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=formation_energy&page=12134",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=formation_energy&page=12132",
"results": [
{
"id": "mp-1200469",
"created_at": "2022-09-04T14:43:59.918487Z",
"structure_string": "Nd4 Er11 S22\n1.0\n1.968484 19.540864 0.000000\n-1.968484 19.540864 0.000000\n0.000000 0.263983 11.340073\nNd Er S\n4 11 22\ndirect\n0.104232 0.104232 0.987697 Nd\n0.895768 0.895768 0.012303 Nd\n0.367170 0.367170 0.652908 Nd\n0.632830 0.632830 0.347092 Nd\n0.798121 0.798121 0.942229 Er\n0.201879 0.201879 0.057771 Er\n0.461714 0.461714 0.728353 Er\n0.538286 0.538286 0.271647 Er\n0.657650 0.657650 0.697664 Er\n0.342350 0.342350 0.302336 Er\n0.264214 0.264214 0.647965 Er\n0.735786 0.735786 0.352035 Er\n0.069340 0.069340 0.640383 Er\n0.930660 0.930660 0.359617 Er\n0.000000 0.000000 0.000000 Er\n0.087664 0.087664 0.247588 S\n0.912336 0.912336 0.752412 S\n0.188408 0.188408 0.307835 S\n0.811592 0.811592 0.692165 S\n0.279984 0.279984 0.409966 S\n0.720016 0.720016 0.590034 S\n0.445849 0.445849 0.504520 S\n0.554151 0.554151 0.495480 S\n0.134304 0.134304 0.545310 S\n0.865696 0.865696 0.454690 S\n0.592932 0.592932 0.788702 S\n0.407068 0.407068 0.211298 S\n0.452764 0.452764 0.968439 S\n0.547236 0.547236 0.031561 S\n0.351109 0.351109 0.908033 S\n0.648891 0.648891 0.091967 S\n0.168211 0.168211 0.848746 S\n0.831789 0.831789 0.151254 S\n0.007810 0.007810 0.761208 S\n0.992190 0.992190 0.238792 S\n0.255136 0.255136 0.880577 S\n0.744864 0.744864 0.119423 S\n",
"nsites": 37,
"nelements": 3,
"elements": [
"Nd",
"Er",
"S"
],
"chemical_system": "Er-Nd-S",
"density": 5.9428512121518136,
"density_atomic": 0.042411167390800864,
"volume": 872.4117320105986,
"volume_molar": 14.199422299576279,
"formula_full": "Nd4 Er11 S22",
"formula_reduced": "Nd4(ErS2)11",
"formula_anonymous": "A4B11C22",
"energy": -247.34026203,
"energy_per_atom": -6.684871946756757,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -236.27426203,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0329175,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:10.784000Z",
"spacegroup": 12
},
{
"id": "mp-768268",
"created_at": "2022-09-04T14:43:59.921358Z",
"structure_string": "Li14 Co2 S9\n1.0\n3.492798 -6.049704 0.000000\n3.492798 6.049704 0.000000\n0.000000 0.000000 9.801892\nLi Co S\n14 2 9\ndirect\n0.018996 0.672383 0.909956 Li\n0.324331 0.958207 0.591512 Li\n0.041793 0.366124 0.591512 Li\n0.000000 0.000000 0.250309 Li\n0.000000 0.000000 0.749691 Li\n0.327617 0.346613 0.909956 Li\n0.653387 0.981004 0.909956 Li\n0.366124 0.324331 0.408488 Li\n0.633876 0.675669 0.591512 Li\n0.346613 0.018996 0.090044 Li\n0.672383 0.653387 0.090044 Li\n0.958207 0.633876 0.408488 Li\n0.675669 0.041793 0.408488 Li\n0.981004 0.327617 0.090044 Li\n0.333333 0.666667 0.255798 Co\n0.666667 0.333333 0.744202 Co\n0.308409 0.963469 0.337588 S\n0.036531 0.344940 0.337588 S\n0.333333 0.666667 0.020899 S\n0.000000 0.000000 0.000000 S\n0.344940 0.308409 0.662412 S\n0.655060 0.691591 0.337588 S\n0.666667 0.333333 0.979101 S\n0.963469 0.655060 0.662412 S\n0.691591 0.036531 0.662412 S\n",
"nsites": 25,
"nelements": 3,
"elements": [
"Li",
"Co",
"S"
],
"chemical_system": "Co-Li-S",
"density": 2.018873975680192,
"density_atomic": 0.060352116393736915,
"volume": 414.23568043413957,
"volume_molar": 9.978342301555065,
"formula_full": "Li14 Co2 S9",
"formula_reduced": "Li14Co2S9",
"formula_anonymous": "A2B9C14",
"energy": -110.8954317,
"energy_per_atom": -4.435817268,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -106.36843170000002,
"band_gap": 0.2035,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 6.0034612,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:08.051000Z",
"spacegroup": 147
},
{
"id": "mp-631561",
"created_at": "2022-09-04T14:43:59.926083Z",
"structure_string": "Zr1 Ag1 Mo1\n1.0\n0.000000 3.188930 3.188930\n3.188930 0.000000 3.188930\n3.188930 3.188930 0.000000\nZr Ag Mo\n1 1 1\ndirect\n0.500000 0.500000 0.500000 Zr\n0.750000 0.750000 0.750000 Ag\n0.000000 0.000000 0.000000 Mo\n",
"nsites": 3,
"nelements": 3,
"elements": [
"Zr",
"Ag",
"Mo"
],
"chemical_system": "Ag-Mo-Zr",
"density": 7.553592658860263,
"density_atomic": 0.046254746008482256,
"volume": 64.85820934893592,
"volume_molar": 13.019508871361335,
"formula_full": "Zr1 Ag1 Mo1",
"formula_reduced": "ZrAgMo",
"formula_anonymous": "ABC",
"energy": -19.36168073,
"energy_per_atom": -6.453893576666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -19.36168073,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.589221,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:29.467000Z",
"spacegroup": 216
},
{
"id": "mp-756160",
"created_at": "2022-09-04T14:44:00.014668Z",
"structure_string": "Er6 Ta2 O14\n1.0\n3.673860 -5.261299 0.000000\n3.673860 5.261299 0.000000\n0.000000 0.000000 7.510892\nEr Ta O\n6 2 14\ndirect\n0.511884 0.046646 0.250000 Er\n0.000000 0.000000 0.000000 Er\n0.000000 0.000000 0.500000 Er\n0.953354 0.488116 0.750000 Er\n0.046646 0.511884 0.250000 Er\n0.488116 0.953354 0.750000 Er\n0.500000 0.500000 0.000000 Ta\n0.500000 0.500000 0.500000 Ta\n0.849870 0.116280 0.750000 O\n0.883720 0.150130 0.250000 O\n0.433414 0.174156 0.530623 O\n0.433414 0.174156 0.969377 O\n0.825844 0.566586 0.030623 O\n0.825844 0.566586 0.469377 O\n0.429064 0.429064 0.250000 O\n0.570936 0.570936 0.750000 O\n0.174156 0.433414 0.969377 O\n0.174156 0.433414 0.530623 O\n0.566586 0.825844 0.030623 O\n0.566586 0.825844 0.469377 O\n0.116280 0.849870 0.750000 O\n0.150130 0.883720 0.250000 O\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Er",
"Ta",
"O"
],
"chemical_system": "Er-O-Ta",
"density": 9.089845642198371,
"density_atomic": 0.07576795781783244,
"volume": 290.36020810926715,
"volume_molar": 7.9481365651677285,
"formula_full": "Er6 Ta2 O14",
"formula_reduced": "Er3TaO7",
"formula_anonymous": "AB3C7",
"energy": -205.11978722,
"energy_per_atom": -9.323626691818182,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -195.50178722,
"band_gap": 3.3585,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0012513,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:07.567000Z",
"spacegroup": 63
},
{
"id": "mp-1006613",
"created_at": "2022-09-04T14:43:59.853606Z",
"structure_string": "Na4 Al4 Si6 O24\n1.0\n6.693490 0.000000 0.000000\n3.337275 9.213084 0.000000\n3.316712 0.007230 9.355110\nNa Al Si O\n4 4 6 24\ndirect\n0.376917 0.061146 0.437587 Na\n0.882666 0.937766 0.560396 Na\n0.196756 0.437913 0.936011 Na\n0.569074 0.559330 0.064528 Na\n0.265258 0.425895 0.310730 Al\n0.004750 0.574185 0.688331 Al\n0.441100 0.073015 0.810587 Al\n0.326576 0.925043 0.187810 Al\n0.749101 0.499299 0.500277 Si\n0.996252 0.000674 0.000446 Si\n0.491470 0.193673 0.076340 Si\n0.763403 0.805731 0.922706 Si\n0.437135 0.305474 0.575602 Si\n0.320957 0.693413 0.422350 Si\n0.976489 0.454687 0.364733 O\n0.795640 0.543697 0.637250 O\n0.181082 0.043269 0.864775 O\n0.086485 0.956341 0.137958 O\n0.389620 0.361916 0.132727 O\n0.891845 0.637740 0.866467 O\n0.501744 0.137935 0.632993 O\n0.277941 0.861966 0.366143 O\n0.383849 0.301832 0.427734 O\n0.116592 0.697239 0.569731 O\n0.432525 0.196308 0.929597 O\n0.560117 0.802357 0.068844 O\n0.382840 0.087168 0.194904 O\n0.668046 0.911654 0.803001 O\n0.223173 0.412284 0.694220 O\n0.327674 0.588914 0.303007 O\n0.765238 0.140037 0.043463 O\n0.947666 0.861305 0.956719 O\n0.656394 0.360582 0.543553 O\n0.563307 0.637854 0.454053 O\n0.883612 0.390168 0.121222 O\n0.402178 0.606619 0.878271 O\n0.019972 0.110039 0.626583 O\n0.755342 0.892385 0.374578 O\n",
"nsites": 38,
"nelements": 4,
"elements": [
"Na",
"Al",
"Si",
"O"
],
"chemical_system": "Al-Na-O-Si",
"density": 2.1656187525976196,
"density_atomic": 0.06586839003096673,
"volume": 576.9079824500803,
"volume_molar": 9.142687041794721,
"formula_full": "Na4 Al4 Si6 O24",
"formula_reduced": "Na2Al2(SiO4)3",
"formula_anonymous": "A2B2C3D12",
"energy": -270.44763163,
"energy_per_atom": -7.117042937631578,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -253.95963163,
"band_gap": 0.0213,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 8.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:10.056000Z",
"spacegroup": 1
},
{
"id": "mp-1187896",
"created_at": "2022-09-04T14:43:59.888221Z",
"structure_string": "Yb1 Mg16 Al12\n1.0\n7.253145 -4.187605 2.961084\n0.122872 8.729913 3.161734\n-7.498890 -4.471367 3.161734\nYb Mg Al\n1 16 12\ndirect\n0.374017 0.000000 0.000000 Yb\n0.610914 0.329719 0.000000 Mg\n0.314655 0.600853 0.000000 Mg\n0.996178 0.340312 0.000000 Mg\n0.996661 0.000000 0.000000 Mg\n0.687652 0.686449 0.293115 Mg\n0.001202 0.606666 0.313550 Mg\n0.610913 0.000000 0.329720 Mg\n0.996178 0.000000 0.340312 Mg\n0.394538 0.706885 0.393335 Mg\n0.713801 0.399147 0.399147 Mg\n0.314655 0.000000 0.600853 Mg\n0.001203 0.313550 0.606666 Mg\n0.655865 0.659687 0.659687 Mg\n0.281193 0.670281 0.670281 Mg\n0.687652 0.293115 0.686449 Mg\n0.394538 0.393335 0.706885 Mg\n0.631857 0.819342 0.000000 Al\n0.811363 0.637781 0.000000 Al\n0.363421 0.362920 0.179512 Al\n0.812512 0.180658 0.180658 Al\n0.183908 0.820488 0.183407 Al\n0.173581 0.362219 0.362219 Al\n0.363420 0.179512 0.362920 Al\n0.000499 0.816592 0.637080 Al\n0.811363 0.000000 0.637781 Al\n0.000499 0.637081 0.816592 Al\n0.631856 0.000000 0.819342 Al\n0.183908 0.183407 0.820487 Al\n",
"nsites": 29,
"nelements": 3,
"elements": [
"Yb",
"Mg",
"Al"
],
"chemical_system": "Al-Mg-Yb",
"density": 2.468213983511846,
"density_atomic": 0.04866825980394387,
"volume": 595.8709047092324,
"volume_molar": 12.373856768784636,
"formula_full": "Yb1 Mg16 Al12",
"formula_reduced": "Yb(Mg4Al3)4",
"formula_anonymous": "AB12C16",
"energy": -73.51117442,
"energy_per_atom": -2.534868083448276,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -73.51117442,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0013367,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:11.981000Z",
"spacegroup": 160
},
{
"id": "mp-510007",
"created_at": "2022-09-04T14:43:59.899946Z",
"structure_string": "K4 Pu4 P8 S28\n1.0\n12.446927 0.000000 0.000000\n0.000000 9.077996 0.000000\n0.000000 0.023858 9.789800\nK Pu P S\n4 4 8 28\ndirect\n0.306918 0.132429 0.394756 K\n0.806918 0.367571 0.605244 K\n0.693082 0.867571 0.605244 K\n0.193082 0.632429 0.394756 K\n0.360071 0.892722 0.859121 Pu\n0.860071 0.607278 0.140879 Pu\n0.639929 0.107278 0.140879 Pu\n0.139929 0.392722 0.859121 Pu\n0.462912 0.804058 0.185238 P\n0.962912 0.695942 0.814762 P\n0.537088 0.195942 0.814762 P\n0.037088 0.304058 0.185238 P\n0.104102 0.023440 0.727725 P\n0.604102 0.476560 0.272275 P\n0.895898 0.976560 0.272275 P\n0.395898 0.523440 0.727725 P\n0.556448 0.826506 0.015461 S\n0.056448 0.673494 0.984539 S\n0.443552 0.173494 0.984539 S\n0.943552 0.326506 0.015461 S\n0.475092 0.065309 0.666851 S\n0.975092 0.434691 0.333149 S\n0.524908 0.934691 0.333149 S\n0.024908 0.565309 0.666851 S\n0.306406 0.854082 0.146040 S\n0.806406 0.645918 0.853960 S\n0.693594 0.145918 0.853960 S\n0.193594 0.354082 0.146040 S\n0.443118 0.713131 0.636826 S\n0.943118 0.786869 0.363174 S\n0.556882 0.286869 0.363174 S\n0.056882 0.213131 0.636826 S\n0.173060 0.076526 0.910201 S\n0.673060 0.423474 0.089799 S\n0.826940 0.923474 0.089799 S\n0.326940 0.576526 0.910201 S\n0.211748 0.890012 0.633498 S\n0.711748 0.609988 0.366502 S\n0.788252 0.109988 0.366502 S\n0.288252 0.390012 0.633498 S\n0.948830 0.921759 0.752085 S\n0.448830 0.578241 0.247915 S\n0.051170 0.078241 0.247915 S\n0.551170 0.421759 0.752085 S\n",
"nsites": 44,
"nelements": 4,
"elements": [
"K",
"Pu",
"P",
"S"
],
"chemical_system": "K-P-Pu-S",
"density": 3.4196172294229656,
"density_atomic": 0.03977651477256731,
"volume": 1106.180374313375,
"volume_molar": 15.139940727419622,
"formula_full": "K4 Pu4 P8 S28",
"formula_reduced": "KPuP2S7",
"formula_anonymous": "ABC2D7",
"energy": -269.81669451,
"energy_per_atom": -6.1321976025,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -255.73269451,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 19.9999997,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:12.584000Z",
"spacegroup": 14
},
{
"id": "mp-773165",
"created_at": "2022-09-04T14:43:59.983223Z",
"structure_string": "Li4 Co5 Cu1 O12\n1.0\n4.258149 2.466692 0.000000\n-4.258149 2.466692 0.000000\n0.000000 0.160660 9.921523\nLi Co Cu O\n4 5 1 12\ndirect\n0.338765 0.830729 0.748461 Li\n0.169271 0.661235 0.251539 Li\n0.830729 0.338765 0.748461 Li\n0.661235 0.169271 0.251539 Li\n0.164983 0.835017 0.500000 Co\n0.664360 0.335640 0.000000 Co\n0.335640 0.664360 0.000000 Co\n0.835017 0.164983 0.500000 Co\n0.500000 0.500000 0.500000 Co\n0.000000 0.000000 0.000000 Cu\n0.339249 0.991069 0.105046 O\n0.008931 0.660751 0.894954 O\n0.496194 0.831769 0.398715 O\n0.831769 0.496194 0.398715 O\n0.168231 0.503806 0.601285 O\n0.820208 0.820208 0.597715 O\n0.503806 0.168231 0.601285 O\n0.991069 0.339249 0.105046 O\n0.665834 0.665834 0.097592 O\n0.660751 0.008931 0.894954 O\n0.334166 0.334166 0.902408 O\n0.179792 0.179792 0.402285 O\n",
"nsites": 22,
"nelements": 4,
"elements": [
"Li",
"Co",
"Cu",
"O"
],
"chemical_system": "Co-Cu-Li-O",
"density": 4.604784973214661,
"density_atomic": 0.10555493976848872,
"volume": 208.42226851961743,
"volume_molar": 5.705219266107514,
"formula_full": "Li4 Co5 Cu1 O12",
"formula_reduced": "Li4Co5CuO12",
"formula_anonymous": "AB4C5D12",
"energy": -138.93761667,
"energy_per_atom": -6.315346212272728,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -122.50361667,
"band_gap": 0.0777999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.2078122,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:10.695000Z",
"spacegroup": 12
},
{
"id": "mp-1190359",
"created_at": "2022-09-04T14:44:00.016601Z",
"structure_string": "Ba2 Al4 O12\n1.0\n3.474703 4.431863 0.000000\n-3.474703 4.431863 0.000000\n0.000000 4.420611 9.800707\nBa Al O\n2 4 12\ndirect\n0.237182 0.762818 0.500000 Ba\n0.985249 0.014751 0.000000 Ba\n0.759142 0.135292 0.337890 Al\n0.864708 0.240858 0.662110 Al\n0.346407 0.223935 0.162294 Al\n0.776065 0.653593 0.837706 Al\n0.598440 0.090933 0.235079 O\n0.909067 0.401560 0.764921 O\n0.083175 0.077963 0.265290 O\n0.922037 0.916825 0.734710 O\n0.669890 0.927870 0.506776 O\n0.072130 0.330110 0.493224 O\n0.419569 0.187893 0.993559 O\n0.812107 0.580431 0.006441 O\n0.616618 0.420938 0.392351 O\n0.579062 0.383382 0.607649 O\n0.263380 0.564857 0.104583 O\n0.435143 0.736620 0.895417 O\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Ba",
"Al",
"O"
],
"chemical_system": "Al-Ba-O",
"density": 3.160842524665765,
"density_atomic": 0.059632235099432676,
"volume": 301.85016493153796,
"volume_molar": 10.098801009149653,
"formula_full": "Ba2 Al4 O12",
"formula_reduced": "BaAl2O6",
"formula_anonymous": "AB2C6",
"energy": -118.42542814,
"energy_per_atom": -6.579190452222222,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -110.18142814,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.061076,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:12.483000Z",
"spacegroup": 43
},
{
"id": "mp-1229135",
"created_at": "2022-09-04T14:44:00.101091Z",
"structure_string": "Al16 B8 O36\n1.0\n0.000000 -5.592724 0.000000\n-7.486298 -2.796362 0.138086\n0.038034 0.000000 -15.164706\nAl B O\n16 8 36\ndirect\n0.188752 0.622496 0.158647 Al\n0.811248 0.377504 0.841353 Al\n0.326708 0.346584 0.339138 Al\n0.673292 0.653416 0.660862 Al\n0.429602 0.140796 0.068439 Al\n0.570398 0.859204 0.931561 Al\n0.500000 0.500000 0.000000 Al\n0.000000 0.500000 0.000000 Al\n0.256482 0.999927 0.243869 Al\n0.743591 0.999927 0.243869 Al\n0.743518 0.000073 0.756131 Al\n0.256409 0.000073 0.756131 Al\n0.134684 0.730633 0.340531 Al\n0.865316 0.269367 0.659469 Al\n0.500000 0.500000 0.500000 Al\n0.000000 0.500000 0.500000 Al\n0.621954 0.756093 0.116505 B\n0.378046 0.243907 0.883495 B\n0.609265 0.781469 0.389628 B\n0.390735 0.218531 0.610372 B\n0.897207 0.205587 0.103528 B\n0.102793 0.794413 0.896472 B\n0.866490 0.267021 0.363935 B\n0.133510 0.732979 0.636065 B\n0.235361 0.529277 0.267852 O\n0.764639 0.470723 0.732148 O\n0.461610 0.641759 0.105501 O\n0.896631 0.641759 0.105501 O\n0.538390 0.358241 0.894499 O\n0.103369 0.358241 0.894499 O\n0.361513 0.845733 0.357188 O\n0.792754 0.845733 0.357188 O\n0.638487 0.154267 0.642812 O\n0.207246 0.154267 0.642812 O\n0.204618 0.590763 0.437157 O\n0.795382 0.409237 0.562843 O\n0.148730 0.133099 0.134690 O\n0.718171 0.133099 0.134690 O\n0.851270 0.866901 0.865310 O\n0.281829 0.866901 0.865310 O\n0.675106 0.649788 0.453048 O\n0.324894 0.350212 0.546952 O\n0.169054 0.661891 0.957140 O\n0.830946 0.338109 0.042860 O\n0.428114 0.143772 0.281996 O\n0.571886 0.856228 0.718004 O\n0.571981 0.856038 0.200240 O\n0.428019 0.143962 0.799760 O\n0.044677 0.336588 0.397575 O\n0.618735 0.336588 0.397575 O\n0.955323 0.663412 0.602425 O\n0.381265 0.663412 0.602425 O\n0.931109 0.137782 0.298988 O\n0.068891 0.862218 0.701012 O\n0.303596 0.392807 0.061835 O\n0.696404 0.607193 0.938165 O\n0.077845 0.844309 0.224726 O\n0.922155 0.155691 0.775274 O\n0.555496 0.889009 0.048684 O\n0.444504 0.110991 0.951316 O\n",
"nsites": 60,
"nelements": 3,
"elements": [
"Al",
"B",
"O"
],
"chemical_system": "Al-B-O",
"density": 2.8617382142840375,
"density_atomic": 0.09450327274312084,
"volume": 634.8986469822291,
"volume_molar": 6.372415034100889,
"formula_full": "Al16 B8 O36",
"formula_reduced": "Al4B2O9",
"formula_anonymous": "A2B4C9",
"energy": -487.34332674,
"energy_per_atom": -8.122388779,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -462.61132674,
"band_gap": 4.357800000000001,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0007223,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:25.978000Z",
"spacegroup": 12
},
{
"id": "mp-1213901",
"created_at": "2022-09-04T14:43:59.888783Z",
"structure_string": "Ce4 Re6 O19\n1.0\n-4.517932 4.517932 4.517932\n4.517932 -4.517932 4.517932\n4.517932 4.517932 -4.517932\nCe Re O\n4 6 19\ndirect\n0.687723 0.687723 0.687723 Ce\n0.312277 0.000000 0.000000 Ce\n0.000000 0.312277 0.000000 Ce\n0.000000 0.000000 0.312277 Ce\n0.366094 0.866094 0.500000 Re\n0.633906 0.133906 0.500000 Re\n0.866094 0.500000 0.366094 Re\n0.133906 0.500000 0.633906 Re\n0.500000 0.366094 0.866094 Re\n0.500000 0.633906 0.133906 Re\n0.683324 0.683324 0.000000 O\n0.316676 0.316676 0.000000 O\n0.683324 0.000000 0.683324 O\n0.316676 0.000000 0.316676 O\n0.000000 0.683324 0.683324 O\n0.000000 0.316676 0.316676 O\n0.000000 0.000000 0.000000 O\n0.355655 0.618644 0.300048 O\n0.644345 0.944392 0.262988 O\n0.681404 0.381356 0.737012 O\n0.618644 0.300048 0.355655 O\n0.318596 0.055608 0.699952 O\n0.944392 0.262988 0.644345 O\n0.381356 0.737012 0.681404 O\n0.055608 0.699952 0.318596 O\n0.300048 0.355655 0.618644 O\n0.737012 0.681404 0.381356 O\n0.699952 0.318596 0.055608 O\n0.262988 0.644345 0.944392 O\n",
"nsites": 29,
"nelements": 3,
"elements": [
"Ce",
"Re",
"O"
],
"chemical_system": "Ce-O-Re",
"density": 8.92086078600361,
"density_atomic": 0.07861744699688127,
"volume": 368.87486312230953,
"volume_molar": 7.6600563743044185,
"formula_full": "Ce4 Re6 O19",
"formula_reduced": "Ce4Re6O19",
"formula_anonymous": "A4B6C19",
"energy": -268.13031388,
"energy_per_atom": -9.245872892413793,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -255.07731388,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9818215,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:32.706000Z",
"spacegroup": 197
},
{
"id": "mp-754886",
"created_at": "2022-09-04T14:43:59.899928Z",
"structure_string": "Mn1 Sb3 P4 O16\n1.0\n6.702514 0.000000 0.000000\n0.000000 4.990134 0.000000\n0.000000 0.234918 10.294031\nMn Sb P O\n1 3 4 16\ndirect\n0.500000 0.930559 0.720488 Mn\n0.000000 0.061051 0.281835 Sb\n0.000000 0.444264 0.786321 Sb\n0.500000 0.545026 0.216163 Sb\n0.500000 0.100774 0.409487 P\n0.500000 0.383630 0.895774 P\n0.000000 0.633845 0.090553 P\n0.000000 0.884612 0.604231 P\n0.500000 0.161290 0.552880 O\n0.322072 0.247262 0.332492 O\n0.677928 0.247262 0.332492 O\n0.000000 0.192910 0.615877 O\n0.000000 0.328188 0.098654 O\n0.317159 0.253495 0.822332 O\n0.682841 0.253495 0.822332 O\n0.500000 0.293132 0.040768 O\n0.000000 0.730365 0.947136 O\n0.821619 0.762499 0.169716 O\n0.178381 0.762499 0.169716 O\n0.500000 0.687306 0.881250 O\n0.500000 0.797577 0.388686 O\n0.820501 0.744923 0.680005 O\n0.179499 0.744923 0.680005 O\n0.000000 0.809113 0.460803 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Mn",
"Sb",
"P",
"O"
],
"chemical_system": "Mn-O-P-Sb",
"density": 3.8588673910825193,
"density_atomic": 0.06970691011235072,
"volume": 344.29872104957445,
"volume_molar": 8.639230673535469,
"formula_full": "Mn1 Sb3 P4 O16",
"formula_reduced": "MnSb3(PO4)4",
"formula_anonymous": "AB3C4D16",
"energy": -177.46841426,
"energy_per_atom": -7.394517260833333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -164.80841426,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.2674952,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:10.038000Z",
"spacegroup": 6
}
]
}