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=total_magnetization&page=43",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=total_magnetization&page=41",
"results": [
{
"id": "mp-23650",
"created_at": "2022-09-04T14:43:58.714550Z",
"structure_string": "Te8 Se8 S8 N16 Cl16\n1.0\n8.188066 0.000000 0.000000\n0.000000 8.816189 0.000000\n0.000000 0.000000 20.990266\nTe Se S N Cl\n8 8 8 16 16\ndirect\n0.925419 0.608007 0.907287 Te\n0.425419 0.391993 0.592713 Te\n0.574581 0.108007 0.092713 Te\n0.074581 0.891993 0.407287 Te\n0.074581 0.391993 0.092713 Te\n0.574581 0.608007 0.407287 Te\n0.425419 0.891993 0.907287 Te\n0.925419 0.108007 0.592713 Te\n0.826227 0.501160 0.798146 Se\n0.326227 0.498840 0.701854 Se\n0.673773 0.001160 0.201854 Se\n0.173773 0.998840 0.298146 Se\n0.173773 0.498840 0.201854 Se\n0.673773 0.501160 0.298146 Se\n0.326227 0.998840 0.798146 Se\n0.826227 0.001160 0.701854 Se\n0.954029 0.759453 0.618675 S\n0.454029 0.240547 0.881325 S\n0.545971 0.259453 0.381325 S\n0.045971 0.740547 0.118675 S\n0.045971 0.240547 0.381325 S\n0.545971 0.759453 0.118675 S\n0.454029 0.740547 0.618675 S\n0.954029 0.259453 0.881325 S\n0.005498 0.108558 0.428099 N\n0.627105 0.804360 0.183451 N\n0.127105 0.195640 0.316549 N\n0.127105 0.695640 0.183451 N\n0.627105 0.304360 0.316549 N\n0.372895 0.195640 0.816549 N\n0.872895 0.804360 0.683451 N\n0.994502 0.391442 0.928099 N\n0.494502 0.608558 0.571901 N\n0.505498 0.891442 0.071901 N\n0.872895 0.304360 0.816549 N\n0.372895 0.695640 0.683451 N\n0.505498 0.391442 0.428099 N\n0.494502 0.108558 0.928099 N\n0.994502 0.891442 0.571901 N\n0.005498 0.608558 0.071901 N\n0.743100 0.856542 0.851315 Cl\n0.256900 0.643458 0.351315 Cl\n0.756900 0.356542 0.148685 Cl\n0.243100 0.143458 0.648685 Cl\n0.669852 0.565683 0.965734 Cl\n0.743100 0.356542 0.648685 Cl\n0.243100 0.643458 0.851315 Cl\n0.669852 0.065683 0.534266 Cl\n0.169852 0.934317 0.965734 Cl\n0.830148 0.565683 0.465734 Cl\n0.330148 0.434317 0.034266 Cl\n0.330148 0.934317 0.465734 Cl\n0.830148 0.065683 0.034266 Cl\n0.169852 0.434317 0.534266 Cl\n0.756900 0.856542 0.351315 Cl\n0.256900 0.143458 0.148685 Cl\n",
"nsites": 56,
"nelements": 5,
"elements": [
"Te",
"Se",
"S",
"N",
"Cl"
],
"chemical_system": "Cl-N-S-Se-Te",
"density": 2.959305647266258,
"density_atomic": 0.036957948690901986,
"volume": 1515.2356119208973,
"volume_molar": 16.294575249200676,
"formula_full": "Te8 Se8 S8 N16 Cl16",
"formula_reduced": "TeSeS(NCl)2",
"formula_anonymous": "ABCD2E2",
"energy": -259.68787085,
"energy_per_atom": -4.637283408035715,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -244.08787085000003,
"band_gap": 2.0902,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:11.500000Z",
"spacegroup": 61
},
{
"id": "mp-1042144",
"created_at": "2022-09-04T14:42:54.879141Z",
"structure_string": "Zn4 Mo8 O16\n1.0\n5.528324 0.000000 0.000000\n0.000000 6.437395 0.000000\n0.000000 0.000000 10.463625\nZn Mo O\n4 8 16\ndirect\n0.862066 0.000000 0.500000 Zn\n0.137934 0.500000 0.000000 Zn\n0.549426 0.000000 0.000000 Zn\n0.450574 0.500000 0.500000 Zn\n0.516584 0.500000 0.229537 Mo\n0.516584 0.500000 0.770463 Mo\n0.483416 0.000000 0.270463 Mo\n0.483416 0.000000 0.729537 Mo\n0.000000 0.250000 0.250000 Mo\n0.000000 0.750000 0.750000 Mo\n0.000000 0.750000 0.250000 Mo\n0.000000 0.250000 0.750000 Mo\n0.872532 0.500000 0.136128 O\n0.872532 0.500000 0.863872 O\n0.127468 0.000000 0.363872 O\n0.127468 0.000000 0.636128 O\n0.202524 0.500000 0.348053 O\n0.202524 0.500000 0.651947 O\n0.797476 0.000000 0.151947 O\n0.797476 0.000000 0.848053 O\n0.664722 0.256992 0.362000 O\n0.664722 0.743008 0.638000 O\n0.335278 0.756992 0.138000 O\n0.335278 0.243008 0.862000 O\n0.335278 0.243008 0.138000 O\n0.335278 0.756992 0.862000 O\n0.664722 0.743008 0.362000 O\n0.664722 0.256992 0.638000 O\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Zn",
"Mo",
"O"
],
"chemical_system": "Mo-O-Zn",
"density": 5.730808394371775,
"density_atomic": 0.07519210070384529,
"volume": 372.37954170587625,
"volume_molar": 8.00900720106099,
"formula_full": "Zn4 Mo8 O16",
"formula_reduced": "Zn(MoO2)2",
"formula_anonymous": "AB2C4",
"energy": -216.35177259,
"energy_per_atom": -7.726849021071429,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -179.74377259,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:55.019000Z",
"spacegroup": 59
},
{
"id": "mp-1112054",
"created_at": "2022-09-04T14:44:23.039899Z",
"structure_string": "Cs1 K2 As1 Cl6\n1.0\n0.000000 5.728671 5.728671\n5.728671 0.000000 5.728671\n5.728671 5.728671 0.000000\nCs K As Cl\n1 2 1 6\ndirect\n0.500000 0.500000 0.500000 Cs\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.000000 0.000000 0.000000 As\n0.780964 0.219036 0.219036 Cl\n0.219036 0.219036 0.780964 Cl\n0.219036 0.780964 0.780964 Cl\n0.219036 0.780964 0.219036 Cl\n0.780964 0.219036 0.780964 Cl\n0.780964 0.780964 0.219036 Cl\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Cs",
"K",
"As",
"Cl"
],
"chemical_system": "As-Cl-Cs-K",
"density": 2.202587130953288,
"density_atomic": 0.026595512311469546,
"volume": 376.003285174071,
"volume_molar": 22.643447095406767,
"formula_full": "Cs1 K2 As1 Cl6",
"formula_reduced": "CsK2AsCl6",
"formula_anonymous": "ABC2D6",
"energy": -36.0523576,
"energy_per_atom": -3.6052357600000002,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -32.3683576,
"band_gap": 3.4978,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:26.658000Z",
"spacegroup": 225
},
{
"id": "mp-557915",
"created_at": "2022-09-04T14:42:59.768122Z",
"structure_string": "Al6 P6 O24\n1.0\n2.627038 8.392037 0.000000\n-2.627038 8.392037 0.000000\n0.000000 0.323213 13.859685\nAl P O\n6 6 24\ndirect\n0.599662 0.496872 0.769234 Al\n0.901969 0.761213 0.914990 Al\n0.238787 0.098031 0.085010 Al\n0.503128 0.400338 0.230766 Al\n0.263606 0.033692 0.461182 Al\n0.966308 0.736394 0.538818 Al\n0.716967 0.574369 0.960403 P\n0.778611 0.549989 0.586834 P\n0.997218 0.893672 0.733039 P\n0.106328 0.002782 0.266961 P\n0.425631 0.283033 0.039597 P\n0.450011 0.221389 0.413166 P\n0.802218 0.249267 0.254237 O\n0.713068 0.546689 0.689379 O\n0.251132 0.772802 0.759405 O\n0.687496 0.472761 0.886650 O\n0.228237 0.029265 0.201986 O\n0.175749 0.554887 0.991143 O\n0.970735 0.771763 0.798014 O\n0.168193 0.985668 0.372647 O\n0.344154 0.144476 0.407977 O\n0.453311 0.286932 0.310621 O\n0.527239 0.312504 0.113350 O\n0.536820 0.728885 0.520665 O\n0.010969 0.265009 0.546940 O\n0.445113 0.824251 0.008857 O\n0.271115 0.463180 0.479335 O\n0.750733 0.197782 0.745763 O\n0.734991 0.989031 0.453060 O\n0.916366 0.359667 0.038186 O\n0.815842 0.639493 0.908263 O\n0.640333 0.083634 0.961814 O\n0.227197 0.748868 0.240595 O\n0.855524 0.655846 0.592023 O\n0.360507 0.184158 0.091737 O\n0.014332 0.831807 0.627353 O\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Al",
"P",
"O"
],
"chemical_system": "Al-O-P",
"density": 1.988270101057863,
"density_atomic": 0.05890950865144593,
"volume": 611.1067775663137,
"volume_molar": 10.2226973163732,
"formula_full": "Al6 P6 O24",
"formula_reduced": "AlPO4",
"formula_anonymous": "ABC4",
"energy": -285.79031994,
"energy_per_atom": -7.938619998333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -269.30231994,
"band_gap": 5.4597,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:14.933000Z",
"spacegroup": 5
},
{
"id": "mp-1211621",
"created_at": "2022-09-04T14:43:36.377122Z",
"structure_string": "Li8 Zn8 P16 H8 O56\n1.0\n5.099307 0.000000 0.000000\n0.000000 13.592921 0.000000\n0.000000 0.000000 16.278624\nLi Zn P H O\n8 8 16 8 56\ndirect\n0.704435 0.240781 0.848119 Li\n0.295565 0.759219 0.348119 Li\n0.295565 0.740781 0.848119 Li\n0.704435 0.259219 0.348119 Li\n0.083481 0.552760 0.586414 Li\n0.916519 0.447240 0.086414 Li\n0.916519 0.052760 0.586414 Li\n0.083481 0.947240 0.086414 Li\n0.081266 0.553499 0.922603 Zn\n0.918734 0.446501 0.422603 Zn\n0.918734 0.053499 0.922603 Zn\n0.081266 0.946501 0.422603 Zn\n0.687836 0.240593 0.665848 Zn\n0.312164 0.759407 0.165848 Zn\n0.312164 0.740593 0.665848 Zn\n0.687836 0.259407 0.165848 Zn\n0.415598 0.350369 0.513864 P\n0.584402 0.649631 0.013864 P\n0.584402 0.850369 0.513864 P\n0.415598 0.149631 0.013864 P\n0.024019 0.564207 0.257366 P\n0.975981 0.435793 0.757366 P\n0.975981 0.064207 0.257366 P\n0.024019 0.935793 0.757366 P\n0.411404 0.140032 0.501120 P\n0.588596 0.859968 0.001120 P\n0.588596 0.640032 0.501120 P\n0.411404 0.359968 0.001120 P\n0.179963 0.141696 0.754370 P\n0.820037 0.858304 0.254370 P\n0.820037 0.641696 0.754370 P\n0.179963 0.358304 0.254370 P\n0.291398 0.406926 0.658675 H\n0.708602 0.593074 0.158675 H\n0.708602 0.906926 0.658675 H\n0.291398 0.093074 0.158675 H\n0.430848 0.399258 0.873166 H\n0.569152 0.600742 0.373166 H\n0.569152 0.899258 0.873166 H\n0.430848 0.100742 0.373166 H\n0.147143 0.452138 0.833206 O\n0.852857 0.547862 0.333206 O\n0.852857 0.952138 0.833206 O\n0.147143 0.047862 0.333206 O\n0.171596 0.839562 0.756450 O\n0.828404 0.160438 0.256450 O\n0.828404 0.339562 0.756450 O\n0.171596 0.660438 0.256450 O\n0.509327 0.351548 0.604362 O\n0.490673 0.648452 0.104362 O\n0.490673 0.851548 0.604362 O\n0.509327 0.148452 0.104362 O\n0.026626 0.157867 0.833809 O\n0.973374 0.842133 0.333809 O\n0.973374 0.657867 0.833809 O\n0.026626 0.342133 0.333809 O\n0.635542 0.149945 0.950095 O\n0.364458 0.850055 0.450095 O\n0.364458 0.649945 0.950095 O\n0.635542 0.350055 0.450095 O\n0.026291 0.163713 0.675263 O\n0.973709 0.836287 0.175263 O\n0.973709 0.663713 0.675263 O\n0.026291 0.336287 0.175263 O\n0.553143 0.367126 0.913446 O\n0.446857 0.632874 0.413446 O\n0.446857 0.867126 0.913446 O\n0.553143 0.132874 0.413446 O\n0.264295 0.245187 0.500183 O\n0.735705 0.754813 0.000183 O\n0.735705 0.745187 0.500183 O\n0.264295 0.254813 0.000183 O\n0.209883 0.430280 0.501952 O\n0.790117 0.569720 0.001952 O\n0.790117 0.930280 0.501952 O\n0.209883 0.069720 0.001952 O\n0.142339 0.452446 0.676440 O\n0.857661 0.547554 0.176440 O\n0.857661 0.952446 0.676440 O\n0.142339 0.047554 0.176440 O\n0.238352 0.021967 0.750639 O\n0.761648 0.978033 0.250639 O\n0.761648 0.521967 0.750639 O\n0.238352 0.478033 0.250639 O\n0.451703 0.189356 0.756252 O\n0.548297 0.810644 0.256252 O\n0.548297 0.689356 0.756252 O\n0.451703 0.310644 0.256252 O\n0.203535 0.061095 0.507431 O\n0.796465 0.938905 0.007431 O\n0.796465 0.561095 0.507431 O\n0.203535 0.438905 0.007431 O\n0.621587 0.142680 0.566718 O\n0.378413 0.857320 0.066718 O\n0.378413 0.642680 0.566718 O\n0.621587 0.357320 0.066718 O\n",
"nsites": 96,
"nelements": 5,
"elements": [
"Li",
"Zn",
"P",
"H",
"O"
],
"chemical_system": "H-Li-O-P-Zn",
"density": 2.911546808224983,
"density_atomic": 0.08508041292268781,
"volume": 1128.344312188926,
"volume_molar": 7.078175285153225,
"formula_full": "Li8 Zn8 P16 H8 O56",
"formula_reduced": "LiZnP2HO7",
"formula_anonymous": "ABCD2E7",
"energy": -648.58637062,
"energy_per_atom": -6.756108027291667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -610.11437062,
"band_gap": 4.4957,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:14.705000Z",
"spacegroup": 29
},
{
"id": "mp-1196398",
"created_at": "2022-09-04T14:43:58.820931Z",
"structure_string": "Si12 Sb4 H72 C24 O6\n1.0\n10.318888 0.000000 0.000000\n-5.042610 9.009848 0.000000\n-0.073954 -0.928600 17.370466\nSi Sb H C O\n12 4 72 24 6\ndirect\n0.566405 0.260703 0.856579 Si\n0.433595 0.739297 0.143421 Si\n0.125300 0.973844 0.834716 Si\n0.874700 0.026156 0.165284 Si\n0.278897 0.412989 0.822202 Si\n0.721103 0.587011 0.177798 Si\n0.567047 0.170807 0.675315 Si\n0.432953 0.829193 0.324685 Si\n0.130436 0.980197 0.649034 Si\n0.869564 0.019803 0.350966 Si\n0.379142 0.417467 0.645977 Si\n0.620858 0.582533 0.354023 Si\n0.311602 0.226254 0.906734 Sb\n0.688398 0.773746 0.093266 Sb\n0.369473 0.177380 0.584016 Sb\n0.630527 0.822620 0.415984 Sb\n0.799296 0.444987 0.928711 H\n0.200704 0.555013 0.071289 H\n0.776035 0.516037 0.841670 H\n0.223965 0.483963 0.158330 H\n0.673760 0.515408 0.924127 H\n0.326240 0.484592 0.075873 H\n0.527584 0.005386 0.873524 H\n0.472416 0.994614 0.126476 H\n0.718826 0.141009 0.880577 H\n0.281174 0.858991 0.119423 H\n0.603255 0.118763 0.960166 H\n0.396745 0.881237 0.039834 H\n0.089625 0.718786 0.842663 H\n0.910375 0.281214 0.157337 H\n0.260058 0.849691 0.890431 H\n0.739942 0.150309 0.109569 H\n0.088513 0.797368 0.935686 H\n0.911487 0.202632 0.064314 H\n0.914017 0.029033 0.834648 H\n0.085983 0.970967 0.165352 H\n0.856308 0.841763 0.803749 H\n0.143692 0.158237 0.196251 H\n0.888496 0.896637 0.903728 H\n0.111504 0.103363 0.096272 H\n0.387719 0.649250 0.904482 H\n0.612281 0.350750 0.095518 H\n0.530530 0.619824 0.865442 H\n0.469470 0.380176 0.134558 H\n0.433792 0.682181 0.805823 H\n0.566208 0.317819 0.194177 H\n0.079206 0.434173 0.892835 H\n0.920794 0.565827 0.107165 H\n0.067968 0.456767 0.792598 H\n0.932032 0.543233 0.207402 H\n0.999334 0.275983 0.827101 H\n0.000666 0.724017 0.172899 H\n0.778556 0.393271 0.619917 H\n0.221444 0.606729 0.380083 H\n0.841512 0.293441 0.675977 H\n0.158488 0.706559 0.324023 H\n0.766342 0.225208 0.580972 H\n0.233658 0.774792 0.419028 H\n0.513678 0.920412 0.624255 H\n0.486322 0.079588 0.375745 H\n0.617311 0.970226 0.713181 H\n0.382689 0.029774 0.286819 H\n0.422708 0.909107 0.713149 H\n0.577292 0.090893 0.286851 H\n0.162530 0.765040 0.600702 H\n0.837470 0.234960 0.399298 H\n0.980175 0.705724 0.634146 H\n0.019825 0.294276 0.365854 H\n0.030690 0.782135 0.542200 H\n0.969310 0.217865 0.457800 H\n0.963909 0.041481 0.573330 H\n0.036091 0.958519 0.426670 H\n0.873151 0.941492 0.655034 H\n0.126849 0.058508 0.344966 H\n0.007998 0.134266 0.666655 H\n0.992002 0.865734 0.333345 H\n0.167143 0.390120 0.562118 H\n0.832857 0.609880 0.437882 H\n0.258539 0.565028 0.614659 H\n0.741461 0.434972 0.385341 H\n0.340682 0.533876 0.531256 H\n0.659318 0.466124 0.468744 H\n0.641418 0.572127 0.607344 H\n0.358582 0.427873 0.392656 H\n0.583279 0.678661 0.665851 H\n0.416721 0.321339 0.334149 H\n0.630439 0.552542 0.709084 H\n0.369561 0.447458 0.290916 H\n0.717187 0.452300 0.891214 C\n0.282813 0.547700 0.108786 C\n0.606752 0.117694 0.897079 C\n0.393248 0.882306 0.102921 C\n0.143737 0.821215 0.880180 C\n0.856263 0.178785 0.119820 C\n0.927734 0.932448 0.845870 C\n0.072266 0.067552 0.154130 C\n0.421337 0.609310 0.852883 C\n0.578663 0.390690 0.147117 C\n0.088321 0.392187 0.835099 C\n0.911679 0.607813 0.164901 C\n0.755796 0.281460 0.633737 C\n0.244204 0.718540 0.366263 C\n0.525622 0.973284 0.682155 C\n0.474378 0.026716 0.317845 C\n0.071272 0.791068 0.601812 C\n0.928728 0.208932 0.398188 C\n0.979520 0.029215 0.634572 C\n0.020480 0.970785 0.365428 C\n0.276452 0.481432 0.581915 C\n0.723548 0.518568 0.418085 C\n0.577854 0.569702 0.658272 C\n0.422146 0.430298 0.341728 C\n0.573332 0.247042 0.762008 O\n0.426668 0.752958 0.237992 O\n0.157567 0.969468 0.741789 O\n0.842433 0.030532 0.258211 O\n0.296444 0.384873 0.729644 O\n0.703556 0.615127 0.270356 O\n",
"nsites": 118,
"nelements": 5,
"elements": [
"Si",
"Sb",
"H",
"C",
"O"
],
"chemical_system": "C-H-O-Sb-Si",
"density": 1.3170413139159558,
"density_atomic": 0.0730668146736764,
"volume": 1614.9602323161293,
"volume_molar": 8.241964271872908,
"formula_full": "Si12 Sb4 H72 C24 O6",
"formula_reduced": "Si6Sb2H36(C4O)3",
"formula_anonymous": "A2B3C6D12E36",
"energy": -625.2863193,
"energy_per_atom": -5.299036604237288,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -620.3963193,
"band_gap": 3.3746,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:21.340000Z",
"spacegroup": 2
},
{
"id": "mp-1185953",
"created_at": "2022-09-04T14:42:54.460862Z",
"structure_string": "Mg2 S4\n1.0\n1.987242 -3.443675 0.000000\n1.987242 3.443675 0.000000\n0.000000 0.000000 9.133809\nMg S\n2 4\ndirect\n0.524767 0.475233 0.277634 Mg\n0.475233 0.524767 0.777634 Mg\n0.852978 0.147022 0.141684 S\n0.185524 0.814476 0.413939 S\n0.147022 0.852978 0.641684 S\n0.814476 0.185524 0.913939 S\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Mg",
"S"
],
"chemical_system": "Mg-S",
"density": 2.349353868781681,
"density_atomic": 0.047995046184462535,
"volume": 125.01290189282875,
"volume_molar": 12.547421533578088,
"formula_full": "Mg2 S4",
"formula_reduced": "MgS2",
"formula_anonymous": "AB2",
"energy": -26.70767616,
"energy_per_atom": -4.45127936,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -24.695676160000005,
"band_gap": 1.0118,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:52.238000Z",
"spacegroup": 36
},
{
"id": "mp-1518907",
"created_at": "2022-09-04T14:42:58.129002Z",
"structure_string": "Ba2 Sr2 Dy2 Sb2 O12\n1.0\n5.962205 -0.010966 -0.008011\n-0.012427 5.961509 -0.008652\n-0.012796 -0.013614 8.427176\nBa Sr Dy Sb O\n2 2 2 2 12\ndirect\n0.504227 0.517489 0.249744 Ba\n0.495773 0.482511 0.750256 Ba\n0.996817 0.023157 0.250759 Sr\n0.003183 0.976843 0.749241 Sr\n0.000000 0.500000 -0.000000 Dy\n0.500000 0.000000 0.500000 Dy\n0.500000 0.000000 -0.000000 Sb\n0.000000 0.500000 0.500000 Sb\n0.234139 0.205775 0.968567 O\n0.258485 0.714812 0.527607 O\n0.765861 0.794225 0.031433 O\n0.741515 0.285188 0.472393 O\n0.287214 0.739884 0.971000 O\n0.203782 0.231549 0.529776 O\n0.712786 0.260116 0.029000 O\n0.796218 0.768451 0.470224 O\n0.436520 0.996235 0.235894 O\n0.048158 0.485141 0.263592 O\n0.563480 0.003765 0.764106 O\n0.951842 0.514859 0.736408 O\n",
"nsites": 20,
"nelements": 5,
"elements": [
"Ba",
"Sr",
"Dy",
"Sb",
"O"
],
"chemical_system": "Ba-Dy-O-Sb-Sr",
"density": 6.710252351238898,
"density_atomic": 0.06677107929044428,
"volume": 299.53087792699847,
"volume_molar": 9.019085544213809,
"formula_full": "Ba2 Sr2 Dy2 Sb2 O12",
"formula_reduced": "BaSrDySbO6",
"formula_anonymous": "ABCDE6",
"energy": -145.79423131,
"energy_per_atom": -7.289711565499999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -137.55023131,
"band_gap": 3.5497,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:59.218000Z",
"spacegroup": 2
},
{
"id": "mp-1034307",
"created_at": "2022-09-04T14:43:05.332729Z",
"structure_string": "Mg14 Cd1 Sn1 O16\n1.0\n8.736233 0.000000 -0.000000\n0.000000 8.736233 0.000000\n0.000000 0.000000 4.406441\nMg Cd Sn O\n14 1 1 16\ndirect\n0.000000 0.500000 0.000000 Mg\n0.500000 -0.000000 0.000000 Mg\n0.000000 0.258544 0.500000 Mg\n-0.000000 0.741456 0.500000 Mg\n0.500000 0.246033 0.500000 Mg\n0.500000 0.753967 0.500000 Mg\n0.258544 -0.000000 0.500000 Mg\n0.246033 0.500000 0.500000 Mg\n0.741456 -0.000000 0.500000 Mg\n0.753967 0.500000 0.500000 Mg\n0.252035 0.252035 0.000000 Mg\n0.252035 0.747965 0.000000 Mg\n0.747965 0.252035 -0.000000 Mg\n0.747965 0.747965 -0.000000 Mg\n0.500000 0.500000 0.000000 Cd\n0.000000 -0.000000 0.000000 Sn\n0.269687 -0.000000 0.000000 O\n0.237896 0.500000 -0.000000 O\n0.730313 -0.000000 -0.000000 O\n0.762104 0.500000 0.000000 O\n0.250209 0.250209 0.500000 O\n0.250209 0.749791 0.500000 O\n0.749791 0.250209 0.500000 O\n0.749791 0.749791 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 0.269687 -0.000000 O\n0.000000 0.730313 0.000000 O\n0.500000 0.237896 0.000000 O\n0.500000 0.762104 0.000000 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Mg",
"Cd",
"Sn",
"O"
],
"chemical_system": "Cd-Mg-O-Sn",
"density": 4.085248457382978,
"density_atomic": 0.09515105370629821,
"volume": 336.30736343471375,
"volume_molar": 6.32903212883851,
"formula_full": "Mg14 Cd1 Sn1 O16",
"formula_reduced": "Mg14CdSnO16",
"formula_anonymous": "ABC14D16",
"energy": -193.84835388,
"energy_per_atom": -6.05776105875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -182.85635388,
"band_gap": 4.5717,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:58.047000Z",
"spacegroup": 123
},
{
"id": "mp-1519867",
"created_at": "2022-09-04T14:43:24.220203Z",
"structure_string": "Na1 Pr1 Dy1 Sb1 O6\n1.0\n0.000000 -4.155954 -4.155954\n4.155954 0.000000 -4.155954\n4.155954 -4.155954 0.000000\nNa Pr Dy Sb O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Na\n0.750000 0.750000 0.750000 Pr\n0.000000 0.000000 0.000000 Dy\n0.500000 0.500000 0.500000 Sb\n0.737735 0.262265 0.262265 O\n0.262265 0.737735 0.737735 O\n0.737735 0.262265 0.737735 O\n0.262265 0.737735 0.262265 O\n0.737735 0.737735 0.262265 O\n0.262265 0.262265 0.737735 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"Na",
"Pr",
"Dy",
"Sb",
"O"
],
"chemical_system": "Dy-Na-O-Pr-Sb",
"density": 6.294026798403018,
"density_atomic": 0.06965588404845895,
"volume": 143.56288972002844,
"volume_molar": 8.645559298063684,
"formula_full": "Na1 Pr1 Dy1 Sb1 O6",
"formula_reduced": "NaPrDySbO6",
"formula_anonymous": "ABCDE6",
"energy": -72.55227039,
"energy_per_atom": -7.255227039,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -68.43027039,
"band_gap": 3.3035,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:15.734000Z",
"spacegroup": 216
},
{
"id": "mp-1234577",
"created_at": "2022-09-04T14:43:00.008099Z",
"structure_string": "Rb12 Mg1 Cl4 O4\n1.0\n7.567693 0.222223 0.375173\n0.242943 8.079206 0.151936\n0.569988 0.187384 12.078437\nRb Mg Cl O\n12 1 4 4\ndirect\n0.111060 0.448039 0.280332 Rb\n0.173587 0.202919 0.567527 Rb\n0.311778 0.279042 0.955770 Rb\n0.293812 0.729522 0.987490 Rb\n0.251779 0.699163 0.530568 Rb\n0.405178 0.985420 0.288011 Rb\n0.496829 0.961256 0.728692 Rb\n0.800241 0.299226 0.084380 Rb\n0.700353 0.267179 0.473429 Rb\n0.811426 0.776795 0.088442 Rb\n0.758536 0.762788 0.452446 Rb\n0.891292 0.519481 0.732990 Rb\n0.893335 0.046913 0.861214 Mg\n0.969498 0.041245 0.278291 Cl\n0.524171 0.567977 0.268184 Cl\n0.449629 0.540027 0.743957 Cl\n0.914283 0.917785 0.664063 Cl\n0.060807 0.517356 0.061989 O\n0.977120 0.483798 0.508315 O\n0.663054 0.038539 0.938273 O\n0.458899 0.998862 0.493733 O\n",
"nsites": 21,
"nelements": 4,
"elements": [
"Rb",
"Mg",
"Cl",
"O"
],
"chemical_system": "Cl-Mg-O-Rb",
"density": 2.8334091446429412,
"density_atomic": 0.028535391880007234,
"volume": 735.9282146292597,
"volume_molar": 21.104110941680446,
"formula_full": "Rb12 Mg1 Cl4 O4",
"formula_reduced": "Rb12Mg(ClO)4",
"formula_anonymous": "AB4C4D12",
"energy": -69.05772304,
"energy_per_atom": -3.288463001904762,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -66.30972304,
"band_gap": 0.7497,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:02.045000Z",
"spacegroup": 1
},
{
"id": "mp-1523291",
"created_at": "2022-09-04T14:45:17.983597Z",
"structure_string": "K1 La1 Sm1 Sb1 O6\n1.0\n0.000000 -4.241661 -4.241661\n4.241661 0.000000 -4.241661\n4.241661 -4.241661 0.000000\nK La Sm Sb O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 K\n0.750000 0.750000 0.750000 La\n0.500000 0.500000 0.500000 Sm\n-0.000000 -0.000000 -0.000000 Sb\n0.765604 0.234396 0.234396 O\n0.234396 0.765604 0.765604 O\n0.765604 0.234396 0.765604 O\n0.234396 0.765604 0.234396 O\n0.765604 0.765604 0.234396 O\n0.234396 0.234396 0.765604 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"K",
"La",
"Sm",
"Sb",
"O"
],
"chemical_system": "K-La-O-Sb-Sm",
"density": 5.941545814602756,
"density_atomic": 0.06551822694974212,
"volume": 152.62928295771533,
"volume_molar": 9.19155026069231,
"formula_full": "K1 La1 Sm1 Sb1 O6",
"formula_reduced": "KLaSmSbO6",
"formula_anonymous": "ABCDE6",
"energy": -72.76662844,
"energy_per_atom": -7.2766628440000005,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -68.64462844,
"band_gap": 2.1983,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:59.796000Z",
"spacegroup": 216
}
]
}