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=energy_above_hull&page=12113",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=energy_above_hull&page=12111",
"results": [
{
"id": "mp-1181242",
"created_at": "2022-09-04T14:43:49.957411Z",
"structure_string": "Np8 S4 O40\n1.0\n5.549786 0.000000 0.000000\n0.000000 13.761942 0.000000\n0.000000 0.435339 13.891725\nNp S O\n8 4 40\ndirect\n0.179292 0.334392 0.358949 Np\n0.179292 0.165608 0.641051 Np\n0.820708 0.665608 0.641051 Np\n0.820708 0.834392 0.358949 Np\n0.668273 0.342144 0.144998 Np\n0.668273 0.157856 0.855002 Np\n0.331727 0.657856 0.855002 Np\n0.331727 0.842144 0.144998 Np\n0.397648 0.114915 0.243666 S\n0.397648 0.385085 0.756334 S\n0.602352 0.885085 0.756334 S\n0.602352 0.614915 0.243666 S\n0.215648 0.065686 0.163590 O\n0.215648 0.434314 0.836410 O\n0.784352 0.934314 0.836410 O\n0.784352 0.565686 0.163590 O\n0.504651 0.038501 0.301691 O\n0.504651 0.461499 0.698309 O\n0.495349 0.961499 0.698309 O\n0.495349 0.538501 0.301691 O\n0.211983 0.173030 0.291798 O\n0.211983 0.326970 0.708202 O\n0.788017 0.826970 0.708202 O\n0.788017 0.673030 0.291798 O\n0.577735 0.174143 0.188716 O\n0.577735 0.325857 0.811284 O\n0.422265 0.825857 0.811284 O\n0.422265 0.674143 0.188716 O\n0.343040 0.354236 0.471917 O\n0.343040 0.145764 0.528083 O\n0.656960 0.645764 0.528083 O\n0.656960 0.854236 0.471917 O\n0.649220 0.495700 0.108232 O\n0.649220 0.004300 0.891768 O\n0.350780 0.504300 0.891768 O\n0.350780 0.995700 0.108232 O\n0.458304 0.345007 0.279427 O\n0.458304 0.154993 0.720573 O\n0.541696 0.654993 0.720573 O\n0.541696 0.845007 0.279427 O\n0.890954 0.319475 0.415927 O\n0.890954 0.180525 0.584073 O\n0.109046 0.680525 0.584073 O\n0.109046 0.819475 0.415927 O\n0.409355 0.334560 0.069110 O\n0.409355 0.165440 0.930890 O\n0.590645 0.665440 0.930890 O\n0.590645 0.834560 0.069110 O\n0.950699 0.353355 0.218199 O\n0.950699 0.146645 0.781801 O\n0.049301 0.646645 0.781801 O\n0.049301 0.853355 0.218199 O\n",
"nsites": 52,
"nelements": 3,
"elements": [
"Np",
"S",
"O"
],
"chemical_system": "Np-O-S",
"density": 4.169746493548809,
"density_atomic": 0.049010733920341366,
"volume": 1060.9920692988842,
"volume_molar": 12.287391512618374,
"formula_full": "Np8 S4 O40",
"formula_reduced": "Np2SO10",
"formula_anonymous": "AB2C10",
"energy": -417.1901114200001,
"energy_per_atom": -8.022886758076925,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -410.75011142,
"band_gap": 0.1243,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0018612,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:21.660000Z",
"spacegroup": 13
},
{
"id": "mp-1189358",
"created_at": "2022-09-04T14:43:49.958123Z",
"structure_string": "U1 Ge12 Pt4\n1.0\n-4.355882 4.355882 4.355882\n4.355882 -4.355882 4.355882\n4.355882 4.355882 -4.355882\nU Ge Pt\n1 12 4\ndirect\n0.000000 0.000000 0.000000 U\n0.351911 0.201457 0.849545 Ge\n0.648089 0.798543 0.150455 Ge\n0.648089 0.497634 0.849545 Ge\n0.351911 0.502366 0.150455 Ge\n0.201457 0.849545 0.351911 Ge\n0.798543 0.150455 0.648089 Ge\n0.497634 0.849545 0.648089 Ge\n0.502366 0.150455 0.351911 Ge\n0.849545 0.351911 0.201457 Ge\n0.150455 0.648089 0.798543 Ge\n0.849545 0.648089 0.497634 Ge\n0.150455 0.351911 0.502366 Ge\n0.000000 0.000000 0.500000 Pt\n0.500000 0.000000 0.000000 Pt\n0.000000 0.500000 0.000000 Pt\n0.500000 0.500000 0.500000 Pt\n",
"nsites": 17,
"nelements": 3,
"elements": [
"U",
"Ge",
"Pt"
],
"chemical_system": "Ge-Pt-U",
"density": 9.493643318081121,
"density_atomic": 0.05142337908309713,
"volume": 330.58893256565284,
"volume_molar": 11.710900503579467,
"formula_full": "U1 Ge12 Pt4",
"formula_reduced": "U(Ge3Pt)4",
"formula_anonymous": "AB4C12",
"energy": -95.47426278,
"energy_per_atom": -5.616133104705883,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -95.47426278,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.2286674,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:20.043000Z",
"spacegroup": 204
},
{
"id": "mp-862709",
"created_at": "2022-09-04T14:43:49.959430Z",
"structure_string": "Ce2 Ag6\n1.0\n3.279760 -5.680710 0.000000\n3.279760 5.680710 0.000000\n0.000000 0.000000 4.898380\nCe Ag\n2 6\ndirect\n0.333333 0.666667 0.750000 Ce\n0.666667 0.333333 0.250000 Ce\n0.150719 0.301438 0.250000 Ag\n0.698562 0.849281 0.250000 Ag\n0.150719 0.849281 0.250000 Ag\n0.849281 0.698562 0.750000 Ag\n0.301438 0.150719 0.750000 Ag\n0.849281 0.150719 0.750000 Ag\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Ce",
"Ag"
],
"chemical_system": "Ag-Ce",
"density": 8.43739399140082,
"density_atomic": 0.04382912838580233,
"volume": 182.52701558608814,
"volume_molar": 13.74004225452671,
"formula_full": "Ce2 Ag6",
"formula_reduced": "CeAg3",
"formula_anonymous": "AB3",
"energy": -29.48602782,
"energy_per_atom": -3.6857534775,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -29.48602782,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.4350777,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:18.292000Z",
"spacegroup": 194
},
{
"id": "mp-1195610",
"created_at": "2022-09-04T14:43:49.988064Z",
"structure_string": "Ca4 H52 I8 O26\n1.0\n0.000000 -8.503333 0.000000\n-8.331125 -4.251667 0.000000\n-1.773342 -4.251667 -17.060321\nCa H I O\n4 52 8 26\ndirect\n0.596476 0.368282 0.843715 Ca\n0.808472 0.131718 0.656285 Ca\n0.403524 0.631718 0.156285 Ca\n0.191528 0.868282 0.343715 Ca\n0.454872 0.199930 0.987787 H\n0.642589 0.300070 0.512213 H\n0.545128 0.800070 0.012213 H\n0.357411 0.699930 0.487787 H\n0.996954 0.166489 0.774962 H\n0.938405 0.333511 0.725038 H\n0.003046 0.833511 0.225038 H\n0.061595 0.666489 0.274962 H\n0.927329 0.257657 0.922078 H\n0.107064 0.242343 0.577922 H\n0.072671 0.742343 0.077922 H\n0.892936 0.757657 0.422078 H\n0.841323 0.446648 0.914702 H\n0.202673 0.053352 0.585298 H\n0.158677 0.553352 0.085298 H\n0.797327 0.946648 0.414702 H\n0.633354 0.664163 0.731547 H\n0.029064 0.835837 0.768453 H\n0.366646 0.335837 0.268453 H\n0.970936 0.164163 0.231547 H\n0.380004 0.700404 0.893449 H\n0.973856 0.799596 0.606551 H\n0.619996 0.299596 0.106551 H\n0.026144 0.200404 0.393449 H\n0.656458 0.114188 0.995606 H\n0.766253 0.385812 0.504394 H\n0.343542 0.885812 0.004394 H\n0.233747 0.614188 0.495606 H\n0.330738 0.604813 0.971414 H\n0.906965 0.895187 0.528586 H\n0.669262 0.395187 0.028586 H\n0.093035 0.104813 0.471414 H\n0.192637 0.479324 0.871100 H\n0.543060 0.020676 0.628900 H\n0.807363 0.520676 0.128900 H\n0.456940 0.979324 0.371100 H\n0.267184 0.297405 0.855865 H\n0.420454 0.202595 0.644135 H\n0.732816 0.702595 0.144135 H\n0.579546 0.797405 0.355865 H\n0.709789 0.647759 0.807769 H\n0.165317 0.852241 0.692231 H\n0.290211 0.352241 0.192231 H\n0.834683 0.147759 0.307769 H\n0.551947 0.500354 0.668379 H\n0.720679 0.999646 0.831621 H\n0.448053 0.499646 0.331621 H\n0.279321 0.000354 0.168379 H\n0.427694 0.415145 0.702386 H\n0.545225 0.084855 0.797614 H\n0.572306 0.584855 0.297614 H\n0.454775 0.915145 0.202386 H\n0.866417 0.715093 0.899095 I\n0.480605 0.784907 0.600905 I\n0.133583 0.284907 0.100905 I\n0.519395 0.215093 0.399095 I\n0.236887 0.034886 0.864793 I\n0.136566 0.465114 0.635207 I\n0.763113 0.965114 0.135207 I\n0.863434 0.534886 0.364793 I\n0.657936 0.599129 0.781976 O\n0.039041 0.900871 0.718024 O\n0.342064 0.400871 0.218024 O\n0.960959 0.099129 0.281976 O\n0.546869 0.405934 0.704257 O\n0.657060 0.094066 0.795743 O\n0.453131 0.594066 0.295743 O\n0.342940 0.905934 0.204257 O\n0.895433 0.250000 0.750000 O\n0.104567 0.750000 0.250000 O\n0.810345 0.353608 0.925517 O\n0.089471 0.146392 0.574483 O\n0.189655 0.646392 0.074483 O\n0.910529 0.853608 0.425517 O\n0.402613 0.591074 0.918299 O\n0.911986 0.908926 0.581701 O\n0.597387 0.408926 0.081701 O\n0.088014 0.091074 0.418299 O\n0.574947 0.183052 0.958794 O\n0.716794 0.316948 0.541206 O\n0.425053 0.816948 0.041206 O\n0.283206 0.683052 0.458794 O\n0.302305 0.385840 0.852445 O\n0.540590 0.114160 0.647555 O\n0.697695 0.614160 0.147555 O\n0.459410 0.885840 0.352445 O\n",
"nsites": 90,
"nelements": 4,
"elements": [
"Ca",
"H",
"I",
"O"
],
"chemical_system": "Ca-H-I-O",
"density": 2.2586885783007724,
"density_atomic": 0.07446676259085235,
"volume": 1208.592892569977,
"volume_molar": 8.087018356213289,
"formula_full": "Ca4 H52 I8 O26",
"formula_reduced": "Ca2H26I4O13",
"formula_anonymous": "A2B4C13D26",
"energy": -447.70438014,
"energy_per_atom": -4.974493112666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -426.81038014,
"band_gap": 3.8187,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.1709877,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:20.301000Z",
"spacegroup": 15
},
{
"id": "mp-1214960",
"created_at": "2022-09-04T14:43:50.000646Z",
"structure_string": "Al2 H10 Se4 O16\n1.0\n6.585437 0.000000 0.000000\n0.000000 7.487878 0.000000\n0.000000 5.249131 7.230061\nAl H Se O\n2 10 4 16\ndirect\n0.000000 0.000000 0.000000 Al\n0.500000 0.000000 0.500000 Al\n0.255102 0.685580 0.090783 H\n0.744898 0.314420 0.909217 H\n0.755102 0.314420 0.409217 H\n0.244898 0.685580 0.590783 H\n0.000000 0.500000 0.500000 H\n0.500000 0.500000 0.000000 H\n0.719105 0.306716 0.235382 H\n0.280895 0.693284 0.764618 H\n0.219105 0.693284 0.264618 H\n0.780895 0.306716 0.735382 H\n0.697924 0.745338 0.345590 Se\n0.302076 0.254662 0.654410 Se\n0.197924 0.254662 0.154410 Se\n0.802076 0.745338 0.845590 Se\n0.222767 0.784935 0.127395 O\n0.777233 0.215065 0.872605 O\n0.722767 0.215065 0.372605 O\n0.277233 0.784935 0.627395 O\n0.835672 0.778887 0.017972 O\n0.164328 0.221113 0.982028 O\n0.335672 0.221113 0.482028 O\n0.664328 0.778887 0.517972 O\n0.818376 0.482830 0.481148 O\n0.181624 0.517170 0.518852 O\n0.318376 0.517170 0.018852 O\n0.681624 0.482830 0.981148 O\n0.902639 0.917000 0.230668 O\n0.097361 0.083000 0.769332 O\n0.402639 0.083000 0.269332 O\n0.597361 0.917000 0.730668 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Al",
"H",
"Se",
"O"
],
"chemical_system": "Al-H-O-Se",
"density": 2.9616523468206233,
"density_atomic": 0.08975624133899673,
"volume": 356.5211680281986,
"volume_molar": 6.709439555579449,
"formula_full": "Al2 H10 Se4 O16",
"formula_reduced": "AlH5(SeO4)2",
"formula_anonymous": "AB2C5D8",
"energy": -185.77884871,
"energy_per_atom": -5.8055890221875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -174.78684871,
"band_gap": 4.4382,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.000729,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:21.178000Z",
"spacegroup": 14
},
{
"id": "mp-677250",
"created_at": "2022-09-04T14:43:50.005111Z",
"structure_string": "K8 Lu4 Zr4 P12 O48\n1.0\n10.435774 0.000000 0.000000\n0.000000 10.435774 0.000000\n0.000000 0.000000 10.435774\nK Lu Zr P O\n8 4 4 12 48\ndirect\n0.066945 0.433055 0.566945 K\n0.201027 0.798973 0.298973 K\n0.298973 0.201027 0.798973 K\n0.433055 0.566945 0.066945 K\n0.566945 0.066945 0.433055 K\n0.701027 0.701027 0.701027 K\n0.798973 0.298973 0.201027 K\n0.933055 0.933055 0.933055 K\n0.146473 0.146473 0.146473 Lu\n0.353527 0.853527 0.646473 Lu\n0.646473 0.353527 0.853527 Lu\n0.853527 0.646473 0.353527 Lu\n0.083510 0.583510 0.916490 Zr\n0.416490 0.416490 0.416490 Zr\n0.583510 0.916490 0.083510 Zr\n0.916490 0.083510 0.583510 Zr\n0.038325 0.765360 0.626264 P\n0.126264 0.461675 0.234640 P\n0.234640 0.126264 0.461675 P\n0.265360 0.873736 0.961675 P\n0.373736 0.538325 0.734640 P\n0.461675 0.234640 0.126264 P\n0.538325 0.734640 0.373736 P\n0.626264 0.038325 0.765360 P\n0.734640 0.373736 0.538325 P\n0.765360 0.626264 0.038325 P\n0.873736 0.961675 0.265360 P\n0.961675 0.265360 0.873736 P\n0.007759 0.406602 0.852094 O\n0.027408 0.549310 0.300247 O\n0.022318 0.690425 0.754978 O\n0.049310 0.199753 0.972592 O\n0.080650 0.322283 0.238271 O\n0.093398 0.147906 0.507759 O\n0.147906 0.507759 0.093398 O\n0.177717 0.761729 0.580650 O\n0.190425 0.745022 0.977682 O\n0.199753 0.972592 0.049310 O\n0.245022 0.522318 0.809575 O\n0.238271 0.080650 0.322283 O\n0.261729 0.919350 0.822283 O\n0.254978 0.477682 0.309575 O\n0.300247 0.027408 0.549310 O\n0.309575 0.254978 0.477682 O\n0.322283 0.238271 0.080650 O\n0.352094 0.492241 0.593398 O\n0.406602 0.852094 0.007759 O\n0.419350 0.677717 0.738271 O\n0.450690 0.800247 0.472592 O\n0.477682 0.309575 0.254978 O\n0.472592 0.450690 0.800247 O\n0.492241 0.593398 0.352094 O\n0.507759 0.093398 0.147906 O\n0.527408 0.950690 0.699753 O\n0.522318 0.809575 0.245022 O\n0.549310 0.300247 0.027408 O\n0.580650 0.177717 0.761729 O\n0.593398 0.352094 0.492241 O\n0.647906 0.992241 0.906602 O\n0.677717 0.738271 0.419350 O\n0.690425 0.754978 0.022318 O\n0.699753 0.527408 0.950690 O\n0.745022 0.977682 0.190425 O\n0.738271 0.419350 0.677717 O\n0.761729 0.580650 0.177717 O\n0.754978 0.022318 0.690425 O\n0.800247 0.472592 0.450690 O\n0.809575 0.245022 0.522318 O\n0.822283 0.261729 0.919350 O\n0.852094 0.007759 0.406602 O\n0.906602 0.647906 0.992241 O\n0.919350 0.822283 0.261729 O\n0.950690 0.699753 0.527408 O\n0.977682 0.190425 0.745022 O\n0.972592 0.049310 0.199753 O\n0.992241 0.906602 0.647906 O\n",
"nsites": 76,
"nelements": 5,
"elements": [
"K",
"Lu",
"Zr",
"P",
"O"
],
"chemical_system": "K-Lu-O-P-Zr",
"density": 3.6778497917183413,
"density_atomic": 0.06687127385240363,
"volume": 1136.5119224099878,
"volume_molar": 9.005572068646243,
"formula_full": "K8 Lu4 Zr4 P12 O48",
"formula_reduced": "K2LuZr(PO4)3",
"formula_anonymous": "ABC2D3E12",
"energy": -606.02816561,
"energy_per_atom": -7.974054810657894,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -573.05216561,
"band_gap": 4.3151,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 4.13e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:20.062000Z",
"spacegroup": 198
},
{
"id": "mp-553981",
"created_at": "2022-09-04T14:43:50.034025Z",
"structure_string": "Rb4 Mn4 F16\n1.0\n7.975711 0.000000 0.000000\n0.000000 6.164826 0.000000\n0.000000 0.119595 7.998314\nRb Mn F\n4 4 16\ndirect\n0.295682 0.487642 0.253405 Rb\n0.795682 0.512358 0.246595 Rb\n0.704318 0.512358 0.746595 Rb\n0.204318 0.487642 0.753405 Rb\n0.000000 0.000000 0.000000 Mn\n0.000000 0.000000 0.500000 Mn\n0.500000 0.000000 0.000000 Mn\n0.500000 0.000000 0.500000 Mn\n0.935607 0.284906 0.954807 F\n0.950318 0.285722 0.551921 F\n0.450318 0.714278 0.948079 F\n0.049682 0.714278 0.448079 F\n0.229695 0.094997 0.997823 F\n0.729695 0.905003 0.502177 F\n0.770305 0.905003 0.002177 F\n0.270305 0.094997 0.497823 F\n0.013553 0.921893 0.732373 F\n0.513553 0.078107 0.767627 F\n0.986447 0.078107 0.267627 F\n0.486447 0.921893 0.232373 F\n0.564393 0.284906 0.454807 F\n0.435607 0.715094 0.545193 F\n0.064393 0.715094 0.045193 F\n0.549682 0.285722 0.051921 F\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Rb",
"Mn",
"F"
],
"chemical_system": "F-Mn-Rb",
"density": 3.654909056563462,
"density_atomic": 0.06102707567291405,
"volume": 393.2680656145554,
"volume_molar": 9.867981864765701,
"formula_full": "Rb4 Mn4 F16",
"formula_reduced": "RbMnF4",
"formula_anonymous": "ABC4",
"energy": -141.91331212,
"energy_per_atom": -5.913054671666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -127.84931212,
"band_gap": 1.7352,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 15.999303,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:20.385000Z",
"spacegroup": 14
},
{
"id": "mp-1228854",
"created_at": "2022-09-04T14:43:50.035441Z",
"structure_string": "Al1 Ni1\n1.0\n1.394680 2.300681 0.000000\n-1.394680 2.300681 0.000000\n0.000000 1.356451 3.880838\nAl Ni\n1 1\ndirect\n0.000000 0.000000 0.000000 Al\n0.500000 0.500000 0.500000 Ni\n",
"nsites": 2,
"nelements": 2,
"elements": [
"Al",
"Ni"
],
"chemical_system": "Al-Ni",
"density": 5.712371063731962,
"density_atomic": 0.08030517020068914,
"volume": 24.904996714431185,
"volume_molar": 7.499069792082106,
"formula_full": "Al1 Ni1",
"formula_reduced": "AlNi",
"formula_anonymous": "AB",
"energy": -10.35007444,
"energy_per_atom": -5.17503722,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -10.35007444,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002982,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:25.163000Z",
"spacegroup": 12
},
{
"id": "mp-966740",
"created_at": "2022-09-04T14:43:50.008489Z",
"structure_string": "Cs5 Tl11 Cd2\n1.0\n6.806874 -9.291958 0.000000\n6.806874 9.291958 0.000000\n0.000000 0.000000 5.895961\nCs Tl Cd\n5 11 2\ndirect\n0.226644 0.608021 0.500000 Cs\n0.513838 0.895150 0.000000 Cs\n0.608021 0.226644 0.500000 Cs\n0.631432 0.631432 0.500000 Cs\n0.895150 0.513838 0.000000 Cs\n0.137768 0.337505 0.000000 Tl\n0.147330 0.842696 0.000000 Tl\n0.284030 0.284030 0.500000 Tl\n0.287464 0.977312 0.500000 Tl\n0.337505 0.137768 0.000000 Tl\n0.429830 0.429830 0.000000 Tl\n0.794846 0.986611 0.500000 Tl\n0.836940 0.836940 0.000000 Tl\n0.842696 0.147330 0.000000 Tl\n0.977312 0.287464 0.500000 Tl\n0.986611 0.794846 0.500000 Tl\n0.062742 0.062742 0.249864 Cd\n0.062742 0.062742 0.750136 Cd\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Cs",
"Tl",
"Cd"
],
"chemical_system": "Cd-Cs-Tl",
"density": 6.985578206952316,
"density_atomic": 0.0241342027901067,
"volume": 745.8294834324802,
"volume_molar": 24.952722956602685,
"formula_full": "Cs5 Tl11 Cd2",
"formula_reduced": "Cs5Tl11Cd2",
"formula_anonymous": "A2B5C11",
"energy": -34.43758008,
"energy_per_atom": -1.913198893333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -34.43758008,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003459,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:24.709000Z",
"spacegroup": 38
},
{
"id": "mp-21038",
"created_at": "2022-09-04T14:43:50.013842Z",
"structure_string": "Dy3 Mn3 Ga2 Si1\n1.0\n3.559875 -6.165885 0.000000\n3.559875 6.165885 0.000000\n0.000000 0.000000 3.915869\nDy Mn Ga Si\n3 3 2 1\ndirect\n0.000000 0.595484 0.500000 Dy\n0.404516 0.404516 0.500000 Dy\n0.595484 0.000000 0.500000 Dy\n0.778878 0.778878 0.000000 Mn\n0.221122 0.000000 0.000000 Mn\n0.000000 0.221122 0.000000 Mn\n0.666667 0.333333 0.000000 Ga\n0.333333 0.666667 0.000000 Ga\n0.000000 0.000000 0.500000 Si\n",
"nsites": 9,
"nelements": 4,
"elements": [
"Dy",
"Mn",
"Ga",
"Si"
],
"chemical_system": "Dy-Ga-Mn-Si",
"density": 7.9194107153112085,
"density_atomic": 0.05235452094869528,
"volume": 171.90492505546052,
"volume_molar": 11.502618400235933,
"formula_full": "Dy3 Mn3 Ga2 Si1",
"formula_reduced": "Dy3Mn3Ga2Si",
"formula_anonymous": "AB2C3D3",
"energy": -55.81685169,
"energy_per_atom": -6.20187241,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -55.887851690000005,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.5276018,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:23.221000Z",
"spacegroup": 189
},
{
"id": "mp-1201281",
"created_at": "2022-09-04T14:43:50.014984Z",
"structure_string": "Cs4 Np4 Mo4 O28\n1.0\n0.000000 -8.198976 0.000000\n-9.448569 0.000000 0.000000\n0.000000 0.000000 -10.543912\nCs Np Mo O\n4 4 4 28\ndirect\n0.500000 0.750000 0.066879 Cs\n0.000000 0.750000 0.433121 Cs\n0.500000 0.250000 0.933121 Cs\n0.000000 0.250000 0.566879 Cs\n0.250000 0.068988 0.250000 Np\n0.750000 0.431012 0.250000 Np\n0.750000 0.931012 0.750000 Np\n0.250000 0.568988 0.750000 Np\n0.000000 0.750000 0.045900 Mo\n0.500000 0.750000 0.454100 Mo\n0.000000 0.250000 0.954100 Mo\n0.500000 0.250000 0.545900 Mo\n0.438818 0.053471 0.159878 O\n0.561182 0.446529 0.159878 O\n0.061182 0.053471 0.340122 O\n0.938818 0.446529 0.340122 O\n0.561182 0.946529 0.840122 O\n0.438818 0.553471 0.840122 O\n0.938818 0.946529 0.659878 O\n0.061182 0.553471 0.659878 O\n0.136687 0.851337 0.145478 O\n0.863313 0.648663 0.145478 O\n0.363313 0.851337 0.354522 O\n0.636687 0.648663 0.354522 O\n0.863313 0.148663 0.854522 O\n0.136687 0.351337 0.854522 O\n0.636687 0.148663 0.645478 O\n0.363313 0.351337 0.645478 O\n0.878911 0.865487 0.949685 O\n0.121089 0.634513 0.949685 O\n0.621089 0.865487 0.550315 O\n0.378911 0.634513 0.550315 O\n0.121089 0.134513 0.050315 O\n0.878911 0.365487 0.050315 O\n0.378911 0.134513 0.449685 O\n0.621089 0.365487 0.449685 O\n0.250000 0.267430 0.250000 O\n0.750000 0.232570 0.250000 O\n0.750000 0.732570 0.750000 O\n0.250000 0.767430 0.750000 O\n",
"nsites": 40,
"nelements": 4,
"elements": [
"Cs",
"Np",
"Mo",
"O"
],
"chemical_system": "Cs-Mo-Np-O",
"density": 4.698835106459909,
"density_atomic": 0.04897027745226996,
"volume": 816.8220006306263,
"volume_molar": 12.2975426591561,
"formula_full": "Cs4 Np4 Mo4 O28",
"formula_reduced": "CsNpMoO7",
"formula_anonymous": "ABCD7",
"energy": -337.41857436,
"energy_per_atom": -8.435464359,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -305.37457436,
"band_gap": 1.3526,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.000928,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:20.805000Z",
"spacegroup": 52
},
{
"id": "mp-1190040",
"created_at": "2022-09-04T14:43:50.018014Z",
"structure_string": "Ce1 Ge12 Pt4\n1.0\n-4.361520 4.361520 4.361520\n4.361520 -4.361520 4.361520\n4.361520 4.361520 -4.361520\nCe Ge Pt\n1 12 4\ndirect\n0.000000 0.000000 0.000000 Ce\n0.353883 0.202629 0.848747 Ge\n0.646117 0.797371 0.151253 Ge\n0.646117 0.494864 0.848747 Ge\n0.353883 0.505136 0.151253 Ge\n0.202629 0.848747 0.353883 Ge\n0.797371 0.151253 0.646117 Ge\n0.494864 0.848747 0.646117 Ge\n0.505136 0.151253 0.353883 Ge\n0.848747 0.353883 0.202629 Ge\n0.151253 0.646117 0.797371 Ge\n0.848747 0.646117 0.494864 Ge\n0.151253 0.353883 0.505136 Ge\n0.000000 0.000000 0.500000 Pt\n0.500000 0.000000 0.000000 Pt\n0.000000 0.500000 0.000000 Pt\n0.500000 0.500000 0.500000 Pt\n",
"nsites": 17,
"nelements": 3,
"elements": [
"Ce",
"Ge",
"Pt"
],
"chemical_system": "Ce-Ge-Pt",
"density": 8.966965437997649,
"density_atomic": 0.05122421659217905,
"volume": 331.87427999817515,
"volume_molar": 11.756433110427434,
"formula_full": "Ce1 Ge12 Pt4",
"formula_reduced": "Ce(Ge3Pt)4",
"formula_anonymous": "AB4C12",
"energy": -92.33742426,
"energy_per_atom": -5.431613191764706,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -92.33742426,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0676464,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:18.069000Z",
"spacegroup": 204
}
]
}