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=11483",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=decomposes_to&page=11481",
"results": [
{
"id": "mp-1175161",
"created_at": "2022-09-04T14:47:03.070709Z",
"structure_string": "Li14 Mn8 Co2 O24\n1.0\n4.960710 -0.045747 -1.139365\n-1.859211 14.803594 -0.930315\n-0.253051 -0.152126 5.951579\nLi Mn Co O\n14 8 2 24\ndirect\n0.916726 0.416653 0.833274 Li\n0.416621 0.916697 0.833285 Li\n0.916707 0.416641 0.333349 Li\n0.416655 0.916696 0.333299 Li\n0.166649 0.166672 0.833360 Li\n0.666660 0.666677 0.833352 Li\n0.594232 0.090753 0.177198 Li\n0.094190 0.590754 0.177183 Li\n0.739134 0.242585 0.489491 Li\n0.239111 0.742591 0.489483 Li\n0.575942 0.088476 0.670738 Li\n0.075915 0.588462 0.670741 Li\n0.757422 0.244838 0.995930 Li\n0.257367 0.744854 0.995902 Li\n0.006041 0.003638 0.004256 Mn\n0.505829 0.503503 0.004150 Mn\n0.327364 0.329673 0.662399 Mn\n0.827518 0.829819 0.662547 Mn\n0.002191 0.003317 0.504074 Mn\n0.502067 0.503241 0.504037 Mn\n0.331251 0.330012 0.162639 Mn\n0.831228 0.830096 0.162736 Mn\n0.666647 0.666683 0.333317 Co\n0.166651 0.166668 0.333309 Co\n0.256245 0.033694 0.810568 O\n0.756175 0.533616 0.810572 O\n0.077093 0.299630 0.856126 O\n0.577003 0.799716 0.856103 O\n0.278463 0.046817 0.355253 O\n0.778500 0.546834 0.355286 O\n0.054916 0.286532 0.311425 O\n0.554766 0.786524 0.311395 O\n0.438002 0.213287 0.175071 O\n0.937916 0.713351 0.175109 O\n0.895341 0.120040 0.491632 O\n0.395341 0.620009 0.491567 O\n0.434009 0.212247 0.642699 O\n0.933753 0.712340 0.642501 O\n0.899345 0.121039 0.023969 O\n0.399523 0.620992 0.024145 O\n0.591232 0.376189 0.481785 O\n0.091158 0.876260 0.481783 O\n0.242224 0.457095 0.184853 O\n0.742189 0.957175 0.184859 O\n0.609553 0.378954 0.017625 O\n0.109480 0.879033 0.017607 O\n0.223834 0.454262 0.649017 O\n0.723819 0.954363 0.649001 O\n",
"nsites": 48,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 3.9988620766718523,
"density_atomic": 0.11130364125281123,
"volume": 431.25273764381586,
"volume_molar": 5.410551435888353,
"formula_full": "Li14 Mn8 Co2 O24",
"formula_reduced": "Li7Mn4CoO12",
"formula_anonymous": "AB4C7D12",
"energy": -332.20251263,
"energy_per_atom": -6.920885679791667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -299.09451263,
"band_gap": 0.7740999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 27.8692213,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:52.573000Z",
"spacegroup": 2
},
{
"id": "mp-1185707",
"created_at": "2022-09-04T14:47:03.123021Z",
"structure_string": "Mg16 Al12 Se1\n1.0\n5.273845 -7.376501 0.000000\n5.273845 7.376501 0.000000\n-5.043631 0.000000 7.535781\nMg Al Se\n16 12 1\ndirect\n0.000127 0.000127 0.346020 Mg\n0.971971 0.971971 0.971971 Mg\n0.688709 0.688709 0.289906 Mg\n0.411526 0.411526 0.706894 Mg\n0.598133 0.323874 0.002660 Mg\n0.706894 0.411526 0.411526 Mg\n0.323874 0.002660 0.598133 Mg\n0.346020 0.000127 0.000127 Mg\n0.688709 0.289906 0.688709 Mg\n0.002660 0.598133 0.323874 Mg\n0.598133 0.002660 0.323874 Mg\n0.289906 0.688709 0.688709 Mg\n0.000127 0.346020 0.000127 Mg\n0.002660 0.323874 0.598133 Mg\n0.411526 0.706894 0.411526 Mg\n0.323874 0.598133 0.002660 Mg\n0.188813 0.188813 0.809809 Al\n0.353490 0.353490 0.164195 Al\n0.824456 0.636812 0.012765 Al\n0.012765 0.824456 0.636812 Al\n0.353490 0.164195 0.353490 Al\n0.012765 0.636812 0.824456 Al\n0.188813 0.809809 0.188813 Al\n0.809809 0.188813 0.188813 Al\n0.636812 0.012765 0.824456 Al\n0.164195 0.353490 0.353490 Al\n0.824456 0.012765 0.636812 Al\n0.636812 0.824456 0.012765 Al\n0.628495 0.628495 0.628495 Se\n",
"nsites": 29,
"nelements": 3,
"elements": [
"Mg",
"Al",
"Se"
],
"chemical_system": "Al-Mg-Se",
"density": 2.2419657859744286,
"density_atomic": 0.04946089449172004,
"volume": 586.3217860901145,
"volume_molar": 12.175559746514757,
"formula_full": "Mg16 Al12 Se1",
"formula_reduced": "Mg16Al12Se",
"formula_anonymous": "AB12C16",
"energy": -75.30483265999999,
"energy_per_atom": -2.5967183675862064,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -74.83283266,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0204698,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:57.558000Z",
"spacegroup": 160
},
{
"id": "mp-1102438",
"created_at": "2022-09-04T14:47:03.131590Z",
"structure_string": "Sm4 Ru8\n1.0\n2.653126 -4.595349 0.000000\n2.653126 4.595349 0.000000\n0.000000 0.000000 9.120706\nSm Ru\n4 8\ndirect\n0.333333 0.666667 0.432321 Sm\n0.666667 0.333333 0.567679 Sm\n0.666667 0.333333 0.932321 Sm\n0.333333 0.666667 0.067679 Sm\n0.000000 0.000000 0.500000 Ru\n0.000000 0.000000 0.000000 Ru\n0.828964 0.171036 0.250000 Ru\n0.828964 0.657928 0.250000 Ru\n0.342072 0.171036 0.250000 Ru\n0.171036 0.828964 0.750000 Ru\n0.171036 0.342072 0.750000 Ru\n0.657928 0.828964 0.750000 Ru\n",
"nsites": 12,
"nelements": 2,
"elements": [
"Sm",
"Ru"
],
"chemical_system": "Ru-Sm",
"density": 10.527697123793727,
"density_atomic": 0.05395682891918502,
"volume": 222.40002313652002,
"volume_molar": 11.161035369628168,
"formula_full": "Sm4 Ru8",
"formula_reduced": "SmRu2",
"formula_anonymous": "AB2",
"energy": -95.71203466,
"energy_per_atom": -7.976002888333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -95.71203466,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0143054,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:51.306000Z",
"spacegroup": 194
},
{
"id": "mp-1177208",
"created_at": "2022-09-04T14:47:03.759399Z",
"structure_string": "Li8 V6 P16 O58\n1.0\n9.750169 0.000000 0.000000\n-4.841855 8.496300 0.000000\n-0.044473 -0.228016 14.238122\nLi V P O\n8 6 16 58\ndirect\n0.776647 0.082511 0.442301 Li\n0.672103 0.326887 0.104384 Li\n0.767562 0.682075 0.934243 Li\n0.089101 0.318015 0.565182 Li\n0.911136 0.682518 0.439521 Li\n0.232130 0.328941 0.059309 Li\n0.222967 0.916059 0.561787 Li\n0.002393 0.999523 0.994076 Li\n0.996516 0.432284 0.755306 V\n0.003366 0.571000 0.246919 V\n0.429656 0.429778 0.256244 V\n0.564227 0.567250 0.744991 V\n0.439554 0.005005 0.760310 V\n0.562711 0.992727 0.243117 V\n0.302364 0.084028 0.161427 P\n0.312458 0.222759 0.664519 P\n0.767399 0.087169 0.657032 P\n0.667377 0.339376 0.870413 P\n0.670154 0.332171 0.368095 P\n0.911571 0.218460 0.161324 P\n0.084909 0.320088 0.343766 P\n0.766523 0.676931 0.153139 P\n0.232809 0.319397 0.844806 P\n0.911600 0.678466 0.657675 P\n0.084690 0.782070 0.839234 P\n0.328901 0.668377 0.632687 P\n0.332424 0.659985 0.130131 P\n0.233001 0.915763 0.343835 P\n0.690117 0.775341 0.334615 P\n0.701766 0.918863 0.838725 P\n0.247901 0.990257 0.437002 O\n0.340013 0.079803 0.664114 O\n0.225194 0.245200 0.936661 O\n0.341114 0.260595 0.164774 O\n0.467508 0.090826 0.167929 O\n0.512721 0.190454 0.828578 O\n0.617426 0.096729 0.684173 O\n0.805548 0.998391 0.920847 O\n0.738344 0.078121 0.163269 O\n0.521857 0.338133 0.322542 O\n0.475109 0.377709 0.678567 O\n0.664743 0.182802 0.320464 O\n0.660714 0.340867 0.975530 O\n0.661841 0.323316 0.471885 O\n0.806791 0.326969 0.829799 O\n0.617342 0.515117 0.171155 O\n0.671238 0.491016 0.831465 O\n0.915553 0.252634 0.663744 O\n0.984031 0.200154 0.260485 O\n0.006342 0.250505 0.434617 O\n0.006320 0.204000 0.084191 O\n0.898422 0.369588 0.166643 O\n0.816993 0.483781 0.332010 O\n0.092953 0.350022 0.830409 O\n0.902410 0.519909 0.677797 O\n0.742414 0.654932 0.666242 O\n0.216419 0.201001 0.760726 O\n0.221971 0.227604 0.582092 O\n0.780972 0.773186 0.417155 O\n0.253635 0.340833 0.334989 O\n0.095080 0.478493 0.321872 O\n0.909863 0.649849 0.166882 O\n0.181325 0.517679 0.668031 O\n0.078774 0.623279 0.835043 O\n0.996773 0.808431 0.916555 O\n0.991495 0.749124 0.566863 O\n0.011565 0.801027 0.740084 O\n0.083690 0.750624 0.335492 O\n0.332582 0.511917 0.175082 O\n0.387960 0.474610 0.826196 O\n0.192254 0.669598 0.172309 O\n0.341517 0.651887 0.026643 O\n0.338065 0.677593 0.528669 O\n0.336944 0.818243 0.680262 O\n0.527665 0.621116 0.320526 O\n0.476809 0.660086 0.677467 O\n0.259946 0.918039 0.834885 O\n0.216461 0.017257 0.260701 O\n0.199015 0.000442 0.080240 O\n0.382534 0.905577 0.315358 O\n0.485038 0.811459 0.174036 O\n0.543280 0.924543 0.832476 O\n0.658258 0.742034 0.833555 O\n0.772153 0.750959 0.062035 O\n0.782723 0.794857 0.237720 O\n0.663075 0.919747 0.335267 O\n0.751941 0.009020 0.564687 O\n0.788152 0.987846 0.740259 O\n",
"nsites": 88,
"nelements": 4,
"elements": [
"Li",
"V",
"P",
"O"
],
"chemical_system": "Li-O-P-V",
"density": 2.5126099658500607,
"density_atomic": 0.07460844357025403,
"volume": 1179.4911646580053,
"volume_molar": 8.07166115766687,
"formula_full": "Li8 V6 P16 O58",
"formula_reduced": "Li4V3P8O29",
"formula_anonymous": "A3B4C8D29",
"energy": -669.7296432500001,
"energy_per_atom": -7.61056412784091,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -619.68364325,
"band_gap": 0.8543999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9982546,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:50.995000Z",
"spacegroup": 1
},
{
"id": "mp-1245485",
"created_at": "2022-09-04T14:47:03.906249Z",
"structure_string": "Mg4 Os2 N6\n1.0\n5.875248 -0.038841 0.000000\n-2.969977 5.145644 0.000000\n0.000000 0.000000 5.205942\nMg Os N\n4 2 6\ndirect\n0.326187 0.339309 0.480592 Mg\n0.673813 0.013122 0.480592 Mg\n0.673813 0.660691 0.980592 Mg\n0.326187 0.986878 0.980592 Mg\n0.000000 0.691646 0.491255 Os\n0.000000 0.308354 0.991255 Os\n0.314389 0.325656 0.888329 N\n0.685611 0.011266 0.888329 N\n0.685611 0.674344 0.388329 N\n0.314389 0.988734 0.388329 N\n0.000000 0.619920 0.858904 N\n0.000000 0.380080 0.358904 N\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Mg",
"Os",
"N"
],
"chemical_system": "Mg-N-Os",
"density": 5.949277052953252,
"density_atomic": 0.07653785748599456,
"volume": 156.78515696883525,
"volume_molar": 7.8681857028751745,
"formula_full": "Mg4 Os2 N6",
"formula_reduced": "Mg2OsN3",
"formula_anonymous": "AB2C3",
"energy": -83.79724283,
"energy_per_atom": -6.9831035691666665,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -81.63124283,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001274,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:52.639000Z",
"spacegroup": 36
},
{
"id": "mp-639774",
"created_at": "2022-09-04T14:47:03.918638Z",
"structure_string": "Sr1\n1.0\n3.851356 0.000000 0.000000\n0.000000 3.851356 0.000000\n0.000000 0.000000 3.851356\nSr\n1\ndirect\n0.000000 0.000000 0.000000 Sr\n",
"nsites": 1,
"nelements": 1,
"elements": [
"Sr"
],
"chemical_system": "Sr",
"density": 2.5468968300280372,
"density_atomic": 0.01750487470546341,
"volume": 57.126944169894124,
"volume_molar": 34.402649897976374,
"formula_full": "Sr1",
"formula_reduced": "Sr",
"formula_anonymous": "A",
"energy": -1.29243919,
"energy_per_atom": -1.29243919,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1.29243919,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0005104,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:54.881000Z",
"spacegroup": 221
},
{
"id": "mp-1183462",
"created_at": "2022-09-04T14:47:03.926654Z",
"structure_string": "Ca1 Au3\n1.0\n0.000000 3.474510 3.474510\n3.474510 0.000000 3.474510\n3.474510 3.474510 0.000000\nCa Au\n1 3\ndirect\n0.000000 0.000000 0.000000 Ca\n0.250000 0.250000 0.250000 Au\n0.750000 0.750000 0.750000 Au\n0.500000 0.500000 0.500000 Au\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Ca",
"Au"
],
"chemical_system": "Au-Ca",
"density": 12.489711865416401,
"density_atomic": 0.04768143286011363,
"volume": 83.8900964183497,
"volume_molar": 12.629949225031844,
"formula_full": "Ca1 Au3",
"formula_reduced": "CaAu3",
"formula_anonymous": "AB3",
"energy": -13.92438353,
"energy_per_atom": -3.4810958825,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -13.92438353,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0011582,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:57.621000Z",
"spacegroup": 225
},
{
"id": "mp-1517680",
"created_at": "2022-09-04T14:47:03.969598Z",
"structure_string": "K1 Nd1 Dy1 Sb1 O6\n1.0\n-0.000000 -4.173271 -4.173271\n4.173271 0.000000 -4.173271\n4.173271 -4.173271 0.000000\nK Nd Dy Sb O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 K\n0.750000 0.750000 0.750000 Nd\n-0.000000 0.000000 0.000000 Dy\n0.500000 0.500000 0.500000 Sb\n0.737566 0.262434 0.262434 O\n0.262434 0.737566 0.737566 O\n0.737566 0.262434 0.737566 O\n0.262434 0.737566 0.262434 O\n0.737566 0.737566 0.262434 O\n0.262434 0.262434 0.737566 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"K",
"Nd",
"Dy",
"Sb",
"O"
],
"chemical_system": "Dy-K-Nd-O-Sb",
"density": 6.43810093287107,
"density_atomic": 0.06879236528218738,
"volume": 145.36496832140952,
"volume_molar": 8.75408300804469,
"formula_full": "K1 Nd1 Dy1 Sb1 O6",
"formula_reduced": "KNdDySbO6",
"formula_anonymous": "ABCDE6",
"energy": -72.48438492,
"energy_per_atom": -7.248438492,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -68.36238492,
"band_gap": 3.1776,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:51.378000Z",
"spacegroup": 216
},
{
"id": "mp-1251151",
"created_at": "2022-09-04T14:47:03.970727Z",
"structure_string": "Ca4 Al2 Sn2 O10\n1.0\n5.697201 0.000000 0.000000\n-0.117624 6.088331 0.000000\n-2.673648 -3.039779 7.414496\nCa Al Sn O\n4 2 2 10\ndirect\n0.081370 0.654330 0.237164 Ca\n0.426602 0.924689 0.763446 Ca\n0.899774 0.334320 0.760461 Ca\n0.656528 0.073285 0.243284 Ca\n0.281489 0.331722 0.509897 Al\n0.776648 0.661659 0.494098 Al\n0.500521 0.501853 0.000034 Sn\n0.024897 0.001900 0.005261 Sn\n0.587766 0.411506 0.494436 O\n0.094560 0.577773 0.509875 O\n0.666841 0.709705 0.290335 O\n0.324661 0.282880 0.712112 O\n0.110223 0.068785 0.331599 O\n0.775700 0.925797 0.670256 O\n0.349446 0.799189 0.974359 O\n0.195395 0.369065 0.030327 O\n0.683067 0.222540 0.033988 O\n0.802289 0.644528 0.965559 O\n",
"nsites": 18,
"nelements": 4,
"elements": [
"Ca",
"Al",
"Sn",
"O"
],
"chemical_system": "Al-Ca-O-Sn",
"density": 3.949466100339343,
"density_atomic": 0.0699892069682359,
"volume": 257.18251112873975,
"volume_molar": 8.60438490570854,
"formula_full": "Ca4 Al2 Sn2 O10",
"formula_reduced": "Ca2AlSnO5",
"formula_anonymous": "ABC2D5",
"energy": -124.8956304,
"energy_per_atom": -6.938646133333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -118.0256304,
"band_gap": 1.6406,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0010344,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:56.250000Z",
"spacegroup": 1
},
{
"id": "mp-1223557",
"created_at": "2022-09-04T14:47:10.234740Z",
"structure_string": "K1 U2 Sb1 Se8\n1.0\n5.814919 4.107476 0.000000\n-5.814919 4.107476 0.000000\n0.000000 2.054231 7.475831\nK U Sb Se\n1 2 1 8\ndirect\n0.116176 0.116176 0.535487 K\n0.499703 0.999839 0.999562 U\n0.999839 0.499703 0.999562 U\n0.574967 0.574967 0.695143 Sb\n0.080570 0.797544 0.227997 Se\n0.797544 0.080570 0.227997 Se\n0.773766 0.773766 0.907658 Se\n0.270776 0.270776 0.909842 Se\n0.596352 0.294070 0.231600 Se\n0.294070 0.596352 0.231600 Se\n0.809582 0.323621 0.733515 Se\n0.323621 0.809582 0.733515 Se\n",
"nsites": 12,
"nelements": 4,
"elements": [
"K",
"U",
"Sb",
"Se"
],
"chemical_system": "K-Sb-Se-U",
"density": 5.898808555209358,
"density_atomic": 0.03360261462698386,
"volume": 357.1150677770074,
"volume_molar": 17.921643380583994,
"formula_full": "K1 U2 Sb1 Se8",
"formula_reduced": "KU2SbSe8",
"formula_anonymous": "ABC2D8",
"energy": -69.83749161,
"energy_per_atom": -5.8197909675,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -66.06149161,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0001439,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:57.300000Z",
"spacegroup": 8
},
{
"id": "mp-570348",
"created_at": "2022-09-04T14:47:03.069345Z",
"structure_string": "Sn4 H80 C24 N8 Cl24\n1.0\n12.389808 0.000000 0.000000\n0.000000 12.389808 0.000000\n0.000000 0.000000 12.389808\nSn H C N Cl\n4 80 24 8 24\ndirect\n0.000000 0.000000 0.000000 Sn\n0.500000 0.500000 0.000000 Sn\n0.500000 0.000000 0.500000 Sn\n0.000000 0.500000 0.500000 Sn\n0.632214 0.344624 0.361350 H\n0.428308 0.753493 0.300707 H\n0.155376 0.638650 0.132214 H\n0.300707 0.428308 0.753493 H\n0.071692 0.246507 0.800707 H\n0.844624 0.361350 0.867786 H\n0.863511 0.201045 0.237738 H\n0.344892 0.655108 0.155108 H\n0.071692 0.253493 0.300707 H\n0.132214 0.344624 0.138650 H\n0.155376 0.861350 0.632214 H\n0.361350 0.632214 0.344624 H\n0.928308 0.753493 0.199293 H\n0.753493 0.300707 0.428308 H\n0.844892 0.655108 0.344892 H\n0.863511 0.298955 0.737738 H\n0.361350 0.867786 0.844624 H\n0.655108 0.155108 0.344892 H\n0.701045 0.262262 0.136489 H\n0.638650 0.132214 0.155376 H\n0.636489 0.798955 0.737738 H\n0.199293 0.928308 0.753493 H\n0.753493 0.199293 0.928308 H\n0.237738 0.636489 0.701045 H\n0.155108 0.155108 0.155108 H\n0.762262 0.136489 0.798955 H\n0.344624 0.138650 0.132214 H\n0.737738 0.636489 0.798955 H\n0.136489 0.798955 0.762262 H\n0.367786 0.844624 0.138650 H\n0.363511 0.201045 0.262262 H\n0.262262 0.363511 0.201045 H\n0.737738 0.863511 0.298955 H\n0.363511 0.298955 0.762262 H\n0.428308 0.746507 0.800707 H\n0.253493 0.199293 0.571692 H\n0.136489 0.701045 0.262262 H\n0.201045 0.237738 0.863511 H\n0.699293 0.571692 0.246507 H\n0.655108 0.344892 0.844892 H\n0.867786 0.655376 0.861350 H\n0.201045 0.262262 0.363511 H\n0.132214 0.155376 0.638650 H\n0.746507 0.699293 0.928308 H\n0.844892 0.844892 0.844892 H\n0.861350 0.867786 0.655376 H\n0.199293 0.571692 0.253493 H\n0.262262 0.136489 0.701045 H\n0.138650 0.132214 0.344624 H\n0.636489 0.701045 0.237738 H\n0.253493 0.300707 0.071692 H\n0.138650 0.367786 0.844624 H\n0.638650 0.367786 0.655376 H\n0.246507 0.699293 0.571692 H\n0.298955 0.762262 0.363511 H\n0.155108 0.344892 0.655108 H\n0.655376 0.861350 0.867786 H\n0.701045 0.237738 0.636489 H\n0.928308 0.746507 0.699293 H\n0.571692 0.253493 0.199293 H\n0.746507 0.800707 0.428308 H\n0.300707 0.071692 0.253493 H\n0.344892 0.844892 0.655108 H\n0.367786 0.655376 0.638650 H\n0.632214 0.155376 0.861350 H\n0.798955 0.762262 0.136489 H\n0.571692 0.246507 0.699293 H\n0.655376 0.638650 0.367786 H\n0.699293 0.928308 0.746507 H\n0.246507 0.800707 0.071692 H\n0.800707 0.071692 0.246507 H\n0.844624 0.138650 0.367786 H\n0.237738 0.863511 0.201045 H\n0.298955 0.737738 0.863511 H\n0.798955 0.737738 0.636489 H\n0.344624 0.361350 0.632214 H\n0.800707 0.428308 0.746507 H\n0.867786 0.844624 0.361350 H\n0.762262 0.363511 0.298955 H\n0.861350 0.632214 0.155376 H\n0.350422 0.786844 0.811030 C\n0.213156 0.188970 0.649578 C\n0.188970 0.850422 0.713156 C\n0.649578 0.286844 0.688970 C\n0.688970 0.850422 0.786844 C\n0.811030 0.350422 0.786844 C\n0.311030 0.149578 0.213156 C\n0.649578 0.213156 0.188970 C\n0.213156 0.311030 0.149578 C\n0.811030 0.149578 0.286844 C\n0.286844 0.811030 0.149578 C\n0.149578 0.286844 0.811030 C\n0.713156 0.311030 0.350422 C\n0.350422 0.713156 0.311030 C\n0.850422 0.786844 0.688970 C\n0.850422 0.713156 0.188970 C\n0.713156 0.188970 0.850422 C\n0.188970 0.649578 0.213156 C\n0.311030 0.350422 0.713156 C\n0.786844 0.688970 0.850422 C\n0.149578 0.213156 0.311030 C\n0.688970 0.649578 0.286844 C\n0.286844 0.688970 0.649578 C\n0.786844 0.811030 0.350422 C\n0.203449 0.296551 0.703449 N\n0.796551 0.796551 0.796551 N\n0.296551 0.703449 0.203449 N\n0.703449 0.203449 0.296551 N\n0.703449 0.296551 0.796551 N\n0.203449 0.203449 0.203449 N\n0.796551 0.703449 0.296551 N\n0.296551 0.796551 0.703449 N\n0.525901 0.804084 0.533170 Cl\n0.695916 0.033170 0.525901 Cl\n0.804084 0.533170 0.525901 Cl\n0.974099 0.195916 0.033170 Cl\n0.033170 0.525901 0.695916 Cl\n0.195916 0.033170 0.974099 Cl\n0.304084 0.533170 0.974099 Cl\n0.533170 0.974099 0.304084 Cl\n0.804084 0.966830 0.025901 Cl\n0.966830 0.025901 0.804084 Cl\n0.304084 0.966830 0.474099 Cl\n0.195916 0.466830 0.474099 Cl\n0.525901 0.695916 0.033170 Cl\n0.466830 0.474099 0.195916 Cl\n0.695916 0.466830 0.025901 Cl\n0.033170 0.974099 0.195916 Cl\n0.025901 0.804084 0.966830 Cl\n0.025901 0.695916 0.466830 Cl\n0.474099 0.195916 0.466830 Cl\n0.466830 0.025901 0.695916 Cl\n0.966830 0.474099 0.304084 Cl\n0.974099 0.304084 0.533170 Cl\n0.533170 0.525901 0.804084 Cl\n0.474099 0.304084 0.966830 Cl\n",
"nsites": 140,
"nelements": 5,
"elements": [
"Sn",
"H",
"C",
"N",
"Cl"
],
"chemical_system": "C-Cl-H-N-Sn",
"density": 1.5773614431840264,
"density_atomic": 0.0736095743927742,
"volume": 1901.9264974006283,
"volume_molar": 8.181192201800256,
"formula_full": "Sn4 H80 C24 N8 Cl24",
"formula_reduced": "SnH20C6(NCl3)2",
"formula_anonymous": "AB2C6D6E20",
"energy": -692.2848521000001,
"energy_per_atom": -4.944891800714286,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -674.6608521,
"band_gap": 2.8789,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 7.8e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:50.894000Z",
"spacegroup": 205
},
{
"id": "mp-989535",
"created_at": "2022-09-04T14:47:03.085079Z",
"structure_string": "Cs2 Al1 In1 H6\n1.0\n0.000000 4.422041 4.422041\n4.422041 0.000000 4.422041\n4.422041 4.422041 0.000000\nCs Al In H\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Cs\n0.750000 0.750000 0.750000 Cs\n0.500000 0.500000 0.500000 Al\n0.000000 0.000000 0.000000 In\n0.296409 0.703591 0.703591 H\n0.296409 0.703591 0.296409 H\n0.703591 0.296409 0.703591 H\n0.703591 0.703591 0.296409 H\n0.296409 0.296409 0.703591 H\n0.703591 0.296409 0.296409 H\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Cs",
"Al",
"In",
"H"
],
"chemical_system": "Al-Cs-H-In",
"density": 3.9718452691834187,
"density_atomic": 0.05782314504155942,
"volume": 172.94112924526445,
"volume_molar": 10.414758235083351,
"formula_full": "Cs2 Al1 In1 H6",
"formula_reduced": "Cs2AlInH6",
"formula_anonymous": "ABC2D6",
"energy": -30.416657970000003,
"energy_per_atom": -3.0416657970000003,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -29.34265797,
"band_gap": 0.6107999999999998,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.001359,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:53.072000Z",
"spacegroup": 225
}
]
}