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_theoretical&page=12166",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-is_theoretical&page=12164",
"results": [
{
"id": "mp-20457",
"created_at": "2022-09-04T14:48:10.316864Z",
"structure_string": "In1 P1\n1.0\n0.000000 2.768834 2.768834\n2.768834 0.000000 2.768834\n2.768834 2.768834 0.000000\nIn P\n1 1\ndirect\n0.000000 0.000000 0.000000 In\n0.500000 0.500000 0.500000 P\n",
"nsites": 2,
"nelements": 2,
"elements": [
"In",
"P"
],
"chemical_system": "In-P",
"density": 5.702447935828025,
"density_atomic": 0.04710958107220805,
"volume": 42.454208984250236,
"volume_molar": 12.78326111788058,
"formula_full": "In1 P1",
"formula_reduced": "InP",
"formula_anonymous": "AB",
"energy": -8.10592574,
"energy_per_atom": -4.05296287,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -8.10592574,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0012054,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:30.841000Z",
"spacegroup": 225
},
{
"id": "mp-557310",
"created_at": "2022-09-04T14:48:17.259157Z",
"structure_string": "Li2 Y2 Mo4 O16\n1.0\n5.276242 0.000000 0.000000\n-2.625209 6.268764 0.000000\n-1.727187 -2.880978 9.963201\nLi Y Mo O\n2 2 4 16\ndirect\n0.664740 0.622353 0.874257 Li\n0.335260 0.377647 0.125743 Li\n0.623646 0.770707 0.438765 Y\n0.376354 0.229293 0.561235 Y\n0.101721 0.846871 0.204402 Mo\n0.898279 0.153129 0.795598 Mo\n0.163171 0.700538 0.678950 Mo\n0.836829 0.299462 0.321050 Mo\n0.707778 0.503466 0.294033 O\n0.980550 0.044155 0.635720 O\n0.800534 0.683226 0.069113 O\n0.292222 0.496534 0.705967 O\n0.705127 0.320021 0.763916 O\n0.199466 0.316774 0.930887 O\n0.019450 0.955845 0.364280 O\n0.376380 0.883248 0.586224 O\n0.794856 0.563127 0.567744 O\n0.876292 0.176585 0.170205 O\n0.205144 0.436873 0.432256 O\n0.623620 0.116752 0.413776 O\n0.674909 0.924192 0.842393 O\n0.294873 0.679979 0.236084 O\n0.325091 0.075808 0.157607 O\n0.123708 0.823415 0.829795 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Li",
"Y",
"Mo",
"O"
],
"chemical_system": "Li-Mo-O-Y",
"density": 4.189639297125079,
"density_atomic": 0.07282923075059552,
"volume": 329.538013139096,
"volume_molar": 8.268851253726524,
"formula_full": "Li2 Y2 Mo4 O16",
"formula_reduced": "LiY(MoO4)2",
"formula_anonymous": "ABC2D8",
"energy": -199.4289085,
"energy_per_atom": -8.309537854166667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -175.6289085,
"band_gap": 3.3563,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 3.93e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:51.488000Z",
"spacegroup": 2
},
{
"id": "mp-541975",
"created_at": "2022-09-04T14:48:10.339922Z",
"structure_string": "Rb12 Ta8 S44\n1.0\n8.149894 0.000000 0.000000\n0.000000 12.013702 0.000000\n0.000000 4.511294 19.152409\nRb Ta S\n12 8 44\ndirect\n0.827011 0.498169 0.659766 Rb\n0.327011 0.501831 0.840234 Rb\n0.172989 0.501831 0.340234 Rb\n0.672989 0.498169 0.159766 Rb\n0.811860 0.731407 0.884955 Rb\n0.311860 0.268593 0.615045 Rb\n0.188140 0.268593 0.115045 Rb\n0.688140 0.731407 0.384955 Rb\n0.843856 0.960291 0.643250 Rb\n0.343856 0.039709 0.856750 Rb\n0.156144 0.039709 0.356750 Rb\n0.656144 0.960291 0.143250 Rb\n0.359100 0.788976 0.662801 Ta\n0.859100 0.211024 0.837199 Ta\n0.640900 0.211024 0.337199 Ta\n0.140900 0.788976 0.162801 Ta\n0.226998 0.696326 0.507964 Ta\n0.726998 0.303674 0.992036 Ta\n0.773002 0.303674 0.492036 Ta\n0.273002 0.696326 0.007964 Ta\n0.570411 0.732588 0.735385 S\n0.070411 0.267412 0.764615 S\n0.429589 0.267412 0.264615 S\n0.929589 0.732588 0.235385 S\n0.278830 0.975129 0.685550 S\n0.778830 0.024871 0.814450 S\n0.721170 0.024871 0.314450 S\n0.221170 0.975129 0.185550 S\n0.428308 0.983847 0.597979 S\n0.928308 0.016153 0.902021 S\n0.571692 0.016153 0.402021 S\n0.071692 0.983847 0.097979 S\n0.109000 0.703730 0.721072 S\n0.609000 0.296270 0.778928 S\n0.891000 0.296270 0.278928 S\n0.391000 0.703730 0.221072 S\n0.226582 0.606412 0.659305 S\n0.726582 0.393588 0.840695 S\n0.773418 0.393588 0.340695 S\n0.273418 0.606412 0.159305 S\n0.495129 0.754369 0.552265 S\n0.995129 0.245631 0.947735 S\n0.504871 0.245631 0.447735 S\n0.004871 0.754369 0.052265 S\n0.479475 0.582422 0.547681 S\n0.979475 0.417578 0.952319 S\n0.520525 0.417578 0.452319 S\n0.020525 0.582422 0.047681 S\n0.130354 0.868240 0.542979 S\n0.630354 0.131760 0.957021 S\n0.869646 0.131760 0.457021 S\n0.369646 0.868240 0.042979 S\n0.946873 0.750464 0.531701 S\n0.446873 0.249536 0.968299 S\n0.053127 0.249536 0.468299 S\n0.553127 0.750464 0.031701 S\n0.263545 0.757772 0.392705 S\n0.763545 0.242228 0.107295 S\n0.736455 0.242228 0.607295 S\n0.236455 0.757772 0.892705 S\n0.124711 0.498393 0.513500 S\n0.624711 0.501607 0.986500 S\n0.875289 0.501607 0.486500 S\n0.375289 0.498393 0.013500 S\n",
"nsites": 64,
"nelements": 3,
"elements": [
"Rb",
"Ta",
"S"
],
"chemical_system": "Rb-S-Ta",
"density": 3.439397958340784,
"density_atomic": 0.034129329099699436,
"volume": 1875.219984929725,
"volume_molar": 17.645060476893565,
"formula_full": "Rb12 Ta8 S44",
"formula_reduced": "Rb3Ta2S11",
"formula_anonymous": "A2B3C11",
"energy": -365.79056095,
"energy_per_atom": -5.71547751484375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -343.65856095,
"band_gap": 1.3994,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0007484,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:24.796000Z",
"spacegroup": 14
},
{
"id": "mp-721058",
"created_at": "2022-09-04T14:48:10.344901Z",
"structure_string": "Co8 P8 H24 O32\n1.0\n7.972276 0.000000 0.000000\n0.000000 9.050080 0.000000\n0.000000 0.000000 10.216637\nCo P H O\n8 8 24 32\ndirect\n0.878128 0.592443 0.078560 Co\n0.121872 0.407557 0.578560 Co\n0.878128 0.907557 0.578560 Co\n0.121872 0.092443 0.078560 Co\n0.125995 0.405766 0.936922 Co\n0.874005 0.594234 0.436922 Co\n0.125995 0.094234 0.436922 Co\n0.874005 0.905766 0.936922 Co\n0.236103 0.746195 0.976172 P\n0.763897 0.253805 0.476172 P\n0.236103 0.753805 0.476172 P\n0.763897 0.246195 0.976172 P\n0.865988 0.593273 0.756036 P\n0.134012 0.406727 0.256036 P\n0.865988 0.906727 0.256036 P\n0.134012 0.093273 0.756036 P\n0.263463 0.720754 0.841978 H\n0.736537 0.279246 0.341978 H\n0.263463 0.779246 0.341978 H\n0.736537 0.220754 0.841978 H\n0.733498 0.491748 0.754051 H\n0.266502 0.508252 0.254051 H\n0.733498 0.008252 0.254051 H\n0.266502 0.991748 0.754051 H\n0.536444 0.624913 0.094438 H\n0.463556 0.375087 0.594438 H\n0.536444 0.875087 0.594438 H\n0.463556 0.124913 0.094438 H\n0.592700 0.451895 0.102916 H\n0.407300 0.548105 0.602916 H\n0.592700 0.048105 0.602916 H\n0.407300 0.951895 0.102916 H\n0.449285 0.360582 0.935923 H\n0.550715 0.639418 0.435923 H\n0.449285 0.139418 0.435923 H\n0.550715 0.860582 0.935923 H\n0.607116 0.562904 0.298820 H\n0.392884 0.437096 0.798820 H\n0.607116 0.937096 0.798820 H\n0.392884 0.062904 0.298820 H\n0.618862 0.554011 0.133464 O\n0.381138 0.445989 0.633464 O\n0.618862 0.945989 0.633464 O\n0.381138 0.054011 0.133464 O\n0.376535 0.436555 0.895591 O\n0.623465 0.563445 0.395591 O\n0.376535 0.063445 0.395591 O\n0.623465 0.936555 0.895591 O\n0.136573 0.612137 0.029492 O\n0.863427 0.387863 0.529492 O\n0.136573 0.887863 0.529492 O\n0.863427 0.112137 0.029492 O\n0.406649 0.769308 0.042809 O\n0.593351 0.230692 0.542809 O\n0.406649 0.730692 0.542809 O\n0.593351 0.269308 0.042809 O\n0.871559 0.388801 0.982804 O\n0.128441 0.611199 0.482804 O\n0.871559 0.111199 0.482804 O\n0.128441 0.888801 0.982804 O\n0.845671 0.685551 0.882213 O\n0.154329 0.314449 0.382213 O\n0.845671 0.814449 0.382213 O\n0.154329 0.185551 0.882213 O\n0.842625 0.810505 0.132324 O\n0.157375 0.189495 0.632324 O\n0.842625 0.689495 0.632324 O\n0.157375 0.310505 0.132324 O\n0.966580 0.495274 0.254747 O\n0.033420 0.504726 0.754747 O\n0.966580 0.004726 0.754747 O\n0.033420 0.995274 0.254747 O\n",
"nsites": 72,
"nelements": 4,
"elements": [
"Co",
"P",
"H",
"O"
],
"chemical_system": "Co-H-O-P",
"density": 2.828120180349982,
"density_atomic": 0.0976764325825842,
"volume": 737.1276580880951,
"volume_molar": 6.165397937632864,
"formula_full": "Co8 P8 H24 O32",
"formula_reduced": "CoPH3O4",
"formula_anonymous": "ABC3D4",
"energy": -456.07270201,
"energy_per_atom": -6.3343430834722225,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -420.98470201,
"band_gap": 0.0005999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 24.0000005,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:29.254000Z",
"spacegroup": 29
},
{
"id": "mp-24227",
"created_at": "2022-09-04T14:48:13.287565Z",
"structure_string": "H8 Pt1 N2 Cl6\n1.0\n0.000000 5.006065 5.006065\n5.006065 0.000000 5.006065\n5.006065 5.006065 0.000000\nH Pt N Cl\n8 1 2 6\ndirect\n0.690449 0.928652 0.690449 H\n0.309551 0.309551 0.309551 H\n0.071348 0.309551 0.309551 H\n0.309551 0.309551 0.071348 H\n0.928652 0.690449 0.690449 H\n0.690449 0.690449 0.928652 H\n0.690449 0.690449 0.690449 H\n0.309551 0.071348 0.309551 H\n0.000000 0.000000 0.000000 Pt\n0.750000 0.750000 0.750000 N\n0.250000 0.250000 0.250000 N\n0.764909 0.764909 0.235091 Cl\n0.764909 0.235091 0.764909 Cl\n0.235091 0.764909 0.235091 Cl\n0.235091 0.764909 0.764909 Cl\n0.764909 0.235091 0.235091 Cl\n0.235091 0.235091 0.764909 Cl\n",
"nsites": 17,
"nelements": 4,
"elements": [
"H",
"Pt",
"N",
"Cl"
],
"chemical_system": "Cl-H-N-Pt",
"density": 2.937610214262392,
"density_atomic": 0.06775314710711246,
"volume": 250.91085397294273,
"volume_molar": 8.888355769628625,
"formula_full": "H8 Pt1 N2 Cl6",
"formula_reduced": "H8Pt(NCl3)2",
"formula_anonymous": "AB2C6D8",
"energy": -75.43995478,
"energy_per_atom": -4.4376443988235295,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -71.03395478,
"band_gap": 1.7803,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0009462,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:35.967000Z",
"spacegroup": 225
},
{
"id": "mp-12911",
"created_at": "2022-09-04T14:48:10.777194Z",
"structure_string": "Ba2 La1 Ru1 O6\n1.0\n5.249095 -3.070345 0.000000\n5.249095 3.070345 0.000000\n3.453162 0.000000 5.005565\nBa La Ru O\n2 1 1 6\ndirect\n0.252029 0.252029 0.252029 Ba\n0.747971 0.747971 0.747971 Ba\n0.000000 0.000000 0.000000 La\n0.500000 0.500000 0.500000 Ru\n0.724899 0.228033 0.315529 O\n0.228033 0.315529 0.724899 O\n0.315529 0.724899 0.228033 O\n0.275101 0.771967 0.684471 O\n0.684471 0.275101 0.771967 O\n0.771967 0.684471 0.275101 O\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Ba",
"La",
"Ru",
"O"
],
"chemical_system": "Ba-La-O-Ru",
"density": 6.284483432539392,
"density_atomic": 0.06197910325633428,
"volume": 161.3447028854519,
"volume_molar": 9.716405116565696,
"formula_full": "Ba2 La1 Ru1 O6",
"formula_reduced": "Ba2LaRuO6",
"formula_anonymous": "ABC2D6",
"energy": -75.54034182,
"energy_per_atom": -7.554034182,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -71.41834182,
"band_gap": 0.2436999999999995,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 3.0000327,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:33.307000Z",
"spacegroup": 148
},
{
"id": "mp-707129",
"created_at": "2022-09-04T14:48:12.611386Z",
"structure_string": "Ca6 B12 H32 O40\n1.0\n4.798420 6.598083 0.000000\n-4.798420 6.598083 0.000000\n0.000000 6.571874 11.931804\nCa B H O\n6 12 32 40\ndirect\n0.751264 0.248736 0.750000 Ca\n0.248736 0.751264 0.250000 Ca\n0.752592 0.570606 0.069461 Ca\n0.429394 0.247408 0.430539 Ca\n0.247408 0.429394 0.930539 Ca\n0.570606 0.752592 0.569461 Ca\n0.401212 0.077022 0.667996 B\n0.922978 0.598788 0.832004 B\n0.598788 0.922978 0.332004 B\n0.077022 0.401212 0.167996 B\n0.430882 0.382259 0.657774 B\n0.617741 0.569118 0.842226 B\n0.569118 0.617741 0.342226 B\n0.382259 0.430882 0.157774 B\n0.406253 0.105719 0.843373 B\n0.894281 0.593747 0.656627 B\n0.593747 0.894281 0.156627 B\n0.105719 0.406253 0.343373 B\n0.041130 0.348867 0.512805 H\n0.651133 0.958870 0.987195 H\n0.958870 0.651133 0.487195 H\n0.348867 0.041130 0.012805 H\n0.659419 0.390110 0.517929 H\n0.609890 0.340581 0.982071 H\n0.340581 0.609890 0.482071 H\n0.390110 0.659419 0.017929 H\n0.183833 0.003966 0.658012 H\n0.996034 0.816167 0.841988 H\n0.816167 0.996034 0.341988 H\n0.003966 0.183833 0.158012 H\n0.206549 0.601240 0.666385 H\n0.398760 0.793451 0.833615 H\n0.793451 0.398760 0.333615 H\n0.601240 0.206549 0.166385 H\n0.688563 0.028230 0.628363 H\n0.971770 0.311437 0.871637 H\n0.311437 0.971770 0.371637 H\n0.028230 0.688563 0.128363 H\n0.956493 0.890715 0.657295 H\n0.109285 0.043507 0.842705 H\n0.043507 0.109285 0.342705 H\n0.890715 0.956493 0.157295 H\n0.006541 0.083663 0.564416 H\n0.916337 0.993459 0.935584 H\n0.993459 0.916337 0.435584 H\n0.083663 0.006541 0.064416 H\n0.119142 0.373879 0.643993 H\n0.626121 0.880858 0.856007 H\n0.880858 0.626121 0.356007 H\n0.373879 0.119142 0.143993 H\n0.359631 0.277794 0.621175 O\n0.722206 0.640369 0.878825 O\n0.640369 0.722206 0.378825 O\n0.277794 0.359631 0.121175 O\n0.420017 0.298697 0.778153 O\n0.701303 0.579983 0.721847 O\n0.579983 0.701303 0.221847 O\n0.298697 0.420017 0.278153 O\n0.280866 0.101606 0.958417 O\n0.898394 0.719134 0.541583 O\n0.719134 0.898394 0.041583 O\n0.101606 0.280866 0.458417 O\n0.609209 0.370708 0.904891 O\n0.629292 0.390791 0.595109 O\n0.390791 0.629292 0.095109 O\n0.370708 0.609209 0.404891 O\n0.341941 0.021487 0.791400 O\n0.978513 0.658059 0.708600 O\n0.658059 0.978513 0.208600 O\n0.021487 0.341941 0.291400 O\n0.314938 0.993414 0.626138 O\n0.006586 0.685062 0.873862 O\n0.685062 0.006586 0.373862 O\n0.993414 0.314938 0.126138 O\n0.424690 0.658674 0.868167 O\n0.341326 0.575310 0.631833 O\n0.575310 0.341326 0.131833 O\n0.658674 0.424690 0.368167 O\n0.592269 0.002332 0.614723 O\n0.997668 0.407731 0.885277 O\n0.407731 0.997668 0.385277 O\n0.002332 0.592269 0.114723 O\n0.938912 0.024404 0.643284 O\n0.975596 0.061087 0.856716 O\n0.061087 0.975596 0.356716 O\n0.024404 0.938912 0.143284 O\n0.591662 0.009393 0.854829 O\n0.990607 0.408338 0.645171 O\n0.408338 0.990607 0.145171 O\n0.009393 0.591662 0.354829 O\n",
"nsites": 90,
"nelements": 4,
"elements": [
"Ca",
"B",
"H",
"O"
],
"chemical_system": "B-Ca-H-O",
"density": 2.291099195477894,
"density_atomic": 0.1191215594004427,
"volume": 755.530740639931,
"volume_molar": 5.055458298489686,
"formula_full": "Ca6 B12 H32 O40",
"formula_reduced": "Ca3B6(H4O5)4",
"formula_anonymous": "A3B6C16D20",
"energy": -590.6690148600001,
"energy_per_atom": -6.562989054000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -563.18901486,
"band_gap": 5.4566,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.76e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:33.952000Z",
"spacegroup": 15
},
{
"id": "mp-6766",
"created_at": "2022-09-04T14:48:10.355841Z",
"structure_string": "Ca2 Mg2 Si4 O12\n1.0\n4.514953 4.945850 0.000000\n-4.514953 4.945850 0.000000\n0.000000 1.504845 5.112973\nCa Mg Si O\n2 2 4 12\ndirect\n0.701090 0.298910 0.750000 Ca\n0.298910 0.701090 0.250000 Ca\n0.092425 0.907575 0.750000 Mg\n0.907575 0.092425 0.250000 Mg\n0.806915 0.620611 0.232704 Si\n0.193085 0.379389 0.767296 Si\n0.379389 0.193085 0.267296 Si\n0.620611 0.806915 0.732704 Si\n0.364947 0.334800 0.497898 O\n0.665200 0.635053 0.002102 O\n0.635053 0.665200 0.502102 O\n0.334800 0.364947 0.997898 O\n0.611896 0.113313 0.180134 O\n0.886687 0.388104 0.319866 O\n0.388104 0.886687 0.819866 O\n0.113313 0.611896 0.680134 O\n0.027710 0.203315 0.857162 O\n0.796685 0.972290 0.642838 O\n0.972290 0.796685 0.142838 O\n0.203315 0.027710 0.357162 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Ca",
"Mg",
"Si",
"O"
],
"chemical_system": "Ca-Mg-O-Si",
"density": 3.1494913064383816,
"density_atomic": 0.08758552270659722,
"volume": 228.3482404620454,
"volume_molar": 6.8757262318038235,
"formula_full": "Ca2 Mg2 Si4 O12",
"formula_reduced": "CaMg(SiO3)2",
"formula_anonymous": "ABC2D6",
"energy": -155.22623753,
"energy_per_atom": -7.7613118765,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -146.98223753,
"band_gap": 4.9716,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0007378,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:29.626000Z",
"spacegroup": 15
},
{
"id": "mp-695992",
"created_at": "2022-09-04T14:48:17.419251Z",
"structure_string": "Li4 H8 Br4 O20\n1.0\n2.790405 8.391242 0.000000\n-2.790405 8.391242 0.000000\n0.000000 2.774640 10.683011\nLi H Br O\n4 8 4 20\ndirect\n0.000000 0.500000 0.500000 Li\n0.500000 0.000000 0.000000 Li\n0.461137 0.538863 0.250000 Li\n0.538863 0.461137 0.750000 Li\n0.634801 0.609601 0.848992 H\n0.390399 0.365199 0.651008 H\n0.365199 0.390399 0.151008 H\n0.609601 0.634801 0.348992 H\n0.035353 0.337482 0.038998 H\n0.662518 0.964647 0.461002 H\n0.964647 0.662518 0.961002 H\n0.337482 0.035353 0.538998 H\n0.824724 0.900461 0.235024 Br\n0.099539 0.175276 0.264976 Br\n0.175276 0.099539 0.764976 Br\n0.900461 0.824724 0.735024 Br\n0.737129 0.832580 0.414137 O\n0.167420 0.262871 0.085863 O\n0.262871 0.167420 0.585863 O\n0.832580 0.737129 0.914137 O\n0.675265 0.942573 0.137572 O\n0.057427 0.324735 0.362428 O\n0.324735 0.057427 0.862428 O\n0.942573 0.675265 0.637572 O\n0.189374 0.726882 0.129119 O\n0.273118 0.810626 0.370881 O\n0.810626 0.273118 0.870881 O\n0.726882 0.189374 0.629119 O\n0.628163 0.198182 0.257746 O\n0.801818 0.371837 0.242254 O\n0.371837 0.801818 0.742254 O\n0.198182 0.628163 0.757746 O\n0.456574 0.766136 0.403772 O\n0.233864 0.543426 0.096228 O\n0.543426 0.233864 0.596228 O\n0.766136 0.456574 0.903772 O\n",
"nsites": 36,
"nelements": 4,
"elements": [
"Li",
"H",
"Br",
"O"
],
"chemical_system": "Br-H-Li-O",
"density": 2.241884644758109,
"density_atomic": 0.0719590368703753,
"volume": 500.28462811209164,
"volume_molar": 8.368845695986858,
"formula_full": "Li4 H8 Br4 O20",
"formula_reduced": "LiH2BrO5",
"formula_anonymous": "ABC2D5",
"energy": -169.26053172000002,
"energy_per_atom": -4.701681436666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -155.52053172,
"band_gap": 1.8113,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.002967,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:38.162000Z",
"spacegroup": 15
},
{
"id": "mp-1200957",
"created_at": "2022-09-04T14:48:10.383084Z",
"structure_string": "V4 In4 Te8 O32\n1.0\n0.000000 -5.265432 0.000000\n-8.068336 0.000000 0.625549\n0.071649 0.000000 -17.023746\nV In Te O\n4 4 8 32\ndirect\n0.202978 0.856588 0.574378 V\n0.297022 0.356588 0.074378 V\n0.797022 0.143412 0.425622 V\n0.702978 0.643412 0.925622 V\n0.722986 0.653808 0.674258 In\n0.777014 0.153808 0.174258 In\n0.277014 0.346192 0.325742 In\n0.222986 0.846192 0.825742 In\n0.245011 0.436161 0.777790 Te\n0.254989 0.936161 0.277790 Te\n0.754989 0.563839 0.222210 Te\n0.745011 0.063839 0.722210 Te\n0.140678 0.362184 0.569256 Te\n0.359322 0.862184 0.069256 Te\n0.859322 0.637816 0.430744 Te\n0.640678 0.137816 0.930744 Te\n0.532317 0.447415 0.712612 O\n0.967683 0.947415 0.212612 O\n0.467683 0.552585 0.287388 O\n0.032317 0.052585 0.787388 O\n0.895083 0.536609 0.569733 O\n0.604917 0.036609 0.069733 O\n0.104917 0.463391 0.430267 O\n0.395083 0.963391 0.930267 O\n0.931259 0.879700 0.641620 O\n0.568741 0.379700 0.141620 O\n0.068741 0.120300 0.358380 O\n0.431259 0.620300 0.858380 O\n0.566321 0.864265 0.748143 O\n0.933679 0.364265 0.248143 O\n0.433679 0.135735 0.251857 O\n0.066321 0.635735 0.751857 O\n0.397656 0.696199 0.596776 O\n0.102344 0.196199 0.096776 O\n0.602344 0.303801 0.403224 O\n0.897656 0.803801 0.903224 O\n0.061355 0.317318 0.676938 O\n0.438645 0.817318 0.176938 O\n0.938645 0.682682 0.323062 O\n0.561355 0.182682 0.823062 O\n0.912901 0.188188 0.527850 O\n0.587099 0.688188 0.027850 O\n0.087099 0.811812 0.472150 O\n0.412901 0.311812 0.972150 O\n0.368088 0.030033 0.583155 O\n0.131912 0.530033 0.083155 O\n0.631912 0.969967 0.416845 O\n0.868088 0.469967 0.916845 O\n",
"nsites": 48,
"nelements": 4,
"elements": [
"V",
"In",
"Te",
"O"
],
"chemical_system": "In-O-Te-V",
"density": 5.043293229237598,
"density_atomic": 0.0663910994424556,
"volume": 722.9884789241055,
"volume_molar": 9.070704974873452,
"formula_full": "V4 In4 Te8 O32",
"formula_reduced": "VIn(TeO4)2",
"formula_anonymous": "ABC2D8",
"energy": -320.24765325,
"energy_per_atom": -6.671826109375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -291.46365325,
"band_gap": 2.9841,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0007644,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:24.540000Z",
"spacegroup": 14
},
{
"id": "mp-705033",
"created_at": "2022-09-04T14:48:10.390753Z",
"structure_string": "Cr8 As4 C40 Cl4 O40\n1.0\n11.611080 0.000000 0.000000\n0.000000 7.101971 0.000000\n0.000000 6.661279 20.622568\nCr As C Cl O\n8 4 40 4 40\ndirect\n0.644558 0.134359 0.285693 Cr\n0.744475 0.757359 0.980089 Cr\n0.244475 0.242641 0.519911 Cr\n0.255525 0.242641 0.019911 Cr\n0.755525 0.757359 0.480089 Cr\n0.855442 0.134359 0.785693 Cr\n0.144558 0.865641 0.214307 Cr\n0.355442 0.865641 0.714307 Cr\n0.265630 0.999018 0.123266 As\n0.765630 0.000982 0.376734 As\n0.734370 0.000982 0.876734 As\n0.234370 0.999018 0.623266 As\n0.462673 0.789221 0.658388 C\n0.751227 0.554460 0.938443 C\n0.757818 0.953919 0.525378 C\n0.572000 0.879554 0.306222 C\n0.250476 0.950283 0.769508 C\n0.742182 0.953919 0.025378 C\n0.537327 0.210779 0.341612 C\n0.958494 0.241900 0.714547 C\n0.277035 0.615083 0.734289 C\n0.909034 0.771571 0.974398 C\n0.928000 0.879554 0.806222 C\n0.249524 0.950283 0.269508 C\n0.742417 0.556159 0.562132 C\n0.257818 0.046081 0.974622 C\n0.757583 0.556159 0.062132 C\n0.242417 0.443841 0.937868 C\n0.920489 0.739939 0.485040 C\n0.748773 0.554460 0.438443 C\n0.750476 0.049717 0.730492 C\n0.037327 0.789221 0.158388 C\n0.722965 0.384917 0.265711 C\n0.222965 0.615083 0.234289 C\n0.041506 0.758100 0.285453 C\n0.428000 0.120446 0.693778 C\n0.777035 0.384917 0.765711 C\n0.251227 0.445540 0.561557 C\n0.579511 0.739939 0.985040 C\n0.079511 0.260061 0.514960 C\n0.458494 0.758100 0.785453 C\n0.541506 0.241900 0.214547 C\n0.072000 0.120446 0.193778 C\n0.749524 0.049717 0.230492 C\n0.420489 0.260061 0.014960 C\n0.257583 0.443841 0.437868 C\n0.962673 0.210779 0.841612 C\n0.090966 0.228429 0.025602 C\n0.590966 0.771571 0.474398 C\n0.242182 0.046081 0.474622 C\n0.248773 0.445540 0.061557 C\n0.409034 0.228429 0.525602 C\n0.059772 0.859357 0.642153 Cl\n0.440228 0.859357 0.142153 Cl\n0.940228 0.140643 0.357847 Cl\n0.559772 0.140643 0.857847 Cl\n0.759043 0.430954 0.913874 O\n0.741457 0.066982 0.054024 O\n0.811850 0.994387 0.198063 O\n0.265270 0.565141 0.388026 O\n0.969941 0.723725 0.818515 O\n0.241457 0.933018 0.445976 O\n0.469941 0.276275 0.681485 O\n0.471572 0.253998 0.375237 O\n0.240957 0.569046 0.086126 O\n0.971572 0.746002 0.124763 O\n0.758543 0.066982 0.554024 O\n0.480045 0.726855 0.988678 O\n0.530059 0.723725 0.318515 O\n0.688150 0.994387 0.698063 O\n0.230422 0.463493 0.746684 O\n0.479543 0.309987 0.171385 O\n0.740957 0.430954 0.413874 O\n0.269578 0.463493 0.246684 O\n0.030059 0.276275 0.181485 O\n0.258543 0.933018 0.945976 O\n0.979543 0.690013 0.328615 O\n0.490904 0.772844 0.471997 O\n0.234730 0.565141 0.888026 O\n0.734730 0.434859 0.611974 O\n0.519955 0.273145 0.011322 O\n0.259043 0.569046 0.586126 O\n0.028428 0.253998 0.875237 O\n0.765270 0.434859 0.111974 O\n0.730422 0.536507 0.753316 O\n0.520457 0.690013 0.828615 O\n0.188150 0.005613 0.801937 O\n0.990904 0.227156 0.028003 O\n0.019955 0.726855 0.488678 O\n0.528428 0.746002 0.624763 O\n0.311850 0.005613 0.301937 O\n0.769578 0.536507 0.253316 O\n0.980045 0.273145 0.511322 O\n0.009096 0.772844 0.971997 O\n0.020457 0.309987 0.671385 O\n0.509096 0.227156 0.528003 O\n",
"nsites": 96,
"nelements": 5,
"elements": [
"Cr",
"As",
"C",
"Cl",
"O"
],
"chemical_system": "As-C-Cl-Cr-O",
"density": 1.9313138187774805,
"density_atomic": 0.056451693747971064,
"volume": 1700.5689931748122,
"volume_molar": 10.667776926031454,
"formula_full": "Cr8 As4 C40 Cl4 O40",
"formula_reduced": "Cr2AsC10ClO10",
"formula_anonymous": "ABC2D10E10",
"energy": -746.84154358,
"energy_per_atom": -7.779599412291667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -700.91354358,
"band_gap": 1.3894000000000002,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0106075,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:25.080000Z",
"spacegroup": 14
},
{
"id": "mp-1087509",
"created_at": "2022-09-04T14:48:12.614481Z",
"structure_string": "P8 Os2\n1.0\n4.710515 0.000000 0.000000\n0.000000 4.724112 0.000000\n0.000000 1.197461 7.052748\nP Os\n8 2\ndirect\n0.190343 0.215768 0.251397 P\n0.690343 0.784232 0.248603 P\n0.809657 0.784232 0.748603 P\n0.309657 0.215768 0.751397 P\n0.651983 0.377382 0.911179 P\n0.151983 0.622618 0.588821 P\n0.348017 0.622618 0.088821 P\n0.848017 0.377382 0.411179 P\n0.500000 0.000000 0.500000 Os\n0.000000 0.000000 0.000000 Os\n",
"nsites": 10,
"nelements": 2,
"elements": [
"P",
"Os"
],
"chemical_system": "Os-P",
"density": 6.6471383519266825,
"density_atomic": 0.0637166680517792,
"volume": 156.94480433084675,
"volume_molar": 9.451437032310167,
"formula_full": "P8 Os2",
"formula_reduced": "P4Os",
"formula_anonymous": "AB4",
"energy": -69.40008406,
"energy_per_atom": -6.940008406,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -69.40008406,
"band_gap": 0.6720999999999995,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 4.45e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:41.272000Z",
"spacegroup": 14
}
]
}