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=-chemical_system&page=101",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-chemical_system&page=99",
"results": [
{
"id": "mp-1207278",
"created_at": "2022-09-04T14:47:12.465218Z",
"structure_string": "U2 Sb1 S2\n1.0\n2.851135 0.000000 0.000000\n0.000000 2.851135 0.000000\n0.000000 0.000000 16.201054\nU Sb S\n2 1 2\ndirect\n0.500000 0.500000 0.198393 U\n0.500000 0.500000 0.801607 U\n0.500000 0.500000 0.000000 Sb\n0.500000 0.500000 0.643673 S\n0.500000 0.500000 0.356327 S\n",
"nsites": 5,
"nelements": 3,
"elements": [
"U",
"Sb",
"S"
],
"chemical_system": "S-Sb-U",
"density": 8.346300581549958,
"density_atomic": 0.03796567903549663,
"volume": 131.6978947044558,
"volume_molar": 15.862065194117827,
"formula_full": "U2 Sb1 S2",
"formula_reduced": "U2SbS2",
"formula_anonymous": "AB2C2",
"energy": -33.421700200000004,
"energy_per_atom": -6.68434004,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -32.2237002,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.274089,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:57.741000Z",
"spacegroup": 123
},
{
"id": "mp-1071765",
"created_at": "2022-09-04T14:41:14.087224Z",
"structure_string": "U2 Sb2 S2\n1.0\n4.080357 0.000000 0.000000\n0.000000 4.080357 0.000000\n0.000000 0.000000 8.390184\nU Sb S\n2 2 2\ndirect\n0.000000 0.500000 0.692009 U\n0.500000 0.000000 0.307991 U\n0.000000 0.000000 0.000000 Sb\n0.500000 0.500000 0.000000 Sb\n0.000000 0.500000 0.366507 S\n0.500000 0.000000 0.633493 S\n",
"nsites": 6,
"nelements": 3,
"elements": [
"U",
"Sb",
"S"
],
"chemical_system": "S-Sb-U",
"density": 9.31612845527597,
"density_atomic": 0.042952004931098894,
"volume": 139.69080161973466,
"volume_molar": 14.020627837187972,
"formula_full": "U2 Sb2 S2",
"formula_reduced": "USbS",
"formula_anonymous": "ABC",
"energy": -45.88675287,
"energy_per_atom": -7.647792145,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -44.49675287,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.5403136,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:17.849000Z",
"spacegroup": 129
},
{
"id": "mp-28230",
"created_at": "2022-09-04T14:43:20.483724Z",
"structure_string": "Tl4 Sb4 S8\n1.0\n6.320538 0.000000 0.000000\n-1.682020 6.386796 0.000000\n-1.476920 -2.840679 11.528884\nTl Sb S\n4 4 8\ndirect\n0.904366 0.725777 0.086445 Tl\n0.095634 0.274223 0.913555 Tl\n0.433800 0.700756 0.336231 Tl\n0.566200 0.299244 0.663769 Tl\n0.601528 0.205898 0.156115 Sb\n0.027473 0.206701 0.406272 Sb\n0.398472 0.794102 0.843885 Sb\n0.972527 0.793299 0.593728 Sb\n0.018941 0.183051 0.636461 S\n0.981059 0.816949 0.363539 S\n0.367818 0.791904 0.619693 S\n0.632182 0.208096 0.380307 S\n0.000845 0.787390 0.824924 S\n0.416721 0.818848 0.093089 S\n0.583279 0.181152 0.906911 S\n0.999155 0.212610 0.175076 S\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Tl",
"Sb",
"S"
],
"chemical_system": "S-Sb-Tl",
"density": 5.56997913901362,
"density_atomic": 0.03437918855017286,
"volume": 465.3978373180525,
"volume_molar": 17.516820535805582,
"formula_full": "Tl4 Sb4 S8",
"formula_reduced": "TlSbS2",
"formula_anonymous": "ABC2",
"energy": -68.41423328,
"energy_per_atom": -4.27588958,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -64.39023328,
"band_gap": 1.6594000000000002,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 2.15e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:14.306000Z",
"spacegroup": 2
},
{
"id": "mp-27515",
"created_at": "2022-09-04T14:48:05.871324Z",
"structure_string": "Tl4 Sb12 S20\n1.0\n15.953889 0.000000 0.000000\n0.000000 7.479702 0.000000\n0.000000 3.793696 8.378144\nTl Sb S\n4 12 20\ndirect\n0.736017 0.026725 0.462479 Tl\n0.236017 0.973275 0.037521 Tl\n0.263983 0.973275 0.537521 Tl\n0.763983 0.026725 0.962479 Tl\n0.869187 0.496759 0.063445 Sb\n0.369187 0.503241 0.436555 Sb\n0.130813 0.503241 0.936555 Sb\n0.630813 0.496759 0.563445 Sb\n0.503352 0.993130 0.213214 Sb\n0.003352 0.006870 0.286786 Sb\n0.496648 0.006870 0.786786 Sb\n0.996648 0.993130 0.713214 Sb\n0.596325 0.533462 0.112278 Sb\n0.096325 0.466538 0.387722 Sb\n0.403675 0.466538 0.887722 Sb\n0.903675 0.533462 0.612278 Sb\n0.728342 0.328085 0.111311 S\n0.228342 0.671915 0.388689 S\n0.271658 0.671915 0.888689 S\n0.771658 0.328085 0.611311 S\n0.873384 0.788951 0.340843 S\n0.373384 0.211049 0.159157 S\n0.126616 0.211049 0.659157 S\n0.626616 0.788951 0.840843 S\n0.556171 0.250422 0.499909 S\n0.056171 0.749578 0.000091 S\n0.443829 0.749578 0.500091 S\n0.943829 0.250422 0.999909 S\n0.940614 0.225178 0.396804 S\n0.440614 0.774822 0.103196 S\n0.059386 0.774822 0.603196 S\n0.559386 0.225178 0.896804 S\n0.841141 0.709529 0.763174 S\n0.341141 0.290471 0.736826 S\n0.158859 0.290471 0.236826 S\n0.658859 0.709529 0.263174 S\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Tl",
"Sb",
"S"
],
"chemical_system": "S-Sb-Tl",
"density": 4.849827660845921,
"density_atomic": 0.036008399533121134,
"volume": 999.7667340612179,
"volume_molar": 16.724266665783723,
"formula_full": "Tl4 Sb12 S20",
"formula_reduced": "TlSb3S5",
"formula_anonymous": "AB3C5",
"energy": -161.97521260999997,
"energy_per_atom": -4.4993114613888885,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -151.91521261000003,
"band_gap": 1.5151,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0017648,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:26.335000Z",
"spacegroup": 14
},
{
"id": "mp-8378",
"created_at": "2022-09-04T14:45:52.938253Z",
"structure_string": "Tl6 Sb2 S8\n1.0\n6.445448 0.000000 0.000000\n-1.807842 6.480135 0.000000\n-1.800416 -1.630331 11.918144\nTl Sb S\n6 2 8\ndirect\n0.271502 0.252539 0.021558 Tl\n0.962803 0.431379 0.709577 Tl\n0.728498 0.747461 0.978442 Tl\n0.700014 0.756188 0.523360 Tl\n0.037197 0.568621 0.290423 Tl\n0.299986 0.243812 0.476640 Tl\n0.582735 0.011442 0.250595 Sb\n0.417265 0.988558 0.749405 Sb\n0.784558 0.974387 0.768824 S\n0.259959 0.810606 0.890305 S\n0.580401 0.658830 0.233030 S\n0.215442 0.025613 0.231176 S\n0.740041 0.189394 0.109695 S\n0.228692 0.818060 0.567132 S\n0.419599 0.341170 0.766970 S\n0.771308 0.181940 0.432868 S\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Tl",
"Sb",
"S"
],
"chemical_system": "S-Sb-Tl",
"density": 5.758768090707553,
"density_atomic": 0.032142095833899716,
"volume": 497.78956800710785,
"volume_molar": 18.735992796239977,
"formula_full": "Tl6 Sb2 S8",
"formula_reduced": "Tl3SbS4",
"formula_anonymous": "AB3C4",
"energy": -64.29656855,
"energy_per_atom": -4.018535534375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -60.27256855,
"band_gap": 1.5515999999999996,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0013841,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:12.154000Z",
"spacegroup": 2
},
{
"id": "mp-3267",
"created_at": "2022-09-04T14:43:36.898633Z",
"structure_string": "Tl4 Sb20 S32\n1.0\n19.675966 0.000000 0.000000\n0.000000 8.564015 0.000000\n0.000000 8.523453 9.185231\nTl Sb S\n4 20 32\ndirect\n0.450810 0.009299 0.998391 Tl\n0.549190 0.009299 0.498391 Tl\n0.052143 0.081463 0.726946 Tl\n0.947857 0.081463 0.226946 Tl\n0.286165 0.215113 0.544046 Sb\n0.713835 0.215113 0.044046 Sb\n0.458068 0.582253 0.447020 Sb\n0.541932 0.582253 0.947020 Sb\n0.215202 0.387805 0.735064 Sb\n0.784798 0.387805 0.235064 Sb\n0.264499 0.812908 0.984409 Sb\n0.735501 0.812908 0.484409 Sb\n0.369045 0.643010 0.790954 Sb\n0.630955 0.643010 0.290954 Sb\n0.129334 0.013985 0.463216 Sb\n0.870666 0.013985 0.963216 Sb\n0.043771 0.579969 0.191731 Sb\n0.956229 0.579969 0.691731 Sb\n0.154022 0.404832 0.029126 Sb\n0.845978 0.404832 0.529126 Sb\n0.229426 0.803470 0.292035 Sb\n0.770574 0.803470 0.792035 Sb\n0.350313 0.157838 0.265327 Sb\n0.649687 0.157838 0.765327 Sb\n0.277513 0.827254 0.463817 S\n0.722487 0.827254 0.963817 S\n0.229048 0.781728 0.812429 S\n0.770952 0.781728 0.312429 S\n0.197688 0.446089 0.194702 S\n0.802312 0.446089 0.694702 S\n0.404401 0.606943 0.995171 S\n0.595599 0.606943 0.495171 S\n0.492476 0.547747 0.781680 S\n0.507524 0.547747 0.281680 S\n0.017038 0.198735 0.412686 S\n0.982962 0.198735 0.912686 S\n0.083591 0.650479 0.683327 S\n0.916409 0.650479 0.183327 S\n0.037028 0.562554 0.004259 S\n0.962972 0.562554 0.504259 S\n0.292224 0.171247 0.083599 S\n0.707776 0.171247 0.583599 S\n0.111825 0.007487 0.270315 S\n0.888175 0.007487 0.770315 S\n0.167836 0.429116 0.536644 S\n0.832164 0.429116 0.036644 S\n0.340754 0.573280 0.333929 S\n0.659246 0.573280 0.833929 S\n0.459590 0.980944 0.285533 S\n0.540410 0.980944 0.785533 S\n0.323424 0.215519 0.736988 S\n0.676576 0.215519 0.236988 S\n0.397689 0.026280 0.581169 S\n0.602311 0.026280 0.081169 S\n0.162937 0.029752 0.947787 S\n0.837063 0.029752 0.447787 S\n",
"nsites": 56,
"nelements": 3,
"elements": [
"Tl",
"Sb",
"S"
],
"chemical_system": "S-Sb-Tl",
"density": 4.590593725824713,
"density_atomic": 0.03618132452037869,
"volume": 1547.759810961555,
"volume_molar": 16.644334721931205,
"formula_full": "Tl4 Sb20 S32",
"formula_reduced": "TlSb5S8",
"formula_anonymous": "AB5C8",
"energy": -255.58953516,
"energy_per_atom": -4.564098842142857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -239.49353516,
"band_gap": 1.4316000000000004,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0093716,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:19.666000Z",
"spacegroup": 7
},
{
"id": "mp-1247756",
"created_at": "2022-09-04T14:46:41.568846Z",
"structure_string": "Tl2 Sb2 S4\n1.0\n6.780552 0.000000 4.794574\n3.318717 4.152224 9.690348\n-0.071559 0.000000 7.293061\nTl Sb S\n2 2 4\ndirect\n0.000000 0.000000 0.000000 Tl\n0.750000 0.500000 0.000000 Tl\n0.500000 0.000000 0.000000 Sb\n0.250000 0.500000 0.000000 Sb\n0.023449 0.500000 0.453103 S\n0.726551 0.000000 0.546897 S\n0.476551 0.500000 0.546897 S\n0.273449 0.000000 0.453103 S\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Tl",
"Sb",
"S"
],
"chemical_system": "S-Sb-Tl",
"density": 6.268873361555436,
"density_atomic": 0.03869292396169301,
"volume": 206.75615024391038,
"volume_molar": 15.563932997056709,
"formula_full": "Tl2 Sb2 S4",
"formula_reduced": "TlSbS2",
"formula_anonymous": "ABC2",
"energy": -33.03998964,
"energy_per_atom": -4.129998705,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -31.02798964,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0049219,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:47.649000Z",
"spacegroup": 141
},
{
"id": "mp-676540",
"created_at": "2022-09-04T14:45:56.694762Z",
"structure_string": "Tl2 Sb2 S4\n1.0\n-6.350929 0.000000 0.000000\n-0.135004 -6.475685 0.000000\n2.490647 2.808300 5.943902\nTl Sb S\n2 2 4\ndirect\n0.129356 0.385981 0.743675 Tl\n0.870644 0.614019 0.256325 Tl\n0.590698 0.914226 0.751098 Sb\n0.409302 0.085774 0.248902 Sb\n0.217697 0.908081 0.790314 S\n0.782303 0.091919 0.209686 S\n0.628858 0.278875 0.730030 S\n0.371142 0.721125 0.269970 S\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Tl",
"Sb",
"S"
],
"chemical_system": "S-Sb-Tl",
"density": 5.302166004048092,
"density_atomic": 0.03272618446642269,
"volume": 244.45257308281873,
"volume_molar": 18.40159755311152,
"formula_full": "Tl2 Sb2 S4",
"formula_reduced": "TlSbS2",
"formula_anonymous": "ABC2",
"energy": -34.13097087,
"energy_per_atom": -4.26637135875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -32.11897087,
"band_gap": 1.2674000000000003,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.35e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:09.267000Z",
"spacegroup": 2
},
{
"id": "mp-1216526",
"created_at": "2022-09-04T14:45:57.040772Z",
"structure_string": "Tl1 Sb1 S2\n1.0\n4.122701 0.000000 0.000000\n0.000000 4.122701 0.000000\n0.000000 0.000000 5.826779\nTl Sb S\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Tl\n0.500000 0.500000 0.500000 Sb\n0.000000 0.000000 0.500000 S\n0.500000 0.500000 0.000000 S\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Tl",
"Sb",
"S"
],
"chemical_system": "S-Sb-Tl",
"density": 6.543735166259101,
"density_atomic": 0.04038943405146355,
"volume": 99.03580215814031,
"volume_molar": 14.910188521895819,
"formula_full": "Tl1 Sb1 S2",
"formula_reduced": "TlSbS2",
"formula_anonymous": "ABC2",
"energy": -16.16026903,
"energy_per_atom": -4.0400672575,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -15.15426903,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1e-07,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:12.676000Z",
"spacegroup": 123
},
{
"id": "mp-8393",
"created_at": "2022-09-04T14:44:14.879367Z",
"structure_string": "Tl3 Sb1 S3\n1.0\n3.808125 -4.900115 0.000000\n3.808125 4.900115 0.000000\n-2.497112 0.000000 5.681318\nTl Sb S\n3 1 3\ndirect\n0.434872 0.434872 0.828102 Tl\n0.434872 0.828102 0.434872 Tl\n0.828102 0.434872 0.434872 Tl\n0.011501 0.011501 0.011501 Sb\n0.420204 0.035475 0.035475 S\n0.035475 0.035475 0.420204 S\n0.035475 0.420204 0.035475 S\n",
"nsites": 7,
"nelements": 3,
"elements": [
"Tl",
"Sb",
"S"
],
"chemical_system": "S-Sb-Tl",
"density": 6.508911669834061,
"density_atomic": 0.033014253193050895,
"volume": 212.02963335464503,
"volume_molar": 18.24103281932662,
"formula_full": "Tl3 Sb1 S3",
"formula_reduced": "Tl3SbS3",
"formula_anonymous": "AB3C3",
"energy": -27.50177024,
"energy_per_atom": -3.92882432,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -25.99277024,
"band_gap": 1.592,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 3.9e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:38.450000Z",
"spacegroup": 160
},
{
"id": "mp-16061",
"created_at": "2022-09-04T14:46:15.904159Z",
"structure_string": "Sr24 Sb24 S68\n1.0\n8.386870 0.000000 0.000000\n0.000000 15.731431 0.000000\n0.000000 0.000000 23.178719\nSr Sb S\n24 24 68\ndirect\n0.255333 0.561832 0.956321 Sr\n0.755333 0.938168 0.043679 Sr\n0.744667 0.061832 0.543679 Sr\n0.244667 0.438168 0.456321 Sr\n0.248979 0.936042 0.045345 Sr\n0.748979 0.563958 0.954655 Sr\n0.751021 0.436042 0.454655 Sr\n0.251021 0.063958 0.545345 Sr\n0.253513 0.453198 0.786248 Sr\n0.753513 0.046802 0.213752 Sr\n0.746487 0.953198 0.713752 Sr\n0.246487 0.546802 0.286248 Sr\n0.249786 0.957672 0.714800 Sr\n0.749786 0.542328 0.285200 Sr\n0.750214 0.457672 0.785200 Sr\n0.250214 0.042328 0.214800 Sr\n0.254033 0.336255 0.624495 Sr\n0.754033 0.163745 0.375505 Sr\n0.745967 0.836255 0.875505 Sr\n0.245967 0.663745 0.124495 Sr\n0.253972 0.837336 0.876189 Sr\n0.753972 0.662664 0.123811 Sr\n0.746028 0.337336 0.623811 Sr\n0.246028 0.162664 0.376189 Sr\n0.489783 0.569193 0.604724 Sb\n0.989783 0.930807 0.395276 Sb\n0.510217 0.069193 0.895276 Sb\n0.010217 0.430807 0.104724 Sb\n0.981016 0.575141 0.586984 Sb\n0.481016 0.924859 0.413016 Sb\n0.018984 0.075141 0.913016 Sb\n0.518984 0.424859 0.086984 Sb\n0.494866 0.336619 0.936079 Sb\n0.994866 0.163381 0.063921 Sb\n0.505134 0.836619 0.563921 Sb\n0.005134 0.663381 0.436079 Sb\n0.990292 0.829437 0.588005 Sb\n0.490292 0.670563 0.411995 Sb\n0.009708 0.329437 0.911995 Sb\n0.509708 0.170563 0.088005 Sb\n0.012474 0.720438 0.731248 Sb\n0.512474 0.779562 0.268752 Sb\n0.987526 0.220438 0.768752 Sb\n0.487526 0.279562 0.231248 Sb\n0.495079 0.702123 0.747110 Sb\n0.995079 0.797877 0.252890 Sb\n0.504921 0.202123 0.752890 Sb\n0.004921 0.297877 0.247110 Sb\n0.492548 0.708655 0.929971 S\n0.992548 0.791345 0.070029 S\n0.507452 0.208655 0.570029 S\n0.007452 0.291345 0.429971 S\n0.359854 0.750714 0.001097 S\n0.859854 0.749286 0.998903 S\n0.640146 0.250714 0.498903 S\n0.140146 0.249286 0.501097 S\n0.995679 0.707201 0.928767 S\n0.495679 0.792799 0.071233 S\n0.004321 0.207201 0.571233 S\n0.504321 0.292799 0.428767 S\n0.262363 0.525821 0.665396 S\n0.762363 0.974179 0.334604 S\n0.737637 0.025821 0.834604 S\n0.237637 0.474179 0.165396 S\n0.494776 0.434967 0.549645 S\n0.994776 0.065033 0.450355 S\n0.505224 0.934967 0.950355 S\n0.005224 0.565033 0.049645 S\n0.236973 0.970930 0.338991 S\n0.736973 0.529070 0.661009 S\n0.763027 0.470930 0.161009 S\n0.263027 0.029070 0.838991 S\n0.005067 0.929012 0.947755 S\n0.505067 0.570988 0.052245 S\n0.994933 0.429012 0.552245 S\n0.494933 0.070988 0.447755 S\n0.210092 0.778510 0.656966 S\n0.782990 0.618852 0.505634 S\n0.217010 0.118852 0.994366 S\n0.717010 0.381148 0.005634 S\n0.497696 0.972558 0.619766 S\n0.997696 0.527442 0.380234 S\n0.502304 0.472558 0.880234 S\n0.002304 0.027442 0.119766 S\n0.217903 0.620101 0.503573 S\n0.717903 0.879899 0.496427 S\n0.782097 0.120101 0.996427 S\n0.282097 0.379899 0.003573 S\n0.774840 0.781131 0.651979 S\n0.274840 0.718869 0.348021 S\n0.225160 0.281131 0.848021 S\n0.725160 0.218869 0.151979 S\n0.997980 0.980161 0.622170 S\n0.497980 0.519839 0.377830 S\n0.002020 0.480161 0.877830 S\n0.502020 0.019839 0.122170 S\n0.292093 0.154881 0.687268 S\n0.792093 0.345119 0.312732 S\n0.707907 0.654881 0.812732 S\n0.207907 0.845119 0.187268 S\n0.253562 0.337229 0.303250 S\n0.753562 0.162771 0.696750 S\n0.746438 0.837229 0.196750 S\n0.246438 0.662771 0.803250 S\n0.003383 0.147529 0.279615 S\n0.503383 0.352471 0.720385 S\n0.996617 0.647529 0.220385 S\n0.496617 0.852471 0.779615 S\n0.501646 0.142004 0.282457 S\n0.001646 0.357996 0.717543 S\n0.498354 0.642004 0.217543 S\n0.998354 0.857996 0.782457 S\n0.289908 0.221490 0.156966 S\n0.789908 0.278510 0.843034 S\n0.710092 0.721490 0.343034 S\n0.282990 0.881148 0.494366 S\n",
"nsites": 116,
"nelements": 3,
"elements": [
"Sr",
"Sb",
"S"
],
"chemical_system": "S-Sb-Sr",
"density": 3.9125334119281585,
"density_atomic": 0.03793153497704988,
"volume": 3058.141466465428,
"volume_molar": 15.876343426765194,
"formula_full": "Sr24 Sb24 S68",
"formula_reduced": "Sr6Sb6S17",
"formula_anonymous": "A6B6C17",
"energy": -576.1419083799999,
"energy_per_atom": -4.966740589482757,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -541.93790838,
"band_gap": 1.7409,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.078173,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:28.224000Z",
"spacegroup": 19
},
{
"id": "mp-29295",
"created_at": "2022-09-04T14:40:42.213172Z",
"structure_string": "Sr12 Sb16 S36\n1.0\n4.062633 0.000000 0.000000\n0.000000 16.723424 0.000000\n0.000000 0.000000 24.481343\nSr Sb S\n12 16 36\ndirect\n0.756338 0.378089 0.055137 Sr\n0.256338 0.621911 0.944863 Sr\n0.256338 0.121911 0.555137 Sr\n0.756338 0.878089 0.444863 Sr\n0.757505 0.174853 0.176028 Sr\n0.257505 0.825147 0.823972 Sr\n0.257505 0.325147 0.676028 Sr\n0.757505 0.674853 0.323972 Sr\n0.760196 0.443441 0.233542 Sr\n0.260196 0.556559 0.766458 Sr\n0.260196 0.056559 0.733542 Sr\n0.760196 0.943441 0.266458 Sr\n0.727232 0.832400 0.988741 Sb\n0.227232 0.167600 0.011259 Sb\n0.227232 0.667600 0.488741 Sb\n0.727232 0.332400 0.511259 Sb\n0.236878 0.090924 0.394521 Sb\n0.736878 0.909076 0.605479 Sb\n0.736878 0.409076 0.894521 Sb\n0.236878 0.590924 0.105479 Sb\n0.205684 0.257000 0.322510 Sb\n0.705684 0.743000 0.677490 Sb\n0.705684 0.243000 0.822510 Sb\n0.205684 0.757000 0.177490 Sb\n0.209480 0.472520 0.389174 Sb\n0.709480 0.527480 0.610826 Sb\n0.709480 0.027480 0.889174 Sb\n0.209480 0.972520 0.110826 Sb\n0.786682 0.640975 0.192382 S\n0.286682 0.359025 0.807618 S\n0.286682 0.859025 0.692382 S\n0.786682 0.140975 0.307618 S\n0.766687 0.561144 0.037489 S\n0.266687 0.438856 0.962511 S\n0.266687 0.938856 0.537489 S\n0.766687 0.061144 0.462511 S\n0.255908 0.451623 0.138307 S\n0.755908 0.548377 0.861693 S\n0.755908 0.048377 0.638307 S\n0.255908 0.951623 0.361693 S\n0.254835 0.251937 0.093447 S\n0.754835 0.748063 0.906553 S\n0.754835 0.248063 0.593447 S\n0.772543 0.563959 0.427856 S\n0.254835 0.751937 0.406553 S\n0.278152 0.132718 0.847009 S\n0.278152 0.632718 0.652991 S\n0.778152 0.367282 0.347009 S\n0.257109 0.541782 0.300219 S\n0.757109 0.458218 0.699781 S\n0.757109 0.958218 0.800219 S\n0.257109 0.041782 0.199781 S\n0.247592 0.797197 0.273823 S\n0.747592 0.202803 0.726177 S\n0.747592 0.702803 0.773823 S\n0.247592 0.297197 0.226177 S\n0.255280 0.256211 0.468204 S\n0.755280 0.743789 0.531796 S\n0.755280 0.243789 0.968204 S\n0.255280 0.756211 0.031796 S\n0.772543 0.063959 0.072144 S\n0.272543 0.936041 0.927856 S\n0.272543 0.436041 0.572144 S\n0.778152 0.867282 0.152991 S\n",
"nsites": 64,
"nelements": 3,
"elements": [
"Sr",
"Sb",
"S"
],
"chemical_system": "S-Sb-Sr",
"density": 4.1470692285800075,
"density_atomic": 0.03847795146907886,
"volume": 1663.2902105360477,
"volume_molar": 15.650887144653305,
"formula_full": "Sr12 Sb16 S36",
"formula_reduced": "Sr3Sb4S9",
"formula_anonymous": "A3B4C9",
"energy": -315.93162486,
"energy_per_atom": -4.9364316384375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -297.82362486,
"band_gap": 0.9962,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0834573,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:06.398000Z",
"spacegroup": 33
}
]
}