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_gap_direct&page=19",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-is_gap_direct&page=17",
"results": [
{
"id": "mp-1218409",
"created_at": "2022-09-04T14:45:00.159628Z",
"structure_string": "Sr1 Ca1 Al2 Si2 N6\n1.0\n-0.000043 -0.012288 5.145019\n4.963023 2.865401 -0.006959\n-4.974041 2.884483 -0.006683\nSr Ca Al Si N\n1 1 2 2 6\ndirect\n0.998110 0.678780 0.682642 Sr\n0.494938 0.303551 0.300221 Ca\n0.524245 0.022174 0.671407 Al\n0.022132 0.982154 0.329950 Al\n0.519661 0.669162 0.024343 Si\n0.016929 0.333322 0.980869 Si\n0.497129 0.755156 0.772780 N\n0.988999 0.232749 0.216556 N\n0.877538 0.113063 0.670206 N\n0.853624 0.644927 0.100405 N\n0.380489 0.906967 0.330275 N\n0.356207 0.357995 0.920346 N\n",
"nsites": 12,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Al",
"Si",
"N"
],
"chemical_system": "Al-Ca-N-Si-Sr",
"density": 3.636323996296508,
"density_atomic": 0.08164153242172145,
"volume": 146.9840122306094,
"volume_molar": 7.376320092685762,
"formula_full": "Sr1 Ca1 Al2 Si2 N6",
"formula_reduced": "SrCaAl2(SiN3)2",
"formula_anonymous": "ABC2D2E6",
"energy": -89.46070757999999,
"energy_per_atom": -7.455058964999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -87.29470758,
"band_gap": 3.2892,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 9.82e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:48.117000Z",
"spacegroup": 1
},
{
"id": "mp-26647",
"created_at": "2022-09-04T14:45:00.218067Z",
"structure_string": "Li4 Co4 P8 O28\n1.0\n8.332713 0.000000 0.000000\n0.000000 6.976722 0.000000\n0.000000 3.384158 8.552103\nLi Co P O\n4 4 8 28\ndirect\n0.074822 0.793400 0.597059 Li\n0.574822 0.206600 0.902941 Li\n0.925178 0.206600 0.402941 Li\n0.425178 0.793400 0.097059 Li\n0.065139 0.693340 0.188510 Co\n0.565139 0.306660 0.311490 Co\n0.934861 0.306660 0.811490 Co\n0.434861 0.693340 0.688510 Co\n0.738102 0.930873 0.243263 P\n0.261898 0.069127 0.756737 P\n0.282339 0.478282 0.467174 P\n0.217661 0.478282 0.967174 P\n0.238102 0.069127 0.256737 P\n0.782339 0.521718 0.032826 P\n0.761898 0.930873 0.743263 P\n0.717661 0.521718 0.532826 P\n0.717608 0.364858 0.449540 O\n0.886888 0.947036 0.621980 O\n0.251928 0.881358 0.709339 O\n0.582709 0.490754 0.651821 O\n0.751928 0.118642 0.790661 O\n0.808896 0.745732 0.905804 O\n0.407391 0.125444 0.302261 O\n0.917291 0.490754 0.151821 O\n0.616109 0.517402 0.109828 O\n0.907391 0.874556 0.197739 O\n0.113112 0.052964 0.378020 O\n0.592609 0.874556 0.697739 O\n0.386888 0.052964 0.878020 O\n0.691104 0.745732 0.405804 O\n0.748072 0.118642 0.290661 O\n0.308896 0.254268 0.594196 O\n0.191104 0.254268 0.094196 O\n0.248072 0.881358 0.209339 O\n0.092609 0.125444 0.802261 O\n0.082709 0.509246 0.848179 O\n0.383891 0.482598 0.890172 O\n0.613112 0.947036 0.121980 O\n0.282392 0.635142 0.550460 O\n0.116109 0.482598 0.390172 O\n0.417291 0.509246 0.348179 O\n0.217608 0.635142 0.050460 O\n0.883891 0.517402 0.609828 O\n0.782392 0.364858 0.949540 O\n",
"nsites": 44,
"nelements": 4,
"elements": [
"Li",
"Co",
"P",
"O"
],
"chemical_system": "Co-Li-O-P",
"density": 3.203902045980354,
"density_atomic": 0.08849972307358721,
"volume": 497.1766969645109,
"volume_molar": 6.804700117527611,
"formula_full": "Li4 Co4 P8 O28",
"formula_reduced": "LiCoP2O7",
"formula_anonymous": "ABC2D7",
"energy": -319.78162743,
"energy_per_atom": -7.267764259772727,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -293.99362743,
"band_gap": 1.0073,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 8.0000872,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:47.878000Z",
"spacegroup": 14
},
{
"id": "mp-1197419",
"created_at": "2022-09-04T14:44:56.648500Z",
"structure_string": "Rb12 Na2 U6 Si8 O40 F2\n1.0\n11.260216 0.000000 0.000000\n0.000000 13.842942 0.000000\n0.000000 0.000000 7.948510\nRb Na U Si O F\n12 2 6 8 40 2\ndirect\n0.814212 0.442892 0.746954 Rb\n0.185788 0.557108 0.746954 Rb\n0.314212 0.057108 0.753046 Rb\n0.685788 0.942892 0.753046 Rb\n0.185788 0.557108 0.253046 Rb\n0.814212 0.442892 0.253046 Rb\n0.685788 0.942892 0.246954 Rb\n0.314212 0.057108 0.246954 Rb\n0.070111 0.300235 0.000000 Rb\n0.929889 0.699765 0.000000 Rb\n0.570111 0.199765 0.500000 Rb\n0.429889 0.800235 0.500000 Rb\n0.000000 0.000000 0.500000 Na\n0.500000 0.500000 0.000000 Na\n0.111628 0.272857 0.500000 U\n0.888372 0.727143 0.500000 U\n0.611628 0.227143 0.000000 U\n0.388372 0.772857 0.000000 U\n0.000000 0.000000 0.000000 U\n0.500000 0.500000 0.500000 U\n0.858997 0.175195 0.696673 Si\n0.141003 0.824805 0.696673 Si\n0.358997 0.324805 0.803327 Si\n0.641003 0.675195 0.803327 Si\n0.141003 0.824805 0.303327 Si\n0.858997 0.175195 0.303327 Si\n0.641003 0.675195 0.196673 Si\n0.358997 0.324805 0.196673 Si\n0.823401 0.140485 0.500000 O\n0.176599 0.859515 0.500000 O\n0.323401 0.359515 0.000000 O\n0.676599 0.640485 0.000000 O\n0.739497 0.218982 0.785528 O\n0.260503 0.781018 0.785528 O\n0.239497 0.281018 0.714472 O\n0.760503 0.718982 0.714472 O\n0.260503 0.781018 0.214472 O\n0.739497 0.218982 0.214472 O\n0.760503 0.718982 0.285528 O\n0.239497 0.281018 0.285528 O\n0.960317 0.259997 0.684561 O\n0.039683 0.740003 0.684561 O\n0.460317 0.240003 0.815439 O\n0.539683 0.759997 0.815439 O\n0.039683 0.740003 0.315439 O\n0.960317 0.259997 0.315439 O\n0.539683 0.759997 0.184561 O\n0.460317 0.240003 0.184561 O\n0.903448 0.077219 0.792355 O\n0.096552 0.922781 0.792355 O\n0.403448 0.422781 0.707645 O\n0.596552 0.577219 0.707645 O\n0.096552 0.922781 0.207645 O\n0.903448 0.077219 0.207645 O\n0.596552 0.577219 0.292355 O\n0.403448 0.422781 0.292355 O\n0.130266 0.137315 0.500000 O\n0.869734 0.862685 0.500000 O\n0.630266 0.362685 0.000000 O\n0.369734 0.637315 0.000000 O\n0.095175 0.407289 0.500000 O\n0.904825 0.592711 0.500000 O\n0.595175 0.092711 0.000000 O\n0.404825 0.907289 0.000000 O\n0.879552 0.906846 0.000000 O\n0.120448 0.093154 0.000000 O\n0.379552 0.593154 0.500000 O\n0.620448 0.406846 0.500000 O\n0.000000 0.500000 0.000000 F\n0.500000 0.000000 0.500000 F\n",
"nsites": 70,
"nelements": 6,
"elements": [
"Rb",
"Na",
"U",
"Si",
"O",
"F"
],
"chemical_system": "F-Na-O-Rb-Si-U",
"density": 4.560123545145797,
"density_atomic": 0.056498535981502465,
"volume": 1238.970157083679,
"volume_molar": 10.658932404853179,
"formula_full": "Rb12 Na2 U6 Si8 O40 F2",
"formula_reduced": "Rb6NaU3Si4O20F",
"formula_anonymous": "ABC3D4E6F20",
"energy": -548.60339455,
"energy_per_atom": -7.837191350714285,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -520.19939455,
"band_gap": 2.1474,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.4608973,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:47.232000Z",
"spacegroup": 58
},
{
"id": "mp-1033946",
"created_at": "2022-09-04T14:45:00.339758Z",
"structure_string": "K1 Na1 Mg14 O15\n1.0\n8.747717 0.000000 0.000000\n0.000000 8.653976 0.000000\n0.000000 0.000000 4.433197\nK Na Mg O\n1 1 14 15\ndirect\n0.987989 0.000000 0.000000 K\n0.502159 0.500000 0.000000 Na\n0.977736 0.500000 0.000000 Mg\n0.497517 0.000000 0.000000 Mg\n0.009058 0.251900 0.500000 Mg\n0.009058 0.748100 0.500000 Mg\n0.495456 0.252131 0.500000 Mg\n0.495456 0.747869 0.500000 Mg\n0.252659 0.000000 0.500000 Mg\n0.248126 0.500000 0.500000 Mg\n0.741882 0.000000 0.500000 Mg\n0.743602 0.500000 0.500000 Mg\n0.256483 0.225376 0.000000 Mg\n0.256483 0.774624 0.000000 Mg\n0.730758 0.250226 0.000000 Mg\n0.730758 0.749774 -0.000000 Mg\n0.270833 0.000000 0.000000 O\n0.720744 0.000000 0.000000 O\n0.754180 0.500000 0.000000 O\n0.254837 0.259238 0.500000 O\n0.254837 0.740762 0.500000 O\n0.750764 0.251286 0.500000 O\n0.750764 0.748714 0.500000 O\n0.017141 0.000000 0.500000 O\n0.007859 0.500000 0.500000 O\n0.495996 0.000000 0.500000 O\n0.484618 0.500000 0.500000 O\n0.033880 0.283762 -0.000000 O\n0.033880 0.716238 -0.000000 O\n0.492243 0.243315 -0.000000 O\n0.492243 0.756685 0.000000 O\n",
"nsites": 31,
"nelements": 4,
"elements": [
"K",
"Na",
"Mg",
"O"
],
"chemical_system": "K-Mg-Na-O",
"density": 3.1782843904560325,
"density_atomic": 0.0923707036866829,
"volume": 335.6042420673826,
"volume_molar": 6.519535436719004,
"formula_full": "K1 Na1 Mg14 O15",
"formula_reduced": "KNaMg14O15",
"formula_anonymous": "ABC14D15",
"energy": -182.62385946,
"energy_per_atom": -5.891092240645161,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -172.31885946,
"band_gap": 1.9271000000000005,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:48.037000Z",
"spacegroup": 25
},
{
"id": "mp-561027",
"created_at": "2022-09-04T14:44:57.127386Z",
"structure_string": "Al16 P16 O64\n1.0\n9.035716 0.000000 0.000000\n0.000000 10.208687 0.000000\n0.000000 0.000000 20.052793\nAl P O\n16 16 64\ndirect\n0.861490 0.346749 0.547500 Al\n0.638510 0.846749 0.452500 Al\n0.695696 0.579973 0.794930 Al\n0.804304 0.579973 0.294930 Al\n0.695696 0.079973 0.705070 Al\n0.195696 0.420027 0.705070 Al\n0.804304 0.079973 0.205070 Al\n0.138510 0.653251 0.452500 Al\n0.304304 0.420027 0.205070 Al\n0.361490 0.153251 0.547500 Al\n0.304304 0.920027 0.294930 Al\n0.138510 0.153251 0.047500 Al\n0.861490 0.846749 0.952500 Al\n0.195696 0.920027 0.794930 Al\n0.361490 0.653251 0.952500 Al\n0.638510 0.346749 0.047500 Al\n0.846099 0.355821 0.705305 P\n0.793917 0.077822 0.047241 P\n0.706083 0.577822 0.952759 P\n0.706083 0.077822 0.547241 P\n0.346099 0.144179 0.705305 P\n0.293917 0.922178 0.452759 P\n0.793917 0.577822 0.452759 P\n0.653901 0.855821 0.294695 P\n0.206083 0.422178 0.547241 P\n0.846099 0.855821 0.794695 P\n0.153901 0.144179 0.205305 P\n0.206083 0.922178 0.952759 P\n0.653901 0.355821 0.205305 P\n0.153901 0.644179 0.294695 P\n0.293917 0.422178 0.047241 P\n0.346099 0.644179 0.794695 P\n0.310178 0.786579 0.775420 O\n0.753087 0.947560 0.254235 O\n0.689822 0.213421 0.224580 O\n0.220637 0.461979 0.620963 O\n0.246913 0.552440 0.754235 O\n0.550776 0.133930 0.533914 O\n0.246913 0.052440 0.745765 O\n0.279363 0.961979 0.379037 O\n0.686404 0.878646 0.369310 O\n0.821028 0.682909 0.971072 O\n0.178972 0.817091 0.471072 O\n0.813596 0.378646 0.630690 O\n0.990149 0.117783 0.220700 O\n0.313596 0.621354 0.869310 O\n0.449224 0.866070 0.466086 O\n0.509851 0.117783 0.720700 O\n0.253087 0.552440 0.254235 O\n0.265540 0.543392 0.003761 O\n0.449224 0.366070 0.033914 O\n0.313596 0.121354 0.630690 O\n0.550776 0.633930 0.966086 O\n0.779363 0.538021 0.379037 O\n0.990149 0.617783 0.279300 O\n0.234460 0.043392 0.996239 O\n0.765540 0.456608 0.496239 O\n0.009851 0.882217 0.779300 O\n0.279363 0.461979 0.120963 O\n0.186404 0.621354 0.369310 O\n0.490149 0.882217 0.279300 O\n0.050776 0.366070 0.533914 O\n0.949224 0.633930 0.466086 O\n0.810178 0.213421 0.724580 O\n0.821028 0.182909 0.528928 O\n0.678972 0.182909 0.028928 O\n0.734460 0.456608 0.996239 O\n0.186404 0.121354 0.130690 O\n0.050776 0.866070 0.966086 O\n0.678972 0.682909 0.471072 O\n0.686404 0.378646 0.130690 O\n0.234460 0.543392 0.503761 O\n0.779363 0.038021 0.120963 O\n0.321028 0.817091 0.971072 O\n0.753087 0.447560 0.245765 O\n0.734460 0.956608 0.503761 O\n0.189822 0.286579 0.224580 O\n0.720637 0.038021 0.620963 O\n0.810178 0.713421 0.775420 O\n0.765540 0.956608 0.003761 O\n0.813596 0.878646 0.869310 O\n0.189822 0.786579 0.275420 O\n0.509851 0.617783 0.779300 O\n0.746913 0.947560 0.754235 O\n0.720637 0.538021 0.879037 O\n0.009851 0.382217 0.720700 O\n0.490149 0.382217 0.220700 O\n0.746913 0.447560 0.745765 O\n0.253087 0.052440 0.245765 O\n0.220637 0.961979 0.879037 O\n0.321028 0.317091 0.528928 O\n0.689822 0.713421 0.275420 O\n0.178972 0.317091 0.028928 O\n0.310178 0.286579 0.724580 O\n0.265540 0.043392 0.496239 O\n0.949224 0.133930 0.033914 O\n",
"nsites": 96,
"nelements": 3,
"elements": [
"Al",
"P",
"O"
],
"chemical_system": "Al-O-P",
"density": 1.7516764166751935,
"density_atomic": 0.051899586966458175,
"volume": 1849.725703251611,
"volume_molar": 11.603446408719991,
"formula_full": "Al16 P16 O64",
"formula_reduced": "AlPO4",
"formula_anonymous": "ABC4",
"energy": -761.6591771999999,
"energy_per_atom": -7.933949762499999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -717.6911772,
"band_gap": 5.5343,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:48.319000Z",
"spacegroup": 61
},
{
"id": "mp-1041873",
"created_at": "2022-09-04T14:45:00.532535Z",
"structure_string": "Mg8 Si16 W8 O48\n1.0\n5.402331 0.000000 0.000000\n0.000000 9.399603 0.000000\n0.000000 0.000000 18.973371\nMg Si W O\n8 16 8 48\ndirect\n0.611132 0.148687 0.371798 Mg\n0.388868 0.851313 0.628202 Mg\n0.611132 0.648687 0.128202 Mg\n0.111132 0.851313 0.128202 Mg\n0.888868 0.148687 0.871798 Mg\n0.388868 0.351313 0.871798 Mg\n0.111132 0.351313 0.371798 Mg\n0.888868 0.648687 0.628202 Mg\n0.567512 0.670332 0.771689 Si\n0.733981 0.837564 0.481205 Si\n0.766019 0.837564 0.981205 Si\n0.932488 0.170332 0.228311 Si\n0.067512 0.329668 0.728311 Si\n0.432488 0.829668 0.271689 Si\n0.233981 0.662436 0.481205 Si\n0.733981 0.337564 0.018795 Si\n0.766019 0.337564 0.518795 Si\n0.932488 0.670332 0.271689 Si\n0.432488 0.329668 0.228311 Si\n0.567512 0.170332 0.728311 Si\n0.266019 0.162436 0.518795 Si\n0.067512 0.829668 0.771689 Si\n0.266019 0.662436 0.981205 Si\n0.233981 0.162436 0.018795 Si\n0.371273 0.971662 0.876671 W\n0.628727 0.028338 0.123329 W\n0.871273 0.028338 0.623329 W\n0.128727 0.971662 0.376671 W\n0.371273 0.471662 0.623329 W\n0.628727 0.528338 0.376671 W\n0.871273 0.528338 0.876671 W\n0.128727 0.471662 0.123329 W\n0.957074 0.515459 0.308374 O\n0.279754 0.015318 0.062246 O\n0.042926 0.484541 0.691626 O\n0.730064 0.339625 0.931641 O\n0.230064 0.160375 0.931641 O\n0.962594 0.229031 0.042175 O\n0.920064 0.692126 0.187631 O\n0.079936 0.807874 0.687631 O\n0.730064 0.839625 0.568359 O\n0.920064 0.192126 0.312369 O\n0.457074 0.484541 0.191626 O\n0.769936 0.339625 0.431641 O\n0.720246 0.984682 0.937754 O\n0.420064 0.807874 0.187631 O\n0.542926 0.015459 0.691626 O\n0.279754 0.515318 0.437754 O\n0.457074 0.984541 0.308374 O\n0.154024 0.776313 0.305503 O\n0.345976 0.776313 0.805503 O\n0.537406 0.729031 0.957825 O\n0.769936 0.839625 0.068359 O\n0.579936 0.692126 0.687631 O\n0.779754 0.484682 0.062246 O\n0.154024 0.276313 0.194497 O\n0.269936 0.160375 0.431641 O\n0.579936 0.192126 0.812369 O\n0.720246 0.484682 0.562246 O\n0.230064 0.660375 0.568359 O\n0.220246 0.515318 0.937754 O\n0.654024 0.723687 0.305503 O\n0.042926 0.984541 0.808374 O\n0.845976 0.723687 0.805503 O\n0.845976 0.223687 0.694497 O\n0.779754 0.984682 0.437754 O\n0.269936 0.660375 0.068359 O\n0.220246 0.015318 0.562246 O\n0.345976 0.276313 0.694497 O\n0.037406 0.770969 0.957825 O\n0.462594 0.770969 0.457825 O\n0.654024 0.223687 0.194497 O\n0.462594 0.270969 0.042175 O\n0.537406 0.229031 0.542175 O\n0.037406 0.270969 0.542175 O\n0.420064 0.307874 0.312369 O\n0.542926 0.515459 0.808374 O\n0.962594 0.729031 0.457825 O\n0.079936 0.307874 0.812369 O\n0.957074 0.015459 0.191626 O\n",
"nsites": 80,
"nelements": 4,
"elements": [
"Mg",
"Si",
"W",
"O"
],
"chemical_system": "Mg-O-Si-W",
"density": 4.9680172256348865,
"density_atomic": 0.08303377580459907,
"volume": 963.4633524104894,
"volume_molar": 7.252639906646815,
"formula_full": "Mg8 Si16 W8 O48",
"formula_reduced": "MgSi2WO6",
"formula_anonymous": "ABC2D6",
"energy": -647.01804239,
"energy_per_atom": -8.087725529875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -578.53804239,
"band_gap": 1.1501,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 32.0001509,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:50.925000Z",
"spacegroup": 61
},
{
"id": "mp-685168",
"created_at": "2022-09-04T14:44:57.022417Z",
"structure_string": "Be16 F32\n1.0\n-6.930184 0.000000 0.000000\n3.360353 6.329918 0.000000\n0.019504 -0.008543 -12.621587\nBe F\n16 32\ndirect\n0.049311 0.891171 0.892619 Be\n0.492076 0.152927 0.834610 Be\n0.943653 0.433483 0.892984 Be\n0.412633 0.514392 0.897803 Be\n0.086287 0.482738 0.602508 Be\n0.554890 0.567171 0.606314 Be\n0.007337 0.843567 0.666502 Be\n0.451516 0.107880 0.607911 Be\n0.584299 0.984853 0.398491 Be\n0.054969 0.064541 0.392515 Be\n0.506458 0.346177 0.333191 Be\n0.950421 0.605584 0.393170 Be\n0.550620 0.396041 0.107282 Be\n0.995997 0.660875 0.167718 Be\n0.446780 0.935238 0.107159 Be\n0.914959 0.016555 0.100854 Be\n0.306311 0.983674 0.904520 F\n0.944301 0.640627 0.900583 F\n0.726528 0.237354 0.889192 F\n0.148393 0.420936 0.890561 F\n0.495483 0.063022 0.723259 F\n0.534063 0.731775 0.860587 F\n0.542601 0.027113 0.518778 F\n0.455325 0.351286 0.825318 F\n0.039794 0.642470 0.675814 F\n0.959982 0.973012 0.981784 F\n0.972358 0.265144 0.640033 F\n0.007536 0.936719 0.777086 F\n0.351986 0.582163 0.606887 F\n0.773366 0.761622 0.611666 F\n0.551396 0.357629 0.599177 F\n0.849873 0.076131 0.390789 F\n0.194168 0.011051 0.596112 F\n0.461814 0.766444 0.362478 F\n0.272092 0.261670 0.388444 F\n0.693285 0.513424 0.403503 F\n0.540834 0.145855 0.324062 F\n0.053698 0.856417 0.401410 F\n0.507438 0.440373 0.222830 F\n0.459428 0.475177 0.017503 F\n0.991415 0.561501 0.277345 F\n0.452490 0.144748 0.097752 F\n0.961569 0.860937 0.176769 F\n0.807364 0.496359 0.097613 F\n0.035422 0.520330 0.482958 F\n0.228433 0.741224 0.111575 F\n0.029940 0.235148 0.135424 F\n0.649105 0.915470 0.106555 F\n",
"nsites": 48,
"nelements": 2,
"elements": [
"Be",
"F"
],
"chemical_system": "Be-F",
"density": 2.255761452363549,
"density_atomic": 0.0866930779889523,
"volume": 553.6774228516475,
"volume_molar": 6.946507033430545,
"formula_full": "Be16 F32",
"formula_reduced": "BeF2",
"formula_anonymous": "AB2",
"energy": -286.01427396,
"energy_per_atom": -5.9586307075,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -271.23027396,
"band_gap": 0.0,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0029444,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:44.151000Z",
"spacegroup": 4
},
{
"id": "mp-505492",
"created_at": "2022-09-04T14:44:57.024065Z",
"structure_string": "Cs3 Ni3 F9\n1.0\n7.747716 -3.113523 0.000000\n7.747716 3.113523 0.000000\n6.496506 0.000000 5.245622\nCs Ni F\n3 3 9\ndirect\n0.000000 0.000000 0.000000 Cs\n0.214603 0.214603 0.214603 Cs\n0.785397 0.785397 0.785397 Cs\n0.500000 0.500000 0.500000 Ni\n0.379466 0.379466 0.379466 Ni\n0.620534 0.620534 0.620534 Ni\n0.500000 0.500000 0.000000 F\n0.500000 0.000000 0.500000 F\n0.000000 0.500000 0.500000 F\n0.275736 0.701072 0.701072 F\n0.701072 0.701072 0.275736 F\n0.701072 0.275736 0.701072 F\n0.298928 0.724264 0.298928 F\n0.724264 0.298928 0.298928 F\n0.298928 0.298928 0.724264 F\n",
"nsites": 15,
"nelements": 3,
"elements": [
"Cs",
"Ni",
"F"
],
"chemical_system": "Cs-F-Ni",
"density": 4.893373245908569,
"density_atomic": 0.059270487618352075,
"volume": 253.07704732558184,
"volume_molar": 10.16043734746557,
"formula_full": "Cs3 Ni3 F9",
"formula_reduced": "CsNiF3",
"formula_anonymous": "ABC3",
"energy": -76.25162261,
"energy_per_atom": -5.083441507333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -64.47062261,
"band_gap": 4.7178,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 6.0034086,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:46.272000Z",
"spacegroup": 166
},
{
"id": "mp-1180280",
"created_at": "2022-09-04T14:45:00.494870Z",
"structure_string": "Mo3 C8 S13 N2\n1.0\n10.621664 0.318633 0.529264\n-5.049791 9.033092 -0.717602\n0.288020 -0.278252 6.469656\nMo C S N\n3 8 13 2\ndirect\n0.478712 0.820686 0.608964 Mo\n0.333036 0.523188 0.593266 Mo\n0.189061 0.685401 0.612924 Mo\n0.943527 0.907997 0.111256 C\n0.945067 0.037495 0.015321 C\n0.005114 0.848673 0.940511 C\n0.060441 0.000470 0.909204 C\n0.599148 0.235105 0.968927 C\n0.630378 0.409483 0.044976 C\n0.762395 0.357147 0.047916 C\n0.698572 0.365871 0.851412 C\n0.660137 0.016233 0.826585 S\n0.334398 0.337416 0.792989 S\n0.966491 0.677806 0.815522 S\n0.702513 0.040597 0.526256 S\n0.336539 0.285310 0.489850 S\n0.978072 0.701046 0.507947 S\n0.328394 0.687040 0.885674 S\n0.335520 0.955899 0.657273 S\n0.597127 0.660341 0.607670 S\n0.067061 0.414279 0.625038 S\n0.338717 0.856438 0.366984 S\n0.514245 0.655511 0.336101 S\n0.158644 0.487562 0.347220 S\n0.068381 0.057395 0.135252 N\n0.634910 0.308911 0.184223 N\n",
"nsites": 26,
"nelements": 4,
"elements": [
"Mo",
"C",
"S",
"N"
],
"chemical_system": "C-Mo-N-S",
"density": 2.1902407485597326,
"density_atomic": 0.04137949891132923,
"volume": 628.3304700164337,
"volume_molar": 14.553440516292012,
"formula_full": "Mo3 C8 S13 N2",
"formula_reduced": "Mo3C8S13N2",
"formula_anonymous": "A2B3C8D13",
"energy": -166.91029243,
"energy_per_atom": -6.419626631923077,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -159.64929243,
"band_gap": 0.1668,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 2.0048453,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:46.495000Z",
"spacegroup": 1
},
{
"id": "mp-1196079",
"created_at": "2022-09-04T14:45:00.482561Z",
"structure_string": "Mg24 Bi16\n1.0\n-6.886785 6.886785 6.886785\n6.886785 -6.886785 6.886785\n6.886785 6.886785 -6.886785\nMg Bi\n24 16\ndirect\n0.494872 0.238730 0.479161 Mg\n0.240431 0.261270 0.756143 Mg\n0.005128 0.484289 0.743857 Mg\n0.259569 0.015711 0.020839 Mg\n0.238730 0.479161 0.494872 Mg\n0.261270 0.756143 0.240431 Mg\n0.484289 0.743857 0.005128 Mg\n0.015711 0.020839 0.259569 Mg\n0.479161 0.494872 0.238730 Mg\n0.756143 0.240431 0.261270 Mg\n0.743858 0.005128 0.484289 Mg\n0.020839 0.259569 0.015711 Mg\n0.505128 0.761270 0.520839 Mg\n0.759569 0.738730 0.243857 Mg\n0.994872 0.515711 0.256143 Mg\n0.740431 0.984289 0.979161 Mg\n0.761270 0.520839 0.505128 Mg\n0.738730 0.243857 0.759569 Mg\n0.515711 0.256143 0.994872 Mg\n0.984289 0.979161 0.740431 Mg\n0.520839 0.505128 0.761270 Mg\n0.243858 0.759569 0.738730 Mg\n0.256143 0.994872 0.515711 Mg\n0.979161 0.740431 0.984289 Mg\n0.500000 0.000000 0.500000 Bi\n0.500000 0.500000 0.000000 Bi\n0.000000 0.500000 0.500000 Bi\n0.000000 0.000000 0.000000 Bi\n0.764397 0.250000 0.014397 Bi\n0.735603 0.750000 0.485603 Bi\n0.250000 0.014397 0.764397 Bi\n0.750000 0.485603 0.735603 Bi\n0.014397 0.764397 0.250000 Bi\n0.485603 0.735603 0.750000 Bi\n0.235603 0.750000 0.985603 Bi\n0.264397 0.250000 0.514397 Bi\n0.750000 0.985603 0.235603 Bi\n0.250000 0.514397 0.264397 Bi\n0.985603 0.235603 0.750000 Bi\n0.514397 0.264397 0.250000 Bi\n",
"nsites": 40,
"nelements": 2,
"elements": [
"Mg",
"Bi"
],
"chemical_system": "Bi-Mg",
"density": 4.991155960036598,
"density_atomic": 0.0306161393134888,
"volume": 1306.500456848159,
"volume_molar": 19.6698241353598,
"formula_full": "Mg24 Bi16",
"formula_reduced": "Mg3Bi2",
"formula_anonymous": "A2B3",
"energy": -105.87914807,
"energy_per_atom": -2.64697870175,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -105.87914807,
"band_gap": 0.3094000000000001,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0608436,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:47.427000Z",
"spacegroup": 206
},
{
"id": "mp-759409",
"created_at": "2022-09-04T14:45:00.632550Z",
"structure_string": "H72 Ru4 C24 S12 Cl12\n1.0\n8.975158 0.000000 0.000000\n0.000000 10.874272 0.000000\n0.000000 0.000000 17.127225\nH Ru C S Cl\n72 4 24 12 12\ndirect\n0.850201 0.251699 0.437480 H\n0.149799 0.751699 0.562520 H\n0.350201 0.751699 0.062520 H\n0.649799 0.251699 0.937480 H\n0.008200 0.217196 0.498274 H\n0.991800 0.717196 0.501726 H\n0.508200 0.717196 0.001726 H\n0.491800 0.217196 0.998274 H\n0.916632 0.095559 0.445919 H\n0.083368 0.595559 0.554081 H\n0.416632 0.595559 0.054081 H\n0.583368 0.095559 0.945919 H\n0.818415 0.009863 0.656848 H\n0.181585 0.509863 0.343152 H\n0.318415 0.509863 0.843152 H\n0.681585 0.009863 0.156848 H\n0.900194 0.964942 0.564891 H\n0.099806 0.464942 0.435109 H\n0.400194 0.464942 0.935109 H\n0.599806 0.964942 0.064891 H\n0.990426 0.077755 0.625470 H\n0.009574 0.577755 0.374530 H\n0.490426 0.577755 0.874530 H\n0.509574 0.077755 0.125470 H\n0.859456 0.404075 0.835609 H\n0.140544 0.904075 0.164391 H\n0.359456 0.904075 0.664391 H\n0.640544 0.404075 0.335609 H\n0.988150 0.491611 0.776636 H\n0.011850 0.991611 0.223364 H\n0.488150 0.991611 0.723364 H\n0.511850 0.491611 0.276636 H\n0.862465 0.569115 0.842029 H\n0.137535 0.069115 0.157971 H\n0.362465 0.069115 0.657971 H\n0.637535 0.569115 0.342029 H\n0.702715 0.668453 0.644026 H\n0.297285 0.168453 0.355974 H\n0.202715 0.168453 0.855974 H\n0.797285 0.668453 0.144026 H\n0.776750 0.714714 0.737148 H\n0.223250 0.214714 0.262852 H\n0.276750 0.214714 0.762852 H\n0.723250 0.714714 0.237148 H\n0.896774 0.645416 0.665249 H\n0.103226 0.145416 0.334751 H\n0.396774 0.145416 0.834751 H\n0.603226 0.645416 0.165249 H\n0.434893 0.524775 0.686111 H\n0.565107 0.024775 0.313889 H\n0.934893 0.024775 0.813889 H\n0.065107 0.524775 0.186111 H\n0.463381 0.541436 0.582290 H\n0.536619 0.041436 0.417710 H\n0.963381 0.041436 0.917710 H\n0.036619 0.541436 0.082290 H\n0.292355 0.476937 0.619961 H\n0.707645 0.976937 0.380039 H\n0.792355 0.976937 0.880039 H\n0.207645 0.476937 0.119961 H\n0.456767 0.196906 0.516734 H\n0.543233 0.696906 0.483266 H\n0.956767 0.696906 0.983266 H\n0.043233 0.196906 0.016734 H\n0.305189 0.302267 0.528531 H\n0.694811 0.802267 0.471469 H\n0.805189 0.802267 0.971469 H\n0.194811 0.302267 0.028531 H\n0.477701 0.354988 0.485373 H\n0.522299 0.854988 0.514627 H\n0.977701 0.854988 0.014627 H\n0.022299 0.354988 0.985373 H\n0.754679 0.335335 0.637568 Ru\n0.245321 0.835335 0.362432 Ru\n0.254679 0.835335 0.862432 Ru\n0.745321 0.335335 0.137568 Ru\n0.901059 0.183475 0.476197 C\n0.098941 0.683475 0.523803 C\n0.401059 0.683475 0.023803 C\n0.598941 0.183475 0.976197 C\n0.882802 0.040511 0.606232 C\n0.117198 0.540511 0.393768 C\n0.382802 0.540511 0.893768 C\n0.617198 0.040511 0.106232 C\n0.877255 0.489827 0.803413 C\n0.122745 0.989827 0.196587 C\n0.377255 0.989827 0.696587 C\n0.622745 0.489827 0.303413 C\n0.783824 0.647227 0.689781 C\n0.216176 0.147227 0.310219 C\n0.283824 0.147227 0.810219 C\n0.716176 0.647227 0.189781 C\n0.412738 0.485041 0.628329 C\n0.587262 0.985041 0.371671 C\n0.912738 0.985041 0.871671 C\n0.087262 0.485041 0.128329 C\n0.426607 0.292954 0.528401 C\n0.573393 0.792954 0.471599 C\n0.926607 0.792954 0.971599 C\n0.073393 0.292954 0.028401 C\n0.774337 0.156360 0.556226 S\n0.225663 0.656360 0.443774 S\n0.274337 0.656360 0.943774 S\n0.725663 0.156360 0.056226 S\n0.732535 0.500234 0.730466 S\n0.267465 0.000234 0.269534 S\n0.232535 0.000234 0.769534 S\n0.767465 0.500234 0.230466 S\n0.489424 0.331868 0.625573 S\n0.510576 0.831868 0.374427 S\n0.989424 0.831868 0.874427 S\n0.010576 0.331868 0.125573 S\n0.719557 0.207623 0.748884 Cl\n0.280443 0.707623 0.251116 Cl\n0.219557 0.707623 0.751116 Cl\n0.780443 0.207623 0.248884 Cl\n0.754688 0.466395 0.525595 Cl\n0.245312 0.966395 0.474405 Cl\n0.254688 0.966395 0.974405 Cl\n0.745312 0.466395 0.025595 Cl\n0.016459 0.340023 0.647448 Cl\n0.983541 0.840023 0.352552 Cl\n0.516459 0.840023 0.852552 Cl\n0.483541 0.340023 0.147448 Cl\n",
"nsites": 124,
"nelements": 5,
"elements": [
"H",
"Ru",
"C",
"S",
"Cl"
],
"chemical_system": "C-Cl-H-Ru-S",
"density": 1.56491164269888,
"density_atomic": 0.07418094943058841,
"volume": 1671.5882035997342,
"volume_molar": 8.118176979704144,
"formula_full": "H72 Ru4 C24 S12 Cl12",
"formula_reduced": "H18RuC6(SCl)3",
"formula_anonymous": "AB3C3D6E18",
"energy": -618.62504424,
"energy_per_atom": -4.988911647096774,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -605.22104424,
"band_gap": 3.1839000000000004,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 3.869342,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:49.030000Z",
"spacegroup": 33
},
{
"id": "mp-1033843",
"created_at": "2022-09-04T14:45:03.933014Z",
"structure_string": "Mg14 Cr1 Bi1 O16\n1.0\n8.818400 0.000000 0.000000\n0.000000 8.764354 0.000000\n0.000000 0.000000 4.397511\nMg Cr Bi O\n14 1 1 16\ndirect\n0.500000 0.000000 0.000000 Mg\n0.500000 0.500000 0.000000 Mg\n0.000000 0.234297 0.500000 Mg\n0.000000 0.765703 0.500000 Mg\n0.500000 0.246754 0.500000 Mg\n0.500000 0.753246 0.500000 Mg\n0.254686 0.000000 0.500000 Mg\n0.265565 0.500000 0.500000 Mg\n0.745314 0.000000 0.500000 Mg\n0.734435 0.500000 0.500000 Mg\n0.259037 0.240322 0.000000 Mg\n0.259037 0.759678 0.000000 Mg\n0.740963 0.240322 0.000000 Mg\n0.740963 0.759678 0.000000 Mg\n0.000000 0.000000 0.000000 Cr\n0.000000 0.500000 0.000000 Bi\n0.270154 0.000000 0.000000 O\n0.268685 0.500000 0.000000 O\n0.729846 0.000000 0.000000 O\n0.731315 0.500000 0.000000 O\n0.249212 0.251453 0.500000 O\n0.249212 0.748547 0.500000 O\n0.750788 0.251453 0.500000 O\n0.750788 0.748547 0.500000 O\n0.000000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.500000 0.500000 0.500000 O\n0.000000 0.232916 0.000000 O\n0.000000 0.767084 0.000000 O\n0.500000 0.251178 0.000000 O\n0.500000 0.748822 0.000000 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Mg",
"Cr",
"Bi",
"O"
],
"chemical_system": "Bi-Cr-Mg-O",
"density": 4.1882569216436885,
"density_atomic": 0.09415282139123544,
"volume": 339.87298019492846,
"volume_molar": 6.396134147670473,
"formula_full": "Mg14 Cr1 Bi1 O16",
"formula_reduced": "Mg14CrBiO16",
"formula_anonymous": "ABC14D16",
"energy": -201.59644875,
"energy_per_atom": -6.2998890234375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -188.60544875,
"band_gap": 1.8344,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 4.5105425,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:47.557000Z",
"spacegroup": 47
}
]
}