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=5",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-is_gap_direct&page=3",
"results": [
{
"id": "mp-1192557",
"created_at": "2022-09-04T14:44:58.911914Z",
"structure_string": "Ba8 Li4 Cd6 As12\n1.0\n2.332167 -10.318198 0.000000\n2.332167 10.318198 0.000000\n0.000000 0.000000 17.374551\nBa Li Cd As\n8 4 6 12\ndirect\n0.983373 0.016627 0.378393 Ba\n0.016627 0.983373 0.621607 Ba\n0.983373 0.016627 0.121607 Ba\n0.016627 0.983373 0.878393 Ba\n0.826761 0.173239 0.930259 Ba\n0.173239 0.826761 0.069741 Ba\n0.826761 0.173239 0.569741 Ba\n0.173239 0.826761 0.430259 Ba\n0.850926 0.149074 0.250000 Li\n0.149074 0.850926 0.750000 Li\n0.563942 0.436058 0.250000 Li\n0.436058 0.563942 0.750000 Li\n0.351002 0.648998 0.376560 Cd\n0.648998 0.351002 0.623440 Cd\n0.351002 0.648998 0.123440 Cd\n0.648998 0.351002 0.876560 Cd\n0.703889 0.296111 0.250000 Cd\n0.296111 0.703889 0.750000 Cd\n0.780439 0.219561 0.382391 As\n0.219561 0.780439 0.617609 As\n0.780439 0.219561 0.117609 As\n0.219561 0.780439 0.882391 As\n0.560266 0.439734 0.486683 As\n0.439734 0.560266 0.513317 As\n0.560266 0.439734 0.013317 As\n0.439734 0.560266 0.986683 As\n0.431901 0.568099 0.250000 As\n0.568099 0.431901 0.750000 As\n0.119477 0.880523 0.250000 As\n0.880523 0.119477 0.750000 As\n",
"nsites": 30,
"nelements": 4,
"elements": [
"Ba",
"Li",
"Cd",
"As"
],
"chemical_system": "As-Ba-Cd-Li",
"density": 5.3615520149865805,
"density_atomic": 0.03587683849507257,
"volume": 836.1940811512778,
"volume_molar": 16.785594864572857,
"formula_full": "Ba8 Li4 Cd6 As12",
"formula_reduced": "Ba4Li2(CdAs2)3",
"formula_anonymous": "A2B3C4D6",
"energy": -109.20469214,
"energy_per_atom": -3.640156404666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -109.20469214,
"band_gap": 0.3498999999999999,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0002782,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:46.370000Z",
"spacegroup": 63
},
{
"id": "mp-554076",
"created_at": "2022-09-04T14:44:58.966910Z",
"structure_string": "Ba4 Li4 B4 S12\n1.0\n8.775224 0.000000 0.000000\n0.000000 7.663843 0.000000\n0.000000 3.903826 7.878071\nBa Li B S\n4 4 4 12\ndirect\n0.131467 0.686340 0.688312 Ba\n0.368533 0.686340 0.188312 Ba\n0.868533 0.313660 0.311688 Ba\n0.631467 0.313660 0.811688 Ba\n0.074031 0.111859 0.795420 Li\n0.574031 0.888141 0.704580 Li\n0.425969 0.111859 0.295420 Li\n0.925969 0.888141 0.204580 Li\n0.840970 0.771000 0.920370 B\n0.659030 0.771000 0.420370 B\n0.340970 0.229000 0.579630 B\n0.159030 0.229000 0.079630 B\n0.172478 0.382774 0.509219 S\n0.843393 0.985051 0.712189 S\n0.156607 0.014949 0.287811 S\n0.827522 0.617226 0.490781 S\n0.343393 0.014949 0.787811 S\n0.984799 0.285656 0.953873 S\n0.015201 0.714344 0.046127 S\n0.515201 0.285656 0.453873 S\n0.327522 0.382774 0.009219 S\n0.484799 0.714344 0.546127 S\n0.672478 0.617226 0.990781 S\n0.656607 0.985051 0.212189 S\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Ba",
"Li",
"B",
"S"
],
"chemical_system": "B-Ba-Li-S",
"density": 3.15015512852314,
"density_atomic": 0.04529878365375989,
"volume": 529.8155505331754,
"volume_molar": 13.294265925615315,
"formula_full": "Ba4 Li4 B4 S12",
"formula_reduced": "BaLiBS3",
"formula_anonymous": "ABCD3",
"energy": -128.48004681,
"energy_per_atom": -5.35333528375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -122.44404681,
"band_gap": 2.1531,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0005378,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:52.109000Z",
"spacegroup": 14
},
{
"id": "mp-755612",
"created_at": "2022-09-04T14:44:58.985550Z",
"structure_string": "Dy4 Ga4 O12\n1.0\n5.307153 0.000000 0.000000\n0.000000 5.597165 0.000000\n0.000000 0.000000 7.638740\nDy Ga O\n4 4 12\ndirect\n0.481589 0.067681 0.250000 Dy\n0.018411 0.567681 0.250000 Dy\n0.518411 0.932319 0.750000 Dy\n0.981589 0.432319 0.750000 Dy\n0.500000 0.500000 0.500000 Ga\n0.000000 0.000000 0.000000 Ga\n0.500000 0.500000 0.000000 Ga\n0.000000 0.000000 0.500000 Ga\n0.390388 0.537442 0.750000 O\n0.109612 0.037442 0.750000 O\n0.609612 0.462558 0.250000 O\n0.890388 0.962558 0.250000 O\n0.805725 0.695481 0.556116 O\n0.694275 0.195481 0.943884 O\n0.194275 0.304519 0.056116 O\n0.305725 0.804519 0.443884 O\n0.194275 0.304519 0.443884 O\n0.305725 0.804519 0.056116 O\n0.805725 0.695481 0.943884 O\n0.694275 0.195481 0.556116 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Dy",
"Ga",
"O"
],
"chemical_system": "Dy-Ga-O",
"density": 8.202734054916514,
"density_atomic": 0.0881411169330224,
"volume": 226.90885588842502,
"volume_molar": 6.832385349253252,
"formula_full": "Dy4 Ga4 O12",
"formula_reduced": "DyGaO3",
"formula_anonymous": "ABC3",
"energy": -152.59383553,
"energy_per_atom": -7.6296917765000005,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -144.34983553,
"band_gap": 3.6351,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0003794,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:48.088000Z",
"spacegroup": 62
},
{
"id": "mp-1200727",
"created_at": "2022-09-04T14:44:59.065510Z",
"structure_string": "H38 Pb2 C30 S4 N6 O10\n1.0\n7.359367 0.000000 0.000000\n-1.368148 11.985209 0.000000\n-2.177286 -1.596974 12.419725\nH Pb C S N O\n38 2 30 4 6 10\ndirect\n0.848720 0.019216 0.900336 H\n0.151280 0.980784 0.099664 H\n0.734798 0.033849 0.012756 H\n0.265202 0.966151 0.987244 H\n0.601966 0.983031 0.881929 H\n0.398034 0.016969 0.118071 H\n0.662926 0.317599 0.983120 H\n0.337074 0.682401 0.016880 H\n0.619125 0.203892 0.059307 H\n0.380875 0.796108 0.940693 H\n0.852543 0.255145 0.050944 H\n0.147457 0.744855 0.949056 H\n0.934066 0.500018 0.127032 H\n0.065934 0.499982 0.872968 H\n0.687223 0.499890 0.104923 H\n0.312777 0.500110 0.895077 H\n0.830046 0.602834 0.053172 H\n0.169954 0.397166 0.946828 H\n0.703904 0.532968 0.320478 H\n0.296096 0.467032 0.679522 H\n0.936856 0.507499 0.317165 H\n0.063144 0.492501 0.682835 H\n0.895053 0.633968 0.390575 H\n0.104947 0.366032 0.609425 H\n0.047791 0.186538 0.223782 H\n0.952209 0.813462 0.776218 H\n0.320723 0.215631 0.182318 H\n0.679277 0.784369 0.817682 H\n0.406362 0.361898 0.196600 H\n0.593638 0.638102 0.803400 H\n0.507986 0.275175 0.289743 H\n0.492014 0.724825 0.710257 H\n0.189588 0.415072 0.441408 H\n0.810412 0.584928 0.558592 H\n0.424009 0.384106 0.452826 H\n0.575991 0.615894 0.547174 H\n0.343486 0.483968 0.366732 H\n0.656514 0.516032 0.633268 H\n0.755112 0.087427 0.443235 Pb\n0.244888 0.912573 0.556765 Pb\n0.676146 0.139388 0.707304 C\n0.323854 0.860612 0.292696 C\n0.681224 0.191790 0.814268 C\n0.318776 0.808210 0.185732 C\n0.827626 0.830345 0.299501 C\n0.172374 0.169655 0.700499 C\n0.830194 0.736678 0.220869 C\n0.169806 0.263322 0.779131 C\n0.676294 0.246872 0.664303 C\n0.323706 0.753128 0.335697 C\n0.669877 0.304553 0.775480 C\n0.330123 0.695447 0.224520 C\n0.798715 0.905767 0.217223 C\n0.201285 0.094233 0.782777 C\n0.810179 0.809641 0.132102 C\n0.189821 0.190359 0.867898 C\n0.721753 0.041599 0.926790 C\n0.278247 0.958401 0.073210 C\n0.708103 0.238809 0.006548 C\n0.291897 0.761191 0.993452 C\n0.822598 0.553659 0.120343 C\n0.177402 0.446341 0.879657 C\n0.845038 0.573006 0.318418 C\n0.154962 0.426994 0.681582 C\n0.071715 0.254602 0.292287 C\n0.928285 0.745398 0.707713 C\n0.376677 0.290202 0.240748 C\n0.623323 0.709798 0.759252 C\n0.303712 0.404777 0.397750 C\n0.696288 0.595223 0.602250 C\n0.674602 0.008956 0.641758 S\n0.325398 0.991044 0.358242 S\n0.839269 0.856503 0.434615 S\n0.160731 0.143497 0.565385 S\n0.695473 0.157880 0.910555 N\n0.304527 0.842120 0.089445 N\n0.842901 0.628279 0.221293 N\n0.157099 0.371721 0.778707 N\n0.242920 0.313980 0.309344 N\n0.757080 0.686020 0.690656 N\n0.684855 0.274262 0.573299 O\n0.315145 0.725738 0.426701 O\n0.656669 0.399513 0.817078 O\n0.343331 0.600487 0.182922 O\n0.771686 0.005773 0.220176 O\n0.228314 0.994227 0.779824 O\n0.808481 0.795885 0.034753 O\n0.191519 0.204115 0.965247 O\n0.948562 0.271758 0.346457 O\n0.051438 0.728242 0.653543 O\n",
"nsites": 90,
"nelements": 6,
"elements": [
"H",
"Pb",
"C",
"S",
"N",
"O"
],
"chemical_system": "C-H-N-O-Pb-S",
"density": 1.796741209767957,
"density_atomic": 0.08215697815592735,
"volume": 1095.4638549288804,
"volume_molar": 7.330041702082154,
"formula_full": "H38 Pb2 C30 S4 N6 O10",
"formula_reduced": "H19PbC15S2N3O5",
"formula_anonymous": "AB2C3D5E15F19",
"energy": -560.97603029,
"energy_per_atom": -6.233067003222223,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -549.92803029,
"band_gap": 2.1135,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.2670961,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:48.708000Z",
"spacegroup": 2
},
{
"id": "mp-1110741",
"created_at": "2022-09-04T14:44:59.103652Z",
"structure_string": "Rb2 Na1 Mo1 I6\n1.0\n0.000000 5.976150 5.976150\n5.976150 0.000000 5.976150\n5.976150 5.976150 0.000000\nRb Na Mo I\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Mo\n0.764234 0.235766 0.235766 I\n0.235766 0.235766 0.764234 I\n0.235766 0.764234 0.764234 I\n0.235766 0.764234 0.235766 I\n0.764234 0.235766 0.764234 I\n0.764234 0.764234 0.235766 I\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Rb",
"Na",
"Mo",
"I"
],
"chemical_system": "I-Mo-Na-Rb",
"density": 4.08957399622735,
"density_atomic": 0.023426398972006747,
"volume": 426.8688504771667,
"volume_molar": 25.706643036328913,
"formula_full": "Rb2 Na1 Mo1 I6",
"formula_reduced": "Rb2NaMoI6",
"formula_anonymous": "ABC2D6",
"energy": -34.38294432,
"energy_per_atom": -3.438294432,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -32.10894432,
"band_gap": 1.0856,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 2.9982729,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:52.241000Z",
"spacegroup": 225
},
{
"id": "mp-1516386",
"created_at": "2022-09-04T14:44:59.116358Z",
"structure_string": "K1 Ca1 Bi1 W1 O6\n1.0\n0.000000 -4.257119 -4.257119\n4.257119 -0.000000 -4.257119\n4.257119 -4.257119 0.000000\nK Ca Bi W O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 K\n0.750000 0.750000 0.750000 Ca\n-0.000000 0.000000 -0.000000 Bi\n0.500000 0.500000 0.500000 W\n0.728672 0.271328 0.271328 O\n0.271328 0.728672 0.728672 O\n0.728672 0.271328 0.728672 O\n0.271328 0.728672 0.271328 O\n0.728672 0.728672 0.271328 O\n0.271328 0.271328 0.728672 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"K",
"Ca",
"Bi",
"W",
"O"
],
"chemical_system": "Bi-Ca-K-O-W",
"density": 6.112442559435372,
"density_atomic": 0.06480710679945799,
"volume": 154.30406469068967,
"volume_molar": 9.29240797407479,
"formula_full": "K1 Ca1 Bi1 W1 O6",
"formula_reduced": "KCaBiWO6",
"formula_anonymous": "ABCDE6",
"energy": -71.74823487,
"energy_per_atom": -7.174823487,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -63.18823487,
"band_gap": 2.1352999999999995,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:48.557000Z",
"spacegroup": 216
},
{
"id": "mp-1080365",
"created_at": "2022-09-04T14:44:59.126315Z",
"structure_string": "Ce24 Se48\n1.0\n0.003329 0.000000 -12.523875\n16.195017 0.000000 2.530254\n0.000000 -33.138286 0.000000\nCe Se\n24 48\ndirect\n0.060650 0.784791 0.502655 Ce\n0.939350 0.215209 0.002655 Ce\n0.939350 0.215209 0.497345 Ce\n0.060650 0.784791 0.997345 Ce\n0.077623 0.025742 0.606664 Ce\n0.922377 0.974258 0.106664 Ce\n0.922377 0.974258 0.393336 Ce\n0.077623 0.025742 0.893336 Ce\n0.692170 0.655657 0.556941 Ce\n0.307830 0.344343 0.056941 Ce\n0.307830 0.344343 0.443059 Ce\n0.692170 0.655657 0.943059 Ce\n0.708652 0.880561 0.671050 Ce\n0.291348 0.119439 0.171050 Ce\n0.291348 0.119439 0.328950 Ce\n0.708652 0.880561 0.828950 Ce\n0.409695 0.670531 0.445652 Ce\n0.590305 0.329469 0.945652 Ce\n0.590305 0.329469 0.554348 Ce\n0.409695 0.670531 0.054348 Ce\n0.465430 0.115959 0.670925 Ce\n0.534570 0.884041 0.170925 Ce\n0.534570 0.884041 0.329075 Ce\n0.465430 0.115959 0.829075 Ce\n0.126599 0.909808 0.554627 Se\n0.873401 0.090192 0.054627 Se\n0.873401 0.090192 0.445373 Se\n0.126599 0.909808 0.945373 Se\n0.978721 0.846123 0.435634 Se\n0.021279 0.153877 0.935634 Se\n0.021279 0.153877 0.564366 Se\n0.978721 0.846123 0.064366 Se\n0.230263 0.708628 0.482189 Se\n0.769737 0.291372 0.982189 Se\n0.769737 0.291372 0.517811 Se\n0.230263 0.708628 0.017811 Se\n0.905193 0.675137 0.538369 Se\n0.094807 0.324863 0.038369 Se\n0.094807 0.324863 0.461631 Se\n0.905193 0.675137 0.961631 Se\n0.909760 0.959209 0.653779 Se\n0.090240 0.040791 0.153779 Se\n0.090240 0.040791 0.346221 Se\n0.909760 0.959209 0.846221 Se\n0.252027 0.079690 0.653410 Se\n0.747973 0.920310 0.153410 Se\n0.747973 0.920310 0.346590 Se\n0.252027 0.079690 0.846590 Se\n0.582091 0.711005 0.494960 Se\n0.417909 0.288995 0.994960 Se\n0.417909 0.288995 0.505040 Se\n0.582091 0.711005 0.005040 Se\n0.617201 0.493697 0.569690 Se\n0.382799 0.506303 0.069690 Se\n0.382799 0.506303 0.430310 Se\n0.617201 0.493697 0.930310 Se\n0.664672 0.743740 0.624344 Se\n0.335328 0.256260 0.124344 Se\n0.335328 0.256260 0.375656 Se\n0.664672 0.743740 0.875656 Se\n0.562857 0.982728 0.655935 Se\n0.437143 0.017272 0.155935 Se\n0.437143 0.017272 0.344065 Se\n0.562857 0.982728 0.844065 Se\n0.697590 0.836656 0.750000 Se\n0.302410 0.163344 0.250000 Se\n0.443754 0.756010 0.375645 Se\n0.556246 0.243990 0.875645 Se\n0.556246 0.243990 0.624355 Se\n0.443754 0.756010 0.124355 Se\n0.490437 0.156775 0.750000 Se\n0.509563 0.843225 0.250000 Se\n",
"nsites": 72,
"nelements": 2,
"elements": [
"Ce",
"Se"
],
"chemical_system": "Ce-Se",
"density": 1.76709889437723,
"density_atomic": 0.01071184516211894,
"volume": 6721.531063072002,
"volume_molar": 56.21945303407227,
"formula_full": "Ce24 Se48",
"formula_reduced": "CeSe2",
"formula_anonymous": "AB2",
"energy": -410.57686522,
"energy_per_atom": -5.702456461388889,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -387.92086522,
"band_gap": 1.0171,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0241101,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:47.927000Z",
"spacegroup": 11
},
{
"id": "mp-1106389",
"created_at": "2022-09-04T14:44:59.591060Z",
"structure_string": "K2 Bi2 F12\n1.0\n5.451270 0.000000 0.000000\n0.000000 5.451270 0.000000\n0.000000 0.000000 10.126359\nK Bi F\n2 2 12\ndirect\n0.500000 0.500000 0.500000 K\n0.500000 0.500000 0.000000 K\n0.000000 0.000000 0.250000 Bi\n0.000000 0.000000 0.750000 Bi\n0.733337 0.266663 0.250000 F\n0.266663 0.733337 0.250000 F\n0.733337 0.733337 0.750000 F\n0.266663 0.266663 0.750000 F\n0.178529 0.201609 0.391359 F\n0.821471 0.798391 0.391359 F\n0.178529 0.798391 0.891359 F\n0.821471 0.201609 0.891359 F\n0.201609 0.821471 0.608641 F\n0.798391 0.178529 0.608641 F\n0.798391 0.821471 0.108641 F\n0.201609 0.178529 0.108641 F\n",
"nsites": 16,
"nelements": 3,
"elements": [
"K",
"Bi",
"F"
],
"chemical_system": "Bi-F-K",
"density": 3.9959668119474836,
"density_atomic": 0.05317056516793891,
"volume": 300.91837371794145,
"volume_molar": 11.326080023748299,
"formula_full": "K2 Bi2 F12",
"formula_reduced": "KBiF6",
"formula_anonymous": "ABC6",
"energy": -73.33280492,
"energy_per_atom": -4.5833003075,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -67.78880492,
"band_gap": 2.631,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:48.531000Z",
"spacegroup": 116
},
{
"id": "mp-705547",
"created_at": "2022-09-04T14:44:59.258498Z",
"structure_string": "Fe16 O24\n1.0\n3.003929 5.182727 0.000000\n-3.003929 5.182727 0.000000\n0.000000 0.131606 14.608631\nFe O\n16 24\ndirect\n0.339765 0.339765 0.050468 Fe\n0.992195 0.992195 0.010011 Fe\n0.833238 0.335137 0.164443 Fe\n0.006906 0.006906 0.363967 Fe\n0.335137 0.833238 0.164443 Fe\n0.673945 0.673945 0.321163 Fe\n0.502887 0.996438 0.498572 Fe\n0.996438 0.502887 0.498572 Fe\n0.333621 0.333621 0.676230 Fe\n0.168840 0.659755 0.834152 Fe\n0.329445 0.329445 0.284254 Fe\n0.659755 0.168840 0.834152 Fe\n0.502564 0.502564 0.498583 Fe\n0.998963 0.998963 0.627730 Fe\n0.169253 0.169253 0.834601 Fe\n0.660015 0.660015 0.960790 Fe\n0.686342 0.183565 0.086082 O\n0.183565 0.686342 0.086082 O\n0.014474 0.014474 0.237295 O\n0.157386 0.157386 0.088942 O\n0.354407 0.822535 0.415335 O\n0.510170 0.510170 0.243362 O\n0.480568 0.983224 0.247513 O\n0.651338 0.651338 0.091724 O\n0.667377 0.667377 0.562421 O\n0.822535 0.354407 0.415335 O\n0.827316 0.827316 0.412013 O\n0.983224 0.480568 0.247513 O\n0.175563 0.175563 0.579147 O\n0.036257 0.482089 0.758781 O\n0.175290 0.647864 0.579148 O\n0.333465 0.333465 0.421804 O\n0.333321 0.333321 0.916950 O\n0.482089 0.036257 0.758781 O\n0.481915 0.481915 0.758421 O\n0.647864 0.175290 0.579148 O\n0.841323 0.841323 0.921474 O\n0.999041 0.999041 0.759085 O\n0.846417 0.305803 0.918256 O\n0.305803 0.846417 0.918256 O\n",
"nsites": 40,
"nelements": 2,
"elements": [
"Fe",
"O"
],
"chemical_system": "Fe-O",
"density": 4.663633340380051,
"density_atomic": 0.08793716892827164,
"volume": 454.87022708937894,
"volume_molar": 6.848231337663513,
"formula_full": "Fe16 O24",
"formula_reduced": "Fe2O3",
"formula_anonymous": "A2B3",
"energy": -316.16094033,
"energy_per_atom": -7.904023508250001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -263.57694033,
"band_gap": 0.5861000000000001,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 80.002256,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:48.736000Z",
"spacegroup": 8
},
{
"id": "mp-1192490",
"created_at": "2022-09-04T14:44:59.163950Z",
"structure_string": "K5 Pr4 Si4 O16 F1\n1.0\n-6.254662 6.254662 2.787024\n6.254662 -6.254662 2.787024\n6.254662 6.254662 -2.787024\nK Pr Si O F\n5 4 4 16 1\ndirect\n0.593252 0.102669 0.695025 K\n0.407644 0.898228 0.304975 K\n0.101772 0.406748 0.509416 K\n0.897331 0.592356 0.490584 K\n0.000000 0.000000 0.000000 K\n0.600624 0.667354 0.302263 Pr\n0.365092 0.298362 0.697737 Pr\n0.701638 0.399376 0.066730 Pr\n0.332646 0.634908 0.933270 Pr\n0.764436 0.905372 0.650354 Si\n0.255018 0.114082 0.349646 Si\n0.885918 0.235564 0.140936 Si\n0.094628 0.744982 0.859064 Si\n0.619738 0.879729 0.506824 O\n0.372904 0.112914 0.493176 O\n0.887086 0.380262 0.259991 O\n0.120271 0.627096 0.740009 O\n0.562700 0.709149 0.751595 O\n0.957554 0.811105 0.248405 O\n0.188895 0.437300 0.146450 O\n0.290851 0.042446 0.853550 O\n0.042009 0.211805 0.759322 O\n0.452482 0.282686 0.240678 O\n0.717314 0.957991 0.169796 O\n0.788195 0.547518 0.830204 O\n0.856548 0.829884 0.573547 O\n0.256336 0.283001 0.426453 O\n0.716999 0.143452 0.973335 O\n0.170116 0.743664 0.026665 O\n0.500000 0.500000 0.000000 F\n",
"nsites": 30,
"nelements": 5,
"elements": [
"K",
"Pr",
"Si",
"O",
"F"
],
"chemical_system": "F-K-O-Pr-Si",
"density": 4.365127414462658,
"density_atomic": 0.06878802869513295,
"volume": 436.1223975898386,
"volume_molar": 8.75463488958231,
"formula_full": "K5 Pr4 Si4 O16 F1",
"formula_reduced": "K5Pr4Si4O16F",
"formula_anonymous": "AB4C4D5E16",
"energy": -225.63682071,
"energy_per_atom": -7.521227357,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -214.18282071,
"band_gap": 5.0433,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0009337,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:50.131000Z",
"spacegroup": 82
},
{
"id": "mp-1180433",
"created_at": "2022-09-04T14:44:58.570904Z",
"structure_string": "Nd4 Fe4 O12\n1.0\n3.513339 0.000000 0.000000\n0.000000 6.253102 0.000000\n0.000000 0.000000 13.062496\nNd Fe O\n4 4 12\ndirect\n0.761890 0.737569 0.250000 Nd\n0.738110 0.237569 0.250000 Nd\n0.261890 0.762431 0.750000 Nd\n0.238110 0.262431 0.750000 Nd\n0.500000 0.500000 0.500000 Fe\n0.000000 0.000000 0.000000 Fe\n0.500000 0.500000 0.000000 Fe\n0.000000 0.000000 0.500000 Fe\n0.328040 0.189888 0.573510 O\n0.171960 0.689888 0.573510 O\n0.828040 0.310112 0.073510 O\n0.259239 0.502363 0.250000 O\n0.759239 0.997637 0.750000 O\n0.671960 0.810112 0.426490 O\n0.240761 0.002363 0.250000 O\n0.828040 0.310112 0.426490 O\n0.671960 0.810112 0.073510 O\n0.171960 0.689888 0.926490 O\n0.740761 0.497637 0.750000 O\n0.328040 0.189888 0.926490 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Nd",
"Fe",
"O"
],
"chemical_system": "Fe-Nd-O",
"density": 5.742066332354788,
"density_atomic": 0.06969285495194277,
"volume": 286.97346397691916,
"volume_molar": 8.640972972268983,
"formula_full": "Nd4 Fe4 O12",
"formula_reduced": "NdFeO3",
"formula_anonymous": "ABC3",
"energy": -157.73311333,
"energy_per_atom": -7.8866556665,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -140.46511333,
"band_gap": 1.428,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 20.0051098,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:48.811000Z",
"spacegroup": 62
},
{
"id": "mp-1182916",
"created_at": "2022-09-04T14:44:59.493389Z",
"structure_string": "Al4 Se4 O40\n1.0\n9.853511 0.000000 0.000000\n0.000000 8.536298 0.000000\n0.000000 7.799464 8.818501\nAl Se O\n4 4 40\ndirect\n0.968500 0.994494 0.641793 Al\n0.531500 0.994494 0.141793 Al\n0.031500 0.005506 0.358207 Al\n0.468500 0.005506 0.858207 Al\n0.347159 0.662339 0.714455 Se\n0.152841 0.662339 0.214455 Se\n0.652841 0.337661 0.285545 Se\n0.847159 0.337661 0.785545 Se\n0.082572 0.007421 0.507724 O\n0.417428 0.007421 0.007724 O\n0.917428 0.992579 0.492276 O\n0.582572 0.992579 0.992276 O\n0.088626 0.985935 0.769745 O\n0.411374 0.985935 0.269745 O\n0.911374 0.014065 0.230255 O\n0.588626 0.014065 0.730255 O\n0.815794 0.980663 0.741935 O\n0.684206 0.980663 0.241935 O\n0.184206 0.019337 0.258065 O\n0.315794 0.019337 0.758065 O\n0.995438 0.671512 0.829708 O\n0.504562 0.671512 0.329708 O\n0.004562 0.328488 0.170292 O\n0.495438 0.328488 0.670292 O\n0.461060 0.687997 0.986956 O\n0.038940 0.687997 0.486956 O\n0.538940 0.312003 0.013044 O\n0.961060 0.312003 0.513044 O\n0.793014 0.475988 0.227889 O\n0.706986 0.475988 0.727889 O\n0.206986 0.524012 0.772111 O\n0.293014 0.524012 0.272111 O\n0.633678 0.403012 0.023902 O\n0.866322 0.403012 0.523902 O\n0.366322 0.596988 0.976098 O\n0.133678 0.596988 0.476098 O\n0.579965 0.514814 0.390478 O\n0.920035 0.514814 0.890478 O\n0.420035 0.485186 0.609522 O\n0.079965 0.485186 0.109522 O\n0.673275 0.095333 0.445409 O\n0.826725 0.095333 0.945409 O\n0.326725 0.904667 0.554591 O\n0.173275 0.904667 0.054591 O\n0.693194 0.880643 0.767641 O\n0.806806 0.880643 0.267641 O\n0.306806 0.119357 0.232359 O\n0.193194 0.119357 0.732359 O\n",
"nsites": 48,
"nelements": 3,
"elements": [
"Al",
"Se",
"O"
],
"chemical_system": "Al-O-Se",
"density": 2.381387805648672,
"density_atomic": 0.06471215987250432,
"volume": 741.7462204100348,
"volume_molar": 9.306041973973365,
"formula_full": "Al4 Se4 O40",
"formula_reduced": "AlSeO10",
"formula_anonymous": "ABC10",
"energy": -245.29548237,
"energy_per_atom": -5.110322549375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -245.29548237,
"band_gap": 0.0052999999999999,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 16.000846,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:43.952000Z",
"spacegroup": 14
}
]
}