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=-is_magnetic&page=1735",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-is_magnetic&page=1733",
"results": [
{
"id": "mp-755686",
"created_at": "2022-09-04T14:43:54.085746Z",
"structure_string": "Li4 V2 F12\n1.0\n2.775494 -7.937099 0.000000\n2.775494 7.937099 0.000000\n0.000000 0.000000 5.614156\nLi V F\n4 2 12\ndirect\n0.865120 0.134880 0.750000 Li\n0.166059 0.833941 0.750000 Li\n0.833941 0.166059 0.250000 Li\n0.134880 0.865120 0.250000 Li\n0.378475 0.621525 0.250000 V\n0.621525 0.378475 0.750000 V\n0.510630 0.489370 0.750000 F\n0.628683 0.886168 0.020483 F\n0.628683 0.886168 0.479517 F\n0.113832 0.371317 0.020483 F\n0.113832 0.371317 0.479517 F\n0.260148 0.739852 0.250000 F\n0.739852 0.260148 0.750000 F\n0.371317 0.113832 0.979517 F\n0.886168 0.628683 0.520483 F\n0.886168 0.628683 0.979517 F\n0.371317 0.113832 0.520483 F\n0.489370 0.510630 0.250000 F\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Li",
"V",
"F"
],
"chemical_system": "F-Li-V",
"density": 2.4008435104527437,
"density_atomic": 0.0727705978881529,
"volume": 247.35264684324397,
"volume_molar": 8.275513648047694,
"formula_full": "Li4 V2 F12",
"formula_reduced": "Li2VF6",
"formula_anonymous": "AB2C6",
"energy": -104.16358528,
"energy_per_atom": -5.7868658488888896,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -95.21958528000002,
"band_gap": 2.1977,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0009443,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:31.253000Z",
"spacegroup": 63
},
{
"id": "mp-541504",
"created_at": "2022-09-04T14:43:57.612452Z",
"structure_string": "U4 Tc7 Ge6\n1.0\n-4.171883 4.171883 4.171883\n4.171883 -4.171883 4.171883\n4.171883 4.171883 -4.171883\nU Tc Ge\n4 7 6\ndirect\n0.500000 0.500000 0.500000 U\n0.000000 0.000000 0.500000 U\n0.500000 0.000000 0.000000 U\n0.000000 0.500000 0.000000 U\n0.750000 0.250000 0.500000 Tc\n0.500000 0.250000 0.750000 Tc\n0.500000 0.750000 0.250000 Tc\n0.250000 0.500000 0.750000 Tc\n0.750000 0.500000 0.250000 Tc\n0.250000 0.750000 0.500000 Tc\n0.000000 0.000000 0.000000 Tc\n0.307509 0.307509 0.000000 Ge\n0.000000 0.307509 0.307509 Ge\n0.000000 0.692491 0.692491 Ge\n0.692491 0.000000 0.692491 Ge\n0.307509 0.000000 0.307509 Ge\n0.692491 0.692491 0.000000 Ge\n",
"nsites": 17,
"nelements": 3,
"elements": [
"U",
"Tc",
"Ge"
],
"chemical_system": "Ge-Tc-U",
"density": 11.85747475176746,
"density_atomic": 0.05853189293120231,
"volume": 290.4399490373837,
"volume_molar": 10.288648561355007,
"formula_full": "U4 Tc7 Ge6",
"formula_reduced": "U4Tc7Ge6",
"formula_anonymous": "A4B6C7",
"energy": -153.01141081,
"energy_per_atom": -9.000671224117648,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -153.01141081,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.2697565,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:22.982000Z",
"spacegroup": 229
},
{
"id": "mp-1253012",
"created_at": "2022-09-04T14:43:47.191619Z",
"structure_string": "Al8 Fe6 O24\n1.0\n2.950053 4.870361 0.000000\n-2.950053 4.870361 0.000000\n0.000000 0.264365 14.096703\nAl Fe O\n8 6 24\ndirect\n0.846595 0.846595 0.956414 Al\n0.503932 0.503932 0.617139 Al\n0.174232 0.174232 0.295594 Al\n0.500955 0.500955 0.997153 Al\n0.827988 0.827988 0.333784 Al\n0.998581 0.998581 0.506199 Al\n0.826302 0.826302 0.713801 Al\n0.153886 0.153886 0.037177 Al\n0.842350 0.331789 0.826848 Fe\n0.499857 0.000029 0.502342 Fe\n0.167939 0.663555 0.166199 Fe\n0.331789 0.842350 0.826848 Fe\n0.000029 0.499857 0.502342 Fe\n0.663555 0.167939 0.166199 Fe\n0.665803 0.665803 0.922235 O\n0.332028 0.332028 0.572681 O\n0.994463 0.994463 0.255937 O\n0.518440 0.518440 0.745871 O\n0.155927 0.155927 0.423091 O\n0.845667 0.845667 0.088401 O\n0.676075 0.191685 0.920577 O\n0.324733 0.835239 0.570944 O\n0.008302 0.516861 0.257836 O\n0.191685 0.676075 0.920577 O\n0.835239 0.324733 0.570944 O\n0.516861 0.008302 0.257836 O\n0.496590 0.989768 0.755696 O\n0.113846 0.691756 0.425284 O\n0.814303 0.326415 0.079159 O\n0.989768 0.496590 0.755696 O\n0.691756 0.113846 0.425284 O\n0.326415 0.814303 0.079159 O\n0.158056 0.158056 0.911074 O\n0.838619 0.838619 0.586230 O\n0.485320 0.485320 0.230368 O\n0.992517 0.992517 0.759721 O\n0.682206 0.682206 0.423824 O\n0.333670 0.333670 0.075398 O\n",
"nsites": 38,
"nelements": 3,
"elements": [
"Al",
"Fe",
"O"
],
"chemical_system": "Al-Fe-O",
"density": 3.8324757373478864,
"density_atomic": 0.09380912380058426,
"volume": 405.07786940616677,
"volume_molar": 6.419568285065353,
"formula_full": "Al8 Fe6 O24",
"formula_reduced": "Al4(FeO4)3",
"formula_anonymous": "A3B4C12",
"energy": -286.81932943,
"energy_per_atom": -7.547877090263158,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -256.79532943,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 24.0020582,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:07.195000Z",
"spacegroup": 8
},
{
"id": "mp-1174255",
"created_at": "2022-09-04T14:43:57.613254Z",
"structure_string": "Li6 Mn2 Co2 O10\n1.0\n-2.973110 0.000000 0.000000\n1.199997 4.931272 0.000000\n-0.389145 -2.378320 -12.271230\nLi Mn Co O\n6 2 2 10\ndirect\n0.314471 0.609808 0.103047 Li\n0.898693 0.804102 0.299377 Li\n0.506763 0.997816 0.503992 Li\n0.098282 0.190148 0.702163 Li\n0.670325 0.387411 0.889788 Li\n0.418352 0.816762 0.799506 Li\n0.994273 0.998415 0.994251 Mn\n0.202479 0.400316 0.401372 Mn\n0.583700 0.193282 0.199587 Co\n0.813061 0.606239 0.609453 Co\n0.603899 0.262026 0.051314 O\n0.265779 0.479989 0.251445 O\n0.871652 0.684787 0.458968 O\n0.467206 0.872138 0.645566 O\n0.057730 0.107612 0.861996 O\n0.925113 0.919077 0.146246 O\n0.527227 0.108645 0.344025 O\n0.138053 0.318384 0.546942 O\n0.748217 0.500476 0.734207 O\n0.394723 0.742569 0.956753 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 3.963103236368545,
"density_atomic": 0.11116599607916297,
"volume": 179.91113025027636,
"volume_molar": 5.4172507532892915,
"formula_full": "Li6 Mn2 Co2 O10",
"formula_reduced": "Li3MnCoO5",
"formula_anonymous": "ABC3D5",
"energy": -131.31340266,
"energy_per_atom": -6.565670133,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -117.83140266,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.9999996,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:11.785000Z",
"spacegroup": 1
},
{
"id": "mp-1078616",
"created_at": "2022-09-04T14:43:51.978272Z",
"structure_string": "Ce2 Sb6 Pd2\n1.0\n5.466707 0.000000 0.000000\n0.000000 5.466707 0.000000\n0.000000 0.000000 9.055911\nCe Sb Pd\n2 6 2\ndirect\n0.000000 0.500000 0.238359 Ce\n0.500000 0.000000 0.761641 Ce\n0.000000 0.000000 0.000000 Sb\n0.500000 0.500000 0.000000 Sb\n0.000000 0.000000 0.500000 Sb\n0.500000 0.500000 0.500000 Sb\n0.000000 0.500000 0.618218 Sb\n0.500000 0.000000 0.381782 Sb\n0.000000 0.500000 0.908626 Pd\n0.500000 0.000000 0.091374 Pd\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Ce",
"Sb",
"Pd"
],
"chemical_system": "Ce-Pd-Sb",
"density": 7.507860292995175,
"density_atomic": 0.03695015454520359,
"volume": 270.63486264357385,
"volume_molar": 16.298012374028673,
"formula_full": "Ce2 Sb6 Pd2",
"formula_reduced": "CeSb3Pd",
"formula_anonymous": "ABC3",
"energy": -51.94749246,
"energy_per_atom": -5.194749246,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -50.79549246,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.6588493,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:24.599000Z",
"spacegroup": 129
},
{
"id": "mp-698361",
"created_at": "2022-09-04T14:43:58.903770Z",
"structure_string": "Cu2 H72 C16 N20 O16\n1.0\n3.520725 11.974728 0.000000\n-3.520725 11.974728 0.000000\n0.000000 3.643530 12.949594\nCu H C N O\n2 72 16 20 16\ndirect\n0.302033 0.697967 0.250000 Cu\n0.697967 0.302033 0.750000 Cu\n0.234058 0.614854 0.848514 H\n0.385146 0.765942 0.651486 H\n0.765942 0.385146 0.151486 H\n0.614854 0.234058 0.348514 H\n0.979619 0.858980 0.876380 H\n0.141020 0.020381 0.623620 H\n0.020381 0.141020 0.123620 H\n0.858980 0.979619 0.376380 H\n0.177403 0.923778 0.933338 H\n0.076222 0.822597 0.566662 H\n0.822597 0.076222 0.066662 H\n0.923778 0.177403 0.433338 H\n0.150192 0.892452 0.826790 H\n0.107548 0.849808 0.673210 H\n0.849808 0.107548 0.173210 H\n0.892452 0.150192 0.326790 H\n0.389446 0.693154 0.873142 H\n0.306846 0.610554 0.626858 H\n0.610554 0.306846 0.126858 H\n0.693154 0.389446 0.373142 H\n0.559411 0.139578 0.051443 H\n0.860422 0.440589 0.448557 H\n0.440589 0.860422 0.948557 H\n0.139578 0.559411 0.551443 H\n0.352719 0.376005 0.053032 H\n0.623995 0.647281 0.446968 H\n0.647281 0.623995 0.946968 H\n0.376005 0.352719 0.553032 H\n0.901908 0.802790 0.111517 H\n0.197210 0.098092 0.388483 H\n0.098092 0.197210 0.888483 H\n0.802790 0.901908 0.611517 H\n0.762659 0.843033 0.066047 H\n0.156967 0.237341 0.433953 H\n0.237341 0.156967 0.933953 H\n0.843033 0.762659 0.566047 H\n0.635856 0.975548 0.239975 H\n0.024452 0.364144 0.260025 H\n0.364144 0.024452 0.760025 H\n0.975548 0.635856 0.739975 H\n0.431170 0.170981 0.296140 H\n0.829019 0.568830 0.203860 H\n0.568830 0.829019 0.703860 H\n0.170981 0.431170 0.796140 H\n0.776075 0.678688 0.478225 H\n0.321312 0.223925 0.021775 H\n0.223925 0.321312 0.521775 H\n0.678688 0.776075 0.978225 H\n0.709762 0.851859 0.415261 H\n0.148141 0.290238 0.084739 H\n0.290238 0.148141 0.584739 H\n0.851859 0.709762 0.915261 H\n0.332540 0.741369 0.051935 H\n0.258631 0.667460 0.448065 H\n0.667460 0.258631 0.948065 H\n0.741369 0.332540 0.551935 H\n0.236673 0.551644 0.360576 H\n0.448356 0.763327 0.139424 H\n0.763327 0.448356 0.639424 H\n0.551644 0.236673 0.860576 H\n0.096440 0.496063 0.221871 H\n0.503937 0.903560 0.278129 H\n0.903560 0.503937 0.778129 H\n0.496063 0.096440 0.721871 H\n0.089694 0.523949 0.340617 H\n0.476051 0.910306 0.159383 H\n0.910306 0.476051 0.659383 H\n0.523949 0.089694 0.840617 H\n0.101611 0.649725 0.964257 H\n0.350275 0.898389 0.535743 H\n0.898389 0.350275 0.035743 H\n0.649725 0.101611 0.464257 H\n0.219634 0.687202 0.065471 C\n0.312798 0.780366 0.434529 C\n0.780366 0.312798 0.934529 C\n0.687202 0.219634 0.565471 C\n0.188623 0.573795 0.224272 C\n0.426205 0.811377 0.275728 C\n0.811377 0.426205 0.775728 C\n0.573795 0.188623 0.724272 C\n0.121104 0.715136 0.910323 C\n0.284864 0.878896 0.589677 C\n0.878896 0.284864 0.089677 C\n0.715136 0.121104 0.410323 C\n0.229487 0.815168 0.896577 C\n0.184832 0.770513 0.603423 C\n0.770513 0.184832 0.103423 C\n0.815168 0.229487 0.396577 C\n0.295196 0.700298 0.105257 N\n0.299702 0.704804 0.394743 N\n0.704804 0.299702 0.894743 N\n0.700298 0.295196 0.605257 N\n0.227583 0.604292 0.285747 N\n0.395708 0.772417 0.214253 N\n0.772417 0.395708 0.714253 N\n0.604292 0.227583 0.785747 N\n0.161235 0.482723 0.268073 N\n0.517277 0.838765 0.231927 N\n0.838765 0.517277 0.731927 N\n0.482723 0.161235 0.768073 N\n0.172760 0.619635 0.120791 N\n0.380365 0.827240 0.379209 N\n0.827240 0.380365 0.879209 N\n0.619635 0.172760 0.620791 N\n0.183343 0.743663 0.963029 N\n0.256337 0.816657 0.536971 N\n0.816657 0.256337 0.036971 N\n0.743663 0.183343 0.463029 N\n0.441525 0.262712 0.012102 O\n0.737288 0.558475 0.487898 O\n0.558475 0.737288 0.987898 O\n0.262712 0.441525 0.512102 O\n0.762270 0.894121 0.112870 O\n0.105879 0.237730 0.387130 O\n0.237730 0.105879 0.887130 O\n0.894121 0.762270 0.612870 O\n0.555410 0.025245 0.307348 O\n0.974755 0.444590 0.192652 O\n0.444590 0.974755 0.692652 O\n0.025245 0.555410 0.807348 O\n0.807245 0.733059 0.463802 O\n0.266941 0.192755 0.036198 O\n0.192755 0.266941 0.536198 O\n0.733059 0.807245 0.963802 O\n",
"nsites": 126,
"nelements": 5,
"elements": [
"Cu",
"H",
"C",
"N",
"O"
],
"chemical_system": "C-Cu-H-N-O",
"density": 1.4112179993856186,
"density_atomic": 0.11539490539106642,
"volume": 1091.902624062939,
"volume_molar": 5.2187232526352245,
"formula_full": "Cu2 H72 C16 N20 O16",
"formula_reduced": "CuH36C8(N5O4)2",
"formula_anonymous": "AB8C8D10E36",
"energy": -715.4880320599999,
"energy_per_atom": -5.678476444920634,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -704.49603206,
"band_gap": 0.9715,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 1.9255029,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:23.872000Z",
"spacegroup": 15
},
{
"id": "mp-757210",
"created_at": "2022-09-04T14:43:57.802824Z",
"structure_string": "Li24 V4 O16 F4\n1.0\n-4.696769 2.389009 0.001892\n-4.925233 -7.599023 -0.000988\n-0.116668 -4.991187 9.598447\nLi V O F\n24 4 16 4\ndirect\n0.744469 0.846642 0.741293 Li\n0.244580 0.346779 0.741212 Li\n0.246414 0.162204 0.241448 Li\n0.746307 0.662106 0.241145 Li\n0.647648 0.976983 0.243428 Li\n0.147865 0.476929 0.243248 Li\n0.345427 0.029950 0.743058 Li\n0.845392 0.529931 0.743045 Li\n0.155244 0.361563 0.001022 Li\n0.655160 0.861545 0.001095 Li\n0.596298 0.887491 0.501247 Li\n0.096118 0.387214 0.501056 Li\n0.413252 0.139294 0.504129 Li\n0.912480 0.639577 0.503896 Li\n0.341208 0.106324 0.004122 Li\n0.841108 0.606330 0.004113 Li\n0.072383 0.910446 0.450184 Li\n0.571983 0.410487 0.450025 Li\n0.127264 0.889337 0.949875 Li\n0.627181 0.389472 0.949844 Li\n0.859149 0.135293 0.061641 Li\n0.359055 0.635238 0.061503 Li\n0.952619 0.053857 0.561254 Li\n0.452373 0.554109 0.561197 Li\n0.280915 0.720537 0.741459 V\n0.710419 0.287882 0.241806 V\n0.781309 0.220552 0.741448 V\n0.210089 0.787902 0.241746 V\n0.496692 0.223626 0.099393 O\n0.996578 0.723583 0.099458 O\n0.351565 0.927180 0.598686 O\n0.851417 0.427147 0.598666 O\n0.645473 0.100054 0.392833 O\n0.145244 0.600035 0.392804 O\n0.498404 0.757795 0.892188 O\n0.998288 0.257843 0.892111 O\n0.930421 0.765423 0.617881 O\n0.430540 0.265366 0.617931 O\n0.936989 0.365635 0.117624 O\n0.436814 0.865647 0.117687 O\n0.037531 0.980043 0.252833 O\n0.537578 0.480297 0.252606 O\n0.964771 0.017454 0.752135 O\n0.464833 0.517384 0.752153 O\n0.078156 0.588330 0.895864 F\n0.578185 0.088337 0.895856 F\n0.069233 0.265827 0.395373 F\n0.567577 0.767024 0.395375 F\n",
"nsites": 48,
"nelements": 4,
"elements": [
"Li",
"V",
"O",
"F"
],
"chemical_system": "F-Li-O-V",
"density": 2.5599052149882153,
"density_atomic": 0.10535916594409019,
"volume": 455.58447212339973,
"volume_molar": 5.715820456661269,
"formula_full": "Li24 V4 O16 F4",
"formula_reduced": "Li6VO4F",
"formula_anonymous": "ABC4D6",
"energy": -278.89601382,
"energy_per_atom": -5.81033362125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -259.25601382,
"band_gap": 2.0004,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0006806,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:21.694000Z",
"spacegroup": 4
},
{
"id": "mp-759010",
"created_at": "2022-09-04T14:43:57.804239Z",
"structure_string": "Li6 V6 P12 H12 O48\n1.0\n8.044066 0.001791 -0.005225\n-4.031831 2.359966 17.734835\n4.020466 -6.970758 -0.017847\nLi V P H O\n6 6 12 12 48\ndirect\n0.246889 0.750041 0.251327 Li\n0.188970 0.573248 0.191132 Li\n0.692280 0.073251 0.689555 Li\n0.307708 0.926750 0.310477 Li\n0.811046 0.426780 0.808900 Li\n0.753089 0.249989 0.748723 Li\n0.000052 0.999973 0.999967 V\n0.086377 0.258781 0.086297 V\n0.414202 0.241487 0.413696 V\n0.500006 0.499988 0.500058 V\n0.585908 0.758656 0.586498 V\n0.913572 0.741157 0.913711 V\n0.257982 0.862461 0.686641 P\n0.241305 0.637122 0.582662 P\n0.312787 0.136981 0.082284 P\n0.418092 0.362650 0.186994 P\n0.083337 0.137145 0.740624 P\n0.186616 0.362406 0.758729 P\n0.813387 0.637627 0.241226 P\n0.916697 0.862799 0.259300 P\n0.582047 0.637363 0.813078 P\n0.687263 0.863005 0.917660 P\n0.758717 0.362926 0.417363 P\n0.741978 0.137508 0.313367 P\n0.094220 0.637139 0.976098 H\n0.976357 0.635802 0.565762 H\n0.066300 0.136128 0.475847 H\n0.523280 0.862750 0.406263 H\n0.566205 0.636572 0.092895 H\n0.406724 0.863864 0.934366 H\n0.593286 0.136133 0.065660 H\n0.476719 0.137238 0.593753 H\n0.433818 0.363434 0.907125 H\n0.933689 0.863862 0.524107 H\n0.023606 0.364211 0.434292 H\n0.905783 0.362869 0.023887 H\n0.025018 0.805410 0.084289 O\n0.031151 0.875432 0.386851 O\n0.043169 0.625815 0.113677 O\n0.083570 0.804990 0.696770 O\n0.113636 0.624093 0.468330 O\n0.457964 0.875233 0.032287 O\n0.208837 0.939489 0.799304 O\n0.205190 0.332429 0.239530 O\n0.111355 0.668035 0.795130 O\n0.385463 0.874018 0.457208 O\n0.468008 0.625378 0.042069 O\n0.198684 0.059955 0.070912 O\n0.289090 0.560113 0.572850 O\n0.416032 0.693725 0.474996 O\n0.697732 0.806024 0.025173 O\n0.260771 0.167710 0.294661 O\n0.388380 0.832665 0.739702 O\n0.196525 0.304915 0.584025 O\n0.430338 0.439897 0.300722 O\n0.072498 0.060563 0.789314 O\n0.299595 0.439462 0.709573 O\n0.524726 0.305505 0.197788 O\n0.704582 0.832020 0.388852 O\n0.760718 0.667486 0.111193 O\n0.239073 0.332461 0.888866 O\n0.295202 0.167966 0.611114 O\n0.475010 0.694412 0.802324 O\n0.700457 0.560521 0.290338 O\n0.927466 0.939431 0.210659 O\n0.569668 0.560124 0.699348 O\n0.803493 0.695061 0.415962 O\n0.611655 0.167315 0.260350 O\n0.739372 0.832304 0.705225 O\n0.583866 0.306184 0.524770 O\n0.302062 0.193977 0.974963 O\n0.710799 0.439896 0.427188 O\n0.801268 0.940043 0.929030 O\n0.532077 0.374645 0.957914 O\n0.614546 0.125965 0.542847 O\n0.888605 0.331939 0.205013 O\n0.794954 0.667529 0.760277 O\n0.791246 0.060504 0.200667 O\n0.886320 0.375928 0.531770 O\n0.542074 0.124745 0.967651 O\n0.916425 0.195010 0.302968 O\n0.968785 0.124537 0.613149 O\n0.956789 0.374219 0.886336 O\n0.975160 0.194625 0.915740 O\n",
"nsites": 84,
"nelements": 5,
"elements": [
"Li",
"V",
"P",
"H",
"O"
],
"chemical_system": "H-Li-O-P-V",
"density": 2.5038955249842876,
"density_atomic": 0.0844950470079597,
"volume": 994.1411121066886,
"volume_molar": 7.127211562392167,
"formula_full": "Li6 V6 P12 H12 O48",
"formula_reduced": "LiVP2(HO4)2",
"formula_anonymous": "ABC2D2E8",
"energy": -607.3919387200001,
"energy_per_atom": -7.230856413333335,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -564.21593872,
"band_gap": 1.948,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 11.9999975,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:21.835000Z",
"spacegroup": 167
},
{
"id": "mp-1201490",
"created_at": "2022-09-04T14:43:53.943399Z",
"structure_string": "Rb7 Gd1 Fe6 P8 O34\n1.0\n9.393669 0.000000 0.000000\n-4.430591 8.981062 0.000000\n-0.922313 -0.610228 10.018297\nRb Gd Fe P O\n7 1 6 8 34\ndirect\n0.071608 0.206953 0.341389 Rb\n0.928392 0.793047 0.658611 Rb\n0.625623 0.974350 0.374486 Rb\n0.374377 0.025650 0.625514 Rb\n0.678159 0.439583 0.906364 Rb\n0.321841 0.560417 0.093636 Rb\n0.500000 0.000000 0.000000 Rb\n0.500000 0.500000 0.500000 Gd\n0.156800 0.107667 0.965998 Fe\n0.843200 0.892333 0.034002 Fe\n0.837908 0.098092 0.757299 Fe\n0.162092 0.901908 0.242701 Fe\n0.842639 0.422433 0.274172 Fe\n0.157361 0.577567 0.725828 Fe\n0.787960 0.331380 0.572171 P\n0.212040 0.668620 0.427829 P\n0.192043 0.264005 0.692125 P\n0.807957 0.735995 0.307875 P\n0.911491 0.233257 0.039500 P\n0.088509 0.766743 0.960500 P\n0.560522 0.757053 0.783891 P\n0.439478 0.242947 0.216109 P\n0.371884 0.219713 0.064746 O\n0.628116 0.780287 0.935254 O\n0.833465 0.306820 0.431631 O\n0.166535 0.693180 0.568369 O\n0.014419 0.155284 0.641715 O\n0.985581 0.844716 0.358285 O\n0.178751 0.912378 0.889306 O\n0.821249 0.087622 0.110694 O\n0.259175 0.194774 0.803335 O\n0.740825 0.805226 0.196665 O\n0.936405 0.006770 0.876737 O\n0.063595 0.993230 0.123263 O\n0.209051 0.415251 0.748165 O\n0.790949 0.584749 0.251835 O\n0.087718 0.269764 0.029824 O\n0.912282 0.730236 0.970176 O\n0.616364 0.274421 0.213791 O\n0.383636 0.725579 0.786209 O\n0.292012 0.288733 0.573227 O\n0.707988 0.711267 0.426773 O\n0.718622 0.173954 0.632246 O\n0.281378 0.826046 0.367754 O\n0.655627 0.383620 0.558046 O\n0.344373 0.616380 0.441954 O\n0.815913 0.219747 0.899627 O\n0.184087 0.780253 0.100373 O\n0.911443 0.368028 0.118074 O\n0.088557 0.631972 0.881926 O\n0.578255 0.628609 0.711676 O\n0.421745 0.371391 0.288324 O\n0.645699 0.903643 0.710698 O\n0.354301 0.096357 0.289302 O\n0.930372 0.445558 0.663846 O\n0.069628 0.554442 0.336154 O\n",
"nsites": 56,
"nelements": 5,
"elements": [
"Rb",
"Gd",
"Fe",
"P",
"O"
],
"chemical_system": "Fe-Gd-O-P-Rb",
"density": 3.6982470885454495,
"density_atomic": 0.06625690982878342,
"volume": 845.1948656330544,
"volume_molar": 9.089075804413465,
"formula_full": "Rb7 Gd1 Fe6 P8 O34",
"formula_reduced": "Rb7GdFe6(P4O17)2",
"formula_anonymous": "AB6C7D8E34",
"energy": -425.14536707,
"energy_per_atom": -7.591881554821429,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -388.25136707,
"band_gap": 2.4818,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 36.9784016,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:08.244000Z",
"spacegroup": 2
},
{
"id": "mp-1177329",
"created_at": "2022-09-04T14:43:52.960249Z",
"structure_string": "Li8 Ti4 Co14 O36\n1.0\n2.894617 0.000000 0.000000\n0.000000 8.774864 0.000000\n0.000000 0.050234 25.058533\nLi Ti Co O\n8 4 14 36\ndirect\n0.500000 0.805756 0.013270 Li\n0.500000 0.827255 0.789899 Li\n0.500000 0.683875 0.291883 Li\n0.500000 0.690349 0.510640 Li\n0.500000 0.309150 0.491865 Li\n0.500000 0.315524 0.706739 Li\n0.500000 0.179128 0.209056 Li\n0.500000 0.191010 0.989882 Li\n0.500000 0.002417 0.894747 Ti\n0.500000 0.499751 0.392404 Ti\n0.500000 0.501807 0.605276 Ti\n0.500000 0.998343 0.106787 Ti\n0.500000 0.000203 0.499576 Co\n0.500000 0.978523 0.692623 Co\n0.000000 0.857328 0.411071 Co\n0.000000 0.848272 0.197173 Co\n0.000000 0.651759 0.696950 Co\n0.000000 0.640477 0.913015 Co\n0.500000 0.531502 0.192572 Co\n0.500000 0.500273 0.000136 Co\n0.500000 0.472876 0.807683 Co\n0.000000 0.360473 0.087640 Co\n0.000000 0.348181 0.303280 Co\n0.000000 0.155191 0.804484 Co\n0.000000 0.135907 0.587247 Co\n0.500000 0.021285 0.310518 Co\n0.500000 0.985422 0.574927 O\n0.500000 0.993462 0.419291 O\n0.000000 0.937563 0.061821 O\n0.000000 0.959436 0.836488 O\n0.000000 0.898937 0.338077 O\n0.500000 0.890420 0.242945 O\n0.000000 0.839876 0.485899 O\n0.000000 0.856181 0.720599 O\n0.500000 0.800259 0.150293 O\n0.500000 0.794094 0.908987 O\n0.500000 0.715738 0.406904 O\n0.500000 0.696099 0.650231 O\n0.000000 0.646992 0.224067 O\n0.000000 0.658527 0.991699 O\n0.500000 0.610824 0.743935 O\n0.000000 0.579004 0.840165 O\n0.000000 0.544764 0.335511 O\n0.000000 0.564743 0.560431 O\n0.500000 0.484324 0.929839 O\n0.500000 0.514519 0.071400 O\n0.000000 0.447976 0.438495 O\n0.000000 0.457547 0.663233 O\n0.000000 0.419911 0.160162 O\n0.500000 0.383020 0.256425 O\n0.000000 0.340766 0.009966 O\n0.000000 0.355593 0.776550 O\n0.500000 0.305936 0.351305 O\n0.500000 0.294960 0.587188 O\n0.500000 0.206503 0.091854 O\n0.500000 0.203113 0.851381 O\n0.000000 0.143446 0.282240 O\n0.000000 0.153559 0.503889 O\n0.500000 0.110078 0.758334 O\n0.000000 0.094532 0.664306 O\n0.000000 0.043674 0.164815 O\n0.000000 0.061583 0.939934 O\n",
"nsites": 62,
"nelements": 4,
"elements": [
"Li",
"Ti",
"Co",
"O"
],
"chemical_system": "Co-Li-O-Ti",
"density": 4.29961403157858,
"density_atomic": 0.09741022454295063,
"volume": 636.4834932975915,
"volume_molar": 6.18224707750744,
"formula_full": "Li8 Ti4 Co14 O36",
"formula_reduced": "Li4Ti2Co7O18",
"formula_anonymous": "A2B4C7D18",
"energy": -437.54044098,
"energy_per_atom": -7.057103886774194,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -389.87644098,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 14.1476666,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:33.452000Z",
"spacegroup": 6
},
{
"id": "mp-38564",
"created_at": "2022-09-04T14:43:57.836894Z",
"structure_string": "Ce1 Mo6 S8\n1.0\n4.667843 -4.575087 0.000000\n4.667843 4.575087 0.000000\n0.183669 0.000000 6.533487\nCe Mo S\n1 6 8\ndirect\n0.000000 0.000000 0.000000 Ce\n0.563133 0.225265 0.419756 Mo\n0.419756 0.563133 0.225265 Mo\n0.225265 0.419756 0.563133 Mo\n0.774735 0.580244 0.436867 Mo\n0.580244 0.436867 0.774735 Mo\n0.436867 0.774735 0.580244 Mo\n0.750600 0.374695 0.125670 S\n0.374695 0.125670 0.750600 S\n0.242697 0.242697 0.242697 S\n0.125670 0.750600 0.374695 S\n0.874330 0.249400 0.625305 S\n0.757303 0.757303 0.757303 S\n0.625305 0.874330 0.249400 S\n0.249400 0.625305 0.874330 S\n",
"nsites": 15,
"nelements": 3,
"elements": [
"Ce",
"Mo",
"S"
],
"chemical_system": "Ce-Mo-S",
"density": 5.785595127094986,
"density_atomic": 0.05375274343053305,
"volume": 279.05552428938137,
"volume_molar": 11.203410980841692,
"formula_full": "Ce1 Mo6 S8",
"formula_reduced": "Ce(Mo3S4)2",
"formula_anonymous": "AB6C8",
"energy": -121.93312039,
"energy_per_atom": -8.128874692666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -117.90912039,
"band_gap": 0.3384999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0002776,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:08.745000Z",
"spacegroup": 148
},
{
"id": "mp-1196580",
"created_at": "2022-09-04T14:43:48.054363Z",
"structure_string": "Al4 Co4 P8 C8 N8 O32\n1.0\n15.322839 0.000000 0.000000\n0.000000 7.845640 0.000000\n0.000000 3.047968 8.127293\nAl Co P C N O\n4 4 8 8 8 32\ndirect\n0.527607 0.993264 0.243628 Al\n0.027607 0.506736 0.756372 Al\n0.472393 0.006736 0.756372 Al\n0.972393 0.493264 0.243628 Al\n0.759398 0.005444 0.701096 Co\n0.259398 0.494556 0.298904 Co\n0.240602 0.994556 0.298904 Co\n0.740602 0.505444 0.701096 Co\n0.622999 0.155439 0.908240 P\n0.122999 0.344561 0.091760 P\n0.377001 0.844561 0.091760 P\n0.877001 0.655439 0.908240 P\n0.616181 0.879684 0.582081 P\n0.116181 0.620316 0.417919 P\n0.383819 0.120316 0.417919 P\n0.883819 0.379684 0.582081 P\n0.838517 0.018354 0.336302 C\n0.338517 0.481646 0.663698 C\n0.161483 0.981646 0.663698 C\n0.661483 0.518354 0.336302 C\n0.850475 0.058444 0.171393 C\n0.350475 0.441556 0.828607 C\n0.149525 0.941556 0.828607 C\n0.649525 0.558444 0.171393 C\n0.826438 0.993451 0.474954 N\n0.326438 0.506549 0.525046 N\n0.173562 0.006549 0.525046 N\n0.673562 0.493451 0.474954 N\n0.859160 0.102151 0.028810 N\n0.359160 0.397849 0.971190 N\n0.140840 0.897849 0.971190 N\n0.640840 0.602151 0.028810 N\n0.605968 0.108173 0.095047 O\n0.105968 0.391827 0.904953 O\n0.394032 0.891827 0.904953 O\n0.894032 0.608173 0.095047 O\n0.659828 0.352231 0.838139 O\n0.159828 0.147769 0.161861 O\n0.340172 0.647769 0.161861 O\n0.840172 0.852231 0.838139 O\n0.685178 0.015004 0.883527 O\n0.185178 0.484996 0.116473 O\n0.314822 0.984996 0.116473 O\n0.814822 0.515004 0.883527 O\n0.533529 0.156838 0.823115 O\n0.033529 0.343162 0.176885 O\n0.466471 0.843162 0.176885 O\n0.966471 0.656838 0.823115 O\n0.659386 0.069436 0.549945 O\n0.159386 0.430564 0.450055 O\n0.340614 0.930564 0.450055 O\n0.840614 0.569436 0.549945 O\n0.537773 0.851499 0.700961 O\n0.037773 0.648501 0.299039 O\n0.462227 0.148501 0.299039 O\n0.962227 0.351499 0.700961 O\n0.691370 0.746358 0.662056 O\n0.191370 0.753642 0.337944 O\n0.308630 0.253642 0.337944 O\n0.808630 0.246358 0.662056 O\n0.584267 0.857091 0.421950 O\n0.084267 0.642909 0.578050 O\n0.415733 0.142909 0.578050 O\n0.915733 0.357091 0.421950 O\n",
"nsites": 64,
"nelements": 6,
"elements": [
"Al",
"Co",
"P",
"C",
"N",
"O"
],
"chemical_system": "Al-C-Co-N-O-P",
"density": 2.2290854593846197,
"density_atomic": 0.06550379203402061,
"volume": 977.0426720755405,
"volume_molar": 9.193575780883478,
"formula_full": "Al4 Co4 P8 C8 N8 O32",
"formula_reduced": "AlCoP2C2(NO4)2",
"formula_anonymous": "ABC2D2E2F8",
"energy": -497.82827852,
"energy_per_atom": -7.778566851875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -466.40427852,
"band_gap": 0.3982,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.9999999,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:11.944000Z",
"spacegroup": 14
}
]
}