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=updated_at&page=1717",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=updated_at&page=1715",
"results": [
{
"id": "mp-754039",
"created_at": "2022-09-04T14:40:19.364319Z",
"structure_string": "Y2 V2 O7\n1.0\n4.770167 3.360007 0.000000\n-4.770167 3.360007 0.000000\n0.000000 0.972487 5.152082\nY V O\n2 2 7\ndirect\n0.687972 0.312028 0.500000 Y\n0.312028 0.687972 0.500000 Y\n0.756726 0.756726 0.901123 V\n0.243274 0.243274 0.098877 V\n0.932198 0.609574 0.707244 O\n0.609574 0.932198 0.707244 O\n0.580836 0.580836 0.221074 O\n0.419164 0.419164 0.778926 O\n0.000000 0.000000 0.000000 O\n0.390426 0.067802 0.292756 O\n0.067802 0.390426 0.292756 O\n",
"nsites": 11,
"nelements": 3,
"elements": [
"Y",
"V",
"O"
],
"chemical_system": "O-V-Y",
"density": 3.93827109342696,
"density_atomic": 0.06660489639712354,
"volume": 165.1530232013852,
"volume_molar": 9.041588660529886,
"formula_full": "Y2 V2 O7",
"formula_reduced": "Y2V2O7",
"formula_anonymous": "A2B2C7",
"energy": -100.34831831,
"energy_per_atom": -9.122574391818182,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -92.13931830999998,
"band_gap": 0.4868999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9999015,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:52.427000Z",
"spacegroup": 12
},
{
"id": "mp-752958",
"created_at": "2022-09-04T14:40:24.741992Z",
"structure_string": "V4 O4 F4\n1.0\n3.879363 -3.161417 -0.000319\n0.006113 -3.153532 6.273510\n-3.867133 -3.146473 -0.000315\nV O F\n4 4 4\ndirect\n0.424068 0.151939 0.174071 V\n0.075928 0.848069 0.325926 V\n0.924100 0.151876 0.674099 V\n0.575898 0.848131 0.825899 V\n0.783759 0.932439 0.533748 O\n0.283756 0.932439 0.033760 O\n0.716241 0.067557 0.966252 O\n0.216244 0.067557 0.466240 O\n0.073716 0.352766 0.823737 F\n0.573748 0.352767 0.323748 F\n0.426287 0.647231 0.676266 F\n0.926255 0.647230 0.176256 F\n",
"nsites": 12,
"nelements": 3,
"elements": [
"V",
"O",
"F"
],
"chemical_system": "F-O-V",
"density": 3.724007857374256,
"density_atomic": 0.07828722836166965,
"volume": 153.28170700542185,
"volume_molar": 7.692366795997737,
"formula_full": "V4 O4 F4",
"formula_reduced": "VOF",
"formula_anonymous": "ABC",
"energy": -97.73041865,
"energy_per_atom": -8.144201554166667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -86.33441865,
"band_gap": 1.5002000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.1e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:52.427000Z",
"spacegroup": 59
},
{
"id": "mp-27376",
"created_at": "2022-09-04T14:40:13.983251Z",
"structure_string": "Rb6 Si10 O23\n1.0\n4.737433 -8.284982 0.000000\n4.737433 8.284982 0.000000\n0.000000 0.000000 8.190737\nRb Si O\n6 10 23\ndirect\n0.228275 0.989736 0.500000 Rb\n0.989736 0.228275 0.500000 Rb\n0.241589 0.999614 0.000000 Rb\n0.999614 0.241589 0.000000 Rb\n0.749679 0.749679 0.500000 Rb\n0.755903 0.755903 0.000000 Rb\n0.310893 0.654760 0.688600 Si\n0.654760 0.310893 0.311400 Si\n0.310893 0.654760 0.311400 Si\n0.654760 0.310893 0.688600 Si\n0.589631 0.980594 0.809192 Si\n0.980594 0.589631 0.190808 Si\n0.589631 0.980594 0.190808 Si\n0.980594 0.589631 0.809192 Si\n0.398412 0.398412 0.198530 Si\n0.398412 0.398412 0.801470 Si\n0.579810 0.150628 0.804827 O\n0.150628 0.579810 0.195173 O\n0.579810 0.150628 0.195173 O\n0.150628 0.579810 0.804827 O\n0.423408 0.851710 0.703655 O\n0.851710 0.423408 0.296345 O\n0.423408 0.851710 0.296345 O\n0.851710 0.423408 0.703655 O\n0.755840 0.998339 0.750082 O\n0.998339 0.755840 0.249918 O\n0.755840 0.998339 0.249918 O\n0.998339 0.755840 0.750082 O\n0.419991 0.573118 0.732581 O\n0.573118 0.419991 0.267419 O\n0.419991 0.573118 0.267419 O\n0.573118 0.419991 0.732581 O\n0.427621 0.427621 0.000000 O\n0.915730 0.539635 0.000000 O\n0.539635 0.915730 0.000000 O\n0.610431 0.244808 0.500000 O\n0.244808 0.610431 0.500000 O\n0.236956 0.236956 0.751736 O\n0.236956 0.236956 0.248264 O\n",
"nsites": 39,
"nelements": 3,
"elements": [
"Rb",
"Si",
"O"
],
"chemical_system": "O-Rb-Si",
"density": 3.0001019932164685,
"density_atomic": 0.060656448738881236,
"volume": 642.9654358416257,
"volume_molar": 9.928277842187228,
"formula_full": "Rb6 Si10 O23",
"formula_reduced": "Rb6Si10O23",
"formula_anonymous": "A6B10C23",
"energy": -291.66283549,
"energy_per_atom": -7.478534243333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -275.86183549,
"band_gap": 4.3121,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0014147,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:52.427000Z",
"spacegroup": 38
},
{
"id": "mp-562387",
"created_at": "2022-09-04T14:40:00.119022Z",
"structure_string": "Li12 Tb4 O14\n1.0\n6.270731 0.000000 0.000000\n0.000000 5.615904 0.000000\n0.000000 3.622764 10.227886\nLi Tb O\n12 4 14\ndirect\n0.009154 0.155523 0.385210 Li\n0.743638 0.221223 0.634221 Li\n0.509154 0.844477 0.114790 Li\n0.210183 0.197947 0.149550 Li\n0.756362 0.221223 0.134221 Li\n0.256362 0.778777 0.365779 Li\n0.710183 0.802053 0.350450 Li\n0.289817 0.197947 0.649550 Li\n0.789817 0.802053 0.850450 Li\n0.990846 0.844477 0.614790 Li\n0.243638 0.778777 0.865779 Li\n0.490846 0.155523 0.885210 Li\n0.987809 0.724422 0.133409 Tb\n0.487809 0.275578 0.366591 Tb\n0.512191 0.724422 0.633409 Tb\n0.012191 0.275578 0.866591 Tb\n0.247256 0.976912 0.005128 O\n0.747256 0.023088 0.494872 O\n0.318426 0.454555 0.786091 O\n0.818426 0.545445 0.713909 O\n0.518947 0.970805 0.758455 O\n0.752744 0.023088 0.994872 O\n0.981053 0.970805 0.258455 O\n0.681574 0.545445 0.213909 O\n0.481053 0.029195 0.241545 O\n0.000000 0.500000 0.000000 O\n0.252744 0.976912 0.505128 O\n0.181574 0.454555 0.286091 O\n0.018947 0.029195 0.741545 O\n0.500000 0.500000 0.500000 O\n",
"nsites": 30,
"nelements": 3,
"elements": [
"Li",
"Tb",
"O"
],
"chemical_system": "Li-O-Tb",
"density": 4.347405566037774,
"density_atomic": 0.08329089519515506,
"volume": 360.18342616811094,
"volume_molar": 7.230250972678104,
"formula_full": "Li12 Tb4 O14",
"formula_reduced": "Li6Tb2O7",
"formula_anonymous": "A2B6C7",
"energy": -185.83471213,
"energy_per_atom": -6.194490404333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -176.21671213,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0001706,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:52.427000Z",
"spacegroup": 14
},
{
"id": "mp-1021709",
"created_at": "2022-09-04T14:40:22.365630Z",
"structure_string": "Mg12 V2 Sn2\n1.0\n5.088289 0.000000 0.000000\n0.000000 6.090275 0.000000\n0.000000 0.000000 11.051760\nMg V Sn\n12 2 2\ndirect\n0.500000 0.249197 0.417301 Mg\n0.500000 0.750803 0.417301 Mg\n0.000000 0.760137 0.083202 Mg\n0.000000 0.239863 0.083202 Mg\n0.000000 0.000000 0.328038 Mg\n0.000000 0.500000 0.335619 Mg\n0.500000 0.749197 0.917301 Mg\n0.500000 0.250803 0.917301 Mg\n0.000000 0.260137 0.583202 Mg\n0.000000 0.739863 0.583202 Mg\n0.000000 0.500000 0.828038 Mg\n0.000000 0.000000 0.835619 Mg\n0.500000 0.000000 0.167701 V\n0.500000 0.500000 0.667701 V\n0.500000 0.500000 0.167632 Sn\n0.500000 0.000000 0.667632 Sn\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Mg",
"V",
"Sn"
],
"chemical_system": "Mg-Sn-V",
"density": 3.059235229023624,
"density_atomic": 0.0467175290430602,
"volume": 342.4838669282482,
"volume_molar": 12.890537841693872,
"formula_full": "Mg12 V2 Sn2",
"formula_reduced": "Mg6VSn",
"formula_anonymous": "ABC6",
"energy": -44.00710712,
"energy_per_atom": -2.750444195,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -44.00710712,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.9452186,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:52.429000Z",
"spacegroup": 38
},
{
"id": "mp-1097531",
"created_at": "2022-09-04T14:40:23.285674Z",
"structure_string": "Be1 Cr1 Pt2\n1.0\n-4.386439 5.041151 7.131183\n4.386439 -5.041151 7.131183\n4.386439 5.041151 -7.131183\nBe Cr Pt\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Be\n0.000000 0.500000 0.500000 Cr\n0.000000 0.238407 0.238407 Pt\n0.000000 0.761593 0.761593 Pt\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Be",
"Cr",
"Pt"
],
"chemical_system": "Be-Cr-Pt",
"density": 1.1877689971999006,
"density_atomic": 0.006341567479802708,
"volume": 630.7588798415567,
"volume_molar": 94.96296900064452,
"formula_full": "Be1 Cr1 Pt2",
"formula_reduced": "BeCrPt2",
"formula_anonymous": "ABC2",
"energy": -16.6328521,
"energy_per_atom": -4.158213025,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -16.6328521,
"band_gap": 0.2202000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9998923,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:52.430000Z",
"spacegroup": 71
},
{
"id": "mp-849772",
"created_at": "2022-09-04T14:40:01.995449Z",
"structure_string": "Li1 Ti3 Nb1 Cu3 O12\n1.0\n6.452531 0.000000 0.000000\n-2.140224 6.115054 0.000000\n-2.164087 -3.049177 5.343142\nLi Ti Nb Cu O\n1 3 1 3 12\ndirect\n0.954181 0.913545 0.875966 Li\n0.482167 0.482839 0.475970 Ti\n0.003569 0.992387 0.481130 Ti\n0.986849 0.486490 0.981651 Ti\n0.503740 0.000801 0.994725 Nb\n0.499202 0.497788 0.996431 Cu\n0.503604 0.998286 0.500797 Cu\n0.998015 0.502848 0.500484 Cu\n0.179004 0.310940 0.489597 O\n0.521882 0.820995 0.695662 O\n0.131799 0.821862 0.312449 O\n0.309404 0.488587 0.180012 O\n0.691829 0.867975 0.179192 O\n0.172308 0.696443 0.871480 O\n0.821601 0.313435 0.131516 O\n0.696554 0.516120 0.820881 O\n0.301042 0.125547 0.818906 O\n0.875370 0.179721 0.698569 O\n0.489211 0.178793 0.311597 O\n0.817669 0.693594 0.510985 O\n",
"nsites": 20,
"nelements": 5,
"elements": [
"Li",
"Ti",
"Nb",
"Cu",
"O"
],
"chemical_system": "Cu-Li-Nb-O-Ti",
"density": 4.9311844416643185,
"density_atomic": 0.0948643167833402,
"volume": 210.8274288811654,
"volume_molar": 6.348162263956337,
"formula_full": "Li1 Ti3 Nb1 Cu3 O12",
"formula_reduced": "LiTi3Nb(CuO4)3",
"formula_anonymous": "ABC3D3E12",
"energy": -157.42355947,
"energy_per_atom": -7.871177973499999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -149.17955947,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.0009595,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:52.432000Z",
"spacegroup": 1
},
{
"id": "mp-1227853",
"created_at": "2022-09-04T14:40:17.281252Z",
"structure_string": "Ba4 Ti24 O44\n1.0\n5.051467 -5.860484 0.000000\n5.051467 5.860484 0.000000\n0.000000 0.000000 14.298151\nBa Ti O\n4 24 44\ndirect\n0.580797 0.580797 0.422400 Ba\n0.903570 0.903570 0.593707 Ba\n0.419203 0.419203 0.922400 Ba\n0.096430 0.096430 0.093707 Ba\n0.304841 0.054538 0.322614 Ti\n0.452113 0.201239 0.680105 Ti\n0.945462 0.695159 0.822614 Ti\n0.798761 0.547887 0.180105 Ti\n0.201239 0.452113 0.680105 Ti\n0.054538 0.304841 0.322614 Ti\n0.547887 0.798761 0.180105 Ti\n0.695159 0.945462 0.822614 Ti\n0.506534 0.002359 0.495619 Ti\n0.997641 0.493466 0.995619 Ti\n0.002359 0.506534 0.495619 Ti\n0.493466 0.997641 0.995619 Ti\n0.174883 0.679423 0.346033 Ti\n0.810595 0.341535 0.646345 Ti\n0.320577 0.825117 0.846033 Ti\n0.658465 0.189405 0.146345 Ti\n0.341535 0.810595 0.646345 Ti\n0.679423 0.174883 0.346033 Ti\n0.189405 0.658465 0.146345 Ti\n0.825117 0.320577 0.846033 Ti\n0.242074 0.242074 0.494403 Ti\n0.757926 0.757926 0.994403 Ti\n0.920339 0.920339 0.336678 Ti\n0.079661 0.079661 0.836678 Ti\n0.129020 0.874680 0.255585 O\n0.629466 0.343242 0.747076 O\n0.125320 0.870980 0.755585 O\n0.656758 0.370534 0.247076 O\n0.343242 0.629466 0.747076 O\n0.874680 0.129020 0.255585 O\n0.370534 0.656758 0.247076 O\n0.870980 0.125320 0.755585 O\n0.346848 0.854977 0.409012 O\n0.647566 0.156950 0.590364 O\n0.145023 0.653152 0.909012 O\n0.843050 0.352434 0.090364 O\n0.156950 0.647566 0.590364 O\n0.854977 0.346848 0.409012 O\n0.352434 0.843050 0.090364 O\n0.653152 0.145023 0.909012 O\n0.463091 0.217426 0.418201 O\n0.293736 0.029847 0.582690 O\n0.782574 0.536909 0.918201 O\n0.970153 0.706264 0.082690 O\n0.029847 0.293736 0.582690 O\n0.217426 0.463091 0.418201 O\n0.706264 0.970153 0.082690 O\n0.536909 0.782574 0.918201 O\n0.750853 0.750853 0.255837 O\n0.761517 0.761517 0.753269 O\n0.249147 0.249147 0.755837 O\n0.238483 0.238483 0.253269 O\n0.530204 0.793221 0.573561 O\n0.717884 0.964327 0.420140 O\n0.206779 0.469796 0.073561 O\n0.035673 0.282116 0.920140 O\n0.964327 0.717884 0.420140 O\n0.793221 0.530204 0.573561 O\n0.282116 0.035673 0.920140 O\n0.469796 0.206779 0.073561 O\n0.085345 0.085345 0.409831 O\n0.379825 0.379825 0.597381 O\n0.914655 0.914655 0.909831 O\n0.620175 0.620175 0.097381 O\n0.525164 0.027135 0.247803 O\n0.474836 0.972865 0.747803 O\n0.972865 0.474836 0.747803 O\n0.027135 0.525164 0.247803 O\n",
"nsites": 72,
"nelements": 3,
"elements": [
"Ba",
"Ti",
"O"
],
"chemical_system": "Ba-O-Ti",
"density": 4.711697722919562,
"density_atomic": 0.08504947100797182,
"volume": 846.5661120132227,
"volume_molar": 7.080750401652158,
"formula_full": "Ba4 Ti24 O44",
"formula_reduced": "BaTi6O11",
"formula_anonymous": "AB6C11",
"energy": -659.87636872,
"energy_per_atom": -9.164949565555554,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -629.64836872,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0011052,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:52.432000Z",
"spacegroup": 36
},
{
"id": "mp-1210008",
"created_at": "2022-09-04T14:40:23.689101Z",
"structure_string": "Pr8 Mo12 O48\n1.0\n10.738894 0.000000 0.000000\n0.000000 10.768471 0.000000\n0.000000 0.000000 11.071157\nPr Mo O\n8 12 48\ndirect\n0.007392 0.189031 0.474576 Pr\n0.992608 0.810969 0.474576 Pr\n0.507392 0.310969 0.474576 Pr\n0.492608 0.689031 0.474576 Pr\n0.310518 0.004998 0.999771 Pr\n0.689482 0.995002 0.999771 Pr\n0.810518 0.495002 0.999771 Pr\n0.189482 0.504998 0.999771 Pr\n0.496620 0.293107 0.094657 Mo\n0.503380 0.706893 0.094657 Mo\n0.996620 0.206893 0.094657 Mo\n0.003380 0.793107 0.094657 Mo\n0.293939 0.011468 0.380162 Mo\n0.706061 0.988532 0.380162 Mo\n0.793939 0.488532 0.380162 Mo\n0.206061 0.511468 0.380162 Mo\n0.257376 0.256689 0.737498 Mo\n0.742624 0.743311 0.737498 Mo\n0.757376 0.243311 0.737498 Mo\n0.242624 0.756689 0.737498 Mo\n0.006329 0.370001 0.048236 O\n0.993671 0.629999 0.048236 O\n0.506329 0.129999 0.048236 O\n0.493671 0.870001 0.048236 O\n0.307094 0.010950 0.220404 O\n0.692906 0.989050 0.220404 O\n0.807094 0.489050 0.220404 O\n0.192906 0.510950 0.220404 O\n0.183124 0.372160 0.829232 O\n0.816876 0.627840 0.829232 O\n0.683124 0.127840 0.829232 O\n0.316876 0.872160 0.829232 O\n0.115862 0.388019 0.443300 O\n0.884138 0.611981 0.443300 O\n0.615862 0.111981 0.443300 O\n0.384138 0.888019 0.443300 O\n0.342328 0.161598 0.430964 O\n0.657672 0.838402 0.430964 O\n0.842328 0.338402 0.430964 O\n0.157672 0.661598 0.430964 O\n0.373923 0.328460 0.645205 O\n0.626077 0.671540 0.645205 O\n0.873923 0.171540 0.645205 O\n0.126077 0.828460 0.645205 O\n0.369363 0.493984 0.425429 O\n0.630637 0.506016 0.425429 O\n0.869363 0.006016 0.425429 O\n0.130637 0.993984 0.425429 O\n0.114079 0.117888 0.019732 O\n0.885921 0.882112 0.019732 O\n0.614079 0.382112 0.019732 O\n0.385921 0.617888 0.019732 O\n0.146402 0.181532 0.641059 O\n0.853598 0.818468 0.641059 O\n0.646402 0.318468 0.641059 O\n0.353598 0.681532 0.641059 O\n0.329292 0.144417 0.834242 O\n0.670708 0.855583 0.834242 O\n0.829292 0.355583 0.834242 O\n0.170708 0.644417 0.834242 O\n0.343387 0.344286 0.056635 O\n0.656613 0.655714 0.056635 O\n0.843387 0.155714 0.056635 O\n0.156613 0.844286 0.056635 O\n0.020075 0.194779 0.253236 O\n0.979924 0.805221 0.253236 O\n0.520076 0.305221 0.253236 O\n0.479925 0.694779 0.253236 O\n",
"nsites": 68,
"nelements": 3,
"elements": [
"Pr",
"Mo",
"O"
],
"chemical_system": "Mo-O-Pr",
"density": 3.9513494504719606,
"density_atomic": 0.05311318004752434,
"volume": 1280.2848547037722,
"volume_molar": 11.338317070473918,
"formula_full": "Pr8 Mo12 O48",
"formula_reduced": "Pr2(MoO4)3",
"formula_anonymous": "A2B3C12",
"energy": -584.66237028,
"energy_per_atom": -8.597976033529411,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -513.26237028,
"band_gap": 3.7771,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.000114,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:52.433000Z",
"spacegroup": 32
},
{
"id": "mp-1223610",
"created_at": "2022-09-04T14:40:10.803146Z",
"structure_string": "K1 Ga1 Fe1 C6 N6\n1.0\n0.000000 5.087211 5.087211\n5.087211 0.000000 5.087211\n5.087211 5.087211 0.000000\nK Ga Fe C N\n1 1 1 6 6\ndirect\n0.750000 0.750000 0.750000 K\n0.500000 0.500000 0.500000 Ga\n0.000000 0.000000 0.000000 Fe\n0.815621 0.815621 0.184379 C\n0.184379 0.815621 0.184379 C\n0.815621 0.184379 0.184379 C\n0.184379 0.184379 0.815621 C\n0.815621 0.184379 0.815621 C\n0.184379 0.815621 0.815621 C\n0.700014 0.700014 0.299986 N\n0.299986 0.700014 0.299986 N\n0.700014 0.299986 0.299986 N\n0.299986 0.299986 0.700014 N\n0.700014 0.299986 0.700014 N\n0.299986 0.700014 0.700014 N\n",
"nsites": 15,
"nelements": 5,
"elements": [
"K",
"Ga",
"Fe",
"C",
"N"
],
"chemical_system": "C-Fe-Ga-K-N",
"density": 2.0229005875772206,
"density_atomic": 0.056966824367468576,
"volume": 263.3111493672427,
"volume_molar": 10.571312034446136,
"formula_full": "K1 Ga1 Fe1 C6 N6",
"formula_reduced": "KGaFe(CN)6",
"formula_anonymous": "ABCD6E6",
"energy": -120.01541777,
"energy_per_atom": -8.001027851333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -117.84941777,
"band_gap": 4.1172,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0016945,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:52.440000Z",
"spacegroup": 216
},
{
"id": "mp-1042458",
"created_at": "2022-09-04T14:40:14.083072Z",
"structure_string": "Y2 Ta2 W4 O16\n1.0\n5.842500 0.000000 0.000000\n0.000000 5.473660 0.000000\n0.000000 5.158655 9.694393\nY Ta W O\n2 2 4 16\ndirect\n0.664669 0.500000 0.750000 Y\n0.335331 0.500000 0.250000 Y\n0.337736 0.000000 0.750000 Ta\n0.662264 0.000000 0.250000 Ta\n0.151309 0.755446 0.499777 W\n0.151309 0.244554 0.000223 W\n0.848691 0.244554 0.500223 W\n0.848691 0.755446 0.999777 W\n0.358255 0.203655 0.859421 O\n0.358255 0.796345 0.640579 O\n0.641745 0.796345 0.140579 O\n0.641745 0.203655 0.359421 O\n0.886670 0.706493 0.381402 O\n0.886670 0.293507 0.118598 O\n0.113330 0.293507 0.618598 O\n0.113330 0.706493 0.881402 O\n0.597728 0.750293 0.866547 O\n0.597728 0.249707 0.633453 O\n0.402272 0.249707 0.133453 O\n0.402272 0.750293 0.366547 O\n0.886849 0.185506 0.897283 O\n0.113151 0.814494 0.102717 O\n0.886849 0.814494 0.602717 O\n0.113151 0.185506 0.397283 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Y",
"Ta",
"W",
"O"
],
"chemical_system": "O-Ta-W-Y",
"density": 8.200560571756673,
"density_atomic": 0.07741303272406619,
"volume": 310.02531686811017,
"volume_molar": 7.779233738930674,
"formula_full": "Y2 Ta2 W4 O16",
"formula_reduced": "YTa(WO4)2",
"formula_anonymous": "ABC2D8",
"energy": -234.58544726,
"energy_per_atom": -9.774393635833333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -205.84144726,
"band_gap": 1.9435,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0002105,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:52.440000Z",
"spacegroup": 13
},
{
"id": "mp-862719",
"created_at": "2022-09-04T14:40:19.582896Z",
"structure_string": "Li1 Y2 Os1\n1.0\n0.000000 3.479420 3.479420\n3.479420 0.000000 3.479420\n3.479420 3.479420 0.000000\nLi Y Os\n1 2 1\ndirect\n0.500000 0.500000 0.500000 Li\n0.250000 0.250000 0.250000 Y\n0.750000 0.750000 0.750000 Y\n0.000000 0.000000 0.000000 Os\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Li",
"Y",
"Os"
],
"chemical_system": "Li-Os-Y",
"density": 7.391111723867082,
"density_atomic": 0.04747985993956056,
"volume": 84.2462468316418,
"volume_molar": 12.683568923046273,
"formula_full": "Li1 Y2 Os1",
"formula_reduced": "LiY2Os",
"formula_anonymous": "ABC2",
"energy": -26.92307126,
"energy_per_atom": -6.730767815,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -26.92307126,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0007513,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:52.445000Z",
"spacegroup": 225
}
]
}