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=created_at&page=127",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=created_at&page=125",
"results": [
{
"id": "mp-1522676",
"created_at": "2022-09-04T14:39:09.525930Z",
"structure_string": "Sm1 Eu1 Fe2 O6\n1.0\n0.000000 -0.000000 3.881561\n5.507525 0.000000 0.000000\n0.000000 5.507525 0.000000\nSm Eu Fe O\n1 1 2 6\ndirect\n0.500000 0.500000 0.500000 Sm\n0.500000 0.000000 -0.000000 Eu\n-0.000000 0.500000 -0.000000 Fe\n0.000000 -0.000000 0.500000 Fe\n0.500000 0.500000 -0.000000 O\n0.500000 -0.000000 0.500000 O\n-0.000000 0.257433 0.257433 O\n0.000000 0.742567 0.742567 O\n0.000000 0.257433 0.742567 O\n-0.000000 0.742567 0.257433 O\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Sm",
"Eu",
"Fe",
"O"
],
"chemical_system": "Eu-Fe-O-Sm",
"density": 7.19297845799393,
"density_atomic": 0.08493381462938142,
"volume": 117.73873625759262,
"volume_molar": 7.090392426477383,
"formula_full": "Sm1 Eu1 Fe2 O6",
"formula_reduced": "SmEu(FeO3)2",
"formula_anonymous": "ABC2D6",
"energy": -86.27679715000001,
"energy_per_atom": -8.627679715000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -77.64279715,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.8281721,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:30.946000Z",
"spacegroup": 123
},
{
"id": "mp-758919",
"created_at": "2022-09-04T14:39:09.526433Z",
"structure_string": "Li4 Fe4 P4 O20\n1.0\n2.659982 6.653261 0.000000\n-2.659982 6.653261 0.000000\n0.000000 3.938286 9.959117\nLi Fe P O\n4 4 4 20\ndirect\n0.989777 0.010223 0.750000 Li\n0.000000 0.500000 0.000000 Li\n0.010223 0.989777 0.250000 Li\n0.500000 0.000000 0.500000 Li\n0.500000 0.000000 0.000000 Fe\n0.000000 0.000000 0.000000 Fe\n0.000000 0.000000 0.500000 Fe\n0.000000 0.500000 0.500000 Fe\n0.618734 0.629428 0.815960 P\n0.629428 0.618734 0.315960 P\n0.381266 0.370572 0.184040 P\n0.370572 0.381266 0.684040 P\n0.310328 0.317639 0.836582 O\n0.689801 0.711918 0.896315 O\n0.162705 0.092023 0.041762 O\n0.309018 0.791161 0.852605 O\n0.802488 0.316764 0.853317 O\n0.837295 0.907977 0.958238 O\n0.689672 0.682361 0.163418 O\n0.310199 0.288082 0.103685 O\n0.791161 0.309018 0.352605 O\n0.316764 0.802488 0.353317 O\n0.690982 0.208839 0.147395 O\n0.197512 0.683236 0.146683 O\n0.317639 0.310328 0.336582 O\n0.711918 0.689801 0.396315 O\n0.092023 0.162705 0.541762 O\n0.208839 0.690982 0.647395 O\n0.683236 0.197512 0.646683 O\n0.907977 0.837295 0.458238 O\n0.288082 0.310199 0.603685 O\n0.682361 0.689672 0.663418 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Li",
"Fe",
"P",
"O"
],
"chemical_system": "Fe-Li-O-P",
"density": 3.2740606106106114,
"density_atomic": 0.09077910354099429,
"volume": 352.5040317846865,
"volume_molar": 6.63384030585905,
"formula_full": "Li4 Fe4 P4 O20",
"formula_reduced": "LiFePO5",
"formula_anonymous": "ABCD5",
"energy": -231.41861125,
"energy_per_atom": -7.2318316015625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -208.65461125,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 16.0025154,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:36.292000Z",
"spacegroup": 15
},
{
"id": "mp-758357",
"created_at": "2022-09-04T14:39:09.530484Z",
"structure_string": "Li6 Ti6 P8 O32\n1.0\n3.227994 9.648961 0.000000\n-3.227994 9.648961 0.000000\n0.000000 0.246874 10.710732\nLi Ti P O\n6 6 8 32\ndirect\n0.791730 0.070591 0.471135 Li\n0.070591 0.791730 0.971135 Li\n0.929409 0.208270 0.028865 Li\n0.208270 0.929409 0.528865 Li\n0.409372 0.590628 0.250000 Li\n0.590628 0.409372 0.750000 Li\n0.365837 0.324991 0.248481 Ti\n0.324991 0.365837 0.748481 Ti\n0.500000 0.000000 0.000000 Ti\n0.000000 0.500000 0.500000 Ti\n0.675009 0.634163 0.251519 Ti\n0.634163 0.675009 0.751519 Ti\n0.255979 0.583616 0.491723 P\n0.583616 0.255979 0.991723 P\n0.819098 0.783290 0.243585 P\n0.783290 0.819098 0.743585 P\n0.216710 0.180902 0.256415 P\n0.180902 0.216710 0.756415 P\n0.416384 0.744021 0.008277 P\n0.744021 0.416384 0.508277 P\n0.184422 0.780455 0.461573 O\n0.780455 0.184422 0.961573 O\n0.470462 0.375573 0.120079 O\n0.421295 0.407071 0.386662 O\n0.375573 0.470462 0.620079 O\n0.407071 0.421295 0.886662 O\n0.051573 0.655856 0.492610 O\n0.053717 0.637092 0.211900 O\n0.655856 0.051573 0.992610 O\n0.679308 0.013246 0.277473 O\n0.637092 0.053717 0.711900 O\n0.013246 0.679308 0.777473 O\n0.228721 0.277247 0.362492 O\n0.308738 0.199824 0.146650 O\n0.277247 0.228721 0.862492 O\n0.199824 0.308738 0.646650 O\n0.800176 0.691262 0.353350 O\n0.722753 0.771279 0.137508 O\n0.691262 0.800176 0.853350 O\n0.771279 0.722753 0.637508 O\n0.986754 0.320692 0.222527 O\n0.362908 0.946283 0.288100 O\n0.320692 0.986754 0.722527 O\n0.344144 0.948427 0.007390 O\n0.946283 0.362908 0.788100 O\n0.948427 0.344144 0.507390 O\n0.592929 0.578705 0.113338 O\n0.624427 0.529538 0.379921 O\n0.578705 0.592929 0.613338 O\n0.529538 0.624427 0.879921 O\n0.219545 0.815578 0.038427 O\n0.815578 0.219545 0.538427 O\n",
"nsites": 52,
"nelements": 4,
"elements": [
"Li",
"Ti",
"P",
"O"
],
"chemical_system": "Li-O-P-Ti",
"density": 2.7093340038135847,
"density_atomic": 0.07793650484345704,
"volume": 667.2098024468379,
"volume_molar": 7.7269833592050965,
"formula_full": "Li6 Ti6 P8 O32",
"formula_reduced": "Li3Ti3(PO4)4",
"formula_anonymous": "A3B3C4D16",
"energy": -408.98382508,
"energy_per_atom": -7.865073559230769,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -386.99982508,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.0015465,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:31.098000Z",
"spacegroup": 15
},
{
"id": "mp-760013",
"created_at": "2022-09-04T14:39:09.533198Z",
"structure_string": "Li9 V6 O12 F6\n1.0\n4.359393 2.521825 0.000000\n-4.359393 2.521825 0.000000\n0.000000 0.047999 14.890490\nLi V O F\n9 6 12 6\ndirect\n0.673837 0.326163 0.000000 Li\n0.665483 0.334517 0.500000 Li\n0.330753 0.669247 0.500000 Li\n0.332862 0.667138 0.000000 Li\n0.004555 0.667547 0.141624 Li\n0.668127 0.671107 0.856909 Li\n0.989564 0.010436 0.000000 Li\n0.332453 0.995445 0.858376 Li\n0.328893 0.331873 0.143091 Li\n0.680613 0.004809 0.667318 V\n0.995191 0.319387 0.332682 V\n0.001917 0.668369 0.668201 V\n0.671506 0.678472 0.332899 V\n0.331631 0.998083 0.331799 V\n0.321528 0.328494 0.667101 V\n0.656758 0.001334 0.408233 O\n0.660987 0.331991 0.734858 O\n0.668009 0.339013 0.265142 O\n0.998666 0.343242 0.591767 O\n0.343798 0.674695 0.735511 O\n0.325305 0.656202 0.264489 O\n0.999072 0.657284 0.405861 O\n0.658500 0.658296 0.593941 O\n0.006255 0.001510 0.261909 O\n0.998490 0.993745 0.738091 O\n0.342716 0.000928 0.594139 O\n0.341704 0.341500 0.406059 O\n0.649088 0.984886 0.921940 F\n0.015114 0.350912 0.078060 F\n0.000332 0.691349 0.920592 F\n0.669148 0.647857 0.080472 F\n0.308651 0.999668 0.079408 F\n0.352143 0.330852 0.919528 F\n",
"nsites": 33,
"nelements": 4,
"elements": [
"Li",
"V",
"O",
"F"
],
"chemical_system": "F-Li-O-V",
"density": 3.4189618662208936,
"density_atomic": 0.10079383897557015,
"volume": 327.4009635449877,
"volume_molar": 5.974711174022862,
"formula_full": "Li9 V6 O12 F6",
"formula_reduced": "Li3V2(O2F)2",
"formula_anonymous": "A2B2C3D4",
"energy": -230.2405822,
"energy_per_atom": -6.97698733939394,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -209.0245822,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.0004842,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:36.755000Z",
"spacegroup": 5
},
{
"id": "mp-1101943",
"created_at": "2022-09-04T14:39:09.533783Z",
"structure_string": "Ta4 Fe4 Si4\n1.0\n6.175422 0.000000 0.000000\n0.000000 3.738299 0.000000\n0.000000 0.000000 6.983151\nTa Fe Si\n4 4 4\ndirect\n0.015845 0.250000 0.312813 Ta\n0.515845 0.250000 0.187187 Ta\n0.984155 0.750000 0.687187 Ta\n0.484155 0.750000 0.812813 Ta\n0.148795 0.250000 0.935426 Fe\n0.648795 0.250000 0.564574 Fe\n0.851205 0.750000 0.064574 Fe\n0.351205 0.750000 0.435426 Fe\n0.277889 0.250000 0.615197 Si\n0.777889 0.250000 0.884803 Si\n0.722111 0.750000 0.384803 Si\n0.222111 0.750000 0.115197 Si\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Ta",
"Fe",
"Si"
],
"chemical_system": "Fe-Si-Ta",
"density": 10.913485910315984,
"density_atomic": 0.07443704732365689,
"volume": 161.21004837582095,
"volume_molar": 8.09024669371336,
"formula_full": "Ta4 Fe4 Si4",
"formula_reduced": "TaFeSi",
"formula_anonymous": "ABC",
"energy": -110.10891626999998,
"energy_per_atom": -9.175743022499999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -110.39291627,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.3170132,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:36.052000Z",
"spacegroup": 62
},
{
"id": "mp-29041",
"created_at": "2022-09-04T14:39:09.534304Z",
"structure_string": "La11 V4 O26\n1.0\n7.116656 0.000000 0.000000\n3.554474 9.656782 0.000000\n3.303791 1.213677 9.751375\nLa V O\n11 4 26\ndirect\n0.177482 0.638710 0.660954 La\n0.278685 0.985099 0.405053 La\n0.822518 0.361290 0.339046 La\n0.721315 0.014901 0.594947 La\n0.123557 0.970044 0.807844 La\n0.876443 0.029956 0.192156 La\n0.018960 0.331173 0.953341 La\n0.981040 0.668827 0.046659 La\n0.590365 0.657169 0.842915 La\n0.409635 0.342831 0.157085 La\n0.500000 0.000000 0.000000 La\n0.599590 0.317380 0.805113 V\n0.400410 0.682620 0.194887 V\n0.723440 0.728221 0.457608 V\n0.276560 0.271779 0.542392 V\n0.863164 0.631372 0.323782 O\n0.136836 0.368628 0.676218 O\n0.395471 0.263673 0.937360 O\n0.604529 0.736327 0.062640 O\n0.324288 0.605721 0.086856 O\n0.675712 0.394279 0.913144 O\n0.175086 0.315543 0.399106 O\n0.824914 0.684457 0.600894 O\n0.230744 0.848603 0.247951 O\n0.769256 0.151397 0.752049 O\n0.534728 0.266662 0.498314 O\n0.465272 0.733338 0.501686 O\n0.763398 0.273512 0.167464 O\n0.236602 0.726488 0.832536 O\n0.516504 0.461454 0.690806 O\n0.136453 0.081574 0.989129 O\n0.863547 0.918426 0.010871 O\n0.301194 0.092147 0.594562 O\n0.698806 0.907853 0.405438 O\n0.049129 0.892497 0.615995 O\n0.483496 0.538546 0.309194 O\n0.054506 0.420112 0.132574 O\n0.945494 0.579888 0.867426 O\n0.516284 0.906293 0.801205 O\n0.483716 0.093707 0.198795 O\n0.950871 0.107503 0.384005 O\n",
"nsites": 41,
"nelements": 3,
"elements": [
"La",
"V",
"O"
],
"chemical_system": "La-O-V",
"density": 5.321702504784244,
"density_atomic": 0.061180017598318495,
"volume": 670.1534522135682,
"volume_molar": 9.843313219585466,
"formula_full": "La11 V4 O26",
"formula_reduced": "La11V4O26",
"formula_anonymous": "A4B11C26",
"energy": -362.7277613899999,
"energy_per_atom": -8.847018570487803,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -338.06576139,
"band_gap": 0.0301,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.0002234,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:35.964000Z",
"spacegroup": 2
},
{
"id": "mp-1190536",
"created_at": "2022-09-04T14:39:09.534314Z",
"structure_string": "P2 H12 N2 O8\n1.0\n-3.868360 -3.868360 3.517741\n-3.868360 3.868360 -3.517741\n3.868360 -3.868360 -3.517741\nP H N O\n2 12 2 8\ndirect\n0.500000 0.750000 0.250000 P\n0.000000 0.000000 0.000000 P\n0.618328 0.267428 0.675003 H\n0.907575 0.482572 0.600900 H\n0.381672 0.056675 0.649100 H\n0.092425 0.693325 0.574997 H\n0.592425 0.324997 0.943325 H\n0.118328 0.425003 0.517428 H\n0.407575 0.350900 0.732572 H\n0.881672 0.399100 0.306675 H\n0.883998 0.008998 0.625000 H\n0.116002 0.741002 0.125000 H\n0.383998 0.375000 0.258998 H\n0.616002 0.875000 0.991002 H\n0.500000 0.250000 0.750000 N\n0.000000 0.500000 0.500000 N\n0.730658 0.014013 0.469880 O\n0.955867 0.735987 0.966645 O\n0.269342 0.739222 0.283355 O\n0.044133 0.010778 0.780120 O\n0.544133 0.530120 0.260778 O\n0.230658 0.219880 0.264013 O\n0.455867 0.716645 0.985987 O\n0.769342 0.033355 0.989222 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"P",
"H",
"N",
"O"
],
"chemical_system": "H-N-O-P",
"density": 1.8142468004216685,
"density_atomic": 0.11398130420585048,
"volume": 210.56084738823438,
"volume_molar": 5.283446089653442,
"formula_full": "P2 H12 N2 O8",
"formula_reduced": "PH6NO4",
"formula_anonymous": "ABC4D6",
"energy": -142.25519347,
"energy_per_atom": -5.927299727916666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -136.03719347,
"band_gap": 5.3176000000000005,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0002032,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:42.011000Z",
"spacegroup": 122
},
{
"id": "mp-1197937",
"created_at": "2022-09-04T14:39:09.535488Z",
"structure_string": "H96 Rh8 N48 O60\n1.0\n15.228045 0.000000 0.000000\n0.000000 12.269180 0.000000\n0.000000 0.000000 10.542898\nH Rh N O\n96 8 48 60\ndirect\n0.533912 0.872205 0.827125 H\n0.466088 0.127795 0.327125 H\n0.966088 0.372205 0.327125 H\n0.033912 0.627795 0.827125 H\n0.495146 0.838226 0.687469 H\n0.504854 0.161774 0.187469 H\n0.004854 0.338226 0.187469 H\n0.995146 0.661774 0.687469 H\n0.467358 0.766437 0.811384 H\n0.532642 0.233563 0.311384 H\n0.032642 0.266437 0.311384 H\n0.967358 0.733563 0.811384 H\n0.669329 0.855734 0.909783 H\n0.330671 0.144266 0.409783 H\n0.830671 0.355734 0.409783 H\n0.169329 0.644266 0.909783 H\n0.747159 0.763835 0.911757 H\n0.252841 0.236165 0.411757 H\n0.752841 0.263835 0.411757 H\n0.247159 0.736165 0.911757 H\n0.745116 0.853957 0.793642 H\n0.254884 0.146043 0.293642 H\n0.754884 0.353957 0.293642 H\n0.245116 0.646043 0.793642 H\n0.639498 0.632866 0.981457 H\n0.360502 0.367134 0.481457 H\n0.860502 0.132866 0.481457 H\n0.139498 0.867134 0.981457 H\n0.532256 0.642376 0.950818 H\n0.467744 0.357624 0.450818 H\n0.967744 0.142376 0.450818 H\n0.032256 0.857624 0.950818 H\n0.590348 0.535414 0.902633 H\n0.409652 0.464586 0.402633 H\n0.909652 0.035414 0.402633 H\n0.090348 0.964586 0.902633 H\n0.726478 0.529724 0.689279 H\n0.273522 0.470276 0.189279 H\n0.773522 0.029724 0.189279 H\n0.226478 0.970276 0.689279 H\n0.787102 0.645433 0.692632 H\n0.212898 0.354567 0.192632 H\n0.712898 0.145433 0.192632 H\n0.287102 0.854567 0.692632 H\n0.762621 0.582023 0.826763 H\n0.237379 0.417977 0.326763 H\n0.737379 0.082023 0.326763 H\n0.262621 0.917977 0.826763 H\n0.531118 0.866342 0.330910 H\n0.468882 0.133658 0.830910 H\n0.968882 0.366342 0.830910 H\n0.031118 0.633658 0.330910 H\n0.463312 0.767479 0.376056 H\n0.536688 0.232521 0.876056 H\n0.036688 0.267479 0.876056 H\n0.963312 0.732521 0.376056 H\n0.497991 0.858900 0.478598 H\n0.502009 0.141100 0.978598 H\n0.002009 0.358900 0.978598 H\n0.997991 0.641100 0.478598 H\n0.669019 0.894889 0.329545 H\n0.330981 0.105111 0.829545 H\n0.830981 0.394889 0.829545 H\n0.169019 0.605111 0.329545 H\n0.761395 0.835296 0.375597 H\n0.238605 0.164704 0.875597 H\n0.738605 0.335296 0.875597 H\n0.261395 0.664704 0.375597 H\n0.713922 0.800621 0.238737 H\n0.286078 0.199379 0.738737 H\n0.786078 0.300621 0.738737 H\n0.213922 0.699379 0.238737 H\n0.530874 0.656111 0.222538 H\n0.469126 0.343889 0.722538 H\n0.969126 0.156111 0.722538 H\n0.030874 0.843889 0.222538 H\n0.636358 0.625253 0.195124 H\n0.363642 0.374747 0.695124 H\n0.863642 0.125253 0.695124 H\n0.136358 0.874747 0.195124 H\n0.574668 0.544940 0.282518 H\n0.425332 0.455060 0.782518 H\n0.925332 0.044940 0.782518 H\n0.074668 0.955060 0.282518 H\n0.723510 0.530057 0.463904 H\n0.276490 0.469943 0.963904 H\n0.776490 0.030057 0.963904 H\n0.223510 0.969943 0.463904 H\n0.762439 0.594060 0.335660 H\n0.237561 0.405940 0.835660 H\n0.737561 0.094060 0.835660 H\n0.262439 0.905940 0.335660 H\n0.788197 0.639352 0.478437 H\n0.211803 0.360648 0.978437 H\n0.711803 0.139352 0.978437 H\n0.288197 0.860648 0.478437 H\n0.627336 0.701519 0.744763 Rh\n0.372664 0.298481 0.244763 Rh\n0.872664 0.201519 0.244763 Rh\n0.127336 0.798481 0.744763 Rh\n0.626510 0.707388 0.430141 Rh\n0.373490 0.292612 0.930141 Rh\n0.873490 0.207388 0.930141 Rh\n0.126510 0.792612 0.430141 Rh\n0.519065 0.806500 0.770256 N\n0.480935 0.193500 0.270256 N\n0.980935 0.306500 0.270256 N\n0.019065 0.693500 0.770256 N\n0.706447 0.806486 0.851887 N\n0.293553 0.193514 0.351887 N\n0.793553 0.306486 0.351887 N\n0.206447 0.693514 0.851887 N\n0.591955 0.618584 0.913900 N\n0.408045 0.381416 0.413900 N\n0.908045 0.118584 0.413900 N\n0.091955 0.881416 0.913900 N\n0.738455 0.601569 0.737884 N\n0.261545 0.398431 0.237884 N\n0.761545 0.101569 0.237884 N\n0.238455 0.898431 0.737884 N\n0.517370 0.811748 0.403195 N\n0.482630 0.188252 0.903195 N\n0.982630 0.311748 0.903195 N\n0.017370 0.688252 0.403195 N\n0.701783 0.821964 0.331116 N\n0.298217 0.178036 0.831116 N\n0.798217 0.321964 0.831116 N\n0.201783 0.678036 0.331116 N\n0.587447 0.625095 0.262458 N\n0.412553 0.374905 0.762458 N\n0.912553 0.125095 0.762458 N\n0.087447 0.874905 0.262458 N\n0.737731 0.605900 0.426394 N\n0.262269 0.394100 0.926394 N\n0.762269 0.105900 0.926394 N\n0.237731 0.894100 0.426394 N\n0.926048 0.427910 0.590592 N\n0.073952 0.572090 0.090592 N\n0.573952 0.927910 0.090592 N\n0.426048 0.072090 0.590592 N\n0.630365 0.364123 0.593518 N\n0.369635 0.635877 0.093518 N\n0.869635 0.864123 0.093518 N\n0.130365 0.135877 0.593518 N\n0.644961 0.343732 0.081897 N\n0.355039 0.656268 0.581897 N\n0.855039 0.843732 0.581897 N\n0.144961 0.156268 0.081897 N\n0.804109 0.576228 0.085891 N\n0.195891 0.423772 0.585891 N\n0.695891 0.076228 0.585891 N\n0.304109 0.923772 0.085891 N\n0.552563 0.596655 0.649823 O\n0.447437 0.403345 0.149823 O\n0.947437 0.096655 0.149823 O\n0.052563 0.903345 0.649823 O\n0.554191 0.596704 0.521091 O\n0.445809 0.403296 0.021091 O\n0.945809 0.096704 0.021091 O\n0.054191 0.903296 0.521091 O\n0.663273 0.775320 0.588748 O\n0.336727 0.224680 0.088748 O\n0.836727 0.275320 0.088748 O\n0.163273 0.724680 0.588748 O\n0.918834 0.325414 0.588220 O\n0.081166 0.674586 0.088220 O\n0.581166 0.825414 0.088220 O\n0.418834 0.174586 0.588220 O\n0.934515 0.477889 0.695795 O\n0.065485 0.522111 0.195795 O\n0.565485 0.977889 0.195795 O\n0.434515 0.022111 0.695795 O\n0.923314 0.481937 0.487268 O\n0.076686 0.518063 0.987268 O\n0.576686 0.981937 0.987268 O\n0.423314 0.018063 0.487268 O\n0.599611 0.352082 0.703401 O\n0.400389 0.647918 0.203401 O\n0.900389 0.852082 0.203401 O\n0.099611 0.147918 0.703401 O\n0.590808 0.329292 0.496559 O\n0.409192 0.670708 0.996559 O\n0.909192 0.829292 0.996559 O\n0.090808 0.170708 0.496559 O\n0.704689 0.412765 0.580168 O\n0.295311 0.587235 0.080168 O\n0.795311 0.912765 0.080168 O\n0.204689 0.087235 0.580168 O\n0.636872 0.241760 0.106101 O\n0.363128 0.758240 0.606101 O\n0.863128 0.741760 0.606101 O\n0.136872 0.258240 0.106101 O\n0.638393 0.374919 0.967576 O\n0.361607 0.625081 0.467576 O\n0.861607 0.874919 0.467576 O\n0.138393 0.125081 0.967576 O\n0.658593 0.410689 0.169838 O\n0.341407 0.589311 0.669838 O\n0.841407 0.910689 0.669838 O\n0.158593 0.089311 0.169838 O\n0.834058 0.544659 0.190746 O\n0.165942 0.455341 0.690746 O\n0.665942 0.044659 0.690746 O\n0.334058 0.955341 0.190746 O\n0.831867 0.537888 0.982387 O\n0.168133 0.462112 0.482387 O\n0.668133 0.037888 0.482387 O\n0.331867 0.962112 0.982387 O\n0.743816 0.650454 0.083925 O\n0.256184 0.349546 0.583925 O\n0.756184 0.150454 0.583925 O\n0.243816 0.849546 0.083925 O\n",
"nsites": 212,
"nelements": 4,
"elements": [
"H",
"Rh",
"N",
"O"
],
"chemical_system": "H-N-O-Rh",
"density": 2.1515910797845863,
"density_atomic": 0.10762574397130815,
"volume": 1969.7889387553676,
"volume_molar": 5.595446347488605,
"formula_full": "H96 Rh8 N48 O60",
"formula_reduced": "H24Rh2(N4O5)3",
"formula_anonymous": "A2B12C15D24",
"energy": -1187.6233809100002,
"energy_per_atom": -5.601997079764152,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1177.96338091,
"band_gap": 0.7143999999999999,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 8.2884786,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:42.516000Z",
"spacegroup": 33
},
{
"id": "mp-759589",
"created_at": "2022-09-04T14:39:09.553295Z",
"structure_string": "Li8 Ti4 Mn10 O24\n1.0\n9.073051 0.000000 0.000000\n0.000000 5.294156 0.000000\n0.000000 1.574474 9.941233\nLi Ti Mn O\n8 4 10 24\ndirect\n0.907359 0.007214 0.741687 Li\n0.910975 0.492213 0.259146 Li\n0.585479 0.752645 0.501782 Li\n0.589679 0.501741 0.259355 Li\n0.407359 0.992786 0.258313 Li\n0.410975 0.507787 0.740854 Li\n0.085479 0.247355 0.498218 Li\n0.089679 0.498259 0.740645 Li\n0.757257 0.241295 0.504838 Ti\n0.753276 0.758330 0.993399 Ti\n0.253276 0.241670 0.006601 Ti\n0.257257 0.758705 0.495162 Ti\n0.921778 0.250079 0.005188 Mn\n0.926403 0.750674 0.494694 Mn\n0.746991 0.989858 0.256678 Mn\n0.579953 0.245852 0.998410 Mn\n0.737504 0.517726 0.739576 Mn\n0.426403 0.249326 0.505306 Mn\n0.421778 0.749921 0.994812 Mn\n0.246991 0.010142 0.743322 Mn\n0.237504 0.482274 0.260424 Mn\n0.079953 0.754148 0.001590 Mn\n0.895202 0.142654 0.381105 O\n0.897445 0.854366 0.116767 O\n0.769484 0.887341 0.604663 O\n0.760392 0.102867 0.892977 O\n0.900073 0.635464 0.878337 O\n0.898036 0.363888 0.624655 O\n0.588187 0.143164 0.386543 O\n0.762445 0.614873 0.386653 O\n0.590228 0.857370 0.117019 O\n0.752584 0.387958 0.113581 O\n0.590359 0.625709 0.885822 O\n0.587955 0.379195 0.607799 O\n0.397445 0.145634 0.883233 O\n0.395202 0.857346 0.618895 O\n0.269484 0.112659 0.395337 O\n0.398036 0.636112 0.375345 O\n0.260392 0.897133 0.107023 O\n0.400073 0.364536 0.121663 O\n0.090228 0.142630 0.882981 O\n0.262445 0.385127 0.613347 O\n0.088187 0.856836 0.613457 O\n0.252584 0.612042 0.886419 O\n0.087955 0.620805 0.392201 O\n0.090359 0.374291 0.114178 O\n",
"nsites": 46,
"nelements": 4,
"elements": [
"Li",
"Ti",
"Mn",
"O"
],
"chemical_system": "Li-Mn-O-Ti",
"density": 4.104629823350617,
"density_atomic": 0.09633131583083895,
"volume": 477.51865115989443,
"volume_molar": 6.251488114804828,
"formula_full": "Li8 Ti4 Mn10 O24",
"formula_reduced": "Li4Ti2Mn5O12",
"formula_anonymous": "A2B4C5D12",
"energy": -370.47200682,
"energy_per_atom": -8.053739278695652,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -337.30400682,
"band_gap": 0.4115999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 46.0000002,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:33.204000Z",
"spacegroup": 4
},
{
"id": "mp-1078419",
"created_at": "2022-09-04T14:39:09.553540Z",
"structure_string": "Na3 P1 Se4\n1.0\n-3.689800 3.689800 3.689800\n3.689800 -3.689800 3.689800\n3.689800 3.689800 -3.689800\nNa P Se\n3 1 4\ndirect\n0.000000 0.500000 0.500000 Na\n0.500000 0.000000 0.500000 Na\n0.500000 0.500000 0.000000 Na\n0.000000 0.000000 0.000000 P\n0.351780 0.000000 0.000000 Se\n0.000000 0.351780 0.000000 Se\n0.000000 0.000000 0.351780 Se\n0.648220 0.648220 0.648220 Se\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Na",
"P",
"Se"
],
"chemical_system": "Na-P-Se",
"density": 3.435954688807416,
"density_atomic": 0.03981268943171437,
"volume": 200.94095913116797,
"volume_molar": 15.126184254216263,
"formula_full": "Na3 P1 Se4",
"formula_reduced": "Na3PSe4",
"formula_anonymous": "AB3C4",
"energy": -31.21540417,
"energy_per_atom": -3.90192552125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -29.32740417,
"band_gap": 1.1168999999999998,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0001145,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:42.106000Z",
"spacegroup": 217
},
{
"id": "mp-3268",
"created_at": "2022-09-04T14:39:09.557449Z",
"structure_string": "Yb1 B2 Ru3\n1.0\n2.781670 -4.817993 0.000000\n2.781670 4.817993 0.000000\n0.000000 0.000000 2.948440\nYb B Ru\n1 2 3\ndirect\n0.000000 0.000000 0.000000 Yb\n0.333333 0.666667 0.000000 B\n0.666667 0.333333 0.000000 B\n0.500000 0.000000 0.500000 Ru\n0.500000 0.500000 0.500000 Ru\n0.000000 0.500000 0.500000 Ru\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Yb",
"B",
"Ru"
],
"chemical_system": "B-Ru-Yb",
"density": 10.460988833160025,
"density_atomic": 0.07592017297279033,
"volume": 79.03037842327349,
"volume_molar": 7.932201053016997,
"formula_full": "Yb1 B2 Ru3",
"formula_reduced": "YbB2Ru3",
"formula_anonymous": "AB2C3",
"energy": -44.86022506,
"energy_per_atom": -7.476704176666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -44.86022506,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0018066,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:26.783000Z",
"spacegroup": 191
},
{
"id": "mp-674953",
"created_at": "2022-09-04T14:39:09.558171Z",
"structure_string": "Cu4 Ge2 Te6\n1.0\n6.365940 3.678892 0.000000\n-6.365940 3.678892 0.000000\n0.000000 2.447768 6.964746\nCu Ge Te\n4 2 6\ndirect\n0.991029 0.159825 0.005383 Cu\n0.334508 0.834949 0.002274 Cu\n0.159825 0.991029 0.505383 Cu\n0.834949 0.334508 0.502274 Cu\n0.677333 0.505567 0.991099 Ge\n0.505567 0.677333 0.491099 Ge\n0.054930 0.888940 0.873722 Te\n0.706708 0.199905 0.871309 Te\n0.355200 0.535631 0.884321 Te\n0.535631 0.355200 0.384321 Te\n0.199905 0.706708 0.371309 Te\n0.888940 0.054930 0.373722 Te\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Cu",
"Ge",
"Te"
],
"chemical_system": "Cu-Ge-Te",
"density": 5.930400484010611,
"density_atomic": 0.03678462967551234,
"volume": 326.22321077731124,
"volume_molar": 16.37135078733431,
"formula_full": "Cu4 Ge2 Te6",
"formula_reduced": "Cu2GeTe3",
"formula_anonymous": "AB2C3",
"energy": -48.13175414,
"energy_per_atom": -4.010979511666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -45.59975414,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0010553,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:27.079000Z",
"spacegroup": 9
}
]
}