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_per_atom&page=10225",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=formation_energy_per_atom&page=10223",
"results": [
{
"id": "mp-1232137",
"created_at": "2022-09-04T14:43:35.404740Z",
"structure_string": "Pr8 Mg4 S16\n1.0\n7.135504 0.000000 0.000000\n0.000000 8.319727 0.000000\n0.000000 0.000000 11.858686\nPr Mg S\n8 4 16\ndirect\n0.750000 0.029722 0.316331 Pr\n0.250000 0.970278 0.683669 Pr\n0.250000 0.470278 0.816331 Pr\n0.750000 0.529722 0.183669 Pr\n0.250000 0.092172 0.039858 Pr\n0.750000 0.907828 0.960142 Pr\n0.750000 0.407828 0.539858 Pr\n0.250000 0.592172 0.460142 Pr\n0.250000 0.195833 0.418739 Mg\n0.750000 0.804167 0.581261 Mg\n0.750000 0.304167 0.918739 Mg\n0.250000 0.695833 0.081261 Mg\n0.491948 0.145560 0.847540 S\n0.508052 0.854440 0.152460 S\n0.508052 0.354440 0.347540 S\n0.491948 0.645560 0.652460 S\n0.008052 0.645560 0.652460 S\n0.991948 0.354440 0.347540 S\n0.991948 0.854440 0.152460 S\n0.008052 0.145560 0.847540 S\n0.250000 0.917595 0.440964 S\n0.750000 0.082405 0.559036 S\n0.750000 0.582405 0.940964 S\n0.250000 0.417595 0.059036 S\n0.750000 0.202033 0.108979 S\n0.250000 0.797967 0.891021 S\n0.250000 0.297967 0.608979 S\n0.750000 0.702033 0.391021 S\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Pr",
"Mg",
"S"
],
"chemical_system": "Mg-Pr-S",
"density": 4.0983487332157855,
"density_atomic": 0.03977294337350387,
"volume": 703.9961749135513,
"volume_molar": 15.141300213682097,
"formula_full": "Pr8 Mg4 S16",
"formula_reduced": "Pr2MgS4",
"formula_anonymous": "AB2C4",
"energy": -165.90640597,
"energy_per_atom": -5.925228784642857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -157.85840597,
"band_gap": 1.7503999999999995,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0019561,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:20.226000Z",
"spacegroup": 62
},
{
"id": "mp-1099575",
"created_at": "2022-09-04T14:43:34.878403Z",
"structure_string": "Ce32 Se64\n1.0\n-5.860677 -13.219423 0.000000\n-17.838511 -0.000347 -19.805291\n11.977835 -13.219076 -19.805291\nCe Se\n32 64\ndirect\n0.817083 0.116757 0.116757 Ce\n0.182917 0.883243 0.883243 Ce\n0.550596 0.883243 0.883243 Ce\n0.449404 0.116757 0.116757 Ce\n0.679969 0.253688 0.253688 Ce\n0.320031 0.746312 0.746312 Ce\n0.687344 0.746312 0.746312 Ce\n0.312656 0.253688 0.253688 Ce\n0.790119 0.425213 0.126916 Ce\n0.209881 0.873084 0.574787 Ce\n0.842249 0.873084 0.574787 Ce\n0.157751 0.425213 0.126916 Ce\n0.209881 0.574787 0.873084 Ce\n0.790119 0.126916 0.425213 Ce\n0.157751 0.126916 0.425213 Ce\n0.842249 0.574787 0.873084 Ce\n0.765794 0.391643 0.944404 Ce\n0.234206 0.055596 0.608357 Ce\n0.601841 0.055596 0.608357 Ce\n0.398159 0.391643 0.944404 Ce\n0.234206 0.608357 0.055596 Ce\n0.765794 0.944404 0.391643 Ce\n0.398159 0.944404 0.391643 Ce\n0.601841 0.608357 0.055596 Ce\n0.997302 0.208299 0.921527 Ce\n0.002698 0.078473 0.791701 Ce\n0.627128 0.078473 0.791701 Ce\n0.372872 0.208299 0.921527 Ce\n0.002698 0.791701 0.078473 Ce\n0.997302 0.921527 0.208299 Ce\n0.372872 0.921527 0.208299 Ce\n0.627128 0.791701 0.078473 Ce\n0.648989 0.101011 0.101011 Se\n0.351011 0.898989 0.898989 Se\n0.768724 0.185250 0.185250 Se\n0.231276 0.814750 0.814750 Se\n0.639223 0.814750 0.814750 Se\n0.360777 0.185250 0.185250 Se\n0.924827 0.158816 0.021903 Se\n0.075173 0.978097 0.841184 Se\n0.605546 0.978097 0.841184 Se\n0.394454 0.158816 0.021903 Se\n0.075173 0.841184 0.978097 Se\n0.924827 0.021903 0.158816 Se\n0.394454 0.021903 0.158816 Se\n0.605546 0.841184 0.978097 Se\n0.480513 0.269487 0.269487 Se\n0.519487 0.730513 0.730513 Se\n0.734702 0.348645 0.211262 Se\n0.265298 0.788738 0.651355 Se\n0.794610 0.788738 0.651355 Se\n0.205390 0.348645 0.211262 Se\n0.265298 0.651355 0.788738 Se\n0.734702 0.211262 0.348645 Se\n0.205390 0.211262 0.348645 Se\n0.794610 0.651355 0.788738 Se\n0.959250 0.446673 0.134827 Se\n0.040750 0.865173 0.553327 Se\n0.040750 0.553327 0.865173 Se\n0.959250 0.134827 0.446673 Se\n0.821810 0.390495 0.034489 Se\n0.178190 0.965511 0.609505 Se\n0.746795 0.965511 0.609505 Se\n0.253205 0.390495 0.034489 Se\n0.178190 0.609505 0.965511 Se\n0.821810 0.034489 0.390495 Se\n0.253205 0.034489 0.390495 Se\n0.746795 0.609505 0.965511 Se\n0.645990 0.515922 0.125889 Se\n0.354010 0.874111 0.484078 Se\n0.787801 0.874111 0.484078 Se\n0.212199 0.515922 0.125889 Se\n0.354010 0.484078 0.874111 Se\n0.645990 0.125889 0.515922 Se\n0.212199 0.125889 0.515922 Se\n0.787801 0.484078 0.874111 Se\n0.573062 0.384973 0.968903 Se\n0.426938 0.031097 0.615027 Se\n0.426938 0.615027 0.031097 Se\n0.573062 0.968903 0.384973 Se\n0.879819 0.306955 0.900267 Se\n0.120181 0.099733 0.693045 Se\n0.587042 0.099733 0.693045 Se\n0.412958 0.306955 0.900267 Se\n0.120181 0.693045 0.099733 Se\n0.879819 0.900267 0.306955 Se\n0.412958 0.900267 0.306955 Se\n0.587042 0.693045 0.099733 Se\n-0.000000 0.149763 0.850237 Se\n0.500000 0.149763 0.850237 Se\n0.000000 0.850237 0.149763 Se\n0.500000 0.850237 0.149763 Se\n0.184041 0.218062 0.913856 Se\n0.815959 0.086144 0.781938 Se\n0.815959 0.781938 0.086144 Se\n0.184041 0.913856 0.218062 Se\n",
"nsites": 96,
"nelements": 2,
"elements": [
"Ce",
"Se"
],
"chemical_system": "Ce-Se",
"density": 1.6954664930297492,
"density_atomic": 0.010277622044065668,
"volume": 9340.682074938795,
"volume_molar": 58.59468984342739,
"formula_full": "Ce32 Se64",
"formula_reduced": "CeSe2",
"formula_anonymous": "AB2",
"energy": -547.5401646199999,
"energy_per_atom": -5.703543381458332,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -517.33216462,
"band_gap": 1.0089,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0232483,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:28.516000Z",
"spacegroup": 74
},
{
"id": "mp-13925",
"created_at": "2022-09-04T14:43:35.235784Z",
"structure_string": "Cs2 Na1 Y1 F6\n1.0\n0.000000 4.600704 4.600704\n4.600704 0.000000 4.600704\n4.600704 4.600704 0.000000\nCs Na Y F\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Cs\n0.750000 0.750000 0.750000 Cs\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Y\n0.760719 0.760719 0.239281 F\n0.760719 0.239281 0.760719 F\n0.239281 0.760719 0.239281 F\n0.760719 0.239281 0.239281 F\n0.239281 0.239281 0.760719 F\n0.239281 0.760719 0.760719 F\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Cs",
"Na",
"Y",
"F"
],
"chemical_system": "Cs-F-Na-Y",
"density": 4.19221677781393,
"density_atomic": 0.0513448780545336,
"volume": 194.76139351969945,
"volume_molar": 11.728805263893818,
"formula_full": "Cs2 Na1 Y1 F6",
"formula_reduced": "Cs2NaYF6",
"formula_anonymous": "ABC2D6",
"energy": -56.88423074,
"energy_per_atom": -5.688423074,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -54.11223074,
"band_gap": 6.863900000000001,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 6.23e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:19.014000Z",
"spacegroup": 225
},
{
"id": "mp-973964",
"created_at": "2022-09-04T14:43:35.543437Z",
"structure_string": "Lu2 Ga1 Ag1\n1.0\n0.000000 3.542148 3.542148\n3.542148 0.000000 3.542148\n3.542148 3.542148 0.000000\nLu Ga Ag\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Lu\n0.750000 0.750000 0.750000 Lu\n0.000000 0.000000 0.000000 Ga\n0.500000 0.500000 0.500000 Ag\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Lu",
"Ga",
"Ag"
],
"chemical_system": "Ag-Ga-Lu",
"density": 9.855126497159118,
"density_atomic": 0.04500180009903426,
"volume": 88.88533327994229,
"volume_molar": 13.381999712783124,
"formula_full": "Lu2 Ga1 Ag1",
"formula_reduced": "Lu2GaAg",
"formula_anonymous": "ABC2",
"energy": -16.79707204,
"energy_per_atom": -4.19926801,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -16.79707204,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0010163,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:16.548000Z",
"spacegroup": 225
},
{
"id": "mp-1102897",
"created_at": "2022-09-04T14:43:35.662891Z",
"structure_string": "Eu4 Zn4 Pd4\n1.0\n4.573203 0.000000 0.000000\n0.000000 7.239279 0.000000\n0.000000 0.000000 7.816079\nEu Zn Pd\n4 4 4\ndirect\n0.250000 0.013027 0.305580 Eu\n0.250000 0.513027 0.194420 Eu\n0.750000 0.986973 0.694420 Eu\n0.750000 0.486973 0.805580 Eu\n0.250000 0.666055 0.576402 Zn\n0.250000 0.166055 0.923598 Zn\n0.750000 0.333945 0.423598 Zn\n0.750000 0.833945 0.076402 Zn\n0.250000 0.293209 0.601109 Pd\n0.250000 0.793209 0.898891 Pd\n0.750000 0.706791 0.398891 Pd\n0.750000 0.206791 0.101109 Pd\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Eu",
"Zn",
"Pd"
],
"chemical_system": "Eu-Pd-Zn",
"density": 8.311354564779654,
"density_atomic": 0.046374208626500796,
"volume": 258.76452354472167,
"volume_molar": 12.985969870672067,
"formula_full": "Eu4 Zn4 Pd4",
"formula_reduced": "EuZnPd",
"formula_anonymous": "ABC",
"energy": -74.54307398,
"energy_per_atom": -6.211922831666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -74.54307398,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 28.3294558,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:16.915000Z",
"spacegroup": 62
},
{
"id": "mp-662",
"created_at": "2022-09-04T14:43:35.664370Z",
"structure_string": "Ni2 Se2\n1.0\n1.845917 -3.197223 0.000000\n1.845917 3.197223 0.000000\n0.000000 0.000000 5.215140\nNi Se\n2 2\ndirect\n0.000000 0.000000 0.000000 Ni\n0.000000 0.000000 0.500000 Ni\n0.333333 0.666667 0.250000 Se\n0.666667 0.333333 0.750000 Se\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Ni",
"Se"
],
"chemical_system": "Ni-Se",
"density": 7.426513430338426,
"density_atomic": 0.06497988316886318,
"volume": 61.557512955281915,
"volume_molar": 9.267700196305782,
"formula_full": "Ni2 Se2",
"formula_reduced": "NiSe",
"formula_anonymous": "AB",
"energy": -20.44400688,
"energy_per_atom": -5.11100172,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -19.50000688,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 3e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:14.388000Z",
"spacegroup": 194
},
{
"id": "mp-1195063",
"created_at": "2022-09-04T14:43:35.665724Z",
"structure_string": "Ba2 Dy4 Si6 O20\n1.0\n12.302679 0.000000 0.000000\n0.000000 5.456560 0.000000\n0.000000 1.949658 6.653364\nBa Dy Si O\n2 4 6 20\ndirect\n0.250000 0.237581 0.017881 Ba\n0.750000 0.762419 0.982119 Ba\n0.098448 0.839703 0.685369 Dy\n0.598448 0.160297 0.314631 Dy\n0.901552 0.160297 0.314631 Dy\n0.401552 0.839703 0.685369 Dy\n0.250000 0.416248 0.489347 Si\n0.750000 0.583752 0.510653 Si\n0.062281 0.696083 0.213675 Si\n0.562281 0.303917 0.786325 Si\n0.937719 0.303917 0.786325 Si\n0.437719 0.696083 0.213675 Si\n0.250000 0.626498 0.616010 O\n0.750000 0.373502 0.383990 O\n0.250000 0.122217 0.633446 O\n0.750000 0.877783 0.366554 O\n0.142856 0.451050 0.339284 O\n0.642856 0.548950 0.660716 O\n0.857144 0.548950 0.660716 O\n0.357144 0.451050 0.339284 O\n0.945872 0.567961 0.190891 O\n0.445872 0.432039 0.809109 O\n0.054128 0.432039 0.809109 O\n0.554128 0.567961 0.190891 O\n0.123904 0.832944 0.003238 O\n0.623904 0.167056 0.996762 O\n0.876096 0.167056 0.996762 O\n0.376096 0.832944 0.003238 O\n0.051974 0.899344 0.350885 O\n0.551974 0.100656 0.649115 O\n0.948026 0.100656 0.649115 O\n0.448026 0.899344 0.350885 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Ba",
"Dy",
"Si",
"O"
],
"chemical_system": "Ba-Dy-O-Si",
"density": 5.25386592027256,
"density_atomic": 0.0716456895205007,
"volume": 446.6423620759979,
"volume_molar": 8.405447418126704,
"formula_full": "Ba2 Dy4 Si6 O20",
"formula_reduced": "BaDy2Si3O10",
"formula_anonymous": "AB2C3D10",
"energy": -269.15610801,
"energy_per_atom": -8.4111283753125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -255.41610801,
"band_gap": 4.8053,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0005156,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:23.876000Z",
"spacegroup": 11
},
{
"id": "mp-768326",
"created_at": "2022-09-04T14:43:35.685032Z",
"structure_string": "Na8 Sn4 C8 S2 O32\n1.0\n9.912688 0.000000 0.000000\n-4.660738 8.915847 0.000000\n-4.934757 -2.635576 8.462325\nNa Sn C S O\n8 4 8 2 32\ndirect\n0.758631 0.836068 0.079794 Na\n0.162013 0.839986 0.079630 Na\n0.752215 0.422084 0.081358 Na\n0.248733 0.562027 0.330466 Na\n0.753552 0.831532 0.672719 Na\n0.735693 0.418946 0.660644 Na\n0.255100 0.574300 0.920526 Na\n0.258366 0.185940 0.922489 Na\n0.497845 0.001407 0.499827 Sn\n0.000862 0.001848 0.498078 Sn\n0.996684 0.495058 0.499797 Sn\n0.514076 0.008980 0.997844 Sn\n0.568589 0.843277 0.292729 C\n0.068592 0.789497 0.339041 C\n0.057688 0.793151 0.726846 C\n0.437384 0.774554 0.702973 C\n0.557143 0.216140 0.290589 C\n0.937553 0.207842 0.278284 C\n0.926457 0.205551 0.659326 C\n0.430806 0.158862 0.710131 C\n0.253700 0.376867 0.124242 S\n0.756849 0.630209 0.879332 S\n0.436741 0.813446 0.155063 O\n0.051297 0.909968 0.352457 O\n0.719041 0.863671 0.313493 O\n0.218514 0.817519 0.348477 O\n0.557870 0.851785 0.417621 O\n0.371552 0.434986 0.058165 O\n0.137219 0.447478 0.068342 O\n0.946712 0.650071 0.308356 O\n0.952340 0.811505 0.590593 O\n0.550853 0.908542 0.690354 O\n0.138610 0.201965 0.061722 O\n0.367857 0.430905 0.299771 O\n0.957958 0.343374 0.275782 O\n0.538433 0.214403 0.155035 O\n0.314314 0.654414 0.581764 O\n0.166875 0.906369 0.855413 O\n0.817291 0.086453 0.155657 O\n0.672045 0.336411 0.410419 O\n0.038387 0.657351 0.720622 O\n0.463878 0.778417 0.840391 O\n0.646121 0.579428 0.703339 O\n0.871026 0.808145 0.935573 O\n0.043594 0.196038 0.416573 O\n0.448643 0.077594 0.300109 O\n0.055692 0.342628 0.694364 O\n0.642152 0.574646 0.945105 O\n0.882813 0.570432 0.939091 O\n0.441375 0.144643 0.587042 O\n0.775079 0.183025 0.638893 O\n0.276682 0.131759 0.687404 O\n0.939243 0.080989 0.645598 O\n0.564810 0.201066 0.850750 O\n",
"nsites": 54,
"nelements": 5,
"elements": [
"Na",
"Sn",
"C",
"S",
"O"
],
"chemical_system": "C-Na-O-S-Sn",
"density": 2.9550754862779334,
"density_atomic": 0.0722021308803855,
"volume": 747.9003644568292,
"volume_molar": 8.340669017063568,
"formula_full": "Na8 Sn4 C8 S2 O32",
"formula_reduced": "Na4Sn2C4SO16",
"formula_anonymous": "AB2C4D4E16",
"energy": -371.23048169,
"energy_per_atom": -6.874638549814814,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -349.24648169,
"band_gap": 1.1476,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0020218,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:16.568000Z",
"spacegroup": 1
},
{
"id": "mp-1028674",
"created_at": "2022-09-04T14:43:35.762024Z",
"structure_string": "Te4 Mo1 W3 Se2 S2\n1.0\n1.699566 -2.943735 0.000000\n1.699566 2.943735 0.000000\n0.000000 0.000000 38.783857\nTe Mo W Se S\n4 1 3 2 2\ndirect\n0.000000 0.000000 0.330334 Te\n0.000000 0.000000 0.706091 Te\n0.000000 0.000000 0.233223 Te\n0.000000 0.000000 0.608975 Te\n0.000000 0.000000 0.469669 Mo\n0.000000 0.000000 0.093934 W\n0.333333 0.666667 0.281812 W\n0.333333 0.666667 0.657545 W\n0.333333 0.666667 0.427168 Se\n0.333333 0.666667 0.512142 Se\n0.333333 0.666667 0.055073 S\n0.333333 0.666667 0.132781 S\n",
"nsites": 12,
"nelements": 5,
"elements": [
"Te",
"Mo",
"W",
"Se",
"S"
],
"chemical_system": "Mo-S-Se-Te-W",
"density": 5.9044863231252975,
"density_atomic": 0.0309217103425383,
"volume": 388.07685173519883,
"volume_molar": 19.475445223725142,
"formula_full": "Te4 Mo1 W3 Se2 S2",
"formula_reduced": "Te4MoW3(SeS)2",
"formula_anonymous": "AB2C2D3E4",
"energy": -85.42617204000001,
"energy_per_atom": -7.118847670000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -81.78817204,
"band_gap": 2.0474,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:18.333000Z",
"spacegroup": 156
},
{
"id": "mp-1195373",
"created_at": "2022-09-04T14:43:35.042236Z",
"structure_string": "Th8 Se32 O80\n1.0\n12.078596 0.000000 0.000000\n0.000000 12.613612 0.000000\n0.000000 0.000000 13.255221\nTh Se O\n8 32 80\ndirect\n0.744365 0.790140 0.767427 Th\n0.755635 0.290140 0.232573 Th\n0.244365 0.209860 0.732573 Th\n0.255635 0.709860 0.267427 Th\n0.255635 0.209860 0.232573 Th\n0.244365 0.709860 0.767427 Th\n0.755635 0.790140 0.267427 Th\n0.744365 0.290140 0.732573 Th\n0.763365 0.013223 0.580609 Se\n0.736635 0.513223 0.419391 Se\n0.263365 0.986777 0.919391 Se\n0.236635 0.486777 0.080609 Se\n0.236635 0.986777 0.419391 Se\n0.263365 0.486777 0.580609 Se\n0.736635 0.013223 0.080609 Se\n0.763365 0.513223 0.919391 Se\n0.511839 0.763892 0.459899 Se\n0.988161 0.263892 0.540101 Se\n0.011839 0.236108 0.040101 Se\n0.488161 0.736108 0.959899 Se\n0.488161 0.236108 0.540101 Se\n0.011839 0.736108 0.459899 Se\n0.988161 0.763892 0.959899 Se\n0.511839 0.263892 0.040101 Se\n0.886820 0.046065 0.368431 Se\n0.613180 0.546065 0.631569 Se\n0.386820 0.953935 0.131569 Se\n0.113180 0.453935 0.868431 Se\n0.113180 0.953935 0.631569 Se\n0.386820 0.453935 0.368431 Se\n0.613180 0.046065 0.868431 Se\n0.886820 0.546065 0.131569 Se\n0.454868 0.903284 0.652306 Se\n0.045132 0.403284 0.347694 Se\n0.954868 0.096716 0.847694 Se\n0.545132 0.596716 0.152306 Se\n0.545132 0.096716 0.347694 Se\n0.954868 0.596716 0.652306 Se\n0.045132 0.903284 0.152306 Se\n0.454868 0.403284 0.847694 Se\n0.777094 0.964384 0.351426 O\n0.722906 0.464384 0.648574 O\n0.277094 0.035616 0.148574 O\n0.222906 0.535616 0.851426 O\n0.222906 0.035616 0.648574 O\n0.277094 0.535616 0.351426 O\n0.722906 0.964384 0.851426 O\n0.777094 0.464384 0.148574 O\n0.822001 0.912038 0.646176 O\n0.677999 0.412038 0.353824 O\n0.322001 0.087962 0.853824 O\n0.177999 0.587962 0.146176 O\n0.177999 0.087962 0.353824 O\n0.322001 0.587962 0.646176 O\n0.677999 0.912038 0.146176 O\n0.822001 0.412038 0.853824 O\n0.592538 0.895656 0.678640 O\n0.907462 0.395656 0.321360 O\n0.092538 0.104344 0.821360 O\n0.407462 0.604344 0.178640 O\n0.407462 0.104344 0.321360 O\n0.092538 0.604344 0.678640 O\n0.907462 0.895656 0.178640 O\n0.592538 0.395656 0.821360 O\n0.453145 0.888661 0.512908 O\n0.046855 0.388661 0.487092 O\n0.953145 0.111339 0.987092 O\n0.546855 0.611339 0.012908 O\n0.546855 0.111339 0.487092 O\n0.953145 0.611339 0.512908 O\n0.046855 0.888661 0.012908 O\n0.453145 0.388661 0.987092 O\n0.892328 0.045783 0.506570 O\n0.607672 0.545783 0.493430 O\n0.392328 0.954217 0.993430 O\n0.107672 0.454217 0.006570 O\n0.107672 0.954217 0.493430 O\n0.392328 0.454217 0.506570 O\n0.607672 0.045783 0.006570 O\n0.892328 0.545783 0.993430 O\n0.905955 0.717388 0.685317 O\n0.594045 0.217388 0.314683 O\n0.405955 0.282612 0.814683 O\n0.094045 0.782612 0.185317 O\n0.094045 0.282612 0.314683 O\n0.405955 0.782612 0.685317 O\n0.594045 0.717388 0.185317 O\n0.905955 0.217388 0.814683 O\n0.835141 0.170324 0.350151 O\n0.664859 0.670324 0.649849 O\n0.335141 0.829676 0.149849 O\n0.164859 0.329676 0.850151 O\n0.164859 0.829676 0.649849 O\n0.335141 0.329676 0.350151 O\n0.664859 0.170324 0.850151 O\n0.835141 0.670324 0.149849 O\n0.888257 0.821467 0.888467 O\n0.611743 0.321467 0.111533 O\n0.388257 0.178533 0.611533 O\n0.111743 0.678533 0.388467 O\n0.111743 0.178533 0.111533 O\n0.388257 0.678533 0.888467 O\n0.611743 0.821467 0.388467 O\n0.888257 0.321467 0.611533 O\n0.591732 0.764903 0.877727 O\n0.908268 0.264903 0.122273 O\n0.091732 0.235097 0.622273 O\n0.408268 0.735097 0.377727 O\n0.408268 0.235097 0.122273 O\n0.091732 0.735097 0.877727 O\n0.908268 0.764903 0.377727 O\n0.591732 0.264903 0.622273 O\n0.774017 0.117828 0.659416 O\n0.725983 0.617828 0.340584 O\n0.274017 0.882172 0.840584 O\n0.225983 0.382172 0.159416 O\n0.225983 0.882172 0.340584 O\n0.274017 0.382172 0.659416 O\n0.725983 0.117828 0.159416 O\n0.774017 0.617828 0.840584 O\n",
"nsites": 120,
"nelements": 3,
"elements": [
"Th",
"Se",
"O"
],
"chemical_system": "O-Se-Th",
"density": 4.656407275950178,
"density_atomic": 0.059420780207126746,
"volume": 2019.49552970709,
"volume_molar": 10.134738620072381,
"formula_full": "Th8 Se32 O80",
"formula_reduced": "Th(Se2O5)2",
"formula_anonymous": "AB4C10",
"energy": -789.90843106,
"energy_per_atom": -6.582570258833333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -734.94843106,
"band_gap": 3.6095,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 2.34e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:21.601000Z",
"spacegroup": 61
},
{
"id": "mp-727242",
"created_at": "2022-09-04T14:43:35.236483Z",
"structure_string": "Na4 C4 O12\n1.0\n9.456586 0.000000 0.000000\n0.000000 3.663790 0.000000\n0.000000 3.041250 7.786506\nNa C O\n4 4 12\ndirect\n0.503489 0.572160 0.213634 Na\n0.003489 0.427840 0.286366 Na\n0.496511 0.427840 0.786366 Na\n0.996511 0.572160 0.713634 Na\n0.735131 0.783470 0.427863 C\n0.235131 0.216530 0.072137 C\n0.264869 0.216530 0.572137 C\n0.764869 0.783470 0.927863 C\n0.869596 0.811617 0.427611 O\n0.369596 0.188383 0.072389 O\n0.130404 0.188383 0.572389 O\n0.630404 0.811617 0.927611 O\n0.657117 0.996705 0.301933 O\n0.157117 0.003295 0.198067 O\n0.342883 0.003295 0.698067 O\n0.842883 0.996705 0.801933 O\n0.667324 0.531440 0.552802 O\n0.167324 0.468560 0.947198 O\n0.332676 0.468560 0.447198 O\n0.832676 0.531440 0.052802 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Na",
"C",
"O"
],
"chemical_system": "C-Na-O",
"density": 2.0434906087238764,
"density_atomic": 0.07413485179027694,
"volume": 269.7786468445206,
"volume_molar": 8.123224926700164,
"formula_full": "Na4 C4 O12",
"formula_reduced": "NaCO3",
"formula_anonymous": "ABC3",
"energy": -137.11370254,
"energy_per_atom": -6.855685126999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -128.86970254,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.004205,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:22.196000Z",
"spacegroup": 14
},
{
"id": "mp-1207604",
"created_at": "2022-09-04T14:43:35.508517Z",
"structure_string": "Yb8 Pt2\n1.0\n-5.803712 -5.803712 0.000000\n-5.803712 0.000000 -5.803712\n0.000000 -5.803712 -5.803712\nYb Pt\n8 2\ndirect\n0.618058 0.618058 0.618058 Yb\n0.145825 0.618058 0.618058 Yb\n0.618058 0.145825 0.618058 Yb\n0.604175 0.131942 0.131942 Yb\n0.131942 0.131942 0.131942 Yb\n0.618058 0.618058 0.145825 Yb\n0.131942 0.604175 0.131942 Yb\n0.131942 0.131942 0.604175 Yb\n0.000000 0.000000 0.000000 Pt\n0.750000 0.750000 0.750000 Pt\n",
"nsites": 10,
"nelements": 2,
"elements": [
"Yb",
"Pt"
],
"chemical_system": "Pt-Yb",
"density": 7.536585131395824,
"density_atomic": 0.025577167344424594,
"volume": 390.97370968954607,
"volume_molar": 23.544987132098225,
"formula_full": "Yb8 Pt2",
"formula_reduced": "Yb4Pt",
"formula_anonymous": "AB4",
"energy": -26.758491480000004,
"energy_per_atom": -2.675849148,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -26.758491480000004,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0020101,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:19.305000Z",
"spacegroup": 227
}
]
}