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=-energy_uncorrected&page=11473",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-energy_uncorrected&page=11471",
"results": [
{
"id": "mp-1154758",
"created_at": "2022-09-04T14:48:30.244493Z",
"structure_string": "Mg12 Si12 Ni8 O48\n1.0\n-5.824663 5.824663 5.824663\n5.824663 -5.824663 5.824663\n5.824663 5.824663 -5.824663\nMg Si Ni O\n12 12 8 48\ndirect\n0.250000 0.375000 0.125000 Mg\n0.750000 0.125000 0.375000 Mg\n0.375000 0.125000 0.250000 Mg\n0.125000 0.375000 0.750000 Mg\n0.250000 0.875000 0.625000 Mg\n0.125000 0.250000 0.375000 Mg\n0.625000 0.250000 0.875000 Mg\n0.750000 0.625000 0.875000 Mg\n0.875000 0.750000 0.625000 Mg\n0.875000 0.625000 0.250000 Mg\n0.625000 0.875000 0.750000 Mg\n0.375000 0.750000 0.125000 Mg\n0.125000 0.750000 0.875000 Si\n0.875000 0.250000 0.125000 Si\n0.750000 0.375000 0.625000 Si\n0.125000 0.875000 0.250000 Si\n0.250000 0.125000 0.875000 Si\n0.375000 0.625000 0.750000 Si\n0.375000 0.250000 0.625000 Si\n0.875000 0.125000 0.750000 Si\n0.625000 0.375000 0.250000 Si\n0.750000 0.875000 0.125000 Si\n0.250000 0.625000 0.375000 Si\n0.625000 0.750000 0.375000 Si\n0.500000 0.000000 0.000000 Ni\n0.500000 0.500000 0.000000 Ni\n0.000000 0.500000 0.500000 Ni\n0.000000 0.000000 0.500000 Ni\n0.500000 0.500000 0.500000 Ni\n0.000000 0.500000 0.000000 Ni\n0.500000 0.000000 0.500000 Ni\n0.000000 0.000000 0.000000 Ni\n0.587611 0.897237 0.374643 O\n0.374643 0.587611 0.897237 O\n0.287032 0.309626 0.912389 O\n0.477406 0.602763 0.190374 O\n0.309626 0.897237 0.022594 O\n0.125357 0.022594 0.212968 O\n0.374643 0.287032 0.477406 O\n0.897237 0.374643 0.587611 O\n0.190374 0.212968 0.587611 O\n0.477406 0.374643 0.287032 O\n0.897237 0.022594 0.309626 O\n0.602763 0.912389 0.125357 O\n0.912389 0.125357 0.602763 O\n0.287032 0.477406 0.374643 O\n0.587611 0.190374 0.212968 O\n0.212968 0.587611 0.190374 O\n0.022594 0.309626 0.897237 O\n0.912389 0.287032 0.309626 O\n0.022594 0.212968 0.125357 O\n0.809626 0.787032 0.412389 O\n0.190374 0.477406 0.602763 O\n0.602763 0.190374 0.477406 O\n0.212968 0.125357 0.022594 O\n0.125357 0.602763 0.912389 O\n0.412389 0.102763 0.625357 O\n0.625357 0.412389 0.102763 O\n0.712968 0.690374 0.087611 O\n0.522594 0.397237 0.809626 O\n0.690374 0.102763 0.977406 O\n0.874643 0.977406 0.787032 O\n0.625357 0.712968 0.522594 O\n0.102763 0.625357 0.412389 O\n0.874643 0.397237 0.087611 O\n0.787032 0.874643 0.977406 O\n0.397237 0.809626 0.522594 O\n0.690374 0.087611 0.712968 O\n0.809626 0.522594 0.397237 O\n0.977406 0.787032 0.874643 O\n0.087611 0.712968 0.690374 O\n0.977406 0.690374 0.102763 O\n0.787032 0.412389 0.809626 O\n0.412389 0.809626 0.787032 O\n0.712968 0.522594 0.625357 O\n0.087611 0.874643 0.397237 O\n0.397237 0.087611 0.874643 O\n0.102763 0.977406 0.690374 O\n0.522594 0.625357 0.712968 O\n0.309626 0.912389 0.287032 O\n",
"nsites": 80,
"nelements": 4,
"elements": [
"Mg",
"Si",
"Ni",
"O"
],
"chemical_system": "Mg-Ni-O-Si",
"density": 3.9204498735360755,
"density_atomic": 0.10120863926424088,
"volume": 790.44635499082,
"volume_molar": 5.9502240162295585,
"formula_full": "Mg12 Si12 Ni8 O48",
"formula_reduced": "Mg3Si3(NiO6)2",
"formula_anonymous": "A2B3C3D12",
"energy": -573.68534887,
"energy_per_atom": -7.1710668608749994,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -520.38134887,
"band_gap": 0.0819,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.9966553,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:56.574000Z",
"spacegroup": 230
},
{
"id": "mp-561008",
"created_at": "2022-09-04T14:46:02.544865Z",
"structure_string": "Ca8 P16 O48\n1.0\n10.155995 6.939334 0.000000\n-10.155995 6.939334 0.000000\n0.000000 0.562569 6.822845\nCa P O\n8 16 48\ndirect\n0.139918 0.520487 0.684765 Ca\n0.640923 0.529370 0.195704 Ca\n0.151614 0.020653 0.189142 Ca\n0.647682 0.029229 0.700533 Ca\n0.029229 0.647682 0.200533 Ca\n0.020653 0.151614 0.689142 Ca\n0.529370 0.640923 0.695704 Ca\n0.520487 0.139918 0.184765 Ca\n0.457295 0.348744 0.504891 P\n0.955795 0.357711 0.022443 P\n0.000014 0.862972 0.567017 P\n0.821278 0.681581 0.822905 P\n0.839567 0.499405 0.538144 P\n0.327315 0.710849 0.359397 P\n0.862972 0.000014 0.067017 P\n0.215302 0.326010 0.364708 P\n0.179396 0.827294 0.835454 P\n0.681581 0.821278 0.322905 P\n0.326010 0.215302 0.864708 P\n0.827294 0.179396 0.335454 P\n0.357711 0.955795 0.522443 P\n0.710849 0.327315 0.859397 P\n0.348744 0.457295 0.004891 P\n0.499405 0.839567 0.038144 P\n0.287887 0.008299 0.403031 O\n0.671277 0.903281 0.469986 O\n0.399154 0.655494 0.466143 O\n0.347681 0.833847 0.444370 O\n0.668436 0.699172 0.396068 O\n0.848150 0.166732 0.549317 O\n0.375020 0.748760 0.132471 O\n0.640449 0.198134 0.860416 O\n0.833847 0.347681 0.944370 O\n0.336414 0.363711 0.467307 O\n0.748760 0.375020 0.632471 O\n0.198134 0.640449 0.360416 O\n0.014207 0.787000 0.410930 O\n0.350972 0.130757 0.005194 O\n0.422109 0.248103 0.680403 O\n0.655494 0.399154 0.966143 O\n0.166732 0.848150 0.049317 O\n0.012777 0.985750 0.499399 O\n0.248103 0.422109 0.180403 O\n0.304495 0.920359 0.745708 O\n0.030961 0.485328 0.025608 O\n0.514604 0.810528 0.829792 O\n0.091931 0.876765 0.730021 O\n0.804681 0.876032 0.192372 O\n0.008299 0.287887 0.903031 O\n0.699172 0.668436 0.896068 O\n0.876765 0.091931 0.230021 O\n0.985750 0.012777 0.999399 O\n0.920359 0.304495 0.245708 O\n0.363711 0.336414 0.967307 O\n0.164441 0.705750 0.788028 O\n0.803491 0.589245 0.659779 O\n0.178077 0.204648 0.298399 O\n0.505698 0.306532 0.331180 O\n0.810528 0.514604 0.329792 O\n0.589245 0.803491 0.159779 O\n0.306532 0.505698 0.831180 O\n0.204648 0.178077 0.798399 O\n0.876032 0.804681 0.692372 O\n0.535488 0.466239 0.565434 O\n0.466239 0.535488 0.065434 O\n0.787000 0.014207 0.910930 O\n0.485328 0.030961 0.525608 O\n0.130757 0.350972 0.505194 O\n0.964385 0.512680 0.560694 O\n0.705750 0.164441 0.288028 O\n0.903281 0.671277 0.969986 O\n0.512680 0.964385 0.060694 O\n",
"nsites": 72,
"nelements": 3,
"elements": [
"Ca",
"P",
"O"
],
"chemical_system": "Ca-O-P",
"density": 2.7353732143996803,
"density_atomic": 0.07486808521538788,
"volume": 961.6914843335891,
"volume_molar": 8.043668731041956,
"formula_full": "Ca8 P16 O48",
"formula_reduced": "Ca(PO3)2",
"formula_anonymous": "AB2C6",
"energy": -553.35856425,
"energy_per_atom": -7.685535614583333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -520.38256425,
"band_gap": 5.5318000000000005,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0033098,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:20.198000Z",
"spacegroup": 9
},
{
"id": "mp-1194806",
"created_at": "2022-09-04T14:48:25.707484Z",
"structure_string": "Zn6 H48 C24 Br16 O12\n1.0\n9.233259 0.000000 0.000000\n-3.384102 11.108971 0.000000\n-0.461235 -3.899174 15.170147\nZn H C Br O\n6 48 24 16 12\ndirect\n0.245068 0.850789 0.797204 Zn\n0.754932 0.149211 0.202796 Zn\n0.054460 0.744350 0.002768 Zn\n0.945540 0.255650 0.997232 Zn\n0.470660 0.400610 0.567095 Zn\n0.529340 0.599390 0.432905 Zn\n0.358686 0.653212 0.026914 H\n0.641314 0.346788 0.973086 H\n0.391833 0.594026 0.916156 H\n0.608167 0.405974 0.083844 H\n0.159556 0.452353 0.871079 H\n0.840444 0.547647 0.128921 H\n0.001063 0.508373 0.860729 H\n0.998937 0.491627 0.139271 H\n0.559684 0.811227 0.979997 H\n0.440316 0.188773 0.020003 H\n0.395301 0.863255 0.997722 H\n0.604699 0.136745 0.002278 H\n0.117519 0.469108 0.718394 H\n0.882481 0.530892 0.281606 H\n0.295384 0.576401 0.768847 H\n0.704616 0.423599 0.231153 H\n0.484994 0.715735 0.700591 H\n0.515006 0.284265 0.299409 H\n0.637032 0.852783 0.699896 H\n0.362968 0.147217 0.300104 H\n0.450692 0.174487 0.729157 H\n0.549308 0.825513 0.270843 H\n0.510904 0.117041 0.815951 H\n0.489096 0.882959 0.184049 H\n0.880972 0.742745 0.763182 H\n0.119028 0.257255 0.236818 H\n0.849349 0.714905 0.644639 H\n0.150651 0.285095 0.355361 H\n0.643535 0.934405 0.860317 H\n0.356465 0.065595 0.139683 H\n0.636700 0.773911 0.842142 H\n0.363300 0.226089 0.157858 H\n0.151523 0.145865 0.736101 H\n0.848477 0.854135 0.263899 H\n0.205581 0.041637 0.648782 H\n0.794419 0.958363 0.351218 H\n0.595096 0.013841 0.681770 H\n0.404904 0.986159 0.318230 H\n0.411633 0.970419 0.621656 H\n0.588367 0.029581 0.378344 H\n0.939915 0.946098 0.662533 H\n0.060085 0.053902 0.337467 H\n0.975556 0.970274 0.780436 H\n0.024444 0.029726 0.219564 H\n0.030848 0.596800 0.622119 H\n0.969152 0.403200 0.377881 H\n0.907292 0.540154 0.700576 H\n0.092708 0.459846 0.299424 H\n0.349519 0.663844 0.959243 C\n0.650481 0.336156 0.040757 C\n0.124355 0.530668 0.858779 C\n0.875645 0.469332 0.141221 C\n0.440297 0.793910 0.956250 C\n0.559703 0.206090 0.043750 C\n0.171808 0.553725 0.770938 C\n0.828192 0.446275 0.229062 C\n0.535634 0.815332 0.731759 C\n0.464366 0.184668 0.268241 C\n0.436200 0.091186 0.754424 C\n0.563800 0.908814 0.245576 C\n0.933238 0.729546 0.700648 C\n0.066762 0.270454 0.299352 C\n0.574653 0.837480 0.829834 C\n0.425347 0.162520 0.170166 C\n0.168479 0.053801 0.715395 C\n0.831521 0.946199 0.284605 C\n0.472043 0.988934 0.687215 C\n0.527957 0.011066 0.312785 C\n0.023040 0.952663 0.716749 C\n0.976960 0.047337 0.283251 C\n0.995065 0.620571 0.688588 C\n0.004935 0.379429 0.311412 C\n0.143965 0.925853 0.935053 Br\n0.856035 0.074147 0.064947 Br\n0.796143 0.637572 0.955324 Br\n0.203857 0.362428 0.044676 Br\n0.152269 0.799999 0.152659 Br\n0.847731 0.200001 0.847341 Br\n0.550021 0.458838 0.720148 Br\n0.449979 0.541162 0.279852 Br\n0.325061 0.180860 0.509471 Br\n0.674939 0.819140 0.490529 Br\n0.315889 0.527814 0.522652 Br\n0.684111 0.472186 0.477348 Br\n0.021535 0.197334 0.547073 Br\n0.978465 0.802666 0.452927 Br\n0.769577 0.210905 0.570942 Br\n0.230423 0.789095 0.429058 Br\n0.127177 0.656338 0.752690 O\n0.872823 0.343662 0.247310 O\n0.060990 0.837780 0.702607 O\n0.939010 0.162220 0.297393 O\n0.283202 0.046765 0.777421 O\n0.716798 0.953235 0.222579 O\n0.422067 0.873555 0.715328 O\n0.577933 0.126445 0.284672 O\n0.431170 0.809591 0.867301 O\n0.568830 0.190409 0.132699 O\n0.190025 0.639405 0.931034 O\n0.809975 0.360595 0.068966 O\n",
"nsites": 106,
"nelements": 5,
"elements": [
"Zn",
"H",
"C",
"Br",
"O"
],
"chemical_system": "Br-C-H-O-Zn",
"density": 2.3472753783708997,
"density_atomic": 0.0681219741296378,
"volume": 1556.0324161815888,
"volume_molar": 8.84023229940418,
"formula_full": "Zn6 H48 C24 Br16 O12",
"formula_reduced": "Zn3H24C12(Br4O3)2",
"formula_anonymous": "A3B6C8D12E24",
"energy": -528.72069924,
"energy_per_atom": -4.987931124905661,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -520.47669924,
"band_gap": 2.1113,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0007958,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:35.282000Z",
"spacegroup": 2
},
{
"id": "mp-759334",
"created_at": "2022-09-04T14:48:13.997090Z",
"structure_string": "Li12 Cu12 P12 O48\n1.0\n5.273518 -9.134002 0.000000\n5.273518 9.134002 0.000000\n0.000000 0.000000 12.355673\nLi Cu P O\n12 12 12 48\ndirect\n0.000000 0.500000 0.009344 Li\n0.000000 0.500000 0.657322 Li\n0.000000 0.500000 0.333333 Li\n0.000000 0.000000 0.166667 Li\n0.000000 0.000000 0.500000 Li\n0.000000 0.000000 0.833333 Li\n0.500000 0.500000 0.342678 Li\n0.500000 0.500000 0.666667 Li\n0.500000 0.500000 0.990656 Li\n0.500000 0.000000 0.323989 Li\n0.500000 0.000000 0.000000 Li\n0.500000 0.000000 0.676011 Li\n0.000000 0.743674 0.833333 Cu\n0.000000 0.256326 0.833333 Cu\n0.248177 0.751823 0.166667 Cu\n0.248177 0.496355 0.500000 Cu\n0.503645 0.751823 0.833333 Cu\n0.256326 0.256326 0.166667 Cu\n0.256326 0.000000 0.500000 Cu\n0.743674 0.743674 0.166667 Cu\n0.496355 0.248177 0.833333 Cu\n0.751823 0.503645 0.500000 Cu\n0.751823 0.248177 0.166667 Cu\n0.743674 0.000000 0.500000 Cu\n0.000000 0.756430 0.333333 P\n0.248285 0.751715 0.666667 P\n0.000000 0.243570 0.333333 P\n0.248285 0.496570 0.000000 P\n0.243570 0.243570 0.666667 P\n0.503430 0.751715 0.333333 P\n0.243570 0.000000 0.000000 P\n0.496570 0.248285 0.333333 P\n0.756430 0.756430 0.666667 P\n0.751715 0.503430 0.000000 P\n0.751715 0.248285 0.666667 P\n0.756430 0.000000 0.000000 P\n0.072334 0.880848 0.418152 O\n0.119152 0.927666 0.915181 O\n0.102268 0.698392 0.727690 O\n0.107489 0.715124 0.279169 O\n0.284876 0.892511 0.054164 O\n0.301608 0.897732 0.605644 O\n0.204671 0.618577 0.592478 O\n0.102268 0.403876 0.938977 O\n0.204671 0.586094 0.074188 O\n0.107489 0.392364 0.387497 O\n0.072334 0.191485 0.248514 O\n0.381423 0.795329 0.740855 O\n0.413906 0.795329 0.259145 O\n0.119152 0.191485 0.751486 O\n0.284876 0.392364 0.612503 O\n0.381423 0.586094 0.925812 O\n0.301608 0.403876 0.061023 O\n0.413906 0.618577 0.407522 O\n0.191485 0.119152 0.581848 O\n0.191485 0.072334 0.084819 O\n0.596124 0.897732 0.394356 O\n0.607636 0.892511 0.945836 O\n0.607636 0.715124 0.720831 O\n0.403876 0.301608 0.272310 O\n0.596124 0.698392 0.272310 O\n0.392364 0.284876 0.720831 O\n0.392364 0.107489 0.945836 O\n0.403876 0.102268 0.394356 O\n0.808515 0.927666 0.084819 O\n0.808515 0.880848 0.581848 O\n0.586094 0.381423 0.407522 O\n0.698392 0.596124 0.061023 O\n0.618577 0.413906 0.925812 O\n0.715124 0.607636 0.612503 O\n0.880848 0.808515 0.751486 O\n0.586094 0.204671 0.259145 O\n0.618577 0.204671 0.740855 O\n0.927666 0.808515 0.248514 O\n0.892511 0.607636 0.387497 O\n0.795329 0.413906 0.074188 O\n0.897732 0.596124 0.938977 O\n0.795329 0.381423 0.592478 O\n0.698392 0.102268 0.605644 O\n0.715124 0.107489 0.054164 O\n0.892511 0.284876 0.279169 O\n0.897732 0.301608 0.727690 O\n0.880848 0.072334 0.915181 O\n0.927666 0.119152 0.418152 O\n",
"nsites": 84,
"nelements": 4,
"elements": [
"Li",
"Cu",
"P",
"O"
],
"chemical_system": "Cu-Li-O-P",
"density": 2.76988110323463,
"density_atomic": 0.0705702001844745,
"volume": 1190.3041195918283,
"volume_molar": 8.533546375464123,
"formula_full": "Li12 Cu12 P12 O48",
"formula_reduced": "LiCuPO4",
"formula_anonymous": "ABCD4",
"energy": -553.47744392,
"energy_per_atom": -6.58901718952381,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -520.50144392,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 11.9109038,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:40.373000Z",
"spacegroup": 181
},
{
"id": "mp-530217",
"created_at": "2022-09-04T14:41:56.786574Z",
"structure_string": "Pr4 Zr12 F60\n1.0\n8.345468 0.000000 0.000000\n-1.461041 8.219652 0.000000\n-2.911729 -3.566259 16.041752\nPr Zr F\n4 12 60\ndirect\n0.821295 0.674303 0.125155 Pr\n0.322344 0.750799 0.588250 Pr\n0.677656 0.249201 0.411750 Pr\n0.178705 0.325697 0.874845 Pr\n0.324605 0.759213 0.087844 Zr\n0.252468 0.820568 0.335744 Zr\n0.752227 0.750527 0.378099 Zr\n0.250814 0.826642 0.841689 Zr\n0.824001 0.679703 0.628789 Zr\n0.749053 0.747002 0.873490 Zr\n0.250947 0.252998 0.126510 Zr\n0.175999 0.320297 0.371211 Zr\n0.749186 0.173358 0.158311 Zr\n0.247773 0.249473 0.621901 Zr\n0.747532 0.179432 0.664256 Zr\n0.675395 0.240787 0.912156 Zr\n0.535556 0.965284 0.117777 F\n0.847815 0.967640 0.160763 F\n0.784918 0.000473 0.390552 F\n0.347092 0.808263 0.218700 F\n0.051276 0.758354 0.238872 F\n0.550618 0.979286 0.637466 F\n0.072088 0.693385 0.075820 F\n0.310810 0.851903 0.462581 F\n0.844754 0.944345 0.656295 F\n0.768219 0.002034 0.885887 F\n0.531978 0.657320 0.093026 F\n0.719621 0.725517 0.252611 F\n0.494951 0.726113 0.360155 F\n0.343526 0.825703 0.736701 F\n0.032311 0.746378 0.732058 F\n0.032396 0.683596 0.578747 F\n0.771656 0.775421 0.504006 F\n0.003996 0.775257 0.387288 F\n0.311764 0.852086 0.973403 F\n0.190835 0.554249 0.325105 F\n0.273322 0.500842 0.139412 F\n0.570440 0.650222 0.595923 F\n0.727900 0.725894 0.746868 F\n0.497309 0.725917 0.863923 F\n0.743626 0.445416 0.011295 F\n0.243151 0.523350 0.472853 F\n0.778709 0.782595 0.998505 F\n0.003687 0.777896 0.887150 F\n0.724705 0.499374 0.359460 F\n0.813458 0.426243 0.175785 F\n0.186542 0.573757 0.824215 F\n0.275295 0.500626 0.640540 F\n0.996313 0.222104 0.112850 F\n0.221291 0.217405 0.001495 F\n0.756849 0.476650 0.527147 F\n0.256374 0.554584 0.988705 F\n0.502691 0.274083 0.136077 F\n0.272100 0.274106 0.253132 F\n0.429560 0.349778 0.404077 F\n0.726678 0.499158 0.860588 F\n0.809165 0.445751 0.674895 F\n0.688236 0.147914 0.026597 F\n0.996004 0.224743 0.612712 F\n0.228344 0.224579 0.495994 F\n0.967604 0.316404 0.421253 F\n0.967689 0.253622 0.267942 F\n0.656474 0.174297 0.263299 F\n0.505049 0.273887 0.639845 F\n0.280379 0.274483 0.747389 F\n0.468022 0.342680 0.906974 F\n0.231781 0.997966 0.114113 F\n0.155246 0.055655 0.343705 F\n0.689190 0.148097 0.537419 F\n0.927912 0.306615 0.924180 F\n0.449382 0.020714 0.362534 F\n0.948724 0.241646 0.761128 F\n0.652908 0.191737 0.781300 F\n0.215082 0.999527 0.609448 F\n0.152185 0.032360 0.839237 F\n0.464444 0.034716 0.882223 F\n",
"nsites": 76,
"nelements": 3,
"elements": [
"Pr",
"Zr",
"F"
],
"chemical_system": "F-Pr-Zr",
"density": 4.222556427888215,
"density_atomic": 0.06906494449093777,
"volume": 1100.4135391721368,
"volume_molar": 8.719533193558398,
"formula_full": "Pr4 Zr12 F60",
"formula_reduced": "PrZr3F15",
"formula_anonymous": "AB3C15",
"energy": -548.23143525,
"energy_per_atom": -7.213571516447368,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -520.51143525,
"band_gap": 5.467700000000001,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0024428,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:31.812000Z",
"spacegroup": 2
},
{
"id": "mp-725561",
"created_at": "2022-09-04T14:40:56.602936Z",
"structure_string": "Sr2 La14 Mg4 Ga12 O45\n1.0\n5.579242 0.000000 0.000000\n-2.743247 4.861519 0.000000\n-0.188094 -3.048023 36.477230\nSr La Mg Ga O\n2 14 4 12 45\ndirect\n0.157715 0.627542 0.903440 Sr\n0.028657 0.125138 0.777053 Sr\n0.688937 0.861445 0.970936 La\n0.562722 0.364271 0.845558 La\n0.957086 0.655550 0.651819 La\n0.440116 0.862015 0.719652 La\n0.790338 0.130323 0.530721 La\n0.347953 0.376619 0.595244 La\n0.664142 0.629562 0.405297 La\n0.210990 0.870291 0.469610 La\n0.538963 0.129495 0.280438 La\n0.085419 0.370106 0.344858 La\n0.414916 0.630301 0.154990 La\n0.960273 0.869859 0.219946 La\n0.292010 0.127664 0.031235 La\n0.834290 0.368259 0.096240 La\n0.024909 0.510270 0.004198 Mg\n0.894926 0.009689 0.879106 Mg\n0.767740 0.508241 0.753777 Mg\n0.148342 0.231411 0.685485 Mg\n0.402226 0.233213 0.934503 Ga\n0.631912 0.001860 0.625128 Ga\n0.273650 0.731008 0.809163 Ga\n0.937380 0.249906 0.437679 Ga\n0.500284 0.500169 0.499961 Ga\n0.374755 0.999746 0.375066 Ga\n0.066070 0.752195 0.561726 Ga\n0.686904 0.249792 0.187952 Ga\n0.249851 0.499805 0.250004 Ga\n0.563056 0.749809 0.061493 Ga\n0.126978 0.001009 0.125104 Ga\n0.812250 0.749937 0.312579 Ga\n0.284067 0.916864 0.975649 O\n0.605746 0.103338 0.903037 O\n0.157878 0.409258 0.849124 O\n0.302209 0.412492 0.972638 O\n0.476227 0.601866 0.777281 O\n0.616848 0.595487 0.898005 O\n0.064281 0.069412 0.920417 O\n0.014493 0.895767 0.722941 O\n0.184588 0.918205 0.846728 O\n0.356195 0.091710 0.651538 O\n0.488333 0.091339 0.771784 O\n0.412366 0.913138 0.584668 O\n0.933428 0.569920 0.795638 O\n0.894444 0.410990 0.600062 O\n0.044991 0.430811 0.720633 O\n0.220262 0.584131 0.526644 O\n0.385941 0.599431 0.649061 O\n0.291336 0.416451 0.458422 O\n0.817149 0.078612 0.665064 O\n0.759806 0.905668 0.476145 O\n0.916616 0.923827 0.596877 O\n0.094210 0.082761 0.402179 O\n0.243467 0.095547 0.523658 O\n0.165498 0.916023 0.333522 O\n0.710190 0.584639 0.541327 O\n0.634043 0.404449 0.350918 O\n0.781330 0.417092 0.472970 O\n0.969436 0.582898 0.277164 O\n0.115926 0.595477 0.399082 O\n0.040940 0.416202 0.208417 O\n0.585119 0.084220 0.416388 O\n0.509780 0.904378 0.226065 O\n0.655732 0.917050 0.347849 O\n0.845598 0.083398 0.152154 O\n0.991006 0.095757 0.274114 O\n0.907995 0.913276 0.082949 O\n0.459587 0.583960 0.291477 O\n0.388234 0.402309 0.101247 O\n0.530952 0.417131 0.223006 O\n0.714637 0.585384 0.023973 O\n0.866876 0.598090 0.149393 O\n0.335754 0.084120 0.166868 O\n0.406881 0.919614 0.098095 O\n0.732067 0.100411 0.021325 O\n0.213028 0.585601 0.044794 O\n",
"nsites": 77,
"nelements": 5,
"elements": [
"Sr",
"La",
"Mg",
"Ga",
"O"
],
"chemical_system": "Ga-La-Mg-O-Sr",
"density": 6.333696950808076,
"density_atomic": 0.07782545829813754,
"volume": 989.3934669170166,
"volume_molar": 7.738008733504776,
"formula_full": "Sr2 La14 Mg4 Ga12 O45",
"formula_reduced": "Sr2La14Mg4(Ga4O15)3",
"formula_anonymous": "A2B4C12D14E45",
"energy": -551.50706609,
"energy_per_atom": -7.162429429740259,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -520.59206609,
"band_gap": 0.3547000000000002,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0014234,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:24.485000Z",
"spacegroup": 1
},
{
"id": "mp-1177113",
"created_at": "2022-09-04T14:40:57.671142Z",
"structure_string": "Li5 Mg11 W12 O48\n1.0\n10.592189 0.000000 0.000000\n0.000000 5.246105 0.000000\n0.000000 0.024659 18.059987\nLi Mg W O\n5 11 12 48\ndirect\n0.000000 0.243836 0.297708 Li\n0.500000 0.253675 0.801444 Li\n0.000000 0.748234 0.197685 Li\n0.500000 0.755990 0.702815 Li\n0.000000 0.902089 0.754112 Li\n0.500000 0.095840 0.248185 Mg\n0.325377 0.259897 0.972095 Mg\n0.674623 0.259897 0.972095 Mg\n0.820219 0.247898 0.472690 Mg\n0.179781 0.247898 0.472690 Mg\n0.000000 0.397253 0.753748 Mg\n0.500000 0.595896 0.248621 Mg\n0.332065 0.753553 0.527816 Mg\n0.667935 0.753553 0.527816 Mg\n0.828305 0.739933 0.025084 Mg\n0.171695 0.739933 0.025084 Mg\n0.000000 0.203100 0.941287 W\n0.277031 0.224766 0.655497 W\n0.722969 0.224766 0.655497 W\n0.775526 0.278886 0.154276 W\n0.224474 0.278886 0.154276 W\n0.500000 0.291391 0.439843 W\n0.000000 0.712158 0.557787 W\n0.725295 0.723081 0.844364 W\n0.274705 0.723081 0.844364 W\n0.775790 0.782571 0.345613 W\n0.224210 0.782571 0.345613 W\n0.500000 0.793897 0.059240 W\n0.864576 0.062115 0.375118 O\n0.135424 0.062115 0.375118 O\n0.500000 0.062690 0.989023 O\n0.872419 0.085134 0.213575 O\n0.127581 0.085134 0.213575 O\n0.260735 0.077443 0.074156 O\n0.739265 0.077443 0.074156 O\n0.357915 0.079846 0.463475 O\n0.642085 0.079846 0.463475 O\n0.869286 0.155664 0.703120 O\n0.130714 0.155664 0.703120 O\n0.000000 0.159790 0.839753 O\n0.500000 0.340142 0.337334 O\n0.370098 0.348663 0.205856 O\n0.629902 0.348663 0.205856 O\n0.142113 0.415930 0.964654 O\n0.857887 0.415930 0.964654 O\n0.760655 0.422864 0.572623 O\n0.239345 0.422864 0.572623 O\n0.375039 0.420379 0.712490 O\n0.624961 0.420379 0.712490 O\n0.000000 0.431308 0.495164 O\n0.364349 0.443592 0.873270 O\n0.635651 0.443592 0.873270 O\n0.864297 0.559981 0.127393 O\n0.135703 0.559981 0.127393 O\n0.500000 0.560001 0.510246 O\n0.873638 0.586482 0.288805 O\n0.126362 0.586482 0.288805 O\n0.259587 0.580876 0.427051 O\n0.740413 0.580876 0.427051 O\n0.357518 0.583316 0.037765 O\n0.642482 0.583316 0.037765 O\n0.867999 0.644164 0.793593 O\n0.132001 0.644164 0.793593 O\n0.000000 0.634589 0.654459 O\n0.500000 0.842008 0.163017 O\n0.370801 0.848755 0.295491 O\n0.629199 0.848755 0.295491 O\n0.864310 0.913852 0.535722 O\n0.135690 0.913852 0.535722 O\n0.761881 0.923053 0.925965 O\n0.238119 0.923053 0.925965 O\n0.371978 0.919125 0.785710 O\n0.628022 0.919125 0.785710 O\n0.000000 0.932406 0.012284 O\n0.361622 0.940038 0.624859 O\n0.638378 0.940038 0.624859 O\n",
"nsites": 76,
"nelements": 4,
"elements": [
"Li",
"Mg",
"W",
"O"
],
"chemical_system": "Li-Mg-O-W",
"density": 5.420852600512164,
"density_atomic": 0.07573095941368262,
"volume": 1003.5525838890769,
"volume_molar": 7.952019631897011,
"formula_full": "Li5 Mg11 W12 O48",
"formula_reduced": "Li5Mg11(WO4)12",
"formula_anonymous": "A5B11C12D48",
"energy": -606.82443185,
"energy_per_atom": -7.984531998026315,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -520.59243185,
"band_gap": 1.8046,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.0001257,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:22.098000Z",
"spacegroup": 6
},
{
"id": "mp-1196333",
"created_at": "2022-09-04T14:43:58.867058Z",
"structure_string": "Cu2 H56 C20 N12 Cl8\n1.0\n0.000000 -8.715877 0.000000\n-9.994584 -4.357938 0.000000\n-0.612668 -4.357938 -12.931279\nCu H C N Cl\n2 56 20 12 8\ndirect\n0.219107 0.250000 0.750000 Cu\n0.780893 0.750000 0.250000 Cu\n0.812785 0.197980 0.929993 H\n0.940758 0.302020 0.570007 H\n0.187215 0.802020 0.070007 H\n0.059242 0.697980 0.429993 H\n0.384472 0.311748 0.126157 H\n0.822377 0.188252 0.373843 H\n0.615528 0.688252 0.873843 H\n0.177623 0.811748 0.626157 H\n0.929446 0.193578 0.017659 H\n0.140682 0.306422 0.482341 H\n0.070554 0.806422 0.982341 H\n0.859318 0.693578 0.517659 H\n0.316231 0.370585 0.291794 H\n0.978610 0.129415 0.208206 H\n0.683769 0.629415 0.708206 H\n0.021390 0.870585 0.791794 H\n0.534434 0.248048 0.276746 H\n0.059227 0.251952 0.223254 H\n0.465566 0.751952 0.723254 H\n0.940773 0.748048 0.776746 H\n0.311597 0.613835 0.241899 H\n0.167331 0.886165 0.258101 H\n0.688403 0.386165 0.758101 H\n0.832669 0.113835 0.741899 H\n0.776653 0.503327 0.093269 H\n0.373249 0.996673 0.406731 H\n0.223347 0.496673 0.906731 H\n0.626751 0.003327 0.593269 H\n0.506784 0.594610 0.272026 H\n0.373420 0.905390 0.227974 H\n0.493216 0.405390 0.727974 H\n0.626580 0.094610 0.772026 H\n0.514484 0.139369 0.152829 H\n0.806682 0.360631 0.347171 H\n0.485516 0.860631 0.847171 H\n0.193318 0.639369 0.652829 H\n0.505922 0.198636 0.023964 H\n0.728521 0.301364 0.476036 H\n0.494078 0.801364 0.976036 H\n0.271479 0.698636 0.523964 H\n0.456017 0.387361 0.355755 H\n0.199133 0.112639 0.144245 H\n0.543983 0.612639 0.644245 H\n0.800867 0.887361 0.855755 H\n0.828506 0.073524 0.034315 H\n0.936345 0.426476 0.465685 H\n0.171494 0.926476 0.965685 H\n0.063655 0.573524 0.534315 H\n0.827300 0.417682 0.983381 H\n0.228363 0.082318 0.516619 H\n0.172700 0.582318 0.016619 H\n0.771637 0.917682 0.483381 H\n0.493786 0.631683 0.141536 H\n0.267005 0.868317 0.358464 H\n0.506214 0.368317 0.858464 H\n0.732995 0.131683 0.641536 H\n0.643100 0.379236 0.111396 C\n0.133732 0.120764 0.388604 C\n0.356900 0.620764 0.888604 C\n0.866268 0.879236 0.611396 C\n0.452122 0.354397 0.285135 C\n0.091654 0.145603 0.214865 C\n0.547878 0.645603 0.714865 C\n0.908346 0.854397 0.785135 C\n0.454666 0.577353 0.214171 C\n0.246189 0.922647 0.285829 C\n0.545334 0.422647 0.785829 C\n0.753811 0.077353 0.714171 C\n0.816797 0.177637 0.011072 C\n0.005506 0.322363 0.488928 C\n0.183203 0.822363 0.988928 C\n0.994494 0.677637 0.511072 C\n0.505098 0.226599 0.097860 C\n0.829557 0.273401 0.402140 C\n0.494902 0.773401 0.902140 C\n0.170443 0.726599 0.597860 C\n0.517947 0.434651 0.197169 N\n0.149768 0.065349 0.302831 N\n0.482053 0.565349 0.802831 N\n0.850232 0.934651 0.697169 N\n0.754313 0.439752 0.057873 N\n0.251938 0.060248 0.442127 N\n0.245687 0.560248 0.942127 N\n0.748062 0.939752 0.557873 N\n0.655982 0.264214 0.079433 N\n0.999629 0.235786 0.420567 N\n0.344018 0.735786 0.920567 N\n0.000371 0.764214 0.579433 N\n0.994450 0.449401 0.801746 Cl\n0.245597 0.050599 0.698254 Cl\n0.005550 0.550599 0.198254 Cl\n0.754403 0.949401 0.301746 Cl\n0.363972 0.315774 0.594751 Cl\n0.274497 0.184226 0.905249 Cl\n0.636028 0.684226 0.405249 Cl\n0.725503 0.815774 0.094751 Cl\n",
"nsites": 98,
"nelements": 5,
"elements": [
"Cu",
"H",
"C",
"N",
"Cl"
],
"chemical_system": "C-Cl-Cu-H-N",
"density": 1.2905226986327407,
"density_atomic": 0.08699790180967622,
"volume": 1126.4639486868646,
"volume_molar": 6.922167816385424,
"formula_full": "Cu2 H56 C20 N12 Cl8",
"formula_reduced": "CuH28C10(N3Cl2)2",
"formula_anonymous": "AB4C6D10E28",
"energy": -529.84633655,
"energy_per_atom": -5.406595270918368,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -520.60233655,
"band_gap": 0.735,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0895497,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:11.528000Z",
"spacegroup": 15
},
{
"id": "mp-759365",
"created_at": "2022-09-04T14:41:24.981964Z",
"structure_string": "Li12 Cu12 P12 O48\n1.0\n7.435723 0.000000 0.000000\n0.000000 8.260963 0.000000\n0.000000 7.703827 15.221093\nLi Cu P O\n12 12 12 48\ndirect\n0.760672 0.861211 0.590389 Li\n0.724247 0.179631 0.228420 Li\n0.767547 0.460135 0.919678 Li\n0.267547 0.539865 0.580322 Li\n0.224247 0.820369 0.271580 Li\n0.260672 0.138789 0.909611 Li\n0.739328 0.861211 0.090389 Li\n0.775753 0.179631 0.728420 Li\n0.732453 0.460135 0.419678 Li\n0.232453 0.539865 0.080322 Li\n0.275753 0.820369 0.771580 Li\n0.239328 0.138789 0.409611 Li\n0.483990 0.216612 0.060654 Cu\n0.526927 0.839377 0.412081 Cu\n0.392970 0.508656 0.757347 Cu\n0.892970 0.491344 0.742653 Cu\n0.026927 0.160623 0.087919 Cu\n0.983990 0.783388 0.439346 Cu\n0.016010 0.216612 0.560654 Cu\n0.973073 0.839377 0.912081 Cu\n0.107030 0.508656 0.257347 Cu\n0.607030 0.491344 0.242653 Cu\n0.473073 0.160623 0.587919 Cu\n0.516010 0.783388 0.939346 Cu\n0.179139 0.868909 0.592258 P\n0.314253 0.185714 0.229728 P\n0.181456 0.473656 0.928912 P\n0.681456 0.526344 0.571088 P\n0.814253 0.814286 0.270272 P\n0.679139 0.131091 0.907742 P\n0.320861 0.868909 0.092258 P\n0.185747 0.185714 0.729728 P\n0.318544 0.473656 0.428912 P\n0.818544 0.526344 0.071088 P\n0.685747 0.814286 0.770272 P\n0.820861 0.131091 0.407742 P\n0.997886 0.052350 0.389460 O\n0.863978 0.320829 0.121233 O\n0.691480 0.970611 0.462727 O\n0.781552 0.629151 0.793181 O\n0.314467 0.433150 0.005628 O\n0.488002 0.242818 0.170990 O\n0.364666 0.082200 0.326860 O\n0.264759 0.737234 0.680090 O\n0.006823 0.359911 0.965391 O\n0.131300 0.760732 0.540233 O\n0.263661 0.405044 0.865378 O\n0.192949 0.074634 0.198798 O\n0.763661 0.594956 0.634622 O\n0.692949 0.925366 0.301202 O\n0.631300 0.239268 0.959767 O\n0.506823 0.640089 0.534609 O\n0.764759 0.262766 0.819910 O\n0.864666 0.917800 0.173140 O\n0.988002 0.757182 0.329010 O\n0.281552 0.370849 0.706819 O\n0.814467 0.566850 0.494372 O\n0.191480 0.029389 0.037273 O\n0.363978 0.679171 0.378767 O\n0.497886 0.947650 0.110540 O\n0.502114 0.052350 0.889460 O\n0.636022 0.320829 0.621233 O\n0.808520 0.970611 0.962727 O\n0.185533 0.433150 0.505628 O\n0.718448 0.629151 0.293181 O\n0.011998 0.242818 0.670990 O\n0.135334 0.082200 0.826860 O\n0.235241 0.737234 0.180090 O\n0.493177 0.359911 0.465391 O\n0.368700 0.760732 0.040233 O\n0.307051 0.074634 0.698798 O\n0.236339 0.405044 0.365378 O\n0.807051 0.925366 0.801202 O\n0.736339 0.594956 0.134622 O\n0.868700 0.239268 0.459767 O\n0.993177 0.640089 0.034609 O\n0.735241 0.262766 0.319910 O\n0.635334 0.917800 0.673140 O\n0.511998 0.757182 0.829010 O\n0.685533 0.566850 0.994372 O\n0.218448 0.370849 0.206819 O\n0.308520 0.029389 0.537273 O\n0.136022 0.679171 0.878767 O\n0.002114 0.947650 0.610540 O\n",
"nsites": 84,
"nelements": 4,
"elements": [
"Li",
"Cu",
"P",
"O"
],
"chemical_system": "Cu-Li-O-P",
"density": 3.5263007119088057,
"density_atomic": 0.08984203215778959,
"volume": 934.9743987588212,
"volume_molar": 6.703032662288085,
"formula_full": "Li12 Cu12 P12 O48",
"formula_reduced": "LiCuPO4",
"formula_anonymous": "ABCD4",
"energy": -553.58911753,
"energy_per_atom": -6.590346637261904,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -520.61311753,
"band_gap": 0.0598,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.0032422,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:24.167000Z",
"spacegroup": 14
},
{
"id": "mp-1213578",
"created_at": "2022-09-04T14:42:53.861240Z",
"structure_string": "K4 In4 H32 S8 O48\n1.0\n10.846319 0.000000 0.000000\n0.000000 9.227295 0.000000\n0.000000 2.196547 10.542374\nK In H S O\n4 4 32 8 48\ndirect\n0.454948 0.781463 0.820730 K\n0.954948 0.218537 0.179270 K\n0.936855 0.720942 0.175498 K\n0.436855 0.279058 0.824502 K\n0.327719 0.655273 0.208583 In\n0.827719 0.344727 0.791417 In\n0.060190 0.842861 0.790866 In\n0.560190 0.157139 0.209134 In\n0.792464 0.709346 0.412770 H\n0.292464 0.290654 0.587230 H\n0.172664 0.430777 0.329529 H\n0.672664 0.569223 0.670471 H\n0.998142 0.931760 0.404210 H\n0.498142 0.068240 0.595790 H\n0.165938 0.557996 0.410807 H\n0.665938 0.442004 0.589193 H\n0.097833 0.211387 0.420110 H\n0.597833 0.788613 0.579890 H\n0.371514 0.357072 0.095466 H\n0.871514 0.642928 0.904534 H\n0.223329 0.175204 0.363882 H\n0.723329 0.824796 0.636118 H\n0.518826 0.855990 0.095315 H\n0.018826 0.144010 0.904685 H\n0.110829 0.933435 0.318605 H\n0.610829 0.066565 0.681395 H\n0.229214 0.935968 0.589158 H\n0.729214 0.064032 0.410842 H\n0.568438 0.689361 0.102492 H\n0.068438 0.310639 0.897508 H\n0.724155 0.941133 0.325841 H\n0.224155 0.058867 0.674159 H\n0.319932 0.188876 0.107469 H\n0.819932 0.811124 0.892531 H\n0.282566 0.573058 0.676469 H\n0.782566 0.426942 0.323531 H\n0.673688 0.682356 0.340950 H\n0.173688 0.317644 0.659050 H\n0.398845 0.553920 0.600895 H\n0.898845 0.446080 0.399105 H\n0.389877 0.892091 0.395891 S\n0.889877 0.107909 0.604109 S\n0.501241 0.392871 0.395837 S\n0.001241 0.607129 0.604163 S\n0.209155 0.969602 0.028054 S\n0.709155 0.030398 0.971946 S\n0.679791 0.469521 0.028564 S\n0.179791 0.530479 0.971436 S\n0.272551 0.961321 0.424331 O\n0.772551 0.038679 0.575669 O\n0.480893 0.891779 0.496097 O\n0.980893 0.108221 0.503903 O\n0.738012 0.756628 0.342443 O\n0.238012 0.243372 0.657557 O\n0.454165 0.473117 0.268225 O\n0.954165 0.526883 0.731775 O\n0.323910 0.977776 0.956632 O\n0.823910 0.022224 0.043368 O\n0.065064 0.522673 0.042993 O\n0.565064 0.477327 0.957007 O\n0.218954 0.948873 0.678384 O\n0.718954 0.051127 0.321616 O\n0.491943 0.751724 0.101428 O\n0.991943 0.248276 0.898572 O\n0.158989 0.251874 0.353686 O\n0.658989 0.748126 0.646314 O\n0.396482 0.251717 0.103585 O\n0.896482 0.748283 0.896415 O\n0.020839 0.926532 0.317264 O\n0.520839 0.073468 0.682736 O\n0.097534 0.970763 0.940451 O\n0.597534 0.029237 0.059549 O\n0.696421 0.593238 0.094354 O\n0.196421 0.406762 0.905646 O\n0.192267 0.093146 0.094224 O\n0.692267 0.906854 0.905776 O\n0.437823 0.971484 0.268331 O\n0.937823 0.028516 0.731669 O\n0.410807 0.395978 0.496640 O\n0.910807 0.604022 0.503360 O\n0.173262 0.542357 0.322202 O\n0.673262 0.457643 0.677798 O\n0.372501 0.572043 0.683535 O\n0.872501 0.427957 0.316465 O\n0.120660 0.542557 0.577332 O\n0.620660 0.457443 0.422668 O\n0.291864 0.529254 0.058507 O\n0.791864 0.470746 0.941493 O\n0.365986 0.735284 0.380683 O\n0.865986 0.264716 0.619317 O\n0.190490 0.676131 0.875475 O\n0.690490 0.323869 0.124525 O\n0.019175 0.765845 0.617988 O\n0.519175 0.234155 0.382012 O\n0.198254 0.824239 0.124600 O\n0.698254 0.175761 0.875400 O\n",
"nsites": 96,
"nelements": 5,
"elements": [
"K",
"In",
"H",
"S",
"O"
],
"chemical_system": "H-In-K-O-S",
"density": 2.632066029400288,
"density_atomic": 0.09098630641907283,
"volume": 1055.1038258200597,
"volume_molar": 6.618733078648878,
"formula_full": "K4 In4 H32 S8 O48",
"formula_reduced": "KInH8(SO6)2",
"formula_anonymous": "ABC2D8E12",
"energy": -553.59306256,
"energy_per_atom": -5.766594401666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -520.61706256,
"band_gap": 3.9298,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001211,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:58.255000Z",
"spacegroup": 4
},
{
"id": "mp-759390",
"created_at": "2022-09-04T14:47:15.238666Z",
"structure_string": "Li12 Bi8 P12 O48\n1.0\n9.449902 0.000000 0.000000\n0.000000 8.813636 0.000000\n0.000000 1.798935 12.726497\nLi Bi P O\n12 8 12 48\ndirect\n0.184083 0.720256 0.942910 Li\n0.609704 0.500000 0.750000 Li\n0.184083 0.279744 0.557090 Li\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.500000 Li\n0.815917 0.720256 0.442910 Li\n0.888368 0.000000 0.750000 Li\n0.390296 0.500000 0.250000 Li\n0.111632 0.000000 0.250000 Li\n0.000000 0.000000 0.000000 Li\n0.500000 0.500000 0.000000 Li\n0.815917 0.279744 0.057090 Li\n0.504943 0.809376 0.838936 Bi\n0.002664 0.685962 0.659994 Bi\n0.002664 0.314038 0.840006 Bi\n0.504943 0.190624 0.661064 Bi\n0.997336 0.685962 0.159994 Bi\n0.997336 0.314038 0.340006 Bi\n0.495057 0.809376 0.338936 Bi\n0.495057 0.190624 0.161064 Bi\n0.331275 0.500000 0.750000 P\n0.835579 0.677581 0.917502 P\n0.661505 0.814330 0.590145 P\n0.161663 0.000000 0.750000 P\n0.164421 0.677581 0.417502 P\n0.661505 0.185670 0.909855 P\n0.835579 0.322419 0.582498 P\n0.338495 0.814330 0.090145 P\n0.338495 0.185670 0.409855 P\n0.164421 0.322419 0.082498 P\n0.668725 0.500000 0.250000 P\n0.838337 0.000000 0.250000 P\n0.247784 0.873830 0.815827 O\n0.595642 0.029537 0.901109 O\n0.058588 0.934512 0.669671 O\n0.432895 0.559622 0.833588 O\n0.241470 0.370494 0.808210 O\n0.671943 0.679097 0.936779 O\n0.919015 0.763834 0.998033 O\n0.241470 0.629506 0.691790 O\n0.058588 0.065488 0.830329 O\n0.080985 0.763834 0.498033 O\n0.605190 0.265588 0.004493 O\n0.636721 0.704087 0.691730 O\n0.404358 0.029537 0.401109 O\n0.879413 0.507196 0.928901 O\n0.874581 0.770505 0.810340 O\n0.432895 0.440378 0.666412 O\n0.125419 0.770505 0.310340 O\n0.636721 0.295913 0.808270 O\n0.825394 0.834422 0.566613 O\n0.605190 0.734412 0.495507 O\n0.247784 0.126170 0.684173 O\n0.120587 0.507196 0.428901 O\n0.328057 0.679097 0.436779 O\n0.825394 0.165578 0.933387 O\n0.671943 0.320903 0.563221 O\n0.174606 0.834422 0.066613 O\n0.752216 0.873830 0.315827 O\n0.879413 0.492804 0.571099 O\n0.174606 0.165578 0.433387 O\n0.394810 0.265588 0.504493 O\n0.874581 0.229495 0.689660 O\n0.363279 0.704087 0.191730 O\n0.567105 0.559622 0.333588 O\n0.125419 0.229495 0.189660 O\n0.595642 0.970463 0.598891 O\n0.120587 0.492804 0.071099 O\n0.363279 0.295913 0.308270 O\n0.394810 0.734412 0.995507 O\n0.919015 0.236166 0.501967 O\n0.941412 0.934512 0.169671 O\n0.758530 0.370494 0.308210 O\n0.328057 0.320903 0.063221 O\n0.080985 0.236166 0.001967 O\n0.758530 0.629506 0.191790 O\n0.567105 0.440378 0.166412 O\n0.941412 0.065488 0.330329 O\n0.404358 0.970463 0.098891 O\n0.752216 0.126170 0.184173 O\n",
"nsites": 80,
"nelements": 4,
"elements": [
"Li",
"Bi",
"P",
"O"
],
"chemical_system": "Bi-Li-O-P",
"density": 4.534977099313339,
"density_atomic": 0.07547423026431026,
"volume": 1059.9644371309323,
"volume_molar": 7.979068801245806,
"formula_full": "Li12 Bi8 P12 O48",
"formula_reduced": "Li3Bi2(PO4)3",
"formula_anonymous": "A2B3C3D12",
"energy": -553.60297644,
"energy_per_atom": -6.9200372055,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -520.62697644,
"band_gap": 2.7433,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:59.641000Z",
"spacegroup": 13
},
{
"id": "mp-1247867",
"created_at": "2022-09-04T14:40:56.698803Z",
"structure_string": "Ba22 W8 O46\n1.0\n10.768023 0.077933 6.419413\n3.757500 10.375970 6.259962\n0.146858 -0.086682 12.587305\nBa W O\n22 8 46\ndirect\n0.234719 0.207891 0.243786 Ba\n0.139113 0.158128 0.601304 Ba\n0.139261 0.599577 0.156246 Ba\n0.601222 0.165145 0.144386 Ba\n0.354986 0.389819 0.377350 Ba\n0.129569 0.577589 0.632838 Ba\n0.196384 0.800822 0.298166 Ba\n0.246246 0.227515 0.790243 Ba\n0.067160 0.796724 0.778985 Ba\n0.628283 0.152623 0.547635 Ba\n0.620811 0.557890 0.156618 Ba\n0.348014 0.439655 0.867996 Ba\n0.366719 0.832617 0.455579 Ba\n0.989714 0.173158 0.176575 Ba\n0.733769 0.759421 0.227116 Ba\n0.851926 0.400191 0.379421 Ba\n0.749611 0.186436 0.757656 Ba\n0.627977 0.591981 0.639452 Ba\n0.379825 0.838424 0.844966 Ba\n0.831473 0.860844 0.387649 Ba\n0.845702 0.384969 0.859459 Ba\n0.766726 0.788023 0.742713 Ba\n0.977359 0.005780 0.012806 W\n0.455894 0.998336 0.017821 W\n0.484618 0.000148 0.502202 W\n0.487779 0.504446 0.005192 W\n0.481341 0.498374 0.515487 W\n0.986898 0.502629 0.004053 W\n0.987955 0.499394 0.503511 W\n0.966516 0.024375 0.511049 W\n0.119169 0.383930 0.392182 O\n0.505386 0.129616 0.979012 O\n0.084248 0.385708 0.630429 O\n0.108102 0.599890 0.406368 O\n0.368287 0.399582 0.103578 O\n0.376121 0.102288 0.389454 O\n0.362558 0.618123 0.117454 O\n0.371560 0.124285 0.603217 O\n0.579480 0.386362 0.131100 O\n0.602681 0.100495 0.378619 O\n0.384204 0.378746 0.595663 O\n0.384237 0.608021 0.391900 O\n0.331537 0.609502 0.632346 O\n0.617568 0.400556 0.394220 O\n0.097970 0.899154 0.911020 O\n0.513018 0.859555 0.145852 O\n0.562251 0.401398 0.648091 O\n0.583688 0.613961 0.433322 O\n0.357878 0.905774 0.624615 O\n0.391313 0.616918 0.882214 O\n0.882095 0.410184 0.033018 O\n0.886598 0.021381 0.412428 O\n0.808384 0.980996 0.695109 O\n0.810765 0.191451 0.535413 O\n0.828864 0.581549 0.134563 O\n0.026914 0.028617 0.624031 O\n0.058577 0.365164 0.135948 O\n0.020473 0.173798 0.363114 O\n0.087770 0.595464 0.983268 O\n0.607772 0.394701 0.891267 O\n0.591489 0.873565 0.407199 O\n0.275680 0.058637 0.075034 O\n0.603587 0.607312 0.910445 O\n0.592818 0.897003 0.612493 O\n0.896716 0.610396 0.375798 O\n0.873942 0.393772 0.602036 O\n0.845044 0.138057 0.937671 O\n0.837307 0.933969 0.139011 O\n0.509623 0.955084 0.875394 O\n0.862517 0.613165 0.611853 O\n0.035899 0.936948 0.154187 O\n0.050578 0.138519 0.938775 O\n0.936431 0.642453 0.857656 O\n0.021874 0.825420 0.573192 O\n0.143751 0.416784 0.872866 O\n0.167306 0.954828 0.389118 O\n",
"nsites": 76,
"nelements": 3,
"elements": [
"Ba",
"W",
"O"
],
"chemical_system": "Ba-O-W",
"density": 6.215358818638086,
"density_atomic": 0.054413236535586176,
"volume": 1396.7189757274614,
"volume_molar": 11.067418781570787,
"formula_full": "Ba22 W8 O46",
"formula_reduced": "Ba11W4O23",
"formula_anonymous": "A4B11C23",
"energy": -587.78728011,
"energy_per_atom": -7.734043159342105,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -520.68128011,
"band_gap": 1.3523,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:56.420000Z",
"spacegroup": 1
}
]
}