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=1723",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=decomposes_to&page=1721",
"results": [
{
"id": "mp-1176392",
"created_at": "2022-09-04T14:48:25.467967Z",
"structure_string": "Na8 Li4 Fe4 P4 C4 O28\n1.0\n6.722068 0.000000 0.000000\n0.035567 8.836336 0.000000\n0.026655 0.290431 10.262367\nNa Li Fe P C O\n8 4 4 4 4 28\ndirect\n0.746205 0.082914 0.880079 Na\n0.745007 0.083822 0.380623 Na\n0.001889 0.255890 0.628681 Na\n0.999155 0.262284 0.122317 Na\n0.500593 0.262367 0.125123 Na\n0.497183 0.744597 0.873317 Na\n0.495034 0.738561 0.377664 Na\n0.002611 0.739434 0.375763 Na\n0.530032 0.282380 0.615656 Li\n0.021773 0.724477 0.881302 Li\n0.248026 0.903476 0.625658 Li\n0.245095 0.900268 0.122975 Li\n0.254842 0.356828 0.882033 Fe\n0.251551 0.352368 0.396184 Fe\n0.752605 0.650438 0.617824 Fe\n0.752927 0.649818 0.106025 Fe\n0.753242 0.413818 0.849666 P\n0.750359 0.415503 0.359825 P\n0.251233 0.594558 0.651226 P\n0.250656 0.589384 0.142051 P\n0.242303 0.044345 0.865084 C\n0.248865 0.051393 0.360045 C\n0.740856 0.947584 0.634970 C\n0.750348 0.941866 0.135806 C\n0.723549 0.093119 0.642579 O\n0.751241 0.087034 0.145528 O\n0.249565 0.074680 0.988036 O\n0.243474 0.083235 0.483201 O\n0.259167 0.154294 0.777561 O\n0.253989 0.161458 0.272305 O\n0.937457 0.313572 0.883060 O\n0.569135 0.326641 0.902469 O\n0.938193 0.320095 0.398848 O\n0.566839 0.318852 0.406555 O\n0.734133 0.431714 0.697293 O\n0.270960 0.433869 0.593516 O\n0.745408 0.437321 0.208359 O\n0.248371 0.435356 0.074647 O\n0.771568 0.574402 0.906355 O\n0.232144 0.574959 0.802924 O\n0.748731 0.570896 0.423560 O\n0.244674 0.562603 0.292606 O\n0.432666 0.697298 0.617457 O\n0.068832 0.685140 0.599255 O\n0.437184 0.686237 0.104867 O\n0.069903 0.691006 0.097742 O\n0.753157 0.860990 0.739416 O\n0.752997 0.853596 0.239591 O\n0.747584 0.882838 0.522648 O\n0.747032 0.880164 0.022145 O\n0.219884 0.907028 0.825875 O\n0.249772 0.913230 0.321703 O\n",
"nsites": 52,
"nelements": 6,
"elements": [
"Na",
"Li",
"Fe",
"P",
"C",
"O"
],
"chemical_system": "C-Fe-Li-Na-O-P",
"density": 2.873902151673567,
"density_atomic": 0.0853062161907502,
"volume": 609.5687081434329,
"volume_molar": 7.059439544867521,
"formula_full": "Na8 Li4 Fe4 P4 C4 O28",
"formula_reduced": "Na2LiFePCO7",
"formula_anonymous": "ABCDE2F7",
"energy": -368.48348871,
"energy_per_atom": -7.086220936730769,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -340.22348871,
"band_gap": 1.4357,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 16.0002474,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:38.021000Z",
"spacegroup": 1
},
{
"id": "mp-768461",
"created_at": "2022-09-04T14:48:25.470068Z",
"structure_string": "Na10 Co4 P2 C8 O32\n1.0\n7.109308 7.000104 0.000000\n-7.109308 7.000104 0.000000\n0.000000 6.936532 7.006495\nNa Co P C O\n10 4 2 8 32\ndirect\n0.908762 0.654492 0.760058 Na\n0.654680 0.909156 0.676060 Na\n0.654492 0.908762 0.260058 Na\n0.909156 0.654680 0.176060 Na\n0.912955 0.087045 0.750000 Na\n0.087045 0.912955 0.250000 Na\n0.090844 0.345319 0.823940 Na\n0.345508 0.091238 0.739942 Na\n0.345320 0.090844 0.323940 Na\n0.091238 0.345508 0.239942 Na\n0.500000 0.000000 0.000000 Co\n0.500000 0.500000 0.000000 Co\n0.500000 0.500000 0.500000 Co\n0.000000 0.500000 0.500000 Co\n0.124264 0.875736 0.750000 P\n0.875736 0.124264 0.250000 P\n0.714707 0.285928 0.929414 C\n0.717552 0.646116 0.566548 C\n0.353884 0.282448 0.933452 C\n0.714072 0.285293 0.570586 C\n0.646116 0.717552 0.066548 C\n0.285928 0.714707 0.429414 C\n0.285293 0.714072 0.070586 C\n0.282448 0.353884 0.433452 C\n0.652101 0.861711 0.950044 O\n0.859180 0.398471 0.792070 O\n0.689705 0.649606 0.708821 O\n0.403296 0.685585 0.961862 O\n0.861711 0.652101 0.450044 O\n0.314983 0.943783 0.621554 O\n0.059915 0.938896 0.880006 O\n0.605962 0.646921 0.534706 O\n0.689594 0.140822 0.963063 O\n0.353079 0.394038 0.965294 O\n0.859178 0.310406 0.536937 O\n0.061104 0.940085 0.619994 O\n0.056217 0.685017 0.878446 O\n0.649606 0.689705 0.208821 O\n0.398471 0.859180 0.292070 O\n0.685585 0.403296 0.461862 O\n0.314415 0.596704 0.538138 O\n0.350394 0.310295 0.791179 O\n0.601529 0.140820 0.707930 O\n0.938896 0.059915 0.380006 O\n0.943783 0.314983 0.121554 O\n0.140822 0.689594 0.463063 O\n0.646921 0.605962 0.034706 O\n0.310406 0.859178 0.036937 O\n0.394038 0.353079 0.465294 O\n0.940085 0.061104 0.119994 O\n0.685017 0.056217 0.378446 O\n0.138289 0.347899 0.549956 O\n0.596704 0.314415 0.038138 O\n0.310295 0.350394 0.291179 O\n0.140820 0.601529 0.207930 O\n0.347899 0.138289 0.049956 O\n",
"nsites": 56,
"nelements": 5,
"elements": [
"Na",
"Co",
"P",
"C",
"O"
],
"chemical_system": "C-Co-Na-O-P",
"density": 2.7041378416824013,
"density_atomic": 0.08030182080234192,
"volume": 697.3689941332789,
"volume_molar": 7.499382579161107,
"formula_full": "Na10 Co4 P2 C8 O32",
"formula_reduced": "Na5Co2P(CO4)4",
"formula_anonymous": "AB2C4D5E16",
"energy": -390.18091675,
"energy_per_atom": -6.967516370535714,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -361.64491675,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.6733011,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:39.714000Z",
"spacegroup": 15
},
{
"id": "mp-1183901",
"created_at": "2022-09-04T14:48:25.474893Z",
"structure_string": "Cs2 U2 O5\n1.0\n4.377006 0.000000 0.000000\n0.000000 4.377006 0.000000\n0.000000 0.000000 9.770279\nCs U O\n2 2 5\ndirect\n0.000000 0.000000 0.000000 Cs\n0.000000 0.000000 0.500000 Cs\n0.500000 0.500000 0.274048 U\n0.500000 0.500000 0.725952 U\n0.500000 0.000000 0.243165 O\n0.500000 0.000000 0.756835 O\n0.500000 0.500000 0.500000 O\n0.000000 0.500000 0.243165 O\n0.000000 0.500000 0.756835 O\n",
"nsites": 9,
"nelements": 3,
"elements": [
"Cs",
"U",
"O"
],
"chemical_system": "Cs-O-U",
"density": 7.291027165892477,
"density_atomic": 0.04808186004051202,
"volume": 187.18077862247694,
"volume_molar": 12.52476662701061,
"formula_full": "Cs2 U2 O5",
"formula_reduced": "Cs2U2O5",
"formula_anonymous": "A2B2C5",
"energy": -75.57374155000002,
"energy_per_atom": -8.397082394444446,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -72.13874155,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9995414,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:09.518000Z",
"spacegroup": 123
},
{
"id": "mp-1343439",
"created_at": "2022-09-04T14:48:25.477839Z",
"structure_string": "Mg4 Bi2 W2 O12\n1.0\n5.606472 0.000000 0.000000\n0.000000 5.515203 0.000000\n0.000000 5.464099 8.118585\nMg Bi W O\n4 2 2 12\ndirect\n0.479508 0.212213 0.762880 Mg\n0.979508 0.787787 0.737120 Mg\n0.520492 0.787787 0.237120 Mg\n0.020492 0.212213 0.262880 Mg\n0.500000 0.000000 0.500000 Bi\n0.000000 0.000000 0.000000 Bi\n0.500000 0.500000 0.000000 W\n0.000000 0.500000 0.500000 W\n0.188199 0.461308 0.908826 O\n0.688199 0.538692 0.591174 O\n0.811801 0.538692 0.091174 O\n0.311801 0.461308 0.408826 O\n0.365396 0.760967 0.057051 O\n0.865396 0.239033 0.442949 O\n0.634604 0.239033 0.942949 O\n0.134604 0.760967 0.557051 O\n0.124573 0.143092 0.725189 O\n0.624573 0.856908 0.774811 O\n0.375427 0.143092 0.225189 O\n0.875427 0.856908 0.274811 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Mg",
"Bi",
"W",
"O"
],
"chemical_system": "Bi-Mg-O-W",
"density": 7.109955965449297,
"density_atomic": 0.07967067447349864,
"volume": 251.03339631764666,
"volume_molar": 7.558792240428669,
"formula_full": "Mg4 Bi2 W2 O12",
"formula_reduced": "Mg2BiWO6",
"formula_anonymous": "ABC2D6",
"energy": -145.79920806,
"energy_per_atom": -7.289960403,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -128.67920806,
"band_gap": 1.9293,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0002822,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:35.464000Z",
"spacegroup": 14
},
{
"id": "mp-1284822",
"created_at": "2022-09-04T14:48:25.488541Z",
"structure_string": "Sr2 La2 Co2 O8\n1.0\n-3.852575 3.853642 -0.000083\n-3.845409 -3.846427 0.000118\n1.926301 -1.926054 6.464776\nSr La Co O\n2 2 2 8\ndirect\n0.144391 0.500055 0.288741 Sr\n0.355547 0.999996 0.711143 Sr\n0.642092 0.001181 0.281546 La\n0.858616 0.500824 0.718592 La\n0.006700 0.000161 0.013184 Co\n0.493149 0.500207 0.986473 Co\n0.820709 0.997742 0.641344 O\n0.679697 0.497283 0.359040 O\n0.336730 0.500806 0.671305 O\n0.162056 0.000793 0.328631 O\n0.236276 0.243199 0.993194 O\n0.757213 0.757182 0.994102 O\n0.264116 0.743163 0.007229 O\n0.742708 0.257408 0.005476 O\n",
"nsites": 14,
"nelements": 4,
"elements": [
"Sr",
"La",
"Co",
"O"
],
"chemical_system": "Co-La-O-Sr",
"density": 6.057312539678123,
"density_atomic": 0.07306949305287896,
"volume": 191.59842794952024,
"volume_molar": 8.241662160762349,
"formula_full": "Sr2 La2 Co2 O8",
"formula_reduced": "SrLaCoO4",
"formula_anonymous": "ABCD4",
"energy": -105.7718998,
"energy_per_atom": -7.5551357,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -96.9998998,
"band_gap": 0.3254999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.6e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:12.095000Z",
"spacegroup": 20
},
{
"id": "mp-23471",
"created_at": "2022-09-04T14:48:25.491964Z",
"structure_string": "K2 Ru1 Cl6\n1.0\n0.000000 4.951121 4.951121\n4.951121 0.000000 4.951121\n4.951121 4.951121 0.000000\nK Ru Cl\n2 1 6\ndirect\n0.250000 0.250000 0.250000 K\n0.750000 0.750000 0.750000 K\n0.000000 0.000000 0.000000 Ru\n0.762608 0.762608 0.237392 Cl\n0.762608 0.237392 0.762608 Cl\n0.237392 0.762608 0.237392 Cl\n0.237392 0.237392 0.762608 Cl\n0.237392 0.762608 0.762608 Cl\n0.762608 0.237392 0.237392 Cl\n",
"nsites": 9,
"nelements": 3,
"elements": [
"K",
"Ru",
"Cl"
],
"chemical_system": "Cl-K-Ru",
"density": 2.6814980562030235,
"density_atomic": 0.03707677003874993,
"volume": 242.73959114005504,
"volume_molar": 16.24235539855845,
"formula_full": "K2 Ru1 Cl6",
"formula_reduced": "K2RuCl6",
"formula_anonymous": "AB2C6",
"energy": -37.03163441,
"energy_per_atom": -4.114626045555556,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -33.34763441,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0000045,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:39.873000Z",
"spacegroup": 225
},
{
"id": "mp-1190797",
"created_at": "2022-09-04T14:48:25.493995Z",
"structure_string": "Na2 Gd6 Ge2 S14\n1.0\n5.013032 -8.682826 0.000000\n5.013032 8.682826 0.000000\n0.000000 0.000000 5.894748\nNa Gd Ge S\n2 6 2 14\ndirect\n0.000000 0.000000 0.466617 Na\n0.000000 0.000000 0.966617 Na\n0.773593 0.135923 0.754655 Gd\n0.362330 0.226407 0.754655 Gd\n0.864077 0.637670 0.754655 Gd\n0.226407 0.864077 0.254655 Gd\n0.637670 0.773593 0.254655 Gd\n0.135923 0.362330 0.254655 Gd\n0.666667 0.333333 0.334031 Ge\n0.333333 0.666667 0.834031 Ge\n0.666667 0.333333 0.958244 S\n0.333333 0.666667 0.458244 S\n0.738057 0.839190 0.711244 S\n0.101132 0.261943 0.711244 S\n0.160810 0.898868 0.711244 S\n0.261943 0.160810 0.211244 S\n0.898868 0.738057 0.211244 S\n0.839190 0.101132 0.211244 S\n0.579888 0.479464 0.494547 S\n0.899576 0.420112 0.494547 S\n0.520536 0.100424 0.494547 S\n0.420112 0.520536 0.994547 S\n0.100424 0.579888 0.994547 S\n0.479464 0.899576 0.994547 S\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Na",
"Gd",
"Ge",
"S"
],
"chemical_system": "Gd-Ge-Na-S",
"density": 5.124563115330948,
"density_atomic": 0.04676860621225778,
"volume": 513.1647475461807,
"volume_molar": 12.876459761637353,
"formula_full": "Na2 Gd6 Ge2 S14",
"formula_reduced": "NaGd3GeS7",
"formula_anonymous": "ABC3D7",
"energy": -197.66721228,
"energy_per_atom": -8.236133845,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -190.62521228,
"band_gap": 1.367,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 42.009203,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:38.768000Z",
"spacegroup": 173
},
{
"id": "mp-1025425",
"created_at": "2022-09-04T14:48:25.520860Z",
"structure_string": "Co6 H2\n1.0\n1.272736 -2.204443 0.000000\n1.272736 2.204443 0.000000\n0.000000 0.000000 12.285702\nCo H\n6 2\ndirect\n0.333333 0.666667 0.088898 Co\n0.666667 0.333333 0.588898 Co\n0.333333 0.666667 0.411102 Co\n0.666667 0.333333 0.911102 Co\n0.333333 0.666667 0.750000 Co\n0.666667 0.333333 0.250000 Co\n0.000000 0.000000 0.000000 H\n0.000000 0.000000 0.500000 H\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Co",
"H"
],
"chemical_system": "Co-H",
"density": 8.565684125847453,
"density_atomic": 0.11604403251072119,
"volume": 68.93934851204769,
"volume_molar": 5.189530758028098,
"formula_full": "Co6 H2",
"formula_reduced": "Co3H",
"formula_anonymous": "AB3",
"energy": -49.76474082,
"energy_per_atom": -6.2205926025,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -49.40674082,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.805881,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:15.546000Z",
"spacegroup": 194
},
{
"id": "mp-17807",
"created_at": "2022-09-04T14:48:25.499852Z",
"structure_string": "Li4 U4 Nb4 O24\n1.0\n6.495315 0.000000 0.000000\n0.000000 7.624484 0.000000\n0.000000 1.932208 10.247193\nLi U Nb O\n4 4 4 24\ndirect\n0.002396 0.179047 0.001827 Li\n0.497604 0.679047 0.001827 Li\n0.997604 0.820953 0.998173 Li\n0.502396 0.320953 0.998173 Li\n0.699066 0.579092 0.693237 U\n0.199066 0.920908 0.306763 U\n0.300934 0.420908 0.306763 U\n0.800934 0.079092 0.693237 U\n0.249129 0.819861 0.724185 Nb\n0.749129 0.680139 0.275815 Nb\n0.750871 0.180139 0.275815 Nb\n0.250871 0.319861 0.724185 Nb\n0.944857 0.784885 0.703422 O\n0.444857 0.715115 0.296578 O\n0.055143 0.215115 0.296578 O\n0.555143 0.284885 0.703422 O\n0.250066 0.775313 0.901234 O\n0.249934 0.275313 0.901234 O\n0.749934 0.224687 0.098766 O\n0.750066 0.724687 0.098766 O\n0.839942 0.033755 0.874585 O\n0.339942 0.466245 0.125415 O\n0.160058 0.966245 0.125415 O\n0.660058 0.533755 0.874585 O\n0.782470 0.124977 0.513277 O\n0.282470 0.375023 0.486723 O\n0.217530 0.875023 0.486723 O\n0.717530 0.624977 0.513277 O\n0.171741 0.079471 0.688209 O\n0.671741 0.420529 0.311791 O\n0.828259 0.920529 0.311791 O\n0.328259 0.579471 0.688209 O\n0.950561 0.370016 0.697156 O\n0.450561 0.129984 0.302844 O\n0.049439 0.629984 0.302844 O\n0.549439 0.870016 0.697156 O\n",
"nsites": 36,
"nelements": 4,
"elements": [
"Li",
"U",
"Nb",
"O"
],
"chemical_system": "Li-Nb-O-U",
"density": 5.678790043077705,
"density_atomic": 0.07093930179829203,
"volume": 507.476096992919,
"volume_molar": 8.489145801185474,
"formula_full": "Li4 U4 Nb4 O24",
"formula_reduced": "LiUNbO6",
"formula_anonymous": "ABCD6",
"energy": -327.7044062,
"energy_per_atom": -9.102900172222222,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -311.2164062,
"band_gap": 1.5923999999999998,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002931,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:13.451000Z",
"spacegroup": 14
},
{
"id": "mp-543079",
"created_at": "2022-09-04T14:48:25.502400Z",
"structure_string": "Rb10 Si4 Ni2 O16\n1.0\n5.190429 4.389132 0.000000\n-5.190429 4.389132 0.000000\n0.000000 2.030428 13.783192\nRb Si Ni O\n10 4 2 16\ndirect\n0.914931 0.568217 0.653065 Rb\n0.961651 0.253235 0.913906 Rb\n0.568217 0.914931 0.153065 Rb\n0.253235 0.961651 0.413906 Rb\n0.347964 0.652036 0.750000 Rb\n0.652036 0.347964 0.250000 Rb\n0.746765 0.038349 0.586094 Rb\n0.431783 0.085069 0.846935 Rb\n0.038349 0.746765 0.086094 Rb\n0.085069 0.431783 0.346935 Rb\n0.779922 0.716156 0.873624 Si\n0.716156 0.779922 0.373624 Si\n0.283844 0.220078 0.626376 Si\n0.220078 0.283844 0.126376 Si\n0.500000 0.500000 0.500000 Ni\n0.500000 0.500000 0.000000 Ni\n0.722076 0.846106 0.780705 O\n0.657814 0.762184 0.979551 O\n0.846106 0.722076 0.280705 O\n0.762184 0.657814 0.479551 O\n0.640713 0.475366 0.884338 O\n0.291870 0.985853 0.618656 O\n0.475366 0.640713 0.384338 O\n0.014147 0.708130 0.881344 O\n0.985853 0.291870 0.118656 O\n0.524634 0.359287 0.615662 O\n0.708130 0.014147 0.381344 O\n0.359287 0.524634 0.115662 O\n0.237816 0.342186 0.520449 O\n0.153894 0.277924 0.719295 O\n0.342186 0.237816 0.020449 O\n0.277924 0.153894 0.219295 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Rb",
"Si",
"Ni",
"O"
],
"chemical_system": "Ni-O-Rb-Si",
"density": 3.544221950712169,
"density_atomic": 0.05095517293947538,
"volume": 628.0029711214922,
"volume_molar": 11.818507155599505,
"formula_full": "Rb10 Si4 Ni2 O16",
"formula_reduced": "Rb5Si2NiO8",
"formula_anonymous": "AB2C5D8",
"energy": -194.42249914,
"energy_per_atom": -6.075703098125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -178.34849914,
"band_gap": 0.002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.00119,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:34.806000Z",
"spacegroup": 15
},
{
"id": "mp-2717",
"created_at": "2022-09-04T14:48:25.503817Z",
"structure_string": "Zr2 Ni7\n1.0\n4.115872 2.345614 0.000000\n-4.115872 2.345614 0.000000\n0.000000 1.739334 6.044204\nZr Ni\n2 7\ndirect\n0.607089 0.607089 0.228293 Zr\n0.392911 0.392911 0.771707 Zr\n0.000000 0.000000 0.500000 Ni\n0.292345 0.960625 0.156409 Ni\n0.039375 0.707655 0.843591 Ni\n0.707655 0.039375 0.843591 Ni\n0.960625 0.292345 0.156409 Ni\n0.500000 0.000000 0.500000 Ni\n0.000000 0.500000 0.500000 Ni\n",
"nsites": 9,
"nelements": 2,
"elements": [
"Zr",
"Ni"
],
"chemical_system": "Ni-Zr",
"density": 8.441842565039996,
"density_atomic": 0.07711786445987345,
"volume": 116.70447649238196,
"volume_molar": 7.809008719547058,
"formula_full": "Zr2 Ni7",
"formula_reduced": "Zr2Ni7",
"formula_anonymous": "A2B7",
"energy": -61.4021126,
"energy_per_atom": -6.822456955555555,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -61.4021126,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004994,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:12.104000Z",
"spacegroup": 12
},
{
"id": "mp-568270",
"created_at": "2022-09-04T14:48:25.506081Z",
"structure_string": "K6 Ti6 Cl18\n1.0\n6.315628 -10.938989 0.000000\n6.315628 10.938989 0.000000\n0.000000 0.000000 5.633525\nK Ti Cl\n6 6 18\ndirect\n0.662103 0.995970 0.676817 K\n0.004030 0.666133 0.676817 K\n0.337897 0.004030 0.176817 K\n0.666133 0.662103 0.176817 K\n0.333867 0.337897 0.676817 K\n0.995970 0.333867 0.176817 K\n0.000000 0.000000 0.512107 Ti\n0.666667 0.333333 0.855619 Ti\n0.666667 0.333333 0.407692 Ti\n0.000000 0.000000 0.012107 Ti\n0.333333 0.666667 0.355619 Ti\n0.333333 0.666667 0.907692 Ti\n0.516209 0.820074 0.132379 Cl\n0.483791 0.179926 0.632379 Cl\n0.839128 0.479038 0.130528 Cl\n0.303865 0.483791 0.132379 Cl\n0.639910 0.160872 0.130528 Cl\n0.180770 0.144647 0.262071 Cl\n0.160872 0.520962 0.630528 Cl\n0.855353 0.036122 0.262071 Cl\n0.144647 0.963878 0.762071 Cl\n0.963878 0.819230 0.262071 Cl\n0.819230 0.855353 0.762071 Cl\n0.820074 0.303865 0.632379 Cl\n0.036122 0.180770 0.762071 Cl\n0.179926 0.696135 0.132379 Cl\n0.696135 0.516209 0.632379 Cl\n0.360090 0.839128 0.630528 Cl\n0.479038 0.639910 0.630528 Cl\n0.520962 0.360090 0.130528 Cl\n",
"nsites": 30,
"nelements": 3,
"elements": [
"K",
"Ti",
"Cl"
],
"chemical_system": "Cl-K-Ti",
"density": 2.474473718315038,
"density_atomic": 0.03854049657431433,
"volume": 778.4020100040376,
"volume_molar": 15.62548824037081,
"formula_full": "K6 Ti6 Cl18",
"formula_reduced": "KTiCl3",
"formula_anonymous": "ABC3",
"energy": -147.68128439999998,
"energy_per_atom": -4.922709479999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -136.6292844,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.5345734,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:38.127000Z",
"spacegroup": 173
}
]
}