula_reduced": "Ba2YGaTe5",
"formula_anonymous": "ABC2D5",
"energy": -85.60438128999999,
"energy_per_atom": -4.7557989605555555,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -81.38438129,
"band_gap": 0.4222000000000001,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0045916,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:56.188000Z",
"spacegroup": 36
},
{
"id": "mp-1177950",
"created_at": "2022-09-04T14:40:26.128925Z",
"structure_string": "Li4 Fe2 Cu2 O8\n1.0\n5.131184 -0.229970 0.000000\n2.038884 4.714362 0.000000\n0.000000 0.000000 5.829087\nLi Fe Cu O\n4 2 2 8\ndirect\n0.000000 0.500000 0.250013 Li\n0.500000 0.000000 0.749987 Li\n0.500000 0.500000 0.000014 Li\n0.000000 0.000000 0.499986 Li\n0.500001 0.500002 0.500012 Fe\n0.000002 0.000001 0.999995 Fe\n0.500000 0.000000 0.249987 Cu\n0.000000 0.499999 0.750001 Cu\n0.271178 0.771183 0.249998 O\n0.771205 0.271199 0.750003 O\n0.728821 0.228816 0.249999 O\n0.228794 0.728801 0.750003 O\n0.235917 0.235952 0.999980 O\n0.735952 0.735912 0.500021 O\n0.764083 0.764048 0.999980 O\n0.264048 0.264088 0.500021 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Li",
"Fe",
"Cu",
"O"
],
"chemical_system": "Cu-Fe-Li-O",
"density": 4.55788094715467,
"density_atomic": 0.11131187573038478,
"volume": 143.74027833970354,
"volume_molar": 5.410151181520461,
"formula_full": "Li4 Fe2 Cu2 O8",
"formula_reduced": "Li2FeCuO4",
"formula_anonymous": "ABC2D4",
"energy": -99.37311418,
"energy_per_atom": -6.21081963625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -89.36511418,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2e-07,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:56.186000Z",
"spacegroup": 119
},
{
"id": "mp-1208508",
"created_at": "2022-09-04T14:40:25.704614Z",
"structure_string": "Th2 Ni2 N12 O52\n1.0\n8.681707 0.000000 0.000000\n0.000000 8.850995 0.000000\n0.000000 1.173697 12.559715\nTh Ni N O\n2 2 12 52\ndirect\n0.500000 0.000000 0.000000 Th\n0.000000 0.000000 0.500000 Th\n0.500000 0.500000 0.500000 Ni\n0.000000 0.500000 0.000000 Ni\n0.875146 0.796655 0.686825 N\n0.124854 0.203345 0.313175 N\n0.375146 0.203345 0.813175 N\n0.624854 0.796655 0.186825 N\n0.323177 0.961576 0.588691 N\n0.676823 0.038424 0.411309 N\n0.823177 0.038424 0.911309 N\n0.176823 0.961576 0.088691 N\n0.449122 0.713683 0.888711 N\n0.550878 0.286317 0.111289 N\n0.949122 0.286317 0.611289 N\n0.050878 0.713683 0.388711 N\n0.786059 0.858578 0.614654 O\n0.213941 0.141422 0.385346 O\n0.286059 0.141422 0.885346 O\n0.713941 0.858578 0.114654 O\n0.820873 0.704623 0.758244 O\n0.179127 0.295377 0.241756 O\n0.320873 0.295377 0.741756 O\n0.679127 0.704623 0.258244 O\n0.306043 0.512878 0.552550 O\n0.693957 0.487122 0.447450 O\n0.806043 0.487122 0.947450 O\n0.193957 0.512878 0.052550 O\n0.514041 0.710949 0.979564 O\n0.485959 0.289051 0.020436 O\n0.014041 0.289051 0.520436 O\n0.985959 0.710949 0.479564 O\n0.014940 0.661032 0.895321 O\n0.985060 0.338968 0.104679 O\n0.514940 0.338968 0.604679 O\n0.485060 0.661032 0.395321 O\n0.455445 0.951954 0.620714 O\n0.544555 0.048046 0.379286 O\n0.955445 0.048046 0.879286 O\n0.044555 0.951954 0.120714 O\n0.429067 0.590889 0.848063 O\n0.570933 0.409111 0.151937 O\n0.929067 0.409111 0.651937 O\n0.070933 0.590889 0.348063 O\n0.044458 0.429404 0.871167 O\n0.955542 0.570596 0.128833 O\n0.544458 0.570596 0.628833 O\n0.455542 0.429404 0.371167 O\n0.407535 0.841008 0.843385 O\n0.592465 0.158992 0.156615 O\n0.907535 0.158992 0.656615 O\n0.092465 0.841008 0.343385 O\n0.278059 0.604404 0.701187 O\n0.721941 0.395596 0.298813 O\n0.778059 0.395596 0.798813 O\n0.221941 0.604404 0.201187 O\n0.730747 0.930921 0.889983 O\n0.269253 0.069079 0.110017 O\n0.230747 0.069079 0.610017 O\n0.769253 0.930921 0.389983 O\n0.016903 0.832987 0.681756 O\n0.983097 0.167013 0.318244 O\n0.516903 0.167013 0.818244 O\n0.483097 0.832987 0.181756 O\n0.262439 0.864800 0.529775 O\n0.737561 0.135200 0.470225 O\n0.762439 0.135200 0.970225 O\n0.237561 0.864800 0.029775 O\n",
"nsites": 68,
"nelements": 4,
"elements": [
"Th",
"Ni",
"N",
"O"
],
"chemical_system": "N-Ni-O-Th",
"density": 2.721100719655973,
"density_atomic": 0.0704582590354514,
"volume": 965.1104204233245,
"volume_molar": 8.547104118723587,
"formula_full": "Th2 Ni2 N12 O52",
"formula_reduced": "ThNi(N3O13)2",
"formula_anonymous": "ABC6D26",
"energy": -422.72456296,
"energy_per_atom": -6.216537690588235,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -381.91856296,
"band_gap": 0.0155999999999998,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 27.9976629,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:56.184000Z",
"spacegroup": 14
},
{
"id": "mp-585963",
"created_at": "2022-09-04T14:40:19.010472Z",
"structure_string": "Rb14 Th4 P12 Se42\n1.0\n11.826269 0.000000 0.000000\n0.692534 12.643074 0.000000\n4.090056 0.708609 16.008532\nRb Th P Se\n14 4 12 42\ndirect\n0.526349 0.996364 0.176344 Rb\n0.411706 0.835720 0.591177 Rb\n0.066951 0.169416 0.894580 Rb\n0.636582 0.291440 0.989646 Rb\n0.959459 0.984543 0.654213 Rb\n0.273659 0.508736 0.748810 Rb\n0.588294 0.164280 0.408823 Rb\n0.726341 0.491264 0.251190 Rb\n0.713401 0.306087 0.677808 Rb\n0.363418 0.708560 0.010354 Rb\n0.933049 0.830584 0.105420 Rb\n0.040541 0.015457 0.345787 Rb\n0.473651 0.003636 0.823656 Rb\n0.286599 0.693913 0.322192 Rb\n0.198838 0.362009 0.490204 Th\n0.142250 0.316455 0.149189 Th\n0.857750 0.683545 0.850811 Th\n0.801162 0.637991 0.509796 Th\n0.599475 0.656813 0.748466 P\n0.220004 0.025123 0.085444 P\n0.423048 0.220694 0.649012 P\n0.918412 0.464954 0.992280 P\n0.400525 0.343187 0.251534 P\n0.073449 0.639210 0.593130 P\n0.747282 0.847672 0.359660 P\n0.926551 0.360790 0.406870 P\n0.081588 0.535046 0.007720 P\n0.576952 0.779306 0.350988 P\n0.252718 0.152328 0.640340 P\n0.779996 0.974877 0.914556 P\n0.958618 0.500993 0.612136 Se\n0.745312 0.419388 0.462558 Se\n0.432623 0.353174 0.551951 Se\n0.268626 0.128279 0.504946 Se\n0.922098 0.285098 0.289325 Se\n0.011723 0.760768 0.508584 Se\n0.569366 0.259000 0.211920 Se\n0.599668 0.732808 0.222428 Se\n0.254688 0.580612 0.537442 Se\n0.438291 0.901843 0.387178 Se\n0.259092 0.903538 0.176918 Se\n0.406298 0.446361 0.355706 Se\n0.359726 0.431890 0.140150 Se\n0.731374 0.871721 0.495054 Se\n0.045802 0.105425 0.142473 Se\n0.430634 0.741000 0.788080 Se\n0.663641 0.834304 0.932375 Se\n0.077902 0.714902 0.710675 Se\n0.089248 0.683158 0.930615 Se\n0.121924 0.288026 0.670908 Se\n0.786591 0.047718 0.029357 Se\n0.777259 0.589408 0.027998 Se\n0.400332 0.267192 0.777572 Se\n0.954198 0.894575 0.857527 Se\n0.786044 0.987131 0.277717 Se\n0.640274 0.568110 0.859850 Se\n0.336359 0.165696 0.067625 Se\n0.222741 0.410592 0.972002 Se\n0.567377 0.646826 0.448049 Se\n0.762208 0.748687 0.692206 Se\n0.213956 0.012869 0.722283 Se\n0.041382 0.499007 0.387864 Se\n0.237792 0.251313 0.307794 Se\n0.946725 0.446896 0.856334 Se\n0.910752 0.316842 0.069385 Se\n0.561709 0.098157 0.612822 Se\n0.213409 0.952282 0.970643 Se\n0.740908 0.096462 0.823082 Se\n0.053275 0.553104 0.143666 Se\n0.593702 0.553639 0.644294 Se\n0.988277 0.239232 0.491416 Se\n0.878076 0.711974 0.329092 Se\n",
"nsites": 72,
"nelements": 4,
"elements": [
"Rb",
"Th",
"P",
"Se"
],
"chemical_system": "P-Rb-Se-Th",
"density": 4.032510964587649,
"density_atomic": 0.030080188596760753,
"volume": 2393.60201377705,
"volume_molar": 20.020289236645635,
"formula_full": "Rb14 Th4 P12 Se42",
"formula_reduced": "Rb7Th2(P2Se7)3",
"formula_anonymous": "A2B6C7D21",
"energy": -333.92792872,
"energy_per_atom": -4.637887898888889,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -314.10392872,
"band_gap": 1.0757,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002231,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:56.183000Z",
"spacegroup": 2
},
{
"id": "mp-1206073",
"created_at": "2022-09-04T14:40:19.082035Z",
"structure_string": "Hf2 Cu1 Si1 As2\n1.0\n5.181892 0.000000 0.000000\n0.000000 5.181892 0.000000\n0.000000 0.000000 25.586143\nHf Cu Si As\n2 1 1 2\ndirect\n0.500000 0.500000 0.227619 Hf\n0.500000 0.500000 0.772381 Hf\n0.500000 0.500000 0.500000 Cu\n0.500000 0.500000 0.000000 Si\n0.500000 0.500000 0.682261 As\n0.500000 0.500000 0.317739 As\n",
"nsites": 6,
"nelements": 4,
"elements": [
"Hf",
"Cu",
"Si",
"As"
],
"chemical_system": "As-Cu-Hf-Si",
"density": 1.4464347340522428,
"density_atomic": 0.008733125736961524,
"volume": 687.0392320822752,
"volume_molar": 68.95744938736283,
"formula_full": "Hf2 Cu1 Si1 As2",
"formula_reduced": "Hf2CuSiAs2",
"formula_anonymous": "ABC2D2",
"energy": -20.12521956,
"energy_per_atom": -3.3542032600000002,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -20.19621956,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9712925,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:56.182000Z",
"spacegroup": 123
},
{
"id": "mp-1192713",
"created_at": "2022-09-04T14:40:14.366661Z",
"structure_string": "Cu4 H8 C4 S8 N4\n1.0\n5.961385 0.000000 0.000000\n0.000000 6.813245 0.000000\n0.000000 0.000000 9.611268\nCu H C S N\n4 8 4 8 4\ndirect\n0.093680 0.740059 0.630094 Cu\n0.406320 0.259941 0.130094 Cu\n0.593680 0.759941 0.369906 Cu\n0.906320 0.240059 0.869906 Cu\n0.342507 0.870558 0.839703 H\n0.157493 0.129442 0.339703 H\n0.842507 0.629442 0.160297 H\n0.657493 0.370558 0.660297 H\n0.599105 0.945743 0.911116 H\n0.900895 0.054257 0.411116 H\n0.099105 0.554257 0.088884 H\n0.400895 0.445743 0.588884 H\n0.586563 0.938261 0.697512 C\n0.913437 0.061739 0.197512 C\n0.086563 0.561739 0.302488 C\n0.413437 0.438261 0.802488 C\n0.413779 0.891832 0.557691 S\n0.086221 0.108168 0.057691 S\n0.913779 0.608168 0.442309 S\n0.586221 0.391832 0.942309 S\n0.139471 0.522399 0.821289 S\n0.360529 0.477601 0.321289 S\n0.639471 0.977601 0.178711 S\n0.860529 0.022399 0.678711 S\n0.503433 0.918468 0.825127 N\n0.996567 0.081532 0.325127 N\n0.003433 0.581532 0.174873 N\n0.496567 0.418468 0.674873 N\n",
"nsites": 28,
"nelements": 5,
"elements": [
"Cu",
"H",
"C",
"S",
"N"
],
"chemical_system": "C-Cu-H-N-S",
"density": 2.6493645530527337,
"density_atomic": 0.07172592659850584,
"volume": 390.3748801564215,
"volume_molar": 8.396044562393218,
"formula_full": "Cu4 H8 C4 S8 N4",
"formula_reduced": "CuH2CS2N",
"formula_anonymous": "ABCD2E2",
"energy": -155.34492939999998,
"energy_per_atom": -5.548033192857142,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -149.8769294,
"band_gap": 1.7084,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0031415,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:56.181000Z",
"spacegroup": 19
},
{
"id": "mp-772080",
"created_at": "2022-09-04T14:40:24.115093Z",
"structure_string": "Ba8 La8 I40\n1.0\n11.659232 0.000000 0.000000\n0.000000 14.852356 0.000000\n0.000000 14.753913 15.622692\nBa La I\n8 8 40\ndirect\n0.710645 0.349179 0.857632 Ba\n0.731497 0.808225 0.467381 Ba\n0.210645 0.650821 0.642368 Ba\n0.231497 0.191775 0.032619 Ba\n0.768503 0.808225 0.967381 Ba\n0.789355 0.349179 0.357632 Ba\n0.268503 0.191775 0.532619 Ba\n0.289355 0.650821 0.142368 Ba\n0.199589 0.202082 0.806426 La\n0.234705 0.775800 0.343097 La\n0.734705 0.224200 0.156903 La\n0.699589 0.797918 0.693574 La\n0.300411 0.202082 0.306426 La\n0.265295 0.775800 0.843097 La\n0.765295 0.224200 0.656903 La\n0.800411 0.797918 0.193574 La\n0.242310 0.438996 0.618964 I\n0.807834 0.035138 0.997294 I\n0.768732 0.453858 0.639887 I\n0.404922 0.279669 0.859323 I\n0.383278 0.908512 0.180804 I\n0.036558 0.889936 0.202962 I\n0.053127 0.361757 0.827672 I\n0.434881 0.739356 0.454812 I\n0.039620 0.736571 0.464027 I\n0.702295 0.929767 0.252531 I\n0.553127 0.638243 0.672328 I\n0.202295 0.070233 0.247469 I\n0.539620 0.263429 0.035973 I\n0.934881 0.260644 0.045188 I\n0.904922 0.720331 0.640677 I\n0.268732 0.546142 0.860113 I\n0.536558 0.110064 0.297038 I\n0.883278 0.091488 0.319196 I\n0.742310 0.561004 0.881036 I\n0.307834 0.964862 0.502706 I\n0.692166 0.035138 0.497294 I\n0.257690 0.438996 0.118964 I\n0.116722 0.908512 0.680804 I\n0.463442 0.889936 0.702962 I\n0.731268 0.453858 0.139887 I\n0.095078 0.279669 0.359323 I\n0.065119 0.739356 0.954812 I\n0.460380 0.736571 0.964027 I\n0.797705 0.929767 0.752531 I\n0.446873 0.361757 0.327672 I\n0.297705 0.070233 0.747469 I\n0.960380 0.263429 0.535973 I\n0.565119 0.260644 0.545188 I\n0.946873 0.638243 0.172328 I\n0.963442 0.110064 0.797038 I\n0.616722 0.091488 0.819196 I\n0.595078 0.720331 0.140677 I\n0.231268 0.546142 0.360113 I\n0.192166 0.964862 0.002706 I\n0.757690 0.561004 0.381036 I\n",
"nsites": 56,
"nelements": 3,
"elements": [
"Ba",
"La",
"I"
],
"chemical_system": "Ba-I-La",
"density": 4.47218126050545,
"density_atomic": 0.02069983395203294,
"volume": 2705.335710893479,
"volume_molar": 29.092700810812847,
"formula_full": "Ba8 La8 I40",
"formula_reduced": "BaLaI5",
"formula_anonymous": "ABC5",
"energy": -219.28216113,
"energy_per_atom": -3.9157528773214283,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -204.12216113,
"band_gap": 2.5826,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0016622,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:56.181000Z",
"spacegroup": 14
},
{
"id": "mp-16977",
"created_at": "2022-09-04T14:40:21.392842Z",
"structure_string": "Ti2 Mn4 P24\n1.0\n2.900230 8.025107 0.000000\n-2.900230 8.025107 0.000000\n0.000000 4.535138 9.637777\nTi Mn P\n2 4 24\ndirect\n0.696425 0.303575 0.750000 Ti\n0.303575 0.696425 0.250000 Ti\n0.627669 0.007217 0.546255 Mn\n0.992783 0.372331 0.953745 Mn\n0.007217 0.627669 0.046255 Mn\n0.372331 0.992783 0.453745 Mn\n0.595351 0.952477 0.074731 P\n0.047523 0.404649 0.425269 P\n0.404649 0.047523 0.925269 P\n0.952477 0.595351 0.574731 P\n0.585012 0.291131 0.166675 P\n0.708869 0.414988 0.333325 P\n0.979768 0.332271 0.757150 P\n0.667729 0.020232 0.742850 P\n0.020232 0.667729 0.242850 P\n0.332271 0.979768 0.257150 P\n0.016100 0.917857 0.927732 P\n0.082143 0.983900 0.572268 P\n0.983900 0.082143 0.072268 P\n0.917857 0.016100 0.427732 P\n0.333720 0.432303 0.506067 P\n0.567697 0.666280 0.993933 P\n0.666280 0.567697 0.493933 P\n0.432303 0.333720 0.006067 P\n0.994668 0.649364 0.835374 P\n0.350636 0.005332 0.664626 P\n0.005332 0.350636 0.164626 P\n0.649364 0.994668 0.335374 P\n0.291131 0.585012 0.666675 P\n0.414988 0.708869 0.833325 P\n",
"nsites": 30,
"nelements": 3,
"elements": [
"Ti",
"Mn",
"P"
],
"chemical_system": "Mn-P-Ti",
"density": 3.9191875794776965,
"density_atomic": 0.06686996771487264,
"volume": 448.63188999757307,
"volume_molar": 9.005747969967405,
"formula_full": "Ti2 Mn4 P24",
"formula_reduced": "Ti(MnP6)2",
"formula_anonymous": "AB2C12",
"energy": -194.15512048,
"energy_per_atom": -6.471837349333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -194.15512048,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.7737286,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:56.181000Z",
"spacegroup": 15
},
{
"id": "mp-549695",
"created_at": "2022-09-04T14:40:32.618781Z",
"structure_string": "Gd1 Bi2 Cl1 O4\n1.0\n3.921509 0.000000 0.000000\n0.000000 3.921509 0.000000\n0.000000 0.000000 9.058584\nGd Bi Cl O\n1 2 1 4\ndirect\n0.000000 0.000000 0.000000 Gd\n0.500000 0.500000 0.280368 Bi\n0.500000 0.500000 0.719632 Bi\n0.000000 0.000000 0.500000 Cl\n0.500000 0.000000 0.842674 O\n0.500000 0.000000 0.157326 O\n0.000000 0.500000 0.842674 O\n0.000000 0.500000 0.157326 O\n",
"nsites": 8,
"nelements": 4,
"elements": [
"Gd",
"Bi",
"Cl",
"O"
],
"chemical_system": "Bi-Cl-Gd-O",
"density": 8.042076734008294,
"density_atomic": 0.05742794013311635,
"volume": 139.30501392625655,
"volume_molar": 10.486430030470967,
"formula_full": "Gd1 Bi2 Cl1 O4",
"formula_reduced": "GdBi2ClO4",
"formula_anonymous": "ABC2D4",
"energy": -62.96682834,
"energy_per_atom": -7.8708535425,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -59.60482834,
"band_gap": 0.8529,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.0005426,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:56.180000Z",
"spacegroup": 123
}
]
}