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=updated_at&page=12157",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=updated_at&page=12155",
"results": [
{
"id": "mp-972984",
"created_at": "2022-09-04T14:48:31.136889Z",
"structure_string": "Ho1 Er1 Al2\n1.0\n0.000000 3.569902 3.569902\n3.569902 0.000000 3.569902\n3.569902 3.569902 0.000000\nHo Er Al\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Ho\n0.500000 0.500000 0.500000 Er\n0.750000 0.750000 0.750000 Al\n0.250000 0.250000 0.250000 Al\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Ho",
"Er",
"Al"
],
"chemical_system": "Al-Er-Ho",
"density": 7.047075990368399,
"density_atomic": 0.04396034714045871,
"volume": 90.99109220451578,
"volume_molar": 13.69902912904332,
"formula_full": "Ho1 Er1 Al2",
"formula_reduced": "HoErAl2",
"formula_anonymous": "ABC2",
"energy": -18.21001763,
"energy_per_atom": -4.5525044075,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -18.21001763,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 6.78e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:57.447000Z",
"spacegroup": 225
},
{
"id": "mp-754668",
"created_at": "2022-09-04T14:48:13.809216Z",
"structure_string": "Hf6 N4 O6\n1.0\n2.001967 5.303767 0.000000\n-2.001967 5.303767 0.000000\n0.000000 0.103457 10.648650\nHf N O\n6 4 6\ndirect\n0.815545 0.815545 0.248742 Hf\n0.854945 0.854945 0.941811 Hf\n0.863401 0.863401 0.555466 Hf\n0.192075 0.192075 0.749612 Hf\n0.142642 0.142642 0.055015 Hf\n0.136831 0.136831 0.440310 Hf\n0.699971 0.699971 0.078996 N\n0.953287 0.953287 0.384841 N\n0.295525 0.295525 0.574769 N\n0.298529 0.298529 0.920005 N\n0.689404 0.689404 0.419079 O\n0.752380 0.752380 0.751882 O\n0.954267 0.954267 0.112886 O\n0.245131 0.245131 0.257373 O\n0.043634 0.043634 0.884709 O\n0.042443 0.042443 0.620159 O\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Hf",
"N",
"O"
],
"chemical_system": "Hf-N-O",
"density": 8.980418723625332,
"density_atomic": 0.07075450271092461,
"volume": 226.13401814679952,
"volume_molar": 8.511318049402632,
"formula_full": "Hf6 N4 O6",
"formula_reduced": "Hf3N2O3",
"formula_anonymous": "A2B3C3",
"energy": -171.96343954,
"energy_per_atom": -10.74771497125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -166.39743954,
"band_gap": 3.1036,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0007058,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:57.504000Z",
"spacegroup": 8
},
{
"id": "mp-1111402",
"created_at": "2022-09-04T14:48:29.376960Z",
"structure_string": "Rb2 Sb1 Au1 F6\n1.0\n0.000000 4.691483 4.691483\n4.691483 0.000000 4.691483\n4.691483 4.691483 0.000000\nRb Sb Au F\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.000000 0.000000 0.000000 Sb\n0.500000 0.500000 0.500000 Au\n0.767254 0.232746 0.232746 F\n0.232746 0.232746 0.767254 F\n0.232746 0.767254 0.767254 F\n0.232746 0.767254 0.232746 F\n0.767254 0.232746 0.767254 F\n0.767254 0.767254 0.232746 F\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Rb",
"Sb",
"Au",
"F"
],
"chemical_system": "Au-F-Rb-Sb",
"density": 4.853731273281723,
"density_atomic": 0.04842164768344114,
"volume": 206.51920119231553,
"volume_molar": 12.43687699222884,
"formula_full": "Rb2 Sb1 Au1 F6",
"formula_reduced": "Rb2SbAuF6",
"formula_anonymous": "ABC2D6",
"energy": -44.25629774,
"energy_per_atom": -4.425629774,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -41.48429774,
"band_gap": 0.7453999999999998,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0007836,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:57.526000Z",
"spacegroup": 225
},
{
"id": "mp-1217805",
"created_at": "2022-09-04T14:48:30.400982Z",
"structure_string": "Ta2\n1.0\n0.000000 0.000000 2.406720\n21.717152 0.000333 0.000000\n0.000333 21.717152 0.000000\nTa\n2\ndirect\n0.000000 0.818090 0.318090 Ta\n0.000000 0.181910 0.681910 Ta\n",
"nsites": 2,
"nelements": 1,
"elements": [
"Ta"
],
"chemical_system": "Ta",
"density": 0.5294211455763627,
"density_atomic": 0.0017619707183544225,
"volume": 1135.092643235231,
"volume_molar": 341.7843836601512,
"formula_full": "Ta2",
"formula_reduced": "Ta",
"formula_anonymous": "A",
"energy": -13.42462527,
"energy_per_atom": -6.712312635,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -13.42462527,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.4133939,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:57.531000Z",
"spacegroup": 65
},
{
"id": "mp-1114041",
"created_at": "2022-09-04T14:48:30.435197Z",
"structure_string": "K1 Rb2 Er1 Cl6\n1.0\n0.000000 5.608681 5.608681\n5.608681 0.000000 5.608681\n5.608681 5.608681 0.000000\nK Rb Er Cl\n1 2 1 6\ndirect\n0.500000 0.500000 0.500000 K\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.000000 0.000000 0.000000 Er\n0.767242 0.232758 0.232758 Cl\n0.232758 0.232758 0.767242 Cl\n0.232758 0.767242 0.767242 Cl\n0.232758 0.767242 0.232758 Cl\n0.767242 0.232758 0.767242 Cl\n0.767242 0.767242 0.232758 Cl\n",
"nsites": 10,
"nelements": 4,
"elements": [
"K",
"Rb",
"Er",
"Cl"
],
"chemical_system": "Cl-Er-K-Rb",
"density": 2.7764951398402093,
"density_atomic": 0.028339212982932783,
"volume": 352.8679503563657,
"volume_molar": 21.25020466738727,
"formula_full": "K1 Rb2 Er1 Cl6",
"formula_reduced": "KRb2ErCl6",
"formula_anonymous": "ABC2D6",
"energy": -43.46459012,
"energy_per_atom": -4.3464590119999995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -39.78059012,
"band_gap": 4.8731,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0002469,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:57.533000Z",
"spacegroup": 225
},
{
"id": "mp-757326",
"created_at": "2022-09-04T14:48:15.688684Z",
"structure_string": "Zn4 Fe14 O24\n1.0\n-3.031265 3.031265 12.855642\n3.031265 -3.031265 12.855642\n3.031265 3.031265 -12.855642\nZn Fe O\n4 14 24\ndirect\n0.833563 0.833563 0.000000 Zn\n0.916437 0.416437 0.500000 Zn\n0.583563 0.083563 0.500000 Zn\n0.166437 0.166437 0.000000 Zn\n0.375000 0.625000 0.250000 Fe\n0.375000 0.125000 0.750000 Fe\n0.708253 0.958156 0.750097 Fe\n0.208060 0.958156 0.249903 Fe\n0.500000 0.500000 0.000000 Fe\n0.041844 0.791940 0.750097 Fe\n0.041844 0.291747 0.249903 Fe\n0.875000 0.625000 0.250000 Fe\n0.375000 0.625000 0.750000 Fe\n0.708156 0.958253 0.250097 Fe\n0.708156 0.458060 0.749903 Fe\n0.250000 0.750000 0.500000 Fe\n0.041747 0.291844 0.749903 Fe\n0.541940 0.291844 0.250097 Fe\n0.142446 0.371663 0.770783 O\n0.600880 0.371663 0.229217 O\n0.149120 0.878337 0.270783 O\n0.607555 0.878337 0.729217 O\n0.454128 0.179542 0.725414 O\n0.454128 0.728715 0.274586 O\n0.961834 0.732616 0.770783 O\n0.961834 0.191051 0.229217 O\n0.267384 0.038166 0.229217 O\n0.808949 0.038166 0.770783 O\n0.271285 0.545872 0.725414 O\n0.820458 0.545872 0.274586 O\n0.121663 0.392445 0.270783 O\n0.121663 0.850880 0.729217 O\n0.628337 0.399120 0.770783 O\n0.628337 0.857555 0.229217 O\n0.929542 0.704128 0.225414 O\n0.478715 0.704128 0.774586 O\n0.941051 0.211834 0.729217 O\n0.482616 0.211834 0.270783 O\n0.788166 0.058949 0.270783 O\n0.788166 0.517384 0.729217 O\n0.295872 0.070458 0.774586 O\n0.295872 0.521285 0.225414 O\n",
"nsites": 42,
"nelements": 3,
"elements": [
"Zn",
"Fe",
"O"
],
"chemical_system": "Fe-O-Zn",
"density": 5.01659357953128,
"density_atomic": 0.08888893834633486,
"volume": 472.49973710291,
"volume_molar": 6.774904585468377,
"formula_full": "Zn4 Fe14 O24",
"formula_reduced": "Zn2Fe7O12",
"formula_anonymous": "A2B7C12",
"energy": -313.93251208,
"energy_per_atom": -7.47458362095238,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -265.86051208,
"band_gap": 0.5819999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 68.000187,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:57.582000Z",
"spacegroup": 141
},
{
"id": "mp-1214542",
"created_at": "2022-09-04T14:48:31.538873Z",
"structure_string": "Ba12 Y4 Ga8 O30\n1.0\n6.040619 0.000000 0.000000\n0.000000 8.071109 0.000000\n0.000000 0.412853 18.646241\nBa Y Ga O\n12 4 8 30\ndirect\n0.756605 0.498675 0.078616 Ba\n0.243395 0.501325 0.921384 Ba\n0.756605 0.501325 0.421384 Ba\n0.243395 0.498675 0.578616 Ba\n0.744419 0.971719 0.089822 Ba\n0.255581 0.028281 0.910178 Ba\n0.744419 0.028281 0.410178 Ba\n0.255581 0.971719 0.589822 Ba\n0.723332 0.000000 0.750000 Ba\n0.276668 0.000000 0.250000 Ba\n0.666833 0.500000 0.750000 Ba\n0.333167 0.500000 0.250000 Ba\n0.745446 0.751844 0.909877 Y\n0.254554 0.248156 0.090123 Y\n0.745446 0.248156 0.590123 Y\n0.254554 0.751844 0.409877 Y\n0.751278 0.754157 0.558652 Ga\n0.248722 0.245843 0.441348 Ga\n0.751278 0.245843 0.941348 Ga\n0.248722 0.754157 0.058652 Ga\n0.775340 0.770458 0.266178 Ga\n0.224660 0.229542 0.733822 Ga\n0.775340 0.229542 0.233822 Ga\n0.224660 0.770458 0.766178 Ga\n0.206292 0.000000 0.750000 O\n0.793708 0.000000 0.250000 O\n0.503436 0.765413 0.000355 O\n0.496564 0.234587 0.999645 O\n0.503436 0.234587 0.499645 O\n0.496564 0.765413 0.500355 O\n0.761478 0.953479 0.608735 O\n0.238522 0.046521 0.391265 O\n0.761478 0.046521 0.891265 O\n0.238522 0.953479 0.108735 O\n0.004305 0.763786 0.995085 O\n0.995695 0.236214 0.004915 O\n0.004305 0.236214 0.504915 O\n0.995695 0.763786 0.495085 O\n0.326143 0.688795 0.681483 O\n0.673857 0.311205 0.318517 O\n0.326143 0.311205 0.818517 O\n0.673857 0.688795 0.181483 O\n0.450225 0.748484 0.835752 O\n0.549775 0.251516 0.164248 O\n0.450225 0.251516 0.664248 O\n0.549775 0.748484 0.335752 O\n0.955483 0.725676 0.809520 O\n0.044517 0.274324 0.190480 O\n0.955483 0.274324 0.690480 O\n0.044517 0.725676 0.309520 O\n0.756254 0.533314 0.592140 O\n0.243746 0.466686 0.407860 O\n0.756254 0.466686 0.907860 O\n0.243746 0.533314 0.092140 O\n",
"nsites": 54,
"nelements": 4,
"elements": [
"Ba",
"Y",
"Ga",
"O"
],
"chemical_system": "Ba-Ga-O-Y",
"density": 5.55525914513155,
"density_atomic": 0.0594001866844211,
"volume": 909.0880519768231,
"volume_molar": 10.13825224488634,
"formula_full": "Ba12 Y4 Ga8 O30",
"formula_reduced": "Ba6Y2Ga4O15",
"formula_anonymous": "A2B4C6D15",
"energy": -383.00262192,
"energy_per_atom": -7.092641146666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -362.39262192,
"band_gap": 3.6041,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.001869,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:57.617000Z",
"spacegroup": 13
},
{
"id": "mp-1244921",
"created_at": "2022-09-04T14:48:31.120321Z",
"structure_string": "Zn50 S50\n1.0\n13.017788 -0.051732 -0.773331\n-0.003545 14.269960 0.920065\n-0.764031 0.924506 13.003908\nZn S\n50 50\ndirect\n0.407023 0.289109 0.090411 Zn\n0.503683 0.311117 0.457761 Zn\n0.526822 0.372910 0.194750 Zn\n0.049332 0.844098 0.067791 Zn\n0.571577 0.065342 0.580597 Zn\n0.578076 0.729617 0.028324 Zn\n0.665969 0.952252 0.174232 Zn\n0.873768 0.329562 0.414692 Zn\n0.700310 0.968217 0.727426 Zn\n0.291948 0.837191 0.035880 Zn\n0.522957 0.988793 0.351958 Zn\n0.909474 0.241037 0.896158 Zn\n0.250393 0.605641 0.640273 Zn\n0.838465 0.705720 0.215136 Zn\n0.774426 0.422061 0.753619 Zn\n0.586021 0.384763 0.913148 Zn\n0.393321 0.687368 0.049141 Zn\n0.840977 0.099548 0.580166 Zn\n0.983841 0.194823 0.167352 Zn\n0.488447 0.693935 0.860075 Zn\n0.187772 0.948875 0.292526 Zn\n0.276690 0.867312 0.691972 Zn\n0.735929 0.542889 0.939367 Zn\n0.963620 0.104085 0.374976 Zn\n0.537608 0.570552 0.366494 Zn\n0.989550 0.854991 0.312730 Zn\n0.748229 0.915905 0.931587 Zn\n0.997704 0.452868 0.438961 Zn\n0.599953 0.579952 0.648679 Zn\n0.257786 0.105632 0.862744 Zn\n0.103810 0.877921 0.464301 Zn\n0.393110 0.261540 0.733844 Zn\n0.731272 0.117539 0.332492 Zn\n0.145434 0.109231 0.008566 Zn\n0.669801 0.764524 0.820819 Zn\n0.558718 0.896321 0.836710 Zn\n0.725370 0.783006 0.381428 Zn\n0.164807 0.659117 0.339314 Zn\n0.320040 0.448235 0.900056 Zn\n0.249394 0.227051 0.279581 Zn\n0.921605 0.643426 0.714993 Zn\n0.296123 0.827136 0.419482 Zn\n0.017863 0.443378 0.731491 Zn\n0.995670 0.920380 0.693685 Zn\n0.597726 0.888420 0.569951 Zn\n0.810947 0.344258 0.024068 Zn\n0.813885 0.576390 0.510754 Zn\n0.217826 0.637591 0.893607 Zn\n0.119111 0.215839 0.815005 Zn\n0.273158 0.432120 0.431402 Zn\n0.359885 0.984436 0.932096 S\n0.639172 0.187008 0.456162 S\n0.679002 0.424334 0.068587 S\n0.324491 0.710993 0.760747 S\n0.326085 0.281627 0.424149 S\n0.808183 0.865305 0.249633 S\n0.413155 0.029928 0.470707 S\n0.136472 0.957439 0.608004 S\n0.951261 0.100161 0.019884 S\n0.588263 0.420414 0.350619 S\n0.179224 0.508214 0.779726 S\n0.880433 0.524731 0.842500 S\n0.022039 0.765435 0.772269 S\n0.576913 0.549729 0.824866 S\n0.177520 0.716697 0.502565 S\n0.982985 0.319732 0.037768 S\n0.181988 0.951378 0.105846 S\n0.423202 0.319438 0.898757 S\n0.604394 0.892534 0.026483 S\n0.765351 0.247036 0.541046 S\n0.462289 0.613828 0.515289 S\n0.970388 0.287301 0.737935 S\n0.107807 0.115328 0.296123 S\n0.241468 0.192620 0.698090 S\n0.254351 0.215809 0.111073 S\n0.985311 0.553138 0.580791 S\n0.416451 0.645580 0.238246 S\n0.677884 0.739697 0.650177 S\n0.310026 0.539910 0.026288 S\n0.366056 0.503020 0.571576 S\n0.310304 0.742642 0.275644 S\n0.016635 0.729982 0.209892 S\n0.567662 0.835541 0.404330 S\n0.910106 0.957797 0.011490 S\n0.813991 0.742038 0.576386 S\n0.846092 0.010923 0.447579 S\n0.876603 0.018508 0.738821 S\n0.737454 0.627885 0.341935 S\n0.130740 0.500469 0.339755 S\n0.702918 0.474481 0.591369 S\n0.758471 0.667427 0.048697 S\n0.401247 0.893390 0.553591 S\n0.552034 0.152739 0.713483 S\n0.112619 0.762894 0.920566 S\n0.825618 0.757712 0.934737 S\n0.590996 0.079510 0.220382 S\n0.399214 0.960837 0.787456 S\n0.727646 0.293164 0.863175 S\n0.533837 0.297228 0.645611 S\n0.852674 0.230737 0.278099 S\n",
"nsites": 100,
"nelements": 2,
"elements": [
"Zn",
"S"
],
"chemical_system": "S-Zn",
"density": 3.377444643154488,
"density_atomic": 0.04173307150052973,
"volume": 2396.181167703668,
"volume_molar": 14.430140278372658,
"formula_full": "Zn50 S50",
"formula_reduced": "ZnS",
"formula_anonymous": "AB",
"energy": -332.01503896,
"energy_per_atom": -3.3201503896,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -306.86503896,
"band_gap": 1.0343,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:57.620000Z",
"spacegroup": 1
},
{
"id": "mp-996943",
"created_at": "2022-09-04T14:48:30.210575Z",
"structure_string": "Cs2 Na1 In1 Br6\n1.0\n0.000000 5.678365 5.678365\n5.678365 0.000000 5.678365\n5.678365 5.678365 0.000000\nCs Na In Br\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Cs\n0.250000 0.250000 0.250000 Cs\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 In\n0.760701 0.239299 0.239299 Br\n0.239299 0.239299 0.760701 Br\n0.239299 0.760701 0.760701 Br\n0.239299 0.760701 0.239299 Br\n0.760701 0.239299 0.760701 Br\n0.760701 0.760701 0.239299 Br\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Cs",
"Na",
"In",
"Br"
],
"chemical_system": "Br-Cs-In-Na",
"density": 4.004339376709322,
"density_atomic": 0.027308641044013326,
"volume": 366.1844609507666,
"volume_molar": 22.0521436797024,
"formula_full": "Cs2 Na1 In1 Br6",
"formula_reduced": "Cs2NaInBr6",
"formula_anonymous": "ABC2D6",
"energy": -32.90426344,
"energy_per_atom": -3.290426344,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -29.70026344,
"band_gap": 1.8935,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 2.7e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:57.622000Z",
"spacegroup": 225
},
{
"id": "mp-1520676",
"created_at": "2022-09-04T14:48:30.916264Z",
"structure_string": "Ba4 Sr4 Tb4 Ce4 O24\n1.0\n8.777314 0.000000 0.000000\n0.000000 8.773478 0.000000\n0.000000 0.000000 8.771743\nBa Sr Tb Ce O\n4 4 4 4 24\ndirect\n-0.000000 0.000000 0.000000 Ba\n0.500000 0.500000 0.500000 Ba\n0.500000 0.000000 0.500000 Ba\n0.500000 0.500000 0.000000 Ba\n-0.000000 0.500000 0.500000 Sr\n0.500000 0.000000 0.000000 Sr\n-0.000000 0.500000 0.000000 Sr\n-0.000000 0.000000 0.500000 Sr\n0.246589 0.249788 0.248875 Tb\n0.753411 0.750212 0.248875 Tb\n0.753411 0.249788 0.751125 Tb\n0.246589 0.750212 0.751125 Tb\n0.753260 0.750707 0.749629 Ce\n0.246740 0.249293 0.749629 Ce\n0.246740 0.750707 0.250371 Ce\n0.753260 0.249293 0.250371 Ce\n0.997452 0.202147 0.289944 O\n0.002548 0.797853 0.289944 O\n0.002548 0.202147 0.710056 O\n0.997452 0.797853 0.710056 O\n0.286885 0.997658 0.203700 O\n0.286885 0.002342 0.796300 O\n0.713115 0.002342 0.203700 O\n0.713115 0.997658 0.796300 O\n0.203330 0.290776 0.997135 O\n0.796670 0.290776 0.002865 O\n0.203330 0.709224 0.002865 O\n0.796670 0.709224 0.997135 O\n0.502692 0.282906 0.222797 O\n0.497308 0.717094 0.222797 O\n0.497308 0.282906 0.777203 O\n0.502692 0.717094 0.777203 O\n0.209886 0.502286 0.291894 O\n0.209886 0.497714 0.708106 O\n0.790114 0.497714 0.291894 O\n0.790114 0.502286 0.708106 O\n0.281305 0.219537 0.502232 O\n0.718695 0.219537 0.497768 O\n0.281305 0.780463 0.497768 O\n0.718695 0.780463 0.502232 O\n",
"nsites": 40,
"nelements": 5,
"elements": [
"Ba",
"Sr",
"Tb",
"Ce",
"O"
],
"chemical_system": "Ba-Ce-O-Sr-Tb",
"density": 6.096362324078474,
"density_atomic": 0.059216217902534854,
"volume": 675.4906243056048,
"volume_molar": 10.169749054071573,
"formula_full": "Ba4 Sr4 Tb4 Ce4 O24",
"formula_reduced": "BaSrTbCeO6",
"formula_anonymous": "ABCDE6",
"energy": -309.8003586,
"energy_per_atom": -7.745008964999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -293.3123586,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0000016,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:57.643000Z",
"spacegroup": 16
},
{
"id": "mp-510763",
"created_at": "2022-09-04T14:48:13.829480Z",
"structure_string": "V4 As4 O20\n1.0\n6.438580 0.000000 0.000000\n0.000000 7.501092 0.000000\n0.000000 0.000000 7.980355\nV As O\n4 4 20\ndirect\n0.250000 0.734864 0.169607 V\n0.750000 0.234864 0.330393 V\n0.250000 0.765136 0.669607 V\n0.750000 0.265136 0.830393 V\n0.750000 0.614909 0.121251 As\n0.250000 0.114909 0.378749 As\n0.750000 0.885091 0.621251 As\n0.250000 0.385091 0.878749 As\n0.250000 0.503945 0.062344 O\n0.750000 0.169757 0.137452 O\n0.541206 0.755599 0.121532 O\n0.958794 0.755599 0.121532 O\n0.250000 0.984534 0.199677 O\n0.750000 0.484534 0.300323 O\n0.041206 0.255599 0.378468 O\n0.458794 0.255599 0.378468 O\n0.250000 0.669757 0.362548 O\n0.750000 0.003945 0.437656 O\n0.250000 0.996055 0.562344 O\n0.750000 0.330243 0.637452 O\n0.541206 0.744401 0.621532 O\n0.958794 0.744401 0.621532 O\n0.250000 0.515466 0.699677 O\n0.750000 0.015466 0.800323 O\n0.041206 0.244401 0.878468 O\n0.458794 0.244401 0.878468 O\n0.250000 0.830243 0.862548 O\n0.750000 0.496055 0.937656 O\n",
"nsites": 28,
"nelements": 3,
"elements": [
"V",
"As",
"O"
],
"chemical_system": "As-O-V",
"density": 3.5476802387243973,
"density_atomic": 0.07264759340696093,
"volume": 385.4222650315227,
"volume_molar": 8.289525471635198,
"formula_full": "V4 As4 O20",
"formula_reduced": "VAsO5",
"formula_anonymous": "ABC5",
"energy": -208.46908537,
"energy_per_atom": -7.4453244775,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -187.92908537,
"band_gap": 2.1315000000000004,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0017938,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:57.676000Z",
"spacegroup": 62
},
{
"id": "mp-1246062",
"created_at": "2022-09-04T14:48:31.009687Z",
"structure_string": "Ti2 Cd8 N8\n1.0\n5.889179 -0.085979 -0.273038\n2.114573 5.443607 0.130787\n1.196612 2.688799 8.459878\nTi Cd N\n2 8 8\ndirect\n0.714001 0.847974 0.767459 Ti\n0.285999 0.152026 0.232541 Ti\n0.723393 0.637690 0.188083 Cd\n0.276607 0.362310 0.811917 Cd\n0.759860 0.241216 0.996117 Cd\n0.240140 0.758784 0.003883 Cd\n0.751018 0.469790 0.581248 Cd\n0.248982 0.530210 0.418752 Cd\n0.253644 0.931152 0.589828 Cd\n0.746356 0.068848 0.410172 Cd\n0.966256 0.705441 0.625074 N\n0.033744 0.294559 0.374926 N\n0.838879 0.851678 0.957533 N\n0.161121 0.148322 0.042467 N\n0.496644 0.646566 0.811483 N\n0.503356 0.353434 0.188517 N\n0.469288 0.799804 0.367735 N\n0.530712 0.200196 0.632265 N\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Ti",
"Cd",
"N"
],
"chemical_system": "Cd-N-Ti",
"density": 6.786312383561775,
"density_atomic": 0.06644770345645219,
"volume": 270.8897232512581,
"volume_molar": 9.062978021425119,
"formula_full": "Ti2 Cd8 N8",
"formula_reduced": "Ti(CdN)4",
"formula_anonymous": "AB4C4",
"energy": -91.4741556,
"energy_per_atom": -5.081897533333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -88.5861556,
"band_gap": 0.0952999999999999,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0053553,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:57.692000Z",
"spacegroup": 2
}
]
}