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=10156",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-energy_above_hull&page=10154",
"results": [
{
"id": "mp-759644",
"created_at": "2022-09-04T14:42:17.937743Z",
"structure_string": "Li6 V6 P16 O58\n1.0\n9.731757 0.000000 0.000000\n4.837633 8.488947 0.000000\n0.084839 0.095028 14.209959\nLi V P O\n6 6 16 58\ndirect\n0.306461 0.916369 0.444382 Li\n0.902775 0.331953 0.940485 Li\n0.916252 0.777205 0.444329 Li\n0.095070 0.672082 0.053350 Li\n0.683475 0.092243 0.558298 Li\n0.998731 0.999075 0.993511 Li\n0.001964 0.431512 0.743237 V\n0.001235 0.560804 0.252390 V\n0.433955 0.001839 0.240126 V\n0.564938 0.995945 0.761533 V\n0.436808 0.566790 0.750021 V\n0.563899 0.434052 0.251432 V\n0.306971 0.773070 0.158417 P\n0.318531 0.913238 0.659654 P\n0.770603 0.313858 0.655887 P\n0.671278 0.658559 0.869606 P\n0.662220 0.671995 0.366771 P\n0.911207 0.313820 0.159552 P\n0.088471 0.222420 0.340961 P\n0.783465 0.912654 0.157727 P\n0.215288 0.086161 0.841296 P\n0.907357 0.774844 0.660213 P\n0.088742 0.683393 0.839153 P\n0.341881 0.329189 0.632557 P\n0.331686 0.338672 0.131642 P\n0.229085 0.685129 0.344126 P\n0.680938 0.086420 0.339506 P\n0.693651 0.225176 0.841322 P\n0.236654 0.767855 0.428907 O\n0.344728 0.743776 0.669980 O\n0.192892 0.007798 0.924798 O\n0.345466 0.909988 0.165082 O\n0.463068 0.614907 0.169994 O\n0.522318 0.665496 0.823082 O\n0.618776 0.473624 0.674830 O\n0.797020 0.206997 0.923075 O\n0.739926 0.345873 0.172149 O\n0.517480 0.821154 0.322166 O\n0.477298 0.906485 0.684983 O\n0.657152 0.528340 0.321574 O\n0.671763 0.656479 0.973973 O\n0.662607 0.675862 0.471017 O\n0.818680 0.507903 0.828877 O\n0.620064 0.917568 0.168574 O\n0.673699 0.810211 0.827935 O\n0.912948 0.344611 0.664002 O\n0.007936 0.201391 0.245670 O\n0.999970 0.234621 0.427546 O\n0.980156 0.242237 0.067109 O\n0.910236 0.472320 0.177304 O\n0.816809 0.668776 0.325614 O\n0.080730 0.261564 0.834790 O\n0.899022 0.621080 0.679307 O\n0.739095 0.920217 0.666013 O\n0.199697 0.010570 0.743994 O\n0.254741 0.989259 0.567693 O\n0.751504 0.001863 0.430195 O\n0.259474 0.079663 0.334687 O\n0.096389 0.378147 0.319864 O\n0.919231 0.737657 0.164739 O\n0.185529 0.337645 0.676313 O\n0.085553 0.528522 0.824218 O\n0.016654 0.766078 0.929121 O\n0.987384 0.765673 0.569422 O\n0.998156 0.793666 0.749326 O\n0.083398 0.658859 0.341666 O\n0.327512 0.189176 0.172974 O\n0.378663 0.082310 0.832576 O\n0.183148 0.490542 0.174221 O\n0.324475 0.347863 0.027519 O\n0.340362 0.331785 0.528357 O\n0.345219 0.472521 0.679182 O\n0.521904 0.093639 0.317451 O\n0.485075 0.178112 0.675485 O\n0.260963 0.650525 0.829488 O\n0.204790 0.792817 0.252134 O\n0.207305 0.787628 0.075759 O\n0.381046 0.525235 0.324998 O\n0.479757 0.333215 0.177594 O\n0.539103 0.384087 0.831893 O\n0.652784 0.089765 0.835412 O\n0.803769 0.991957 0.074165 O\n0.799567 0.989785 0.255066 O\n0.655719 0.255161 0.333495 O\n0.764341 0.232194 0.570493 O\n0.794439 0.203818 0.746770 O\n",
"nsites": 86,
"nelements": 4,
"elements": [
"Li",
"V",
"P",
"O"
],
"chemical_system": "Li-O-P-V",
"density": 2.504901275003671,
"density_atomic": 0.07325892610959928,
"volume": 1173.9183819230354,
"volume_molar": 8.220350856618557,
"formula_full": "Li6 V6 P16 O58",
"formula_reduced": "Li3V3P8O29",
"formula_anonymous": "A3B3C8D29",
"energy": -656.55869899,
"energy_per_atom": -7.634403476627908,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -606.51269899,
"band_gap": 0.9831,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001175,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:42.762000Z",
"spacegroup": 1
},
{
"id": "mp-1111313",
"created_at": "2022-09-04T14:42:17.939490Z",
"structure_string": "Na2 V1 Ag1 F6\n1.0\n6.089317 0.000000 0.000000\n3.044659 5.273503 0.000000\n3.044659 1.757834 4.971906\nNa V Ag F\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Na\n0.750000 0.750000 0.750000 Na\n0.000000 0.000000 0.000000 V\n0.500000 0.500000 0.500000 Ag\n0.225881 0.774119 0.225881 F\n0.774119 0.774119 0.225881 F\n0.774119 0.225881 0.774119 F\n0.774119 0.225881 0.225881 F\n0.225881 0.774119 0.774119 F\n0.225881 0.225881 0.774119 F\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Na",
"V",
"Ag",
"F"
],
"chemical_system": "Ag-F-Na-V",
"density": 3.3154998118780736,
"density_atomic": 0.06263387916306559,
"volume": 159.65800192520845,
"volume_molar": 9.614829610539564,
"formula_full": "Na2 V1 Ag1 F6",
"formula_reduced": "Na2VAgF6",
"formula_anonymous": "ABC2D6",
"energy": -51.28480642,
"energy_per_atom": -5.128480642,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -46.81280642,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0002905,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:42.648000Z",
"spacegroup": 225
},
{
"id": "mp-540033",
"created_at": "2022-09-04T14:42:17.951383Z",
"structure_string": "Li4 Mn4 P8 O28\n1.0\n5.167478 0.000000 0.000000\n0.000000 8.411975 0.000000\n0.000000 6.262863 12.368341\nLi Mn P O\n4 4 8 28\ndirect\n0.003535 0.939538 0.189359 Li\n0.996465 0.939538 0.689359 Li\n0.461059 0.503417 0.582288 Li\n0.538941 0.503417 0.082288 Li\n0.519378 0.234057 0.515018 Mn\n0.480622 0.234057 0.015018 Mn\n0.000326 0.767806 0.974275 Mn\n0.999674 0.767806 0.474275 Mn\n0.483857 0.809377 0.618552 P\n0.035118 0.190041 0.383530 P\n0.022959 0.328252 0.140717 P\n0.516143 0.809377 0.118552 P\n0.964882 0.190041 0.883530 P\n0.509202 0.674601 0.356477 P\n0.490798 0.674601 0.856477 P\n0.977041 0.328252 0.640717 P\n0.692432 0.799533 0.865189 O\n0.920183 0.518464 0.068015 O\n0.368620 0.724379 0.058369 O\n0.079817 0.518464 0.568015 O\n0.443990 0.484113 0.441763 O\n0.010122 0.326971 0.256662 O\n0.066208 0.012398 0.891020 O\n0.321356 0.179895 0.414606 O\n0.865436 0.270417 0.437687 O\n0.393333 0.982957 0.109762 O\n0.307568 0.799533 0.365189 O\n0.808214 0.825216 0.095938 O\n0.191786 0.825216 0.595938 O\n0.311373 0.303051 0.123394 O\n0.208807 0.728616 0.856441 O\n0.933792 0.012398 0.391020 O\n0.688627 0.303051 0.623394 O\n0.791193 0.728616 0.356441 O\n0.606667 0.982957 0.609762 O\n0.468576 0.666198 0.243068 O\n0.989878 0.326971 0.756662 O\n0.556010 0.484113 0.941763 O\n0.631380 0.724379 0.558369 O\n0.134564 0.270417 0.937687 O\n0.151821 0.187079 0.636556 O\n0.531424 0.666198 0.743068 O\n0.678644 0.179895 0.914606 O\n0.848179 0.187079 0.136556 O\n",
"nsites": 44,
"nelements": 4,
"elements": [
"Li",
"Mn",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P",
"density": 2.9134396512252008,
"density_atomic": 0.08183981075034219,
"volume": 537.6356518495007,
"volume_molar": 7.35844902961829,
"formula_full": "Li4 Mn4 P8 O28",
"formula_reduced": "LiMnP2O7",
"formula_anonymous": "ABC2D7",
"energy": -337.60177583,
"energy_per_atom": -7.6727676325,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -311.69377583,
"band_gap": 0.9474,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 15.9992478,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:42.984000Z",
"spacegroup": 7
},
{
"id": "mp-698567",
"created_at": "2022-09-04T14:42:18.051942Z",
"structure_string": "Cr1 Bi14 O24\n1.0\n8.894177 0.000000 0.000000\n-0.097975 8.896870 0.000000\n-4.332277 -4.330158 8.489607\nCr Bi O\n1 14 24\ndirect\n0.008262 0.041060 0.045338 Cr\n0.056177 0.870827 0.335783 Bi\n0.532017 0.945236 0.666795 Bi\n0.662807 0.660968 0.323863 Bi\n0.130619 0.726997 0.671770 Bi\n0.564106 0.784697 0.000859 Bi\n0.278386 0.474506 0.342006 Bi\n0.723238 0.534501 0.667543 Bi\n0.218302 0.559076 0.002083 Bi\n0.870462 0.283649 0.336319 Bi\n0.339674 0.342124 0.675705 Bi\n0.784080 0.438640 0.000201 Bi\n0.472140 0.060505 0.339101 Bi\n0.943851 0.133022 0.668028 Bi\n0.437134 0.214455 0.998876 Bi\n0.895006 0.853239 0.983800 O\n0.669626 0.001538 0.505539 O\n0.458928 0.765753 0.160726 O\n0.762345 0.703586 0.164602 O\n0.997661 0.832336 0.502955 O\n0.379291 0.889671 0.772001 O\n0.115644 0.619061 0.231905 O\n0.501241 0.672116 0.504682 O\n0.396106 0.462011 0.159961 O\n0.693415 0.403614 0.161291 O\n0.171437 0.508896 0.509828 O\n0.827511 0.503069 0.496595 O\n0.304814 0.601979 0.841340 O\n0.596803 0.537417 0.836370 O\n0.878433 0.173643 0.019008 O\n0.503926 0.333994 0.503932 O\n0.882932 0.382878 0.768800 O\n0.621477 0.114523 0.228803 O\n0.133303 0.117986 0.240024 O\n0.997119 0.166657 0.499400 O\n0.235499 0.301592 0.839325 O\n0.536333 0.237534 0.836587 O\n0.333121 0.996858 0.499383 O\n0.124473 0.028487 0.952272 O\n",
"nsites": 39,
"nelements": 3,
"elements": [
"Cr",
"Bi",
"O"
],
"chemical_system": "Bi-Cr-O",
"density": 8.30956703261018,
"density_atomic": 0.05805424854658711,
"volume": 671.7854588834003,
"volume_molar": 10.373298958761612,
"formula_full": "Cr1 Bi14 O24",
"formula_reduced": "Cr(Bi7O12)2",
"formula_anonymous": "AB14C24",
"energy": -248.0883181,
"energy_per_atom": -6.361238925641026,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -229.6013181,
"band_gap": 2.018,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 9.89e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:43.311000Z",
"spacegroup": 1
},
{
"id": "mp-1247132",
"created_at": "2022-09-04T14:42:19.128164Z",
"structure_string": "Ba12 Sc8 N16\n1.0\n6.489516 0.000000 0.000000\n0.000000 11.208666 0.000000\n0.000000 0.000000 10.451119\nBa Sc N\n12 8 16\ndirect\n0.617618 0.155665 0.414656 Ba\n0.882382 0.844335 0.414656 Ba\n0.617618 0.344335 0.085344 Ba\n0.882382 0.655665 0.085344 Ba\n0.382382 0.844335 0.585344 Ba\n0.117618 0.155665 0.585344 Ba\n0.382382 0.655665 0.914656 Ba\n0.117618 0.344335 0.914656 Ba\n0.750000 0.500000 0.410800 Ba\n0.750000 0.000000 0.089200 Ba\n0.250000 0.500000 0.589200 Ba\n0.250000 0.000000 0.910800 Ba\n0.750000 0.500000 0.740670 Sc\n0.750000 0.000000 0.759330 Sc\n0.250000 0.500000 0.259330 Sc\n0.250000 0.000000 0.240670 Sc\n0.661761 0.250000 0.750000 Sc\n0.838239 0.750000 0.750000 Sc\n0.338239 0.750000 0.250000 Sc\n0.161761 0.250000 0.250000 Sc\n0.862256 0.356826 0.631328 N\n0.637744 0.643174 0.631328 N\n0.862256 0.143174 0.868672 N\n0.637744 0.856826 0.868672 N\n0.137744 0.643174 0.368672 N\n0.362256 0.356826 0.368672 N\n0.137744 0.856826 0.131328 N\n0.362256 0.143174 0.131328 N\n0.518268 0.400079 0.838323 N\n0.981732 0.599921 0.838323 N\n0.518268 0.099921 0.661677 N\n0.981732 0.900079 0.661677 N\n0.481732 0.599921 0.161677 N\n0.018268 0.400079 0.161677 N\n0.481732 0.900079 0.338323 N\n0.018268 0.099921 0.338323 N\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Ba",
"Sc",
"N"
],
"chemical_system": "Ba-N-Sc",
"density": 4.874742701564399,
"density_atomic": 0.04735583212784352,
"volume": 760.2020359987149,
"volume_molar": 12.716787963396802,
"formula_full": "Ba12 Sc8 N16",
"formula_reduced": "Ba3Sc2N4",
"formula_anonymous": "A2B3C4",
"energy": -247.5413805,
"energy_per_atom": -6.876149458333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -241.7653805,
"band_gap": 1.6042,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0084269,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:46.244000Z",
"spacegroup": 52
},
{
"id": "mp-754096",
"created_at": "2022-09-04T14:42:19.136835Z",
"structure_string": "Li4 Ti2 Fe2 O8\n1.0\n-2.881956 -1.643346 2.367883\n2.889521 -1.678654 2.352406\n0.059560 7.143540 5.028001\nLi Ti Fe O\n4 2 2 8\ndirect\n0.500000 0.999867 0.247891 Li\n0.499997 0.999935 0.750761 Li\n0.999943 0.000180 0.001708 Li\n0.500089 0.500196 0.503161 Li\n0.499992 0.502359 0.998880 Ti\n0.000914 0.999926 0.498639 Ti\n0.999987 0.499768 0.253293 Fe\n0.999995 0.499911 0.751716 Fe\n0.499938 0.998693 0.999169 O\n0.499563 0.000180 0.499233 O\n0.499970 0.499445 0.227766 O\n0.999886 0.999806 0.268917 O\n0.499984 0.499696 0.769358 O\n0.999914 0.999981 0.729259 O\n0.999910 0.499742 0.999952 O\n0.999917 0.500314 0.500292 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Li",
"Ti",
"Fe",
"O"
],
"chemical_system": "Fe-Li-O-Ti",
"density": 4.144518428539949,
"density_atomic": 0.10995607007243433,
"volume": 145.51265782289136,
"volume_molar": 5.476860673569793,
"formula_full": "Li4 Ti2 Fe2 O8",
"formula_reduced": "Li2TiFeO4",
"formula_anonymous": "ABC2D4",
"energy": -120.39985164,
"energy_per_atom": -7.5249907275,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -110.39185164,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.9501068,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:42.318000Z",
"spacegroup": 131
},
{
"id": "mp-1103177",
"created_at": "2022-09-04T14:42:19.148538Z",
"structure_string": "Fe4 Se8\n1.0\n5.788550 0.000000 0.000000\n0.000000 5.788550 0.000000\n0.000000 0.000000 5.788550\nFe Se\n4 8\ndirect\n0.500000 0.500000 0.000000 Fe\n0.500000 0.000000 0.500000 Fe\n0.000000 0.500000 0.500000 Fe\n0.000000 0.000000 0.000000 Fe\n0.125130 0.874870 0.374870 Se\n0.874870 0.374870 0.125130 Se\n0.374870 0.125130 0.874870 Se\n0.625130 0.625130 0.625130 Se\n0.874870 0.125130 0.625130 Se\n0.125130 0.625130 0.874870 Se\n0.625130 0.874870 0.125130 Se\n0.374870 0.374870 0.374870 Se\n",
"nsites": 12,
"nelements": 2,
"elements": [
"Fe",
"Se"
],
"chemical_system": "Fe-Se",
"density": 7.32042543011768,
"density_atomic": 0.06186882657846737,
"volume": 193.95874568237636,
"volume_molar": 9.733723901102605,
"formula_full": "Fe4 Se8",
"formula_reduced": "FeSe2",
"formula_anonymous": "AB2",
"energy": -69.53599135,
"energy_per_atom": -5.794665945833334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -65.75999135,
"band_gap": 0.0162999999999993,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001422,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:43.946000Z",
"spacegroup": 205
},
{
"id": "mp-1188037",
"created_at": "2022-09-04T14:42:19.148629Z",
"structure_string": "Zr6 Br2\n1.0\n3.090305 -5.352564 0.000000\n3.090305 5.352564 0.000000\n0.000000 0.000000 5.404110\nZr Br\n6 2\ndirect\n0.162078 0.324156 0.250000 Zr\n0.675844 0.837922 0.250000 Zr\n0.162078 0.837922 0.250000 Zr\n0.837922 0.675844 0.750000 Zr\n0.324156 0.162078 0.750000 Zr\n0.837922 0.162078 0.750000 Zr\n0.333333 0.666667 0.750000 Br\n0.666667 0.333333 0.250000 Br\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Zr",
"Br"
],
"chemical_system": "Br-Zr",
"density": 6.5681714691491635,
"density_atomic": 0.04474789367683489,
"volume": 178.77936462831642,
"volume_molar": 13.457931234688582,
"formula_full": "Zr6 Br2",
"formula_reduced": "Zr3Br",
"formula_anonymous": "AB3",
"energy": -53.94439811,
"energy_per_atom": -6.74304976375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -52.87639811,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0124771,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:44.156000Z",
"spacegroup": 194
},
{
"id": "mp-1193025",
"created_at": "2022-09-04T14:42:19.214587Z",
"structure_string": "K4 Zn4 I12 O8\n1.0\n7.742249 0.000000 0.000000\n0.000000 9.792159 0.000000\n0.000000 0.000000 14.498605\nK Zn I O\n4 4 12 8\ndirect\n0.883012 0.466704 0.089305 K\n0.383012 0.033296 0.910695 K\n0.116988 0.966704 0.410695 K\n0.616988 0.533296 0.589305 K\n0.318289 0.463288 0.909907 Zn\n0.818289 0.036712 0.090093 Zn\n0.681711 0.963288 0.590093 Zn\n0.181711 0.536712 0.409907 Zn\n0.347740 0.331814 0.759940 I\n0.847740 0.168186 0.240060 I\n0.652260 0.831814 0.740060 I\n0.152260 0.668186 0.259940 I\n0.395780 0.346478 0.062312 I\n0.895780 0.153522 0.937688 I\n0.604220 0.846478 0.437688 I\n0.104220 0.653522 0.562312 I\n0.166579 0.691481 0.919320 I\n0.666579 0.808519 0.080680 I\n0.833421 0.191481 0.580680 I\n0.333421 0.308519 0.419320 I\n0.716404 0.523608 0.879291 O\n0.216404 0.976392 0.120709 O\n0.283596 0.023608 0.620709 O\n0.783596 0.476392 0.379291 O\n0.783027 0.486108 0.806531 O\n0.283027 0.013892 0.193469 O\n0.216973 0.986108 0.693469 O\n0.716973 0.513892 0.306531 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"K",
"Zn",
"I",
"O"
],
"chemical_system": "I-K-O-Zn",
"density": 3.125447281636204,
"density_atomic": 0.0254733593327404,
"volume": 1099.1875721712197,
"volume_molar": 23.64093671877766,
"formula_full": "K4 Zn4 I12 O8",
"formula_reduced": "KZnI3O2",
"formula_anonymous": "ABC2D3",
"energy": -86.72458424999999,
"energy_per_atom": -3.0973065803571425,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -85.43658425,
"band_gap": 0.8614999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0084858,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:44.493000Z",
"spacegroup": 19
},
{
"id": "mp-1208535",
"created_at": "2022-09-04T14:42:17.958719Z",
"structure_string": "Tb4 Ga18 Ir6\n1.0\n3.803386 -6.583409 0.000000\n3.803386 6.583409 0.000000\n0.000000 0.000000 9.516334\nTb Ga Ir\n4 18 6\ndirect\n0.997099 0.667865 0.250000 Tb\n0.002901 0.332135 0.750000 Tb\n0.667865 0.997099 0.250000 Tb\n0.332135 0.002901 0.750000 Tb\n0.127022 0.127022 0.250000 Ga\n0.872978 0.872978 0.750000 Ga\n0.999403 0.333789 0.079833 Ga\n0.000597 0.666211 0.920167 Ga\n0.000597 0.666211 0.579833 Ga\n0.333789 0.999403 0.420167 Ga\n0.999403 0.333789 0.420167 Ga\n0.666211 0.000597 0.579833 Ga\n0.666211 0.000597 0.920167 Ga\n0.333789 0.999403 0.079833 Ga\n0.332944 0.332944 0.563363 Ga\n0.667056 0.667056 0.436637 Ga\n0.667056 0.667056 0.063363 Ga\n0.332944 0.332944 0.936637 Ga\n0.338698 0.545561 0.250000 Ga\n0.661302 0.454439 0.750000 Ga\n0.545561 0.338698 0.250000 Ga\n0.454439 0.661302 0.750000 Ga\n0.671427 0.328573 0.000000 Ir\n0.328573 0.671427 0.000000 Ir\n0.328573 0.671427 0.500000 Ir\n0.671427 0.328573 0.500000 Ir\n0.000000 0.000000 0.000000 Ir\n0.000000 0.000000 0.500000 Ir\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Tb",
"Ga",
"Ir"
],
"chemical_system": "Ga-Ir-Tb",
"density": 10.606578625257752,
"density_atomic": 0.05875395671492304,
"volume": 476.56364891061406,
"volume_molar": 10.249762052996209,
"formula_full": "Tb4 Ga18 Ir6",
"formula_reduced": "Tb2(Ga3Ir)3",
"formula_anonymous": "A2B3C9",
"energy": -145.06812276,
"energy_per_atom": -5.181004384285714,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -145.06812276,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003071,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:45.849000Z",
"spacegroup": 63
},
{
"id": "mp-1219904",
"created_at": "2022-09-04T14:42:17.967774Z",
"structure_string": "Pr3 Dy1 Fe34\n1.0\n4.270482 2.474419 4.170762\n-4.270482 2.474419 4.170762\n0.000000 -9.853291 8.315277\nPr Dy Fe\n3 1 34\ndirect\n0.659560 0.659560 0.829410 Pr\n0.341679 0.341679 0.170938 Pr\n0.340215 0.340215 0.670454 Pr\n0.660852 0.660852 0.330329 Dy\n0.288546 0.711274 0.000795 Fe\n0.293125 0.708321 0.498500 Fe\n0.708883 0.998885 0.146952 Fe\n0.710691 0.000996 0.643885 Fe\n0.997972 0.292282 0.354236 Fe\n0.999122 0.289215 0.855456 Fe\n0.292282 0.997972 0.354236 Fe\n0.289215 0.999122 0.855456 Fe\n0.998885 0.708883 0.146952 Fe\n0.000996 0.710691 0.643885 Fe\n0.711274 0.288546 0.000795 Fe\n0.708321 0.293125 0.498500 Fe\n0.903087 0.903087 0.450868 Fe\n0.904060 0.904060 0.952119 Fe\n0.095417 0.095417 0.048873 Fe\n0.095715 0.095715 0.547215 Fe\n0.998924 0.998924 0.250683 Fe\n0.999950 0.999950 0.749725 Fe\n0.999241 0.500842 0.498835 Fe\n0.999808 0.500020 0.000705 Fe\n0.500020 0.999808 0.000705 Fe\n0.500842 0.999241 0.498835 Fe\n0.343628 0.343628 0.421809 Fe\n0.341030 0.341030 0.922764 Fe\n0.343587 0.843963 0.172053 Fe\n0.341285 0.845376 0.669736 Fe\n0.843963 0.343587 0.172053 Fe\n0.845376 0.341285 0.669736 Fe\n0.658655 0.658655 0.079225 Fe\n0.658062 0.658062 0.575438 Fe\n0.658119 0.154471 0.329163 Fe\n0.658447 0.154695 0.829759 Fe\n0.154471 0.658119 0.329163 Fe\n0.154695 0.658447 0.829759 Fe\n",
"nsites": 38,
"nelements": 3,
"elements": [
"Pr",
"Dy",
"Fe"
],
"chemical_system": "Dy-Fe-Pr",
"density": 7.83074522745225,
"density_atomic": 0.07214300501163162,
"volume": 526.7315936433928,
"volume_molar": 8.347504735946401,
"formula_full": "Pr3 Dy1 Fe34",
"formula_reduced": "Pr3DyFe34",
"formula_anonymous": "AB3C34",
"energy": -305.3511127,
"energy_per_atom": -8.03555559736842,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -305.3511127,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 79.2800393,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:42.548000Z",
"spacegroup": 8
},
{
"id": "mp-1522205",
"created_at": "2022-09-04T14:42:17.972741Z",
"structure_string": "K1 Sm1 Ni4 O12\n1.0\n0.000000 3.811703 3.852002\n0.000000 -3.811703 3.852002\n7.634810 0.000000 0.000000\nK Sm Ni O\n1 1 4 12\ndirect\n0.009602 0.009602 -0.000000 K\n0.487504 0.487504 0.500000 Sm\n0.501774 0.996931 0.753279 Ni\n0.501774 0.996931 0.246721 Ni\n0.996931 0.501774 0.246721 Ni\n0.996931 0.501774 0.753279 Ni\n0.738071 0.260771 0.728442 O\n0.260771 0.738071 0.728442 O\n0.260771 0.738071 0.271558 O\n0.738071 0.260771 0.271558 O\n0.724191 0.724191 0.715311 O\n0.272632 0.272632 0.745374 O\n0.272632 0.272632 0.254626 O\n0.724191 0.724191 0.284689 O\n0.517456 0.986213 -0.000000 O\n0.485609 0.026974 0.500000 O\n0.986213 0.517456 -0.000000 O\n0.026974 0.485609 0.500000 O\n",
"nsites": 18,
"nelements": 4,
"elements": [
"K",
"Sm",
"Ni",
"O"
],
"chemical_system": "K-Ni-O-Sm",
"density": 4.564092233643219,
"density_atomic": 0.08028579605429202,
"volume": 224.19905991624944,
"volume_molar": 7.500879428196267,
"formula_full": "K1 Sm1 Ni4 O12",
"formula_reduced": "KSm(NiO3)4",
"formula_anonymous": "ABC4D12",
"energy": -103.0638652,
"energy_per_atom": -5.725770288888889,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -84.6558652,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.385545,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:42.094000Z",
"spacegroup": 38
}
]
}