HTTP 200 OK
Allow: GET, HEAD, OPTIONS
Content-Type: application/json
Vary: Accept
{
"count": 146323,
"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-is_gap_direct&page=14",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-is_gap_direct&page=12",
"results": [
{
"id": "mp-1326513",
"created_at": "2022-09-04T14:46:30.909162Z",
"structure_string": "Mg4 W4 O12\n1.0\n5.305195 0.000000 0.000000\n0.000000 5.425326 0.000000\n0.000000 0.000000 7.898059\nMg W O\n4 4 12\ndirect\n0.011096 0.032535 0.250000 Mg\n0.488904 0.532535 0.250000 Mg\n0.988904 0.967465 0.750000 Mg\n0.511096 0.467465 0.750000 Mg\n0.500000 0.000000 0.000000 W\n0.000000 0.500000 0.500000 W\n0.500000 0.000000 0.500000 W\n0.000000 0.500000 0.000000 W\n0.667861 0.321839 0.427872 O\n0.832139 0.821839 0.072128 O\n0.332139 0.678161 0.572128 O\n0.167861 0.178161 0.927872 O\n0.167861 0.178161 0.572128 O\n0.332139 0.678161 0.927872 O\n0.832139 0.821839 0.427872 O\n0.667861 0.321839 0.072128 O\n0.127091 0.404756 0.250000 O\n0.372909 0.904756 0.250000 O\n0.627091 0.095244 0.750000 O\n0.872909 0.595244 0.750000 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Mg",
"W",
"O"
],
"chemical_system": "Mg-O-W",
"density": 7.484182255044539,
"density_atomic": 0.08797969071392087,
"volume": 227.32519104929563,
"volume_molar": 6.844921493963752,
"formula_full": "Mg4 W4 O12",
"formula_reduced": "MgWO3",
"formula_anonymous": "ABC3",
"energy": -165.19373006,
"energy_per_atom": -8.259686503000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -139.19773006,
"band_gap": 2.4380000000000006,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 7.9997314,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:35.653000Z",
"spacegroup": 62
},
{
"id": "mp-1213991",
"created_at": "2022-09-04T14:46:30.939531Z",
"structure_string": "Ca4 Mn4 Si4 O16\n1.0\n4.995497 0.000000 0.000000\n0.000000 6.595199 0.000000\n0.000000 0.000000 11.248093\nCa Mn Si O\n4 4 4 16\ndirect\n0.022406 0.750000 0.723077 Ca\n0.977594 0.250000 0.276923 Ca\n0.522406 0.250000 0.776923 Ca\n0.477594 0.750000 0.223077 Ca\n0.500000 0.500000 0.500000 Mn\n0.000000 0.500000 0.000000 Mn\n0.500000 0.000000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.585224 0.750000 0.914655 Si\n0.414776 0.250000 0.085345 Si\n0.085224 0.250000 0.585345 Si\n0.914776 0.750000 0.414655 Si\n0.719320 0.549720 0.847736 O\n0.280680 0.450280 0.152264 O\n0.219320 0.450280 0.652264 O\n0.280680 0.049720 0.152264 O\n0.780680 0.549720 0.347736 O\n0.719320 0.950280 0.847736 O\n0.780680 0.950280 0.347736 O\n0.219320 0.049720 0.652264 O\n0.769864 0.750000 0.549875 O\n0.230136 0.250000 0.450125 O\n0.269864 0.250000 0.950125 O\n0.730136 0.750000 0.049875 O\n0.258340 0.750000 0.917819 O\n0.741660 0.250000 0.082181 O\n0.758340 0.250000 0.582181 O\n0.241660 0.750000 0.417819 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Ca",
"Mn",
"Si",
"O"
],
"chemical_system": "Ca-Mn-O-Si",
"density": 3.3534774200931814,
"density_atomic": 0.07555662077655809,
"volume": 370.58301062462516,
"volume_molar": 7.970368047307385,
"formula_full": "Ca4 Mn4 Si4 O16",
"formula_reduced": "CaMnSiO4",
"formula_anonymous": "ABCD4",
"energy": -231.06818879,
"energy_per_atom": -8.25243531392857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -213.40418879,
"band_gap": 2.5994,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 19.9991118,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:42.815000Z",
"spacegroup": 62
},
{
"id": "mp-703293",
"created_at": "2022-09-04T14:46:31.048419Z",
"structure_string": "P20 H4 C4 N12 Cl72\n1.0\n8.309244 -11.069598 0.000000\n8.309244 11.069598 0.000000\n0.000000 0.000000 15.418926\nP H C N Cl\n20 4 4 12 72\ndirect\n0.436157 0.436157 0.288940 P\n0.563843 0.563843 0.711060 P\n0.063843 0.063843 0.788940 P\n0.936157 0.936157 0.211060 P\n0.257494 0.257494 0.237560 P\n0.742506 0.742506 0.762440 P\n0.242506 0.242506 0.737560 P\n0.757494 0.757494 0.262440 P\n0.614498 0.359112 0.271878 P\n0.640888 0.385502 0.728122 P\n0.140888 0.885502 0.771878 P\n0.114498 0.859112 0.228122 P\n0.385502 0.640888 0.728122 P\n0.359112 0.614498 0.271878 P\n0.859112 0.114498 0.228122 P\n0.885502 0.140888 0.771878 P\n0.500000 0.000000 0.500000 P\n0.000000 0.500000 0.500000 P\n0.500000 0.000000 0.000000 P\n0.000000 0.500000 0.000000 P\n0.000115 0.000115 0.600964 H\n0.999885 0.999885 0.399036 H\n0.499885 0.499885 0.100964 H\n0.500115 0.500115 0.899036 H\n0.030814 0.030814 0.537317 C\n0.969186 0.969186 0.462683 C\n0.469186 0.469186 0.037317 C\n0.530814 0.530814 0.962683 C\n0.350009 0.350009 0.243992 N\n0.649991 0.649991 0.756008 N\n0.149991 0.149991 0.743992 N\n0.850009 0.850009 0.256008 N\n0.546767 0.431653 0.263497 N\n0.568347 0.453233 0.736503 N\n0.068347 0.953233 0.763497 N\n0.046767 0.931653 0.236503 N\n0.453233 0.568347 0.736503 N\n0.431653 0.546767 0.263497 N\n0.931653 0.046767 0.236503 N\n0.953233 0.068347 0.763497 N\n0.418395 0.418395 0.419627 Cl\n0.581605 0.581605 0.580373 Cl\n0.081605 0.081605 0.919627 Cl\n0.918395 0.918395 0.080373 Cl\n0.199891 0.199891 0.351392 Cl\n0.800109 0.800109 0.648608 Cl\n0.300109 0.300109 0.851392 Cl\n0.699891 0.699891 0.148608 Cl\n0.285174 0.143772 0.172363 Cl\n0.856228 0.714826 0.827637 Cl\n0.356228 0.214826 0.672363 Cl\n0.785174 0.643772 0.327637 Cl\n0.714826 0.856228 0.827637 Cl\n0.143772 0.285174 0.172363 Cl\n0.643772 0.785174 0.327637 Cl\n0.214826 0.356228 0.672363 Cl\n0.685861 0.368308 0.385647 Cl\n0.631692 0.314139 0.614353 Cl\n0.131692 0.814139 0.885647 Cl\n0.185861 0.868308 0.114353 Cl\n0.314139 0.631692 0.614353 Cl\n0.368308 0.685861 0.385647 Cl\n0.868308 0.185861 0.114353 Cl\n0.814139 0.131692 0.885647 Cl\n0.545799 0.213397 0.255793 Cl\n0.786603 0.454201 0.744207 Cl\n0.286603 0.954201 0.755793 Cl\n0.045799 0.713397 0.244207 Cl\n0.454201 0.786603 0.744207 Cl\n0.213397 0.545799 0.255793 Cl\n0.713397 0.045799 0.244207 Cl\n0.954201 0.286603 0.755793 Cl\n0.723710 0.392517 0.183747 Cl\n0.607483 0.276290 0.816253 Cl\n0.107483 0.776290 0.683747 Cl\n0.223710 0.892517 0.316253 Cl\n0.276290 0.607483 0.816253 Cl\n0.392517 0.723710 0.183747 Cl\n0.892517 0.223710 0.316253 Cl\n0.776290 0.107483 0.683747 Cl\n0.488134 0.961052 0.362663 Cl\n0.038948 0.511866 0.637337 Cl\n0.538948 0.011866 0.862663 Cl\n0.988134 0.461052 0.137337 Cl\n0.511866 0.038948 0.637337 Cl\n0.961052 0.488134 0.362663 Cl\n0.461052 0.988134 0.137337 Cl\n0.011866 0.538948 0.862663 Cl\n0.430630 0.119692 0.474692 Cl\n0.880308 0.569370 0.525308 Cl\n0.380308 0.069370 0.974692 Cl\n0.930630 0.619692 0.025308 Cl\n0.569370 0.880308 0.525308 Cl\n0.119692 0.430630 0.474692 Cl\n0.619692 0.930630 0.025308 Cl\n0.069370 0.380308 0.974692 Cl\n0.647232 0.103756 0.477371 Cl\n0.896244 0.352768 0.522629 Cl\n0.396244 0.852768 0.977371 Cl\n0.147232 0.603756 0.022629 Cl\n0.352768 0.896244 0.522629 Cl\n0.103756 0.647232 0.477371 Cl\n0.603756 0.147232 0.022629 Cl\n0.852768 0.396244 0.977371 Cl\n0.158271 0.026184 0.531587 Cl\n0.973816 0.841729 0.468413 Cl\n0.473816 0.341729 0.031587 Cl\n0.658271 0.526184 0.968413 Cl\n0.841729 0.973816 0.468413 Cl\n0.026184 0.158271 0.531587 Cl\n0.526184 0.658271 0.968413 Cl\n0.341729 0.473816 0.031587 Cl\n",
"nsites": 112,
"nelements": 5,
"elements": [
"P",
"H",
"C",
"N",
"Cl"
],
"chemical_system": "C-Cl-H-N-P",
"density": 1.9859073385954962,
"density_atomic": 0.03948576361435268,
"volume": 2836.465342138885,
"volume_molar": 15.251422813591006,
"formula_full": "P20 H4 C4 N12 Cl72",
"formula_reduced": "P5HC(NCl6)3",
"formula_anonymous": "ABC3D5E18",
"energy": -499.71072545,
"energy_per_atom": -4.4617029058035715,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -451.1707254500001,
"band_gap": 1.9789000000000003,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.1791942,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:37.750000Z",
"spacegroup": 64
},
{
"id": "mp-1201158",
"created_at": "2022-09-04T14:46:31.100592Z",
"structure_string": "Zn18 S18\n1.0\n-1.937434 -3.355735 0.000000\n1.937434 -3.355735 0.000000\n0.000000 -2.237156 56.512738\nZn S\n18 18\ndirect\n0.999993 0.999993 0.000021 Zn\n0.944438 0.944438 0.166686 Zn\n0.888879 0.888879 0.333363 Zn\n0.851838 0.851838 0.444487 Zn\n0.759256 0.759256 0.722233 Zn\n0.722209 0.722209 0.833374 Zn\n0.629629 0.629629 0.111114 Zn\n0.574063 0.574063 0.277810 Zn\n0.499992 0.499992 0.500025 Zn\n0.462953 0.462953 0.611140 Zn\n0.407405 0.407405 0.777786 Zn\n0.351845 0.351845 0.944466 Zn\n0.314807 0.314807 0.055580 Zn\n0.259253 0.259253 0.222241 Zn\n0.203692 0.203692 0.388924 Zn\n0.148143 0.148143 0.555571 Zn\n0.111102 0.111102 0.666693 Zn\n0.037030 0.037030 0.888911 Zn\n0.986111 0.986111 0.041666 S\n0.930565 0.930565 0.208304 S\n0.875024 0.875024 0.374929 S\n0.837979 0.837979 0.486063 S\n0.745397 0.745397 0.763809 S\n0.708351 0.708351 0.874948 S\n0.615750 0.615750 0.152749 S\n0.560199 0.560199 0.319403 S\n0.486140 0.486140 0.541579 S\n0.449075 0.449075 0.652774 S\n0.393527 0.393527 0.819419 S\n0.337979 0.337979 0.986063 S\n0.300931 0.300931 0.097206 S\n0.245385 0.245385 0.263844 S\n0.189819 0.189819 0.430544 S\n0.134278 0.134278 0.597167 S\n0.097234 0.097234 0.708299 S\n0.023180 0.023180 0.930461 S\n",
"nsites": 36,
"nelements": 2,
"elements": [
"Zn",
"S"
],
"chemical_system": "S-Zn",
"density": 3.964783449262998,
"density_atomic": 0.0489904672479457,
"volume": 734.8368370891498,
"volume_molar": 12.292474634955692,
"formula_full": "Zn18 S18",
"formula_reduced": "ZnS",
"formula_anonymous": "AB",
"energy": -134.95259595,
"energy_per_atom": -3.748683220833333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -125.89859595,
"band_gap": 2.0046,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 2.74e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:34.912000Z",
"spacegroup": 160
},
{
"id": "mp-769201",
"created_at": "2022-09-04T14:46:31.113295Z",
"structure_string": "Li6 Cu6 H6 C6 O24\n1.0\n5.337032 -9.244011 0.000000\n5.337032 9.244011 0.000000\n0.000000 0.000000 5.943763\nLi Cu H C O\n6 6 6 6 24\ndirect\n0.161328 0.795631 0.750000 Li\n0.204369 0.365697 0.750000 Li\n0.365697 0.161328 0.250000 Li\n0.634303 0.838672 0.750000 Li\n0.795631 0.634303 0.250000 Li\n0.838672 0.204369 0.250000 Li\n0.000000 0.500000 0.500000 Cu\n0.000000 0.500000 0.000000 Cu\n0.500000 0.500000 0.500000 Cu\n0.500000 0.500000 0.000000 Cu\n0.500000 0.000000 0.500000 Cu\n0.500000 0.000000 0.000000 Cu\n0.203876 0.591596 0.750000 H\n0.387720 0.796124 0.750000 H\n0.408404 0.612280 0.750000 H\n0.591596 0.387720 0.250000 H\n0.612280 0.203876 0.250000 H\n0.796124 0.408404 0.250000 H\n0.191056 0.778613 0.250000 C\n0.221387 0.412443 0.250000 C\n0.587557 0.808944 0.250000 C\n0.412443 0.191056 0.750000 C\n0.778613 0.587557 0.750000 C\n0.808944 0.221387 0.750000 C\n0.148118 0.708585 0.441430 O\n0.148118 0.708585 0.058570 O\n0.274590 0.915458 0.250000 O\n0.116800 0.496901 0.750000 O\n0.084542 0.359132 0.250000 O\n0.380101 0.883200 0.750000 O\n0.291415 0.439533 0.441430 O\n0.291415 0.439533 0.058570 O\n0.560467 0.851882 0.058570 O\n0.560467 0.851882 0.441430 O\n0.503099 0.619899 0.750000 O\n0.640868 0.725410 0.250000 O\n0.359132 0.274590 0.750000 O\n0.496901 0.380101 0.250000 O\n0.439533 0.148118 0.558570 O\n0.439533 0.148118 0.941430 O\n0.708585 0.560467 0.941430 O\n0.708585 0.560467 0.558570 O\n0.619899 0.116800 0.250000 O\n0.915458 0.640868 0.750000 O\n0.883200 0.503099 0.250000 O\n0.725410 0.084542 0.750000 O\n0.851882 0.291415 0.941430 O\n0.851882 0.291415 0.558570 O\n",
"nsites": 48,
"nelements": 5,
"elements": [
"Li",
"Cu",
"H",
"C",
"O"
],
"chemical_system": "C-Cu-H-Li-O",
"density": 2.505821710300743,
"density_atomic": 0.08184449949226846,
"volume": 586.4780198763923,
"volume_molar": 7.358027475711901,
"formula_full": "Li6 Cu6 H6 C6 O24",
"formula_reduced": "LiCuHCO4",
"formula_anonymous": "ABCDE4",
"energy": -305.72578816,
"energy_per_atom": -6.369287253333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -289.23778816,
"band_gap": 0.3752000000000001,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 6.0487686,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:32.332000Z",
"spacegroup": 176
},
{
"id": "mp-1200217",
"created_at": "2022-09-04T14:46:30.214949Z",
"structure_string": "P4 H36 Pt4 C12 Cl8\n1.0\n10.996869 0.000000 0.000000\n0.000000 6.749072 0.000000\n0.000000 3.631180 11.452989\nP H Pt C Cl\n4 36 4 12 8\ndirect\n0.660337 0.797634 0.789828 P\n0.839663 0.797634 0.289828 P\n0.339663 0.202366 0.210172 P\n0.160337 0.202366 0.710172 P\n0.873632 0.886370 0.776119 H\n0.626368 0.886370 0.276119 H\n0.126368 0.113630 0.223881 H\n0.373632 0.113630 0.723881 H\n0.845368 0.650011 0.890620 H\n0.654632 0.650011 0.390620 H\n0.154632 0.349989 0.109380 H\n0.345368 0.349989 0.609380 H\n0.845684 0.649019 0.741888 H\n0.654316 0.649019 0.241888 H\n0.154316 0.350981 0.258112 H\n0.345684 0.350981 0.758112 H\n0.486338 0.569372 0.840296 H\n0.013662 0.569372 0.340296 H\n0.513662 0.430628 0.159704 H\n0.986338 0.430628 0.659704 H\n0.604483 0.458344 0.774273 H\n0.895517 0.458344 0.274273 H\n0.395517 0.541656 0.225727 H\n0.104483 0.541656 0.725727 H\n0.619386 0.458567 0.923024 H\n0.880614 0.458567 0.423024 H\n0.380614 0.541433 0.076976 H\n0.119386 0.541433 0.576976 H\n0.691961 0.034196 0.904944 H\n0.808039 0.034196 0.404944 H\n0.308039 0.965804 0.095056 H\n0.191961 0.965804 0.595056 H\n0.534213 0.970418 0.897934 H\n0.965787 0.970418 0.397934 H\n0.465787 0.029582 0.102066 H\n0.034213 0.029582 0.602066 H\n0.636018 0.786753 0.991426 H\n0.863982 0.786753 0.491426 H\n0.363982 0.213247 0.008574 H\n0.136018 0.213247 0.508574 H\n0.605299 0.002864 0.614612 Pt\n0.894701 0.002864 0.114612 Pt\n0.394701 0.997136 0.385388 Pt\n0.105299 0.997136 0.885388 Pt\n0.821988 0.740216 0.800552 C\n0.678012 0.740216 0.300552 C\n0.178012 0.259784 0.199448 C\n0.321988 0.259784 0.699448 C\n0.584953 0.545998 0.835881 C\n0.915047 0.545998 0.335881 C\n0.415047 0.454002 0.164119 C\n0.084953 0.454002 0.664119 C\n0.627374 0.909066 0.907152 C\n0.872626 0.909066 0.407152 C\n0.372626 0.090934 0.092848 C\n0.127374 0.090934 0.592848 C\n0.461654 0.774663 0.578589 Cl\n0.038346 0.774663 0.078589 Cl\n0.538346 0.225337 0.421411 Cl\n0.961654 0.225337 0.921411 Cl\n0.743810 0.250156 0.631084 Cl\n0.756190 0.250156 0.131084 Cl\n0.256190 0.749844 0.368916 Cl\n0.243810 0.749844 0.868916 Cl\n",
"nsites": 64,
"nelements": 5,
"elements": [
"P",
"H",
"Pt",
"C",
"Cl"
],
"chemical_system": "C-Cl-H-P-Pt",
"density": 2.6729369829957923,
"density_atomic": 0.07529185852964043,
"volume": 850.0255040829531,
"volume_molar": 7.998395679964841,
"formula_full": "P4 H36 Pt4 C12 Cl8",
"formula_reduced": "PH9PtC3Cl2",
"formula_anonymous": "ABC2D3E9",
"energy": -319.14165469,
"energy_per_atom": -4.98658835453125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -314.22965469,
"band_gap": 2.3994,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0022488,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:34.715000Z",
"spacegroup": 14
},
{
"id": "mp-1033269",
"created_at": "2022-09-04T14:46:31.228317Z",
"structure_string": "Hf1 Mg6 Cd1 O8\n1.0\n9.079358 0.000000 -0.000000\n-0.000000 4.461999 0.000000\n0.000000 0.000000 4.461999\nHf Mg Cd O\n1 6 1 8\ndirect\n0.500000 0.000000 0.000000 Hf\n-0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.500000 Mg\n0.239802 0.000000 0.500000 Mg\n0.760198 -0.000000 0.500000 Mg\n0.239802 0.500000 -0.000000 Mg\n0.760198 0.500000 0.000000 Mg\n-0.000000 0.000000 0.000000 Cd\n0.273949 -0.000000 -0.000000 O\n0.726051 0.000000 0.000000 O\n0.247719 0.500000 0.500000 O\n0.752281 0.500000 0.500000 O\n-0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.500000 O\n-0.000000 0.500000 0.000000 O\n0.500000 0.500000 0.000000 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Hf",
"Mg",
"Cd",
"O"
],
"chemical_system": "Cd-Hf-Mg-O",
"density": 5.187677342238925,
"density_atomic": 0.08851276440362554,
"volume": 180.76488863277024,
"volume_molar": 6.803697523826664,
"formula_full": "Hf1 Mg6 Cd1 O8",
"formula_reduced": "HfMg6CdO8",
"formula_anonymous": "ABC6D8",
"energy": -101.72082187,
"energy_per_atom": -6.357551366875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -96.22482187,
"band_gap": 4.3516,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0107065,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:34.678000Z",
"spacegroup": 123
},
{
"id": "mp-555687",
"created_at": "2022-09-04T14:46:30.202961Z",
"structure_string": "Na8 Dy4 Mo4 P4 O32\n1.0\n-3.478918 6.109590 9.104140\n3.478918 -6.109590 9.104140\n3.478918 6.109590 -9.104140\nNa Dy Mo P O\n8 4 4 4 32\ndirect\n0.709338 0.643357 0.046189 Na\n0.597168 0.143357 0.434019 Na\n0.209338 0.163149 0.065981 Na\n0.097168 0.663149 0.453811 Na\n0.902832 0.336851 0.546189 Na\n0.790662 0.836851 0.934019 Na\n0.290662 0.356643 0.953811 Na\n0.402832 0.856643 0.565981 Na\n0.677917 0.750000 0.427917 Dy\n0.322083 0.250000 0.572083 Dy\n0.177917 0.750000 0.927917 Dy\n0.822083 0.250000 0.072083 Dy\n0.427994 0.677994 0.750000 Mo\n0.072006 0.822006 0.250000 Mo\n0.572006 0.322006 0.250000 Mo\n0.927994 0.177994 0.750000 Mo\n0.569165 0.250000 0.819165 P\n0.430835 0.750000 0.180835 P\n0.930835 0.750000 0.680835 P\n0.069165 0.250000 0.319165 P\n0.640355 0.067555 0.723980 O\n0.438544 0.694721 0.269331 O\n0.561456 0.305279 0.730669 O\n0.846416 0.911568 0.515811 O\n0.938544 0.669212 0.743823 O\n0.656425 0.432445 0.072800 O\n0.862098 0.273247 0.671691 O\n0.140355 0.416374 0.572800 O\n0.061456 0.330788 0.256177 O\n0.156425 0.083626 0.223980 O\n0.653584 0.169394 0.065151 O\n0.895757 0.330606 0.984189 O\n0.425390 0.194721 0.756177 O\n0.362098 0.690407 0.588850 O\n0.843575 0.916374 0.776020 O\n0.346416 0.830606 0.934849 O\n0.137902 0.726753 0.328309 O\n0.574610 0.805279 0.243823 O\n0.343575 0.567555 0.927200 O\n0.104243 0.669394 0.015811 O\n0.859645 0.583626 0.427200 O\n0.898443 0.809593 0.171691 O\n0.074610 0.830788 0.769331 O\n0.398443 0.226753 0.088850 O\n0.637902 0.309593 0.411150 O\n0.604243 0.588432 0.434849 O\n0.101557 0.190407 0.828309 O\n0.925390 0.169212 0.230669 O\n0.395757 0.411568 0.565151 O\n0.359645 0.932445 0.276020 O\n0.601557 0.773247 0.911150 O\n0.153584 0.088432 0.484189 O\n",
"nsites": 52,
"nelements": 5,
"elements": [
"Na",
"Dy",
"Mo",
"P",
"O"
],
"chemical_system": "Dy-Mo-Na-O-P",
"density": 3.976483301255593,
"density_atomic": 0.06718126322529061,
"volume": 774.0253383688151,
"volume_molar": 8.964018345122373,
"formula_full": "Na8 Dy4 Mo4 P4 O32",
"formula_reduced": "Na2DyMoPO8",
"formula_anonymous": "ABCD2E8",
"energy": -396.65003427,
"energy_per_atom": -7.627885274423077,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -361.85803427,
"band_gap": 4.1408,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0058909,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:38.216000Z",
"spacegroup": 73
},
{
"id": "mp-770936",
"created_at": "2022-09-04T14:46:29.967165Z",
"structure_string": "Ba8 Sc8 O20\n1.0\n5.991375 0.000000 0.000000\n0.000000 6.134256 0.000000\n0.000000 0.000000 16.531593\nBa Sc O\n8 8 20\ndirect\n0.004573 0.515782 0.109008 Ba\n0.004573 0.515782 0.390992 Ba\n0.504573 0.984218 0.109008 Ba\n0.504573 0.984218 0.390992 Ba\n0.495427 0.015782 0.609008 Ba\n0.495427 0.015782 0.890992 Ba\n0.995427 0.484218 0.609008 Ba\n0.995427 0.484218 0.890992 Ba\n0.500000 0.500000 0.000000 Sc\n0.500000 0.500000 0.500000 Sc\n0.463321 0.570581 0.750000 Sc\n0.963321 0.929419 0.750000 Sc\n0.000000 0.000000 0.500000 Sc\n0.000000 0.000000 0.000000 Sc\n0.036679 0.070581 0.250000 Sc\n0.536679 0.429419 0.250000 Sc\n0.492908 0.546061 0.137855 O\n0.492908 0.546061 0.362145 O\n0.141083 0.653993 0.750000 O\n0.251830 0.752268 0.506833 O\n0.251830 0.752268 0.993167 O\n0.751830 0.747732 0.506833 O\n0.751830 0.747732 0.993167 O\n0.641083 0.846007 0.750000 O\n0.992908 0.953939 0.137855 O\n0.992908 0.953939 0.362145 O\n0.007092 0.046061 0.637855 O\n0.007092 0.046061 0.862145 O\n0.358917 0.153993 0.250000 O\n0.248170 0.252268 0.006833 O\n0.248170 0.252268 0.493167 O\n0.748170 0.247732 0.006833 O\n0.748170 0.247732 0.493167 O\n0.858917 0.346007 0.250000 O\n0.507092 0.453939 0.637855 O\n0.507092 0.453939 0.862145 O\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Ba",
"Sc",
"O"
],
"chemical_system": "Ba-O-Sc",
"density": 4.860031984740592,
"density_atomic": 0.05925150648289905,
"volume": 607.5794884707309,
"volume_molar": 10.163692229054273,
"formula_full": "Ba8 Sc8 O20",
"formula_reduced": "Ba2Sc2O5",
"formula_anonymous": "A2B2C5",
"energy": -290.98589627,
"energy_per_atom": -8.082941563055556,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -277.24589627,
"band_gap": 2.8133000000000004,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0014131,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:39.311000Z",
"spacegroup": 62
},
{
"id": "mp-552729",
"created_at": "2022-09-04T14:46:31.506240Z",
"structure_string": "K1 I1 O3\n1.0\n3.241109 -3.168042 0.000000\n3.241109 3.168042 0.000000\n0.144487 0.000000 4.529944\nK I O\n1 1 3\ndirect\n0.007002 0.007002 0.007002 K\n0.505063 0.505063 0.505063 I\n0.545792 0.545792 0.101250 O\n0.545792 0.101250 0.545792 O\n0.101250 0.545792 0.545792 O\n",
"nsites": 5,
"nelements": 3,
"elements": [
"K",
"I",
"O"
],
"chemical_system": "I-K-O",
"density": 3.8199479302959625,
"density_atomic": 0.05374803707680095,
"volume": 93.02665310093957,
"volume_molar": 11.204391988110972,
"formula_full": "K1 I1 O3",
"formula_reduced": "KIO3",
"formula_anonymous": "ABC3",
"energy": -24.305540460000003,
"energy_per_atom": -4.861108092,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -22.24454046,
"band_gap": 2.5682,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0001492,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:31.808000Z",
"spacegroup": 160
},
{
"id": "mp-6233",
"created_at": "2022-09-04T14:46:31.326739Z",
"structure_string": "Na2 Sr6 Ru2 O12\n1.0\n4.795753 -4.864748 0.000000\n4.795753 4.864748 0.000000\n-0.138983 0.000000 6.829766\nNa Sr Ru O\n2 6 2 12\ndirect\n0.250000 0.250000 0.250000 Na\n0.750000 0.750000 0.750000 Na\n0.750000 0.392021 0.107979 Sr\n0.107979 0.750000 0.392021 Sr\n0.392021 0.107979 0.750000 Sr\n0.250000 0.607979 0.892021 Sr\n0.892021 0.250000 0.607979 Sr\n0.607979 0.892021 0.250000 Sr\n0.000000 0.000000 0.000000 Ru\n0.500000 0.500000 0.500000 Ru\n0.444624 0.778332 0.575470 O\n0.575470 0.444624 0.778332 O\n0.778332 0.575470 0.444624 O\n0.055376 0.924530 0.721668 O\n0.721668 0.055376 0.924530 O\n0.924530 0.721668 0.055376 O\n0.555376 0.221668 0.424530 O\n0.424530 0.555376 0.221668 O\n0.221668 0.424530 0.555376 O\n0.944624 0.075470 0.278332 O\n0.075470 0.278332 0.944624 O\n0.278332 0.944624 0.075470 O\n",
"nsites": 22,
"nelements": 4,
"elements": [
"Na",
"Sr",
"Ru",
"O"
],
"chemical_system": "Na-O-Ru-Sr",
"density": 5.032663173171901,
"density_atomic": 0.06903505983323478,
"volume": 318.6786547754795,
"volume_molar": 8.72330780120629,
"formula_full": "Na2 Sr6 Ru2 O12",
"formula_reduced": "NaSr3RuO6",
"formula_anonymous": "ABC3D6",
"energy": -146.57301736,
"energy_per_atom": -6.662409879999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -138.32901736,
"band_gap": 0.5002,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 5.9990897,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:37.111000Z",
"spacegroup": 167
},
{
"id": "mp-1180367",
"created_at": "2022-09-04T14:46:35.231221Z",
"structure_string": "Nd4 C12 O40\n1.0\n9.488833 0.000000 0.000000\n0.000000 9.836421 0.000000\n0.000000 3.782242 11.055502\nNd C O\n4 12 40\ndirect\n0.578762 0.684852 0.142751 Nd\n0.078762 0.815148 0.857249 Nd\n0.421238 0.315148 0.857249 Nd\n0.921238 0.184852 0.142751 Nd\n0.397122 0.637375 0.482300 C\n0.897122 0.862625 0.517700 C\n0.602878 0.362625 0.517700 C\n0.102878 0.137375 0.482300 C\n0.426479 0.988076 0.031992 C\n0.926479 0.511924 0.968008 C\n0.573521 0.011924 0.968008 C\n0.073521 0.488076 0.031992 C\n0.417997 0.672032 0.866119 C\n0.917997 0.827968 0.133881 C\n0.582003 0.327968 0.133881 C\n0.082003 0.172032 0.866119 C\n0.423776 0.703859 0.381160 O\n0.923776 0.796141 0.618840 O\n0.576224 0.296141 0.618840 O\n0.076224 0.203859 0.381160 O\n0.195601 0.907580 0.372301 O\n0.695601 0.592420 0.627699 O\n0.804399 0.092420 0.627699 O\n0.304399 0.407580 0.372301 O\n0.371189 0.569483 0.582688 O\n0.871189 0.930517 0.417312 O\n0.628811 0.430517 0.417312 O\n0.128811 0.069483 0.582688 O\n0.405364 0.867028 0.112160 O\n0.905364 0.632972 0.887840 O\n0.594636 0.132972 0.887840 O\n0.094636 0.367028 0.112160 O\n0.660422 0.909487 0.001239 O\n0.160422 0.590513 0.998761 O\n0.339578 0.090513 0.998761 O\n0.839578 0.409487 0.001239 O\n0.493981 0.698016 0.944288 O\n0.993981 0.801984 0.055712 O\n0.506019 0.301984 0.055712 O\n0.006019 0.198016 0.944288 O\n0.584302 0.435481 0.169127 O\n0.084302 0.064519 0.830873 O\n0.415698 0.564519 0.830873 O\n0.915698 0.935481 0.169127 O\n0.294873 0.496109 0.270053 O\n0.794873 0.003891 0.729947 O\n0.705127 0.503891 0.729947 O\n0.205127 0.996109 0.270053 O\n0.725634 0.737280 0.275872 O\n0.225634 0.762720 0.724128 O\n0.274366 0.262720 0.724128 O\n0.774366 0.237280 0.275872 O\n0.828137 0.711167 0.189685 O\n0.328137 0.788833 0.810315 O\n0.171863 0.288833 0.810315 O\n0.671863 0.211167 0.189685 O\n",
"nsites": 56,
"nelements": 3,
"elements": [
"Nd",
"C",
"O"
],
"chemical_system": "C-Nd-O",
"density": 2.1902916412595355,
"density_atomic": 0.054269978299888985,
"volume": 1031.8780613942968,
"volume_molar": 11.096633808700673,
"formula_full": "Nd4 C12 O40",
"formula_reduced": "NdC3O10",
"formula_anonymous": "AB3C10",
"energy": -405.52243312,
"energy_per_atom": -7.241472020000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -399.08243312,
"band_gap": 0.5423,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 8.0018076,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:41.710000Z",
"spacegroup": 14
}
]
}