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_above_hull&page=10222",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=energy_above_hull&page=10220",
"results": [
{
"id": "mp-510549",
"created_at": "2022-09-04T14:41:19.353522Z",
"structure_string": "K3 B12 H12 Br1\n1.0\n4.732290 -5.098454 0.000000\n4.732290 5.098454 0.000000\n-0.760661 0.000000 6.914492\nK B H Br\n3 12 12 1\ndirect\n0.500000 0.500000 0.000000 K\n0.500000 0.000000 0.500000 K\n0.000000 0.500000 0.500000 K\n0.763173 0.937049 0.937049 B\n0.937049 0.937049 0.763173 B\n0.937049 0.763173 0.937049 B\n0.062951 0.236827 0.062951 B\n0.236827 0.062951 0.062951 B\n0.062951 0.062951 0.236827 B\n0.840651 0.122806 0.122806 B\n0.122806 0.122806 0.840651 B\n0.122806 0.840651 0.122806 B\n0.877194 0.159349 0.877194 B\n0.159349 0.877194 0.877194 B\n0.877194 0.877194 0.159349 B\n0.404882 0.108479 0.108479 H\n0.108479 0.108479 0.404882 H\n0.108479 0.404882 0.108479 H\n0.891521 0.595118 0.891521 H\n0.595118 0.891521 0.891521 H\n0.891521 0.891521 0.595118 H\n0.728771 0.211502 0.211502 H\n0.211502 0.211502 0.728771 H\n0.211502 0.728771 0.211502 H\n0.788498 0.271229 0.788498 H\n0.271229 0.788498 0.788498 H\n0.788498 0.788498 0.271229 H\n0.500000 0.500000 0.500000 Br\n",
"nsites": 28,
"nelements": 4,
"elements": [
"K",
"B",
"H",
"Br"
],
"chemical_system": "B-Br-H-K",
"density": 1.6872607483963264,
"density_atomic": 0.08391853644369192,
"volume": 333.6569152250121,
"volume_molar": 7.1761746751157505,
"formula_full": "K3 B12 H12 Br1",
"formula_reduced": "K3B12H12Br",
"formula_anonymous": "AB3C12D12",
"energy": -139.35777736999998,
"energy_per_atom": -4.977063477499999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -138.82377737,
"band_gap": 4.7872,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004535,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:16.531000Z",
"spacegroup": 166
},
{
"id": "mp-763",
"created_at": "2022-09-04T14:41:19.354162Z",
"structure_string": "Mg1 B2\n1.0\n1.536840 -2.661885 0.000000\n1.536840 2.661885 0.000000\n0.000000 0.000000 3.534350\nMg B\n1 2\ndirect\n0.000000 0.000000 0.000000 Mg\n0.666667 0.333333 0.500000 B\n0.333333 0.666667 0.500000 B\n",
"nsites": 3,
"nelements": 2,
"elements": [
"Mg",
"B"
],
"chemical_system": "B-Mg",
"density": 2.637300884258781,
"density_atomic": 0.10374418418556008,
"volume": 28.91728363909158,
"volume_molar": 5.804798415715151,
"formula_full": "Mg1 B2",
"formula_reduced": "MgB2",
"formula_anonymous": "AB2",
"energy": -15.35008288,
"energy_per_atom": -5.1166942933333335,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -15.35008288,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002484,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:27.386000Z",
"spacegroup": 191
},
{
"id": "mp-1104253",
"created_at": "2022-09-04T14:41:19.389671Z",
"structure_string": "Lu3 Ga8 Cu3\n1.0\n4.224150 0.000000 0.000000\n2.112075 -6.091585 4.746062\n2.112075 -6.091585 -4.746062\nLu Ga Cu\n3 8 3\ndirect\n0.000000 0.000000 0.000000 Lu\n0.309449 0.690551 0.690551 Lu\n0.690551 0.309449 0.309449 Lu\n0.131426 0.580135 0.157013 Ga\n0.868574 0.419865 0.842987 Ga\n0.131426 0.157013 0.580135 Ga\n0.868574 0.842987 0.419865 Ga\n0.343063 0.288863 0.025010 Ga\n0.656937 0.711137 0.974990 Ga\n0.343063 0.025010 0.288863 Ga\n0.656937 0.974990 0.711137 Ga\n0.000000 0.500000 0.500000 Cu\n0.500000 0.303173 0.696827 Cu\n0.500000 0.696827 0.303173 Cu\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Lu",
"Ga",
"Cu"
],
"chemical_system": "Cu-Ga-Lu",
"density": 8.656745264663304,
"density_atomic": 0.05731852321476506,
"volume": 244.24913997773143,
"volume_molar": 10.506447867534586,
"formula_full": "Lu3 Ga8 Cu3",
"formula_reduced": "Lu3Ga8Cu3",
"formula_anonymous": "A3B3C8",
"energy": -56.16713887,
"energy_per_atom": -4.011938490714286,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -56.16713887,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003451,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:16.258000Z",
"spacegroup": 71
},
{
"id": "mp-1216350",
"created_at": "2022-09-04T14:41:19.363551Z",
"structure_string": "Y6 Cu15 P16\n1.0\n4.104368 0.000000 0.000000\n0.000000 7.157429 0.000000\n0.000000 2.358577 19.458173\nY Cu P\n6 15 16\ndirect\n0.500000 0.392113 0.319226 Y\n0.000000 0.893521 0.316681 Y\n0.500000 0.605355 0.682965 Y\n0.000000 0.111391 0.681854 Y\n0.000000 0.999920 0.000207 Y\n0.500000 0.499980 0.000568 Y\n0.000000 0.634267 0.100755 Cu\n0.500000 0.133527 0.100796 Cu\n0.000000 0.365781 0.899173 Cu\n0.500000 0.866302 0.899356 Cu\n0.000000 0.519836 0.429054 Cu\n0.500000 0.029278 0.422694 Cu\n0.000000 0.482811 0.577923 Cu\n0.500000 0.970450 0.571081 Cu\n0.500000 0.240145 0.784122 Cu\n0.000000 0.741452 0.782200 Cu\n0.500000 0.758940 0.217084 Cu\n0.000000 0.260621 0.217497 Cu\n0.000000 0.845397 0.480429 Cu\n0.500000 0.617790 0.517654 Cu\n0.000000 0.186717 0.521402 Cu\n0.500000 0.303810 0.587378 P\n0.000000 0.802482 0.597556 P\n0.500000 0.702895 0.403468 P\n0.000000 0.196159 0.405551 P\n0.500000 0.194238 0.914575 P\n0.000000 0.694628 0.913746 P\n0.500000 0.805219 0.086334 P\n0.000000 0.305432 0.086547 P\n0.000000 0.586800 0.233609 P\n0.500000 0.088834 0.232115 P\n0.000000 0.412216 0.767099 P\n0.500000 0.914101 0.766323 P\n0.500000 0.455674 0.161626 P\n0.000000 0.955736 0.158625 P\n0.500000 0.545945 0.841576 P\n0.000000 0.040946 0.839021 P\n",
"nsites": 37,
"nelements": 3,
"elements": [
"Y",
"Cu",
"P"
],
"chemical_system": "Cu-P-Y",
"density": 5.758274006181996,
"density_atomic": 0.06472861614370307,
"volume": 571.6173495484104,
"volume_molar": 9.303676053617973,
"formula_full": "Y6 Cu15 P16",
"formula_reduced": "Y6Cu15P16",
"formula_anonymous": "A6B15C16",
"energy": -199.5890536,
"energy_per_atom": -5.394298745945946,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -199.5890536,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0011188,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:17.188000Z",
"spacegroup": 6
},
{
"id": "mp-778604",
"created_at": "2022-09-04T14:41:19.364621Z",
"structure_string": "Li24 Bi8 O24\n1.0\n-6.982770 6.982770 3.779265\n6.982770 -6.982770 3.779265\n6.982770 6.982770 -3.779265\nLi Bi O\n24 8 24\ndirect\n0.769795 0.649165 0.034552 Li\n0.290667 0.191556 0.372569 Li\n0.060240 0.843585 0.223024 Li\n0.974285 0.562722 0.132225 Li\n0.812722 0.180497 0.088437 Li\n0.168097 0.040667 0.599110 Li\n0.210314 0.826563 0.464673 Li\n0.488703 0.112299 0.441625 Li\n0.899165 0.364613 0.379370 Li\n0.297078 0.238703 0.876404 Li\n0.076563 0.111890 0.116250 Li\n0.087216 0.810240 0.716655 Li\n0.093585 0.370561 0.283345 Li\n0.995640 0.960314 0.883750 Li\n0.362299 0.420674 0.123596 Li\n0.985243 0.519795 0.620630 Li\n0.670674 0.047078 0.558375 Li\n0.361890 0.745640 0.535327 Li\n0.441556 0.568987 0.400890 Li\n0.092060 0.724285 0.911563 Li\n0.430497 0.842060 0.867775 Li\n0.620561 0.837216 0.776976 Li\n0.818987 0.918097 0.627431 Li\n0.614613 0.735243 0.965448 Li\n0.440063 0.130202 0.120601 Bi\n0.796472 0.612904 0.372063 Bi\n0.674409 0.546472 0.683568 Bi\n0.380202 0.759601 0.190139 Bi\n0.569462 0.190063 0.809861 Bi\n0.862904 0.990840 0.316432 Bi\n0.240840 0.424409 0.627937 Bi\n0.009601 0.319462 0.879399 Bi\n0.285090 0.171199 0.045671 O\n0.792170 0.546174 0.169896 O\n0.163821 0.818537 0.101920 O\n0.124276 0.938831 0.412858 O\n0.503268 0.255157 0.332759 O\n0.068537 0.466618 0.154716 O\n0.961418 0.874276 0.685445 O\n0.952648 0.581648 0.467079 O\n0.796174 0.126278 0.254004 O\n0.420509 0.253268 0.748110 O\n0.735569 0.702648 0.871000 O\n0.421199 0.875528 0.386109 O\n0.489419 0.035090 0.613891 O\n0.831648 0.864569 0.129000 O\n0.505157 0.672399 0.251890 O\n0.872274 0.542170 0.745996 O\n0.114569 0.485569 0.532921 O\n0.188831 0.275973 0.314555 O\n0.311901 0.913821 0.845284 O\n0.922399 0.170509 0.667241 O\n0.525973 0.711418 0.587142 O\n0.716618 0.061901 0.898080 O\n0.376278 0.622274 0.830104 O\n0.125528 0.239419 0.954329 O\n",
"nsites": 56,
"nelements": 3,
"elements": [
"Li",
"Bi",
"O"
],
"chemical_system": "Bi-Li-O",
"density": 5.006693615851912,
"density_atomic": 0.07597403900874289,
"volume": 737.0938906322418,
"volume_molar": 7.926577076291795,
"formula_full": "Li24 Bi8 O24",
"formula_reduced": "Li3BiO3",
"formula_anonymous": "AB3C3",
"energy": -301.32343591,
"energy_per_atom": -5.38077564125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -284.83543591,
"band_gap": 2.5102,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.79e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:27.268000Z",
"spacegroup": 80
},
{
"id": "mp-759565",
"created_at": "2022-09-04T14:41:19.367066Z",
"structure_string": "Li16 Mn12 F40\n1.0\n5.411545 0.000000 0.000000\n0.000000 5.415890 0.000000\n0.000000 0.000000 27.096543\nLi Mn F\n16 12 40\ndirect\n0.014395 0.510383 0.574507 Li\n0.014395 0.989617 0.074507 Li\n0.963210 0.465957 0.720194 Li\n0.963210 0.034043 0.220194 Li\n0.536790 0.965957 0.720194 Li\n0.536790 0.534043 0.220194 Li\n0.485605 0.489617 0.074507 Li\n0.485605 0.010383 0.574507 Li\n0.514395 0.989617 0.425493 Li\n0.514395 0.510383 0.925493 Li\n0.463210 0.465957 0.779806 Li\n0.463210 0.034043 0.279806 Li\n0.036790 0.965957 0.779806 Li\n0.036790 0.534043 0.279806 Li\n0.985605 0.010383 0.925493 Li\n0.985605 0.489617 0.425493 Li\n0.000000 0.500000 0.000000 Mn\n0.000000 0.000000 0.500000 Mn\n0.996379 0.495782 0.851464 Mn\n0.996379 0.004218 0.351464 Mn\n0.503621 0.504218 0.351464 Mn\n0.503621 0.995782 0.851464 Mn\n0.500000 0.500000 0.500000 Mn\n0.500000 0.000000 0.000000 Mn\n0.496379 0.495782 0.648536 Mn\n0.496379 0.004218 0.148536 Mn\n0.003621 0.995782 0.648536 Mn\n0.003621 0.504218 0.148536 Mn\n0.873750 0.098276 0.721369 F\n0.873750 0.401724 0.221369 F\n0.860212 0.393014 0.925661 F\n0.860212 0.106986 0.425661 F\n0.838804 0.334589 0.522796 F\n0.838804 0.165411 0.022796 F\n0.843384 0.159467 0.827089 F\n0.843384 0.340533 0.327089 F\n0.840193 0.332629 0.626106 F\n0.840193 0.167371 0.126106 F\n0.659807 0.667371 0.126106 F\n0.659807 0.832629 0.626106 F\n0.656616 0.659467 0.827089 F\n0.656616 0.840533 0.327089 F\n0.661196 0.834589 0.522796 F\n0.661196 0.665411 0.022796 F\n0.639788 0.606986 0.425661 F\n0.639788 0.893014 0.925661 F\n0.626250 0.598276 0.721369 F\n0.626250 0.901724 0.221369 F\n0.373750 0.098276 0.778631 F\n0.373750 0.401724 0.278631 F\n0.360212 0.106986 0.074339 F\n0.360212 0.393014 0.574339 F\n0.338804 0.334589 0.977204 F\n0.338804 0.165411 0.477204 F\n0.343384 0.159467 0.672911 F\n0.343384 0.340533 0.172911 F\n0.340193 0.167371 0.373894 F\n0.340193 0.332629 0.873894 F\n0.159807 0.667371 0.373894 F\n0.159807 0.832629 0.873894 F\n0.156616 0.659467 0.672911 F\n0.156616 0.840533 0.172911 F\n0.161196 0.834589 0.977204 F\n0.161196 0.665411 0.477204 F\n0.139788 0.893014 0.574339 F\n0.139788 0.606986 0.074339 F\n0.126250 0.598276 0.778631 F\n0.126250 0.901724 0.278631 F\n",
"nsites": 68,
"nelements": 3,
"elements": [
"Li",
"Mn",
"F"
],
"chemical_system": "F-Li-Mn",
"density": 3.1996767949461966,
"density_atomic": 0.08562565699018003,
"volume": 794.1544904910753,
"volume_molar": 7.033103127828436,
"formula_full": "Li16 Mn12 F40",
"formula_reduced": "Li4Mn3F10",
"formula_anonymous": "A3B4C10",
"energy": -422.92058848,
"energy_per_atom": -6.219420418823529,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -384.42458848,
"band_gap": 2.7494,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 60.0081217,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:14.912000Z",
"spacegroup": 61
},
{
"id": "mp-699452",
"created_at": "2022-09-04T14:41:19.369382Z",
"structure_string": "Mo12 H40 Cl28 O18\n1.0\n4.866872 8.714992 0.000000\n-4.866872 8.714992 0.000000\n0.000000 2.555332 19.698332\nMo H Cl O\n12 40 28 18\ndirect\n0.127840 0.397566 0.394608 Mo\n0.602434 0.872160 0.105392 Mo\n0.872160 0.602434 0.605392 Mo\n0.397566 0.127840 0.894608 Mo\n0.775451 0.732631 0.445859 Mo\n0.267369 0.224549 0.054141 Mo\n0.224549 0.267369 0.554141 Mo\n0.732631 0.775451 0.945859 Mo\n0.118706 0.600470 0.493087 Mo\n0.399530 0.881294 0.006913 Mo\n0.881294 0.399530 0.506913 Mo\n0.600470 0.118706 0.993087 Mo\n0.552022 0.323607 0.283231 H\n0.676393 0.447978 0.216769 H\n0.447978 0.676393 0.716769 H\n0.323607 0.552022 0.783231 H\n0.555423 0.164712 0.307570 H\n0.835288 0.444577 0.192430 H\n0.444577 0.835288 0.692430 H\n0.164712 0.555423 0.807570 H\n0.848187 0.177149 0.092019 H\n0.822851 0.151813 0.407981 H\n0.151813 0.822851 0.907981 H\n0.177149 0.848187 0.592019 H\n0.848066 0.249233 0.166971 H\n0.750767 0.151934 0.333029 H\n0.151934 0.750767 0.833029 H\n0.249233 0.848066 0.666971 H\n0.908403 0.044289 0.163313 H\n0.955711 0.091597 0.336687 H\n0.091597 0.955711 0.836687 H\n0.044289 0.908403 0.663313 H\n0.228694 0.636434 0.120454 H\n0.363566 0.771306 0.379546 H\n0.771306 0.363566 0.879546 H\n0.636434 0.228694 0.620454 H\n0.179130 0.537579 0.170335 H\n0.462421 0.820870 0.329665 H\n0.820870 0.462421 0.829665 H\n0.537579 0.179130 0.670335 H\n0.439188 0.616761 0.278273 H\n0.383239 0.560812 0.221727 H\n0.560812 0.383239 0.721727 H\n0.616761 0.439188 0.778273 H\n0.029827 0.804596 0.190366 H\n0.195404 0.970173 0.309634 H\n0.970173 0.195404 0.809634 H\n0.804596 0.029827 0.690366 H\n0.114400 0.151939 0.290551 H\n0.848061 0.885600 0.209449 H\n0.885600 0.848061 0.709449 H\n0.151939 0.114400 0.790551 H\n0.366915 0.360289 0.442579 Cl\n0.639711 0.633085 0.057421 Cl\n0.633085 0.639711 0.557421 Cl\n0.360289 0.366915 0.942579 Cl\n0.056759 0.677743 0.366990 Cl\n0.322257 0.943241 0.133010 Cl\n0.943241 0.322257 0.633010 Cl\n0.677743 0.056759 0.866990 Cl\n0.144451 0.154609 0.458683 Cl\n0.845391 0.855549 0.041317 Cl\n0.855549 0.845391 0.541317 Cl\n0.154609 0.144451 0.958683 Cl\n0.843411 0.475209 0.379887 Cl\n0.524791 0.156589 0.120113 Cl\n0.156589 0.524791 0.620113 Cl\n0.475209 0.843411 0.879887 Cl\n0.255974 0.748664 0.491971 Cl\n0.251336 0.744026 0.008029 Cl\n0.744026 0.251336 0.508029 Cl\n0.748664 0.255974 0.991971 Cl\n0.235017 0.291559 0.283527 Cl\n0.708441 0.764983 0.216473 Cl\n0.764983 0.708441 0.716473 Cl\n0.291559 0.235017 0.783527 Cl\n0.557790 0.947344 0.384963 Cl\n0.052656 0.442210 0.115037 Cl\n0.442210 0.052656 0.615037 Cl\n0.947344 0.557790 0.884963 Cl\n0.621850 0.207831 0.291920 O\n0.792169 0.378150 0.208080 O\n0.378150 0.792169 0.708080 O\n0.207831 0.621850 0.791920 O\n0.850753 0.100967 0.363937 O\n0.899033 0.149247 0.136063 O\n0.149247 0.899033 0.636063 O\n0.100967 0.850753 0.863937 O\n0.383399 0.789806 0.330864 O\n0.210194 0.616601 0.169136 O\n0.616601 0.210194 0.669136 O\n0.789806 0.383399 0.830864 O\n0.471910 0.528090 0.250000 O\n0.528090 0.471910 0.750000 O\n0.093385 0.065528 0.298137 O\n0.934472 0.906615 0.201863 O\n0.906615 0.934472 0.701863 O\n0.065528 0.093385 0.798137 O\n",
"nsites": 98,
"nelements": 4,
"elements": [
"Mo",
"H",
"Cl",
"O"
],
"chemical_system": "Cl-H-Mo-O",
"density": 2.4567941609483186,
"density_atomic": 0.05864752783342329,
"volume": 1670.9996758661275,
"volume_molar": 10.268362508143055,
"formula_full": "Mo12 H40 Cl28 O18",
"formula_reduced": "Mo6H20Cl14O9",
"formula_anonymous": "A6B9C14D20",
"energy": -508.4619077700001,
"energy_per_atom": -5.188386813979593,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -440.47990777,
"band_gap": 2.4349,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0116084,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:18.015000Z",
"spacegroup": 15
},
{
"id": "mp-1183586",
"created_at": "2022-09-04T14:41:19.379839Z",
"structure_string": "Ca1 In1 Pd2\n1.0\n0.000000 3.401416 3.401416\n3.401416 0.000000 3.401416\n3.401416 3.401416 0.000000\nCa In Pd\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Ca\n0.000000 0.000000 0.000000 In\n0.750000 0.750000 0.750000 Pd\n0.250000 0.250000 0.250000 Pd\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Ca",
"In",
"Pd"
],
"chemical_system": "Ca-In-Pd",
"density": 7.758468456727632,
"density_atomic": 0.0508218821595711,
"volume": 78.70625466882073,
"volume_molar": 11.849503607701141,
"formula_full": "Ca1 In1 Pd2",
"formula_reduced": "CaInPd2",
"formula_anonymous": "ABC2",
"energy": -17.74747312,
"energy_per_atom": -4.43686828,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -17.74747312,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0011328,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:19.881000Z",
"spacegroup": 225
},
{
"id": "mp-1222686",
"created_at": "2022-09-04T14:41:19.381622Z",
"structure_string": "Li1 Cu1 Ru2 Rh2 O8\n1.0\n-2.830189 3.131141 4.467422\n2.830189 -3.131141 4.467422\n2.830189 3.131141 -4.467422\nLi Cu Ru Rh O\n1 1 2 2 8\ndirect\n0.379910 0.379910 0.000000 Li\n0.131963 0.631963 0.500000 Cu\n0.750020 0.027241 0.277221 Ru\n0.750020 0.472799 0.722779 Ru\n0.751609 0.998932 0.752677 Rh\n0.246255 0.998932 0.247323 Rh\n0.982797 0.766308 0.216489 O\n0.549818 0.766308 0.783511 O\n0.978388 0.739171 0.760784 O\n0.978388 0.217604 0.239216 O\n0.482014 0.230870 0.251144 O\n0.979727 0.230870 0.748856 O\n0.519545 0.250187 0.730642 O\n0.519545 0.788903 0.269358 O\n",
"nsites": 14,
"nelements": 5,
"elements": [
"Li",
"Cu",
"Ru",
"Rh",
"O"
],
"chemical_system": "Cu-Li-O-Rh-Ru",
"density": 6.359120186994687,
"density_atomic": 0.08840829236378071,
"volume": 158.35618611875313,
"volume_molar": 6.811737450170638,
"formula_full": "Li1 Cu1 Ru2 Rh2 O8",
"formula_reduced": "LiCuRu2(RhO4)2",
"formula_anonymous": "ABC2D2E8",
"energy": -97.10903768,
"energy_per_atom": -6.936359834285715,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -91.61303768,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0295926,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:13.122000Z",
"spacegroup": 44
},
{
"id": "mp-771174",
"created_at": "2022-09-04T14:41:19.382303Z",
"structure_string": "Ba8 B8 O20\n1.0\n4.242013 0.000000 0.000000\n0.000000 11.058346 0.000000\n0.000000 3.719147 12.946315\nBa B O\n8 8 20\ndirect\n0.726631 0.914282 0.662117 Ba\n0.773369 0.914282 0.162117 Ba\n0.244614 0.605245 0.607346 Ba\n0.255386 0.605245 0.107346 Ba\n0.744614 0.394755 0.892654 Ba\n0.755386 0.394755 0.392654 Ba\n0.226631 0.085718 0.837883 Ba\n0.273369 0.085718 0.337883 Ba\n0.660444 0.806718 0.930786 B\n0.839556 0.806718 0.430786 B\n0.311314 0.674759 0.825942 B\n0.188686 0.674759 0.325942 B\n0.811314 0.325241 0.674058 B\n0.688686 0.325241 0.174058 B\n0.160444 0.193282 0.569214 B\n0.339556 0.193282 0.069214 B\n0.704776 0.920812 0.859317 O\n0.795224 0.920812 0.359317 O\n0.480188 0.707380 0.907499 O\n0.731765 0.776686 0.530508 O\n0.241073 0.762280 0.734467 O\n0.019812 0.707380 0.407499 O\n0.768235 0.776686 0.030508 O\n0.258927 0.762280 0.234467 O\n0.241077 0.549495 0.844908 O\n0.741077 0.450505 0.655092 O\n0.258923 0.549495 0.344908 O\n0.758923 0.450505 0.155092 O\n0.741073 0.237720 0.765533 O\n0.231765 0.223314 0.969492 O\n0.980188 0.292620 0.592501 O\n0.758927 0.237720 0.265533 O\n0.268235 0.223314 0.469492 O\n0.519812 0.292620 0.092501 O\n0.204776 0.079188 0.640683 O\n0.295224 0.079188 0.140683 O\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Ba",
"B",
"O"
],
"chemical_system": "B-Ba-O",
"density": 4.115321846463984,
"density_atomic": 0.05927808452003289,
"volume": 607.3070729509467,
"volume_molar": 10.159135216261637,
"formula_full": "Ba8 B8 O20",
"formula_reduced": "Ba2B2O5",
"formula_anonymous": "A2B2C5",
"energy": -280.43310258,
"energy_per_atom": -7.7898084050000005,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -266.69310258,
"band_gap": 3.8166,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0008065,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:14.549000Z",
"spacegroup": 14
},
{
"id": "mp-1173117",
"created_at": "2022-09-04T14:41:19.394009Z",
"structure_string": "Ta1 Re1 Se4\n1.0\n8.572725 0.000000 0.000000\n-4.286362 7.424198 0.000000\n0.000000 0.000000 7.616160\nTa Re Se\n1 1 4\ndirect\n0.333333 0.666667 0.250000 Ta\n0.666667 0.333333 0.750000 Re\n0.333333 0.666667 0.939495 Se\n0.333333 0.666667 0.560505 Se\n0.666667 0.333333 0.045811 Se\n0.666667 0.333333 0.454189 Se\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Ta",
"Re",
"Se"
],
"chemical_system": "Re-Se-Ta",
"density": 2.3397100910546196,
"density_atomic": 0.012377893823267806,
"volume": 484.7351322986207,
"volume_molar": 48.6523866336586,
"formula_full": "Ta1 Re1 Se4",
"formula_reduced": "TaReSe4",
"formula_anonymous": "ABC4",
"energy": -30.98436777,
"energy_per_atom": -5.164061295,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -29.09636777,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.9918906,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:17.272000Z",
"spacegroup": 187
},
{
"id": "mp-1226245",
"created_at": "2022-09-04T14:41:19.395809Z",
"structure_string": "Cr2 Fe2 P4\n1.0\n3.068201 0.000000 0.000000\n0.000000 5.272956 0.000000\n0.000000 0.000000 5.897499\nCr Fe P\n2 2 4\ndirect\n0.500000 0.494640 0.050704 Cr\n0.500000 0.994640 0.949296 Cr\n0.000000 0.505867 0.445315 Fe\n0.000000 0.005867 0.554685 Fe\n0.500000 0.311033 0.676966 P\n0.500000 0.811033 0.323034 P\n0.000000 0.688460 0.809577 P\n0.000000 0.188460 0.190423 P\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Cr",
"Fe",
"P"
],
"chemical_system": "Cr-Fe-P",
"density": 5.9099233931257045,
"density_atomic": 0.08384634901457023,
"volume": 95.41262194505113,
"volume_molar": 7.182352995422037,
"formula_full": "Cr2 Fe2 P4",
"formula_reduced": "CrFeP2",
"formula_anonymous": "ABC2",
"energy": -62.32485518,
"energy_per_atom": -7.7906068975,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -62.32485518,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0022554,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:17.606000Z",
"spacegroup": 26
}
]
}