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=id&page=10238",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=id&page=10236",
"results": [
{
"id": "mp-754391",
"created_at": "2022-09-04T14:47:10.255927Z",
"structure_string": "Li8 Ti4 Fe4 O16\n1.0\n-0.000199 3.106443 -5.087233\n8.673493 4.155476 2.538310\n1.699568 -2.688203 -5.134095\nLi Ti Fe O\n8 4 4 16\ndirect\n0.000019 0.999978 0.999964 Li\n0.499965 0.000022 0.000036 Li\n0.250005 0.500005 0.500007 Li\n0.750013 0.499995 0.499992 Li\n0.249993 0.500000 0.000000 Li\n0.750003 0.500000 0.000000 Li\n0.499973 0.000013 0.500006 Li\n0.000033 0.999986 0.499992 Li\n0.875039 0.750002 0.249988 Ti\n0.374979 0.750001 0.249976 Ti\n0.125024 0.249998 0.750019 Ti\n0.624960 0.249998 0.750014 Ti\n0.624988 0.250007 0.250026 Fe\n0.875005 0.749995 0.749981 Fe\n0.125009 0.250001 0.249976 Fe\n0.374992 0.749998 0.750025 Fe\n0.451050 0.364711 0.097701 O\n0.951115 0.364768 0.097575 O\n0.701156 0.864726 0.597677 O\n0.201187 0.864763 0.597611 O\n0.798948 0.135284 0.402299 O\n0.298893 0.135228 0.402411 O\n0.048848 0.635279 0.902318 O\n0.548803 0.635241 0.902405 O\n0.177875 0.865374 0.144248 O\n0.677906 0.865379 0.144272 O\n0.427890 0.365380 0.644272 O\n0.927848 0.365376 0.644259 O\n0.072102 0.634620 0.355729 O\n0.572123 0.634623 0.355741 O\n0.322152 0.134626 0.855751 O\n0.822104 0.134622 0.855729 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Li",
"Ti",
"Fe",
"O"
],
"chemical_system": "Fe-Li-O-Ti",
"density": 3.9381094178078015,
"density_atomic": 0.10447993960300332,
"volume": 306.27889068075365,
"volume_molar": 5.7639205984254716,
"formula_full": "Li8 Ti4 Fe4 O16",
"formula_reduced": "Li2TiFeO4",
"formula_anonymous": "ABC2D4",
"energy": -241.85040529,
"energy_per_atom": -7.5578251653125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -221.83440529,
"band_gap": 0.5253999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.42e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:58.366000Z",
"spacegroup": 10
},
{
"id": "mp-754392",
"created_at": "2022-09-04T14:45:57.772370Z",
"structure_string": "Ba1 Eu1 O2\n1.0\n6.351551 -1.876246 0.000000\n6.351551 1.876246 0.000000\n5.797309 0.000000 3.202141\nBa Eu O\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Ba\n0.500000 0.500000 0.500000 Eu\n0.239664 0.239664 0.239664 O\n0.760336 0.760336 0.760336 O\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Ba",
"Eu",
"O"
],
"chemical_system": "Ba-Eu-O",
"density": 6.990464260918977,
"density_atomic": 0.05241070182937829,
"volume": 76.32029071127302,
"volume_molar": 11.490288337685168,
"formula_full": "Ba1 Eu1 O2",
"formula_reduced": "BaEuO2",
"formula_anonymous": "ABC2",
"energy": -33.87775095,
"energy_per_atom": -8.4694377375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -32.50375095,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.9846377,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:12.347000Z",
"spacegroup": 166
},
{
"id": "mp-754393",
"created_at": "2022-09-04T14:48:06.963961Z",
"structure_string": "Li5 Mn7 O12\n1.0\n4.549138 2.612427 0.000000\n-4.549138 2.612427 0.000000\n0.000000 1.762800 9.816273\nLi Mn O\n5 7 12\ndirect\n0.841886 0.664100 0.753009 Li\n0.667934 0.843693 0.245180 Li\n0.335900 0.158114 0.246991 Li\n0.156307 0.332066 0.754820 Li\n0.084544 0.915456 0.000000 Li\n0.921298 0.078702 0.500000 Mn\n0.001735 0.508814 0.244172 Mn\n0.750712 0.249288 0.000000 Mn\n0.491186 0.998265 0.755828 Mn\n0.578587 0.421413 0.500000 Mn\n0.422413 0.577587 0.000000 Mn\n0.250060 0.749940 0.500000 Mn\n0.017781 0.224805 0.119334 O\n0.775195 0.982219 0.880666 O\n0.889661 0.391648 0.617545 O\n0.608352 0.110339 0.382455 O\n0.706051 0.517750 0.115361 O\n0.482250 0.293949 0.884639 O\n0.548815 0.724466 0.625063 O\n0.275534 0.451185 0.374937 O\n0.387592 0.872350 0.118574 O\n0.127650 0.612408 0.881426 O\n0.218382 0.039825 0.630627 O\n0.960175 0.781618 0.369373 O\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Li",
"Mn",
"O"
],
"chemical_system": "Li-Mn-O",
"density": 4.350389072325928,
"density_atomic": 0.10286351076257605,
"volume": 233.31888851621537,
"volume_molar": 5.854496619214151,
"formula_full": "Li5 Mn7 O12",
"formula_reduced": "Li5Mn7O12",
"formula_anonymous": "A5B7C12",
"energy": -183.16268279,
"energy_per_atom": -7.631778449583333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -163.24268279,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 29.9991277,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:24.581000Z",
"spacegroup": 5
},
{
"id": "mp-754394",
"created_at": "2022-09-04T14:47:26.328760Z",
"structure_string": "Mn6 O2 F10\n1.0\n3.514573 4.736039 0.000000\n-3.514573 4.736039 0.000000\n0.000000 2.504500 6.914188\nMn O F\n6 2 10\ndirect\n0.337041 0.337041 0.166794 Mn\n0.000000 0.000000 0.000000 Mn\n0.312125 0.312125 0.652776 Mn\n0.000000 0.000000 0.500000 Mn\n0.662959 0.662959 0.833206 Mn\n0.687875 0.687875 0.347224 Mn\n0.918379 0.918379 0.285963 O\n0.081621 0.081621 0.714037 O\n0.297545 0.702455 0.000000 F\n0.637709 0.021080 0.652240 F\n0.546167 0.546167 0.641578 F\n0.228248 0.228248 0.963571 F\n0.771752 0.771752 0.036429 F\n0.453833 0.453833 0.358422 F\n0.021080 0.637709 0.652240 F\n0.702455 0.297545 0.000000 F\n0.362291 0.978920 0.347760 F\n0.978920 0.362291 0.347760 F\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Mn",
"O",
"F"
],
"chemical_system": "F-Mn-O",
"density": 3.9794502333761663,
"density_atomic": 0.07820121254549756,
"volume": 230.17545910208975,
"volume_molar": 7.700827856724487,
"formula_full": "Mn6 O2 F10",
"formula_reduced": "Mn3OF5",
"formula_anonymous": "AB3C5",
"energy": -133.09515297000002,
"energy_per_atom": -7.394175165000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -117.09315297,
"band_gap": 0.3839999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 28.0020428,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:06.658000Z",
"spacegroup": 12
},
{
"id": "mp-754396",
"created_at": "2022-09-04T14:46:34.671629Z",
"structure_string": "Li10 Mn8 O16\n1.0\n2.905095 -5.622000 0.000000\n2.905095 5.622000 0.000000\n0.000000 0.000000 10.086753\nLi Mn O\n10 8 16\ndirect\n0.875223 0.687074 0.060971 Li\n0.158394 0.841606 0.273500 Li\n0.292775 0.707225 0.059197 Li\n0.312926 0.124777 0.060971 Li\n0.687074 0.875223 0.560971 Li\n0.841606 0.158394 0.773500 Li\n0.124777 0.312926 0.560971 Li\n0.707225 0.292775 0.559197 Li\n0.472752 0.527248 0.981476 Li\n0.527248 0.472752 0.481476 Li\n0.180442 0.819558 0.527058 Mn\n0.819558 0.180442 0.027058 Mn\n0.322519 0.677481 0.787022 Mn\n0.831359 0.670917 0.784598 Mn\n0.329083 0.168641 0.784598 Mn\n0.670917 0.831359 0.284598 Mn\n0.168641 0.329083 0.284598 Mn\n0.677481 0.322519 0.287022 Mn\n0.370413 0.629587 0.407376 O\n0.019788 0.500283 0.666496 O\n0.849812 0.623718 0.405217 O\n0.136734 0.863266 0.903571 O\n0.499717 0.980212 0.666496 O\n0.014163 0.985837 0.671883 O\n0.623718 0.849812 0.905217 O\n0.376282 0.150188 0.405217 O\n0.985837 0.014163 0.171883 O\n0.500283 0.019788 0.166496 O\n0.863266 0.136734 0.403571 O\n0.150188 0.376282 0.905217 O\n0.980212 0.499717 0.166496 O\n0.629587 0.370413 0.907376 O\n0.482069 0.517931 0.171095 O\n0.517931 0.482069 0.671095 O\n",
"nsites": 34,
"nelements": 3,
"elements": [
"Li",
"Mn",
"O"
],
"chemical_system": "Li-Mn-O",
"density": 3.854995709527155,
"density_atomic": 0.10319207729857832,
"volume": 329.4826588442795,
"volume_molar": 5.835855733939148,
"formula_full": "Li10 Mn8 O16",
"formula_reduced": "Li5Mn4O8",
"formula_anonymous": "A4B5C8",
"energy": -241.85262486,
"energy_per_atom": -7.113312495882353,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -217.51662486,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 33.999539,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:41.097000Z",
"spacegroup": 36
},
{
"id": "mp-754397",
"created_at": "2022-09-04T14:41:49.003387Z",
"structure_string": "Na12 Co4 O12\n1.0\n7.679333 0.000000 0.000000\n0.000000 6.095901 0.000000\n0.000000 6.018793 8.997514\nNa Co O\n12 4 12\ndirect\n0.731651 0.609749 0.273814 Na\n0.842516 0.959785 0.932676 Na\n0.968266 0.206237 0.539480 Na\n0.468266 0.793763 0.960520 Na\n0.231651 0.390251 0.226186 Na\n0.342516 0.040215 0.567324 Na\n0.657484 0.959785 0.432676 Na\n0.768349 0.609749 0.773814 Na\n0.531734 0.206237 0.039480 Na\n0.031734 0.793763 0.460520 Na\n0.157484 0.040215 0.067324 Na\n0.268349 0.390251 0.726186 Na\n0.649939 0.282479 0.646089 Co\n0.149939 0.717521 0.853911 Co\n0.850061 0.282479 0.146089 Co\n0.350061 0.717521 0.353911 Co\n0.418974 0.754921 0.186016 O\n0.223393 0.444743 0.488512 O\n0.135487 0.984563 0.875122 O\n0.635487 0.015437 0.624878 O\n0.723393 0.555257 0.011488 O\n0.918974 0.245079 0.313984 O\n0.081026 0.754921 0.686016 O\n0.276607 0.444743 0.988512 O\n0.364513 0.984563 0.375122 O\n0.864513 0.015437 0.124878 O\n0.776607 0.555257 0.511488 O\n0.581026 0.245079 0.813984 O\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Na",
"Co",
"O"
],
"chemical_system": "Co-Na-O",
"density": 2.7739123033949515,
"density_atomic": 0.0664774105964519,
"volume": 421.19570766636394,
"volume_molar": 9.058927996695195,
"formula_full": "Na12 Co4 O12",
"formula_reduced": "Na3CoO3",
"formula_anonymous": "AB3C3",
"energy": -144.62268577,
"energy_per_atom": -5.165095920357143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -129.82668577,
"band_gap": 1.4763000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0005056,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:30.503000Z",
"spacegroup": 14
},
{
"id": "mp-754399",
"created_at": "2022-09-04T14:42:28.883194Z",
"structure_string": "Na8 Cu2 O6\n1.0\n2.863872 5.625323 0.000000\n-2.863872 5.625323 0.000000\n0.000000 3.336606 7.405091\nNa Cu O\n8 2 6\ndirect\n0.804892 0.234196 0.100882 Na\n0.263499 0.608049 0.289519 Na\n0.369115 0.058537 0.195180 Na\n0.769833 0.462013 0.379817 Na\n0.234196 0.804892 0.600882 Na\n0.608049 0.263499 0.789519 Na\n0.058537 0.369115 0.695180 Na\n0.462013 0.769833 0.879817 Na\n0.991759 0.700472 0.002470 Cu\n0.700472 0.991759 0.502470 Cu\n0.347578 0.446345 0.045286 O\n0.690206 0.676243 0.084977 O\n0.004656 0.024367 0.360010 O\n0.446345 0.347578 0.545286 O\n0.676243 0.690206 0.584977 O\n0.024367 0.004656 0.860010 O\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Na",
"Cu",
"O"
],
"chemical_system": "Cu-Na-O",
"density": 2.8326246965328385,
"density_atomic": 0.06705922337991321,
"volume": 238.59506856133095,
"volume_molar": 8.98033179698866,
"formula_full": "Na8 Cu2 O6",
"formula_reduced": "Na4CuO3",
"formula_anonymous": "AB3C4",
"energy": -70.49217689,
"energy_per_atom": -4.405761055625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -66.37017689,
"band_gap": 0.4404999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9999621,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:53.258000Z",
"spacegroup": 9
},
{
"id": "mp-7544",
"created_at": "2022-09-04T14:43:39.075079Z",
"structure_string": "Zr3 Si3 Ru3\n1.0\n3.355306 -5.811561 0.000000\n3.355306 5.811561 0.000000\n0.000000 0.000000 3.728055\nZr Si Ru\n3 3 3\ndirect\n0.414793 0.414793 0.500000 Zr\n0.585207 0.000000 0.500000 Zr\n0.000000 0.585207 0.500000 Zr\n0.000000 0.000000 0.500000 Si\n0.666667 0.333333 0.000000 Si\n0.333333 0.666667 0.000000 Si\n0.000000 0.244258 0.000000 Ru\n0.244258 0.000000 0.000000 Ru\n0.755742 0.755742 0.000000 Ru\n",
"nsites": 9,
"nelements": 3,
"elements": [
"Zr",
"Si",
"Ru"
],
"chemical_system": "Ru-Si-Zr",
"density": 7.550997125152835,
"density_atomic": 0.061902083789654117,
"volume": 145.3909052655219,
"volume_molar": 9.7284944081422,
"formula_full": "Zr3 Si3 Ru3",
"formula_reduced": "ZrSiRu",
"formula_anonymous": "ABC",
"energy": -77.99339313,
"energy_per_atom": -8.66593257,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -78.20639313,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0016889,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:14.781000Z",
"spacegroup": 189
},
{
"id": "mp-754400",
"created_at": "2022-09-04T14:46:55.676308Z",
"structure_string": "K2 V2 O4\n1.0\n3.089924 -0.000118 0.000080\n1.545224 -2.669486 6.178576\n0.000209 -5.472088 -0.067550\nK V O\n2 2 4\ndirect\n0.250008 0.499999 0.250008 K\n0.750005 0.500001 0.749992 K\n0.499995 0.000000 0.500000 V\n0.999997 0.000000 0.000000 V\n0.413239 0.173521 0.079746 O\n0.913215 0.173546 0.579741 O\n0.586748 0.826479 0.920254 O\n0.086772 0.826454 0.420259 O\n",
"nsites": 8,
"nelements": 3,
"elements": [
"K",
"V",
"O"
],
"chemical_system": "K-O-V",
"density": 3.8590441257156325,
"density_atomic": 0.07617166021944473,
"volume": 105.02593716551027,
"volume_molar": 7.906012213270229,
"formula_full": "K2 V2 O4",
"formula_reduced": "KVO2",
"formula_anonymous": "ABC2",
"energy": -57.52329150999999,
"energy_per_atom": -7.190411438749999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -51.37529151,
"band_gap": 1.0393,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.8e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:51.786000Z",
"spacegroup": 164
},
{
"id": "mp-754401",
"created_at": "2022-09-04T14:48:27.541397Z",
"structure_string": "Al4 O6\n1.0\n2.770164 -4.864367 0.000000\n2.770164 4.864367 0.000000\n0.000000 0.000000 4.968741\nAl O\n4 6\ndirect\n0.004598 0.670634 0.931139 Al\n0.670634 0.004598 0.931139 Al\n0.329366 0.995402 0.431139 Al\n0.995402 0.329366 0.431139 Al\n0.228431 0.228431 0.494320 O\n0.097757 0.660364 0.585571 O\n0.660364 0.097757 0.585571 O\n0.339636 0.902243 0.085571 O\n0.902243 0.339636 0.085571 O\n0.771569 0.771569 0.994320 O\n",
"nsites": 10,
"nelements": 2,
"elements": [
"Al",
"O"
],
"chemical_system": "Al-O",
"density": 2.5287517158520476,
"density_atomic": 0.07467785419823673,
"volume": 133.90850751354498,
"volume_molar": 8.064158812080853,
"formula_full": "Al4 O6",
"formula_reduced": "Al2O3",
"formula_anonymous": "A2B3",
"energy": -78.47957841,
"energy_per_atom": -7.847957841,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -74.35757841,
"band_gap": 4.2347,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 1.24e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:13.371000Z",
"spacegroup": 36
},
{
"id": "mp-754402",
"created_at": "2022-09-04T14:47:38.050598Z",
"structure_string": "Li4 Mn2 V2 O8\n1.0\n5.306429 -0.173264 -0.103120\n-1.882823 5.792809 0.120580\n0.002503 -3.039168 4.979624\nLi Mn V O\n4 2 2 8\ndirect\n0.999807 0.000182 0.501358 Li\n0.000304 0.000013 0.998689 Li\n0.000556 0.501258 0.500521 Li\n0.999619 0.498860 0.999466 Li\n0.499959 0.000083 0.749957 Mn\n0.500039 0.999914 0.249994 Mn\n0.500041 0.500037 0.749979 V\n0.500064 0.500013 0.250019 V\n0.714792 0.238400 0.619762 O\n0.714803 0.238443 0.118031 O\n0.284926 0.761389 0.880285 O\n0.285063 0.761406 0.382065 O\n0.743710 0.733024 0.616130 O\n0.741053 0.734739 0.116993 O\n0.256367 0.267019 0.883822 O\n0.258896 0.265221 0.382930 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Li",
"Mn",
"V",
"O"
],
"chemical_system": "Li-Mn-O-V",
"density": 3.9939480554231577,
"density_atomic": 0.10471149018982835,
"volume": 152.80080505963647,
"volume_molar": 5.751174726940319,
"formula_full": "Li4 Mn2 V2 O8",
"formula_reduced": "Li2MnVO4",
"formula_anonymous": "ABC2D4",
"energy": -120.7090696,
"energy_per_atom": -7.54431685,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -108.4770696,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9990469,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:19.379000Z",
"spacegroup": 10
},
{
"id": "mp-754403",
"created_at": "2022-09-04T14:41:04.757056Z",
"structure_string": "Zr2 O4\n1.0\n-2.031493 2.031493 5.392588\n2.031493 -2.031493 5.392588\n2.031493 2.031493 -5.392588\nZr O\n2 4\ndirect\n0.000000 0.000000 0.000000 Zr\n0.750000 0.250000 0.500000 Zr\n0.798211 0.798211 0.000000 O\n0.201789 0.201789 0.000000 O\n0.951789 0.451789 0.500000 O\n0.548211 0.048211 0.500000 O\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Zr",
"O"
],
"chemical_system": "O-Zr",
"density": 4.5970822436696395,
"density_atomic": 0.06740053715605135,
"volume": 89.02006205244773,
"volume_molar": 8.93485573572958,
"formula_full": "Zr2 O4",
"formula_reduced": "ZrO2",
"formula_anonymous": "AB2",
"energy": -59.67959821999999,
"energy_per_atom": -9.946599703333332,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -56.93159822,
"band_gap": 3.4821000000000004,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 6e-07,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:13.230000Z",
"spacegroup": 141
}
]
}