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=volume&page=11453",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=volume&page=11451",
"results": [
{
"id": "mp-1183033",
"created_at": "2022-09-04T14:44:30.977913Z",
"structure_string": "Ag16 S16 O64\n1.0\n7.879210 0.000000 0.000000\n0.000000 10.677467 0.000000\n0.000000 0.363976 15.202295\nAg S O\n16 16 64\ndirect\n0.490194 0.345555 0.889602 Ag\n0.990194 0.154445 0.110398 Ag\n0.509806 0.654445 0.110398 Ag\n0.009806 0.845555 0.889602 Ag\n0.010668 0.347057 0.893894 Ag\n0.510668 0.152943 0.106106 Ag\n0.989332 0.652943 0.106106 Ag\n0.489332 0.847057 0.893894 Ag\n0.510898 0.594852 0.608828 Ag\n0.010898 0.905148 0.391172 Ag\n0.489102 0.405148 0.391172 Ag\n0.989102 0.094852 0.608828 Ag\n0.996686 0.597788 0.613542 Ag\n0.496686 0.902212 0.386458 Ag\n0.003314 0.402212 0.386458 Ag\n0.503314 0.097788 0.613542 Ag\n0.767294 0.359129 0.704586 S\n0.267294 0.140871 0.295414 S\n0.232706 0.640871 0.295414 S\n0.732706 0.859129 0.704586 S\n0.261565 0.599516 0.797626 S\n0.761565 0.900484 0.202374 S\n0.738435 0.400484 0.202374 S\n0.238435 0.099516 0.797626 S\n0.757414 0.592626 0.927361 S\n0.257414 0.907374 0.072639 S\n0.242586 0.407374 0.072639 S\n0.742586 0.092626 0.927361 S\n0.256968 0.336256 0.571857 S\n0.756968 0.163744 0.428143 S\n0.743032 0.663744 0.428143 S\n0.243032 0.836256 0.571857 S\n0.772003 0.482938 0.651508 O\n0.272003 0.017062 0.348492 O\n0.227997 0.517062 0.348492 O\n0.727997 0.982938 0.651508 O\n0.765324 0.253433 0.643604 O\n0.265324 0.246567 0.356396 O\n0.234676 0.746567 0.356396 O\n0.734676 0.753433 0.643604 O\n0.607732 0.364326 0.755553 O\n0.107732 0.135674 0.244447 O\n0.392268 0.635674 0.244447 O\n0.892268 0.864326 0.755553 O\n0.924524 0.351366 0.758142 O\n0.424524 0.148634 0.241858 O\n0.075476 0.648634 0.241858 O\n0.575476 0.851366 0.758142 O\n0.260518 0.710844 0.856534 O\n0.760518 0.789156 0.143466 O\n0.739482 0.289156 0.143466 O\n0.239482 0.210844 0.856534 O\n0.097858 0.599570 0.749061 O\n0.597858 0.900430 0.250939 O\n0.902142 0.400430 0.250939 O\n0.402142 0.099570 0.749061 O\n0.267954 0.480889 0.852318 O\n0.767954 0.019111 0.147682 O\n0.732046 0.519111 0.147682 O\n0.232046 0.980889 0.852318 O\n0.415121 0.610401 0.742264 O\n0.915121 0.889599 0.257736 O\n0.584879 0.389599 0.257736 O\n0.084879 0.110401 0.742264 O\n0.755292 0.622647 0.834154 O\n0.255292 0.877353 0.165846 O\n0.244708 0.377353 0.165846 O\n0.744708 0.122647 0.834154 O\n0.775869 0.455083 0.947775 O\n0.275869 0.044917 0.052225 O\n0.224131 0.544917 0.052225 O\n0.724131 0.955083 0.947775 O\n0.908601 0.661461 0.966930 O\n0.408601 0.838539 0.033070 O\n0.091399 0.338539 0.033070 O\n0.591399 0.161461 0.966930 O\n0.597006 0.637801 0.969249 O\n0.097006 0.862199 0.030751 O\n0.402994 0.362199 0.030751 O\n0.902994 0.137801 0.969249 O\n0.253714 0.372036 0.663003 O\n0.753714 0.127964 0.336997 O\n0.746286 0.627964 0.336997 O\n0.246286 0.872036 0.663003 O\n0.098147 0.378694 0.526388 O\n0.598147 0.121306 0.473612 O\n0.901853 0.621306 0.473612 O\n0.401853 0.878694 0.526388 O\n0.411933 0.395525 0.529364 O\n0.911933 0.104475 0.470636 O\n0.588067 0.604475 0.470636 O\n0.088067 0.895525 0.529364 O\n0.268442 0.194677 0.562603 O\n0.768442 0.305323 0.437397 O\n0.731558 0.805323 0.437397 O\n0.231558 0.694677 0.562603 O\n",
"nsites": 96,
"nelements": 3,
"elements": [
"Ag",
"S",
"O"
],
"chemical_system": "Ag-O-S",
"density": 4.236350002217609,
"density_atomic": 0.07506045000793539,
"volume": 1278.9691507291907,
"volume_molar": 8.023054430613378,
"formula_full": "Ag16 S16 O64",
"formula_reduced": "AgSO4",
"formula_anonymous": "ABC4",
"energy": -556.68531017,
"energy_per_atom": -5.798805314270833,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -512.71731017,
"band_gap": 0.0651999999999999,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0018423,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:41.492000Z",
"spacegroup": 14
},
{
"id": "mp-1228656",
"created_at": "2022-09-04T14:42:24.555245Z",
"structure_string": "Ba8 Ge43\n1.0\n7.669055 -7.681938 0.000000\n7.669055 7.681938 0.000000\n-0.025789 0.000000 10.854764\nBa Ge\n8 43\ndirect\n0.747861 0.747861 0.747861 Ba\n0.252139 0.252139 0.252139 Ba\n0.000000 0.744111 0.255889 Ba\n0.744111 0.255889 0.000000 Ba\n0.255889 0.000000 0.744111 Ba\n0.500000 0.743421 0.256579 Ba\n0.743421 0.256579 0.500000 Ba\n0.256579 0.500000 0.743421 Ba\n0.748995 0.862535 0.056800 Ge\n0.862535 0.056800 0.748995 Ge\n0.056800 0.748995 0.862535 Ge\n0.749684 0.622856 0.421768 Ge\n0.622856 0.421768 0.749684 Ge\n0.421768 0.749684 0.622856 Ge\n0.749129 0.863497 0.445093 Ge\n0.623090 0.085408 0.750069 Ge\n0.750069 0.623090 0.085408 Ge\n0.863497 0.445093 0.749129 Ge\n0.085408 0.750069 0.623090 Ge\n0.445093 0.749129 0.863497 Ge\n0.914592 0.376910 0.249931 Ge\n0.250871 0.554907 0.136503 Ge\n0.137465 0.251005 0.943200 Ge\n0.554907 0.136503 0.250871 Ge\n0.249931 0.914592 0.376910 Ge\n0.377144 0.250316 0.578232 Ge\n0.578232 0.377144 0.250316 Ge\n0.250316 0.578232 0.377144 Ge\n0.943200 0.137465 0.251005 Ge\n0.251005 0.943200 0.137465 Ge\n0.376910 0.249931 0.914592 Ge\n0.136503 0.250871 0.554907 Ge\n0.934312 0.934312 0.934312 Ge\n0.567383 0.567383 0.567383 Ge\n0.562887 0.935563 0.572355 Ge\n0.929759 0.567541 0.939755 Ge\n0.935563 0.572355 0.562887 Ge\n0.567541 0.939755 0.929759 Ge\n0.572355 0.562887 0.935563 Ge\n0.939755 0.929759 0.567541 Ge\n0.060245 0.432459 0.070241 Ge\n0.427645 0.064437 0.437113 Ge\n0.432617 0.432617 0.432617 Ge\n0.065688 0.065688 0.065688 Ge\n0.432459 0.070241 0.060245 Ge\n0.064437 0.437113 0.427645 Ge\n0.070241 0.060245 0.432459 Ge\n0.437113 0.427645 0.064437 Ge\n0.000000 0.250029 0.749971 Ge\n0.250029 0.749971 0.000000 Ge\n0.749971 0.000000 0.250029 Ge\n",
"nsites": 51,
"nelements": 2,
"elements": [
"Ba",
"Ge"
],
"chemical_system": "Ba-Ge",
"density": 5.481738124065656,
"density_atomic": 0.03987559208901572,
"volume": 1278.9778741379153,
"volume_molar": 15.102323111733508,
"formula_full": "Ba8 Ge43",
"formula_reduced": "Ba8Ge43",
"formula_anonymous": "A8B43",
"energy": -220.65491501,
"energy_per_atom": -4.326566960980392,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -220.65491501,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0273102,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:48.618000Z",
"spacegroup": 155
},
{
"id": "mp-677596",
"created_at": "2022-09-04T14:40:36.445019Z",
"structure_string": "Sn5 Bi10 Te20\n1.0\n2.226996 14.803245 0.000000\n-2.226996 14.803245 0.000000\n0.000000 13.008058 19.399583\nSn Bi Te\n5 10 20\ndirect\n0.201729 0.201729 0.595717 Sn\n0.197545 0.197545 0.326919 Sn\n0.796665 0.796665 0.402564 Sn\n0.832800 0.832800 0.103697 Sn\n0.578760 0.578760 0.086176 Sn\n0.410288 0.410288 0.912646 Bi\n0.190551 0.190551 0.879555 Bi\n0.011730 0.011730 0.716727 Bi\n0.798233 0.798233 0.683379 Bi\n0.600604 0.600604 0.803746 Bi\n0.602968 0.602968 0.518227 Bi\n0.393210 0.393210 0.484508 Bi\n0.985603 0.985603 0.281755 Bi\n0.698475 0.698475 0.107868 Bi\n0.394409 0.394409 0.199496 Bi\n0.825263 0.825263 0.972891 Te\n0.598315 0.598315 0.933962 Te\n0.424136 0.424136 0.773808 Te\n0.194005 0.194005 0.740178 Te\n0.008689 0.008689 0.857436 Te\n0.018229 0.018229 0.577682 Te\n0.782047 0.782047 0.821181 Te\n0.791636 0.791636 0.542782 Te\n0.609208 0.609208 0.657094 Te\n0.614467 0.614467 0.381838 Te\n0.383651 0.383651 0.623559 Te\n0.391920 0.391920 0.343390 Te\n0.206786 0.206786 0.458703 Te\n0.227878 0.227878 0.172577 Te\n0.977795 0.977795 0.424843 Te\n0.986163 0.986163 0.146709 Te\n0.805194 0.805194 0.262307 Te\n0.574708 0.574708 0.223345 Te\n0.417266 0.417266 0.052861 Te\n0.169075 0.169075 0.029877 Te\n",
"nsites": 35,
"nelements": 3,
"elements": [
"Sn",
"Bi",
"Te"
],
"chemical_system": "Bi-Sn-Te",
"density": 6.796673315595691,
"density_atomic": 0.027363351546312354,
"volume": 1279.0830809143629,
"volume_molar": 22.008052448573608,
"formula_full": "Sn5 Bi10 Te20",
"formula_reduced": "Sn(BiTe2)2",
"formula_anonymous": "AB2C4",
"energy": -138.1389868,
"energy_per_atom": -3.946828194285714,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -129.6989868,
"band_gap": 0.2107999999999998,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 5.38e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:07.678000Z",
"spacegroup": 8
},
{
"id": "mp-1205064",
"created_at": "2022-09-04T14:48:19.204465Z",
"structure_string": "Cr4 Pt4 N20 Cl20\n1.0\n7.882093 0.000000 0.000000\n0.000000 11.310472 0.000000\n0.000000 0.000000 14.349270\nCr Pt N Cl\n4 4 20 20\ndirect\n0.250000 0.917083 0.907439 Cr\n0.250000 0.582917 0.407439 Cr\n0.750000 0.082917 0.092561 Cr\n0.750000 0.417083 0.592561 Cr\n0.250000 0.337060 0.846409 Pt\n0.250000 0.162940 0.346409 Pt\n0.750000 0.662940 0.153591 Pt\n0.750000 0.837060 0.653591 Pt\n0.098782 0.950974 0.837171 N\n0.401218 0.549026 0.337171 N\n0.598782 0.049026 0.162829 N\n0.901218 0.450974 0.662829 N\n0.901218 0.049026 0.162829 N\n0.598782 0.450974 0.662829 N\n0.401218 0.950974 0.837171 N\n0.098782 0.549026 0.337171 N\n0.145310 0.728640 0.896549 N\n0.354690 0.771360 0.396549 N\n0.645310 0.271360 0.103451 N\n0.854690 0.228640 0.603451 N\n0.854690 0.271360 0.103451 N\n0.645310 0.228640 0.603451 N\n0.354690 0.728640 0.896549 N\n0.145310 0.771360 0.396549 N\n0.250000 0.652162 0.860445 N\n0.250000 0.847838 0.360445 N\n0.750000 0.347838 0.139555 N\n0.750000 0.152162 0.639555 N\n0.250000 0.425199 0.987434 Cl\n0.250000 0.074801 0.487434 Cl\n0.750000 0.574801 0.012566 Cl\n0.750000 0.925199 0.512566 Cl\n0.962707 0.341508 0.844651 Cl\n0.537293 0.158492 0.344651 Cl\n0.462707 0.658492 0.155349 Cl\n0.037293 0.841508 0.655349 Cl\n0.037293 0.658492 0.155349 Cl\n0.462707 0.841508 0.655349 Cl\n0.537293 0.341508 0.844651 Cl\n0.962707 0.158492 0.344651 Cl\n0.250000 0.230782 0.713404 Cl\n0.250000 0.269218 0.213404 Cl\n0.750000 0.769218 0.286596 Cl\n0.750000 0.730782 0.786596 Cl\n0.250000 0.038577 0.023663 Cl\n0.250000 0.461423 0.523663 Cl\n0.750000 0.961423 0.976337 Cl\n0.750000 0.538577 0.476337 Cl\n",
"nsites": 48,
"nelements": 4,
"elements": [
"Cr",
"Pt",
"N",
"Cl"
],
"chemical_system": "Cl-Cr-N-Pt",
"density": 2.5669455760912094,
"density_atomic": 0.037522273628727495,
"volume": 1279.240178112518,
"volume_molar": 16.049509205085528,
"formula_full": "Cr4 Pt4 N20 Cl20",
"formula_reduced": "CrPt(NCl)5",
"formula_anonymous": "ABC5D5",
"energy": -256.21719471,
"energy_per_atom": -5.337858223125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -236.71719471,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 13.2576146,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:03.476000Z",
"spacegroup": 62
},
{
"id": "mp-540668",
"created_at": "2022-09-04T14:41:58.744651Z",
"structure_string": "B16 S32\n1.0\n4.922928 0.000000 0.000000\n0.000000 12.458633 0.000000\n0.000000 6.725316 20.858170\nB S\n16 32\ndirect\n0.861555 0.085580 0.630461 B\n0.361555 0.914420 0.869539 B\n0.138445 0.914420 0.369539 B\n0.638445 0.085580 0.130461 B\n0.685583 0.271006 0.533440 B\n0.185583 0.728994 0.966560 B\n0.314417 0.728994 0.466560 B\n0.814417 0.271006 0.033440 B\n0.610574 0.693557 0.592534 B\n0.110574 0.306443 0.907466 B\n0.389426 0.306443 0.407466 B\n0.889426 0.693557 0.092534 B\n0.831551 0.833079 0.655815 B\n0.331551 0.166921 0.844185 B\n0.168449 0.166921 0.344185 B\n0.668449 0.833079 0.155815 B\n0.966118 0.198320 0.660762 S\n0.466118 0.801680 0.839238 S\n0.033882 0.801680 0.339238 S\n0.533882 0.198320 0.160762 S\n0.832718 0.337643 0.587977 S\n0.332718 0.662357 0.912023 S\n0.167282 0.662357 0.412023 S\n0.667282 0.337643 0.087977 S\n0.689299 0.118811 0.553950 S\n0.189299 0.881189 0.946050 S\n0.310701 0.881189 0.446050 S\n0.810701 0.118811 0.053950 S\n0.552650 0.373131 0.461112 S\n0.052650 0.626869 0.038888 S\n0.447350 0.626869 0.538888 S\n0.947350 0.373131 0.961112 S\n0.740757 0.591438 0.663972 S\n0.240757 0.408562 0.836028 S\n0.259243 0.408562 0.336028 S\n0.759243 0.591438 0.163972 S\n0.907152 0.696222 0.711356 S\n0.407152 0.303778 0.788644 S\n0.092848 0.303778 0.288644 S\n0.592848 0.696222 0.211356 S\n0.654776 0.842414 0.581884 S\n0.154776 0.157586 0.918116 S\n0.345224 0.157586 0.418116 S\n0.845224 0.842414 0.081884 S\n0.952456 0.947180 0.684456 S\n0.452456 0.052820 0.815544 S\n0.047544 0.052820 0.315544 S\n0.547544 0.947180 0.184456 S\n",
"nsites": 48,
"nelements": 2,
"elements": [
"B",
"S"
],
"chemical_system": "B-S",
"density": 1.5563901888633156,
"density_atomic": 0.037520719491561,
"volume": 1279.2931652282402,
"volume_molar": 16.05017398814667,
"formula_full": "B16 S32",
"formula_reduced": "BS2",
"formula_anonymous": "AB2",
"energy": -274.25753249,
"energy_per_atom": -5.713698593541667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -258.16153249,
"band_gap": 2.4370000000000003,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0005008,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:35.911000Z",
"spacegroup": 14
},
{
"id": "mp-1211804",
"created_at": "2022-09-04T14:44:05.941464Z",
"structure_string": "K6 Na14 Tl18 Cd1\n1.0\n10.856136 0.000000 0.000000\n0.000000 10.856136 0.000000\n0.000000 0.000000 10.856136\nK Na Tl Cd\n6 14 18 1\ndirect\n0.187559 0.000000 0.500000 K\n0.812441 0.000000 0.500000 K\n0.500000 0.187559 0.000000 K\n0.500000 0.812441 0.000000 K\n0.000000 0.500000 0.187559 K\n0.000000 0.500000 0.812441 K\n0.281062 0.281062 0.281062 Na\n0.718938 0.718938 0.718938 Na\n0.718938 0.718938 0.281062 Na\n0.718938 0.281062 0.718938 Na\n0.281062 0.281062 0.718938 Na\n0.281062 0.718938 0.281062 Na\n0.281062 0.718938 0.718938 Na\n0.718938 0.281062 0.281062 Na\n0.330159 0.500000 0.000000 Na\n0.669841 0.500000 0.000000 Na\n0.000000 0.330159 0.500000 Na\n0.000000 0.669841 0.500000 Na\n0.500000 0.000000 0.330159 Na\n0.500000 0.000000 0.669841 Na\n0.000000 0.154955 0.253900 Tl\n0.000000 0.845045 0.746100 Tl\n0.000000 0.845045 0.253900 Tl\n0.000000 0.154955 0.746100 Tl\n0.253900 0.000000 0.154955 Tl\n0.746100 0.000000 0.845045 Tl\n0.253900 0.000000 0.845045 Tl\n0.746100 0.000000 0.154955 Tl\n0.154955 0.253900 0.000000 Tl\n0.845045 0.746100 0.000000 Tl\n0.154955 0.746100 0.000000 Tl\n0.845045 0.253900 0.000000 Tl\n0.279831 0.500000 0.500000 Tl\n0.720169 0.500000 0.500000 Tl\n0.500000 0.279831 0.500000 Tl\n0.500000 0.720169 0.500000 Tl\n0.500000 0.500000 0.279831 Tl\n0.500000 0.500000 0.720169 Tl\n0.000000 0.000000 0.000000 Cd\n",
"nsites": 39,
"nelements": 4,
"elements": [
"K",
"Na",
"Tl",
"Cd"
],
"chemical_system": "Cd-K-Na-Tl",
"density": 5.64272040367714,
"density_atomic": 0.03048167169180141,
"volume": 1279.4573865346679,
"volume_molar": 19.756596097778203,
"formula_full": "K6 Na14 Tl18 Cd1",
"formula_reduced": "K6Na14Tl18Cd",
"formula_anonymous": "AB6C14D18",
"energy": -73.35731954,
"energy_per_atom": -1.8809569112820514,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -73.35731954,
"band_gap": 0.0019999999999997,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.000501,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:36.065000Z",
"spacegroup": 200
},
{
"id": "mp-1181112",
"created_at": "2022-09-04T14:40:54.852249Z",
"structure_string": "Na16 Xe4 O56\n1.0\n9.843515 0.000000 0.000000\n0.000000 11.248110 0.000000\n0.000000 0.000000 11.556215\nNa Xe O\n16 4 56\ndirect\n0.553344 0.967673 0.134500 Na\n0.946656 0.467673 0.365500 Na\n0.946656 0.032327 0.634500 Na\n0.553344 0.532327 0.865500 Na\n0.446656 0.032327 0.865500 Na\n0.053344 0.532327 0.634500 Na\n0.053344 0.967673 0.365500 Na\n0.446656 0.467673 0.134500 Na\n0.768773 0.748139 0.362516 Na\n0.731227 0.248139 0.137484 Na\n0.731227 0.251861 0.862516 Na\n0.768773 0.751861 0.637484 Na\n0.231227 0.251861 0.637484 Na\n0.268773 0.751861 0.862516 Na\n0.268773 0.748139 0.137484 Na\n0.231227 0.248139 0.362516 Na\n0.906450 0.750000 0.000000 Xe\n0.593550 0.250000 0.500000 Xe\n0.093550 0.250000 0.000000 Xe\n0.406449 0.750000 0.500000 Xe\n0.582800 0.750000 0.000000 O\n0.917200 0.250000 0.500000 O\n0.417200 0.250000 0.000000 O\n0.082800 0.750000 0.500000 O\n0.112857 0.750000 0.000000 O\n0.387143 0.250000 0.500000 O\n0.887143 0.250000 0.000000 O\n0.612857 0.750000 0.500000 O\n0.852422 0.975278 0.158340 O\n0.647578 0.475278 0.341660 O\n0.647578 0.024722 0.658340 O\n0.852422 0.524722 0.841660 O\n0.147578 0.024722 0.841660 O\n0.352422 0.524722 0.658340 O\n0.352422 0.975278 0.341660 O\n0.147578 0.475278 0.158340 O\n0.775707 0.500997 0.101266 O\n0.724293 0.000997 0.398734 O\n0.724293 0.499003 0.601266 O\n0.775707 0.999003 0.898734 O\n0.224293 0.499003 0.898734 O\n0.275707 0.999003 0.601266 O\n0.275707 0.500997 0.398734 O\n0.224293 0.000997 0.101266 O\n0.660624 0.933343 0.319049 O\n0.839376 0.433343 0.180951 O\n0.839376 0.066657 0.819049 O\n0.660624 0.566657 0.680951 O\n0.339376 0.066657 0.680951 O\n0.160624 0.566657 0.819049 O\n0.160624 0.933343 0.180951 O\n0.339376 0.433343 0.319049 O\n0.833470 0.941484 0.451959 O\n0.666530 0.441484 0.048041 O\n0.666530 0.058516 0.951959 O\n0.833470 0.558516 0.548041 O\n0.166530 0.058516 0.548041 O\n0.333470 0.558516 0.951959 O\n0.333470 0.941484 0.048041 O\n0.166530 0.441484 0.451959 O\n0.009786 0.727817 0.400931 O\n0.490214 0.227817 0.099069 O\n0.490214 0.272183 0.900931 O\n0.009786 0.772183 0.599069 O\n0.990214 0.272183 0.599069 O\n0.509786 0.772183 0.900931 O\n0.509786 0.727817 0.099069 O\n0.990214 0.227817 0.400931 O\n0.614602 0.575555 0.300820 O\n0.885398 0.075555 0.199180 O\n0.885398 0.424445 0.800820 O\n0.614602 0.924445 0.699180 O\n0.385398 0.424445 0.699180 O\n0.114602 0.924445 0.800820 O\n0.114602 0.575555 0.199180 O\n0.385398 0.075555 0.300820 O\n",
"nsites": 76,
"nelements": 3,
"elements": [
"Na",
"Xe",
"O"
],
"chemical_system": "Na-O-Xe",
"density": 2.3217097372977347,
"density_atomic": 0.05939750692463082,
"volume": 1279.5149819408414,
"volume_molar": 10.138709639179744,
"formula_full": "Na16 Xe4 O56",
"formula_reduced": "Na4XeO14",
"formula_anonymous": "AB4C14",
"energy": -319.1633263499999,
"energy_per_atom": -4.1995174519736835,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -319.1633263499999,
"band_gap": 0.0654999999999999,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 24.0413924,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:19.728000Z",
"spacegroup": 60
},
{
"id": "mp-1182453",
"created_at": "2022-09-04T14:43:40.720417Z",
"structure_string": "Cs8 Cd4 Br16\n1.0\n10.252516 0.000000 0.000000\n0.000000 8.756090 0.161459\n0.000000 0.254187 14.257680\nCs Cd Br\n8 4 16\ndirect\n0.616023 0.241848 0.399616 Cs\n0.383977 0.758152 0.600384 Cs\n0.883977 0.741848 0.899616 Cs\n0.116023 0.258152 0.100384 Cs\n0.481591 0.233041 0.819299 Cs\n0.518409 0.766959 0.180701 Cs\n0.018409 0.733041 0.319299 Cs\n0.981591 0.266959 0.680701 Cs\n0.720603 0.251503 0.076416 Cd\n0.279397 0.748497 0.923584 Cd\n0.779397 0.751503 0.576416 Cd\n0.220603 0.248497 0.423584 Cd\n0.467767 0.239122 0.079684 Br\n0.532233 0.760878 0.920316 Br\n0.032233 0.739122 0.579684 Br\n0.967767 0.260878 0.420316 Br\n0.822875 0.201381 0.911177 Br\n0.177125 0.798619 0.088823 Br\n0.677125 0.701381 0.411177 Br\n0.322875 0.298619 0.588823 Br\n0.821340 0.513029 0.128115 Br\n0.178660 0.486971 0.871885 Br\n0.678660 0.013029 0.628115 Br\n0.321340 0.986971 0.371885 Br\n0.808049 0.034903 0.193852 Br\n0.191951 0.965097 0.806148 Br\n0.691951 0.534903 0.693852 Br\n0.308049 0.465097 0.306148 Br\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Cs",
"Cd",
"Br"
],
"chemical_system": "Br-Cd-Cs",
"density": 3.6225709718020083,
"density_atomic": 0.02188322321819758,
"volume": 1279.5190050758085,
"volume_molar": 27.519441263077407,
"formula_full": "Cs8 Cd4 Br16",
"formula_reduced": "Cs2CdBr4",
"formula_anonymous": "AB2C4",
"energy": -85.71932235,
"energy_per_atom": -3.0614043696428572,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -77.17532235,
"band_gap": 3.4843,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0052911,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:23.708000Z",
"spacegroup": 14
},
{
"id": "mp-695995",
"created_at": "2022-09-04T14:44:19.506355Z",
"structure_string": "Re8 Sb8 H32 O56\n1.0\n5.776740 0.000000 0.000000\n0.000000 11.963358 0.000000\n0.000000 0.000000 18.516610\nRe Sb H O\n8 8 32 56\ndirect\n0.006308 0.373821 0.079969 Re\n0.506308 0.626179 0.420031 Re\n0.993692 0.126179 0.579969 Re\n0.493692 0.873821 0.920031 Re\n0.993692 0.626179 0.920031 Re\n0.493692 0.373821 0.579969 Re\n0.006308 0.873821 0.420031 Re\n0.506308 0.126179 0.079969 Re\n0.025120 0.157509 0.910847 Sb\n0.525120 0.842491 0.589153 Sb\n0.974880 0.342491 0.410847 Sb\n0.474880 0.657509 0.089153 Sb\n0.974880 0.842491 0.089153 Sb\n0.474880 0.157509 0.410847 Sb\n0.025120 0.657509 0.589153 Sb\n0.525120 0.342491 0.910847 Sb\n0.990599 0.010667 0.786872 H\n0.490599 0.989333 0.713128 H\n0.009401 0.489333 0.286872 H\n0.509401 0.510667 0.213128 H\n0.009401 0.989333 0.213128 H\n0.509401 0.010667 0.286872 H\n0.990599 0.510667 0.713128 H\n0.490599 0.489333 0.786872 H\n0.798409 0.109004 0.782314 H\n0.298409 0.890996 0.717686 H\n0.201591 0.390996 0.282314 H\n0.701591 0.609004 0.217686 H\n0.201591 0.890996 0.217686 H\n0.701591 0.109004 0.282314 H\n0.798409 0.609004 0.717686 H\n0.298409 0.390996 0.782314 H\n0.430074 0.153994 0.791986 H\n0.930074 0.846006 0.708014 H\n0.569926 0.346006 0.291986 H\n0.069926 0.653994 0.208014 H\n0.569926 0.846006 0.208014 H\n0.069926 0.153994 0.291986 H\n0.430074 0.653994 0.708014 H\n0.930074 0.346006 0.791986 H\n0.525723 0.178905 0.712505 H\n0.025723 0.821095 0.787495 H\n0.474277 0.321095 0.212505 H\n0.974277 0.678905 0.287495 H\n0.474277 0.821095 0.287495 H\n0.974277 0.178905 0.212505 H\n0.525723 0.678905 0.787495 H\n0.025723 0.321095 0.712505 H\n0.126366 0.293718 0.008086 O\n0.626366 0.706282 0.491914 O\n0.873634 0.206282 0.508086 O\n0.373634 0.793718 0.991914 O\n0.873634 0.706282 0.991914 O\n0.373634 0.293718 0.508086 O\n0.126366 0.793718 0.491914 O\n0.626366 0.206282 0.008086 O\n0.217291 0.458818 0.119484 O\n0.717291 0.541182 0.380516 O\n0.782709 0.041182 0.619484 O\n0.282709 0.958818 0.880516 O\n0.782709 0.541182 0.880516 O\n0.282709 0.458818 0.619484 O\n0.217291 0.958818 0.380516 O\n0.717291 0.041182 0.119484 O\n0.885631 0.287308 0.146140 O\n0.385631 0.712692 0.353860 O\n0.114369 0.212692 0.646140 O\n0.614369 0.787308 0.853860 O\n0.114369 0.712692 0.853860 O\n0.614369 0.287308 0.646140 O\n0.885631 0.787308 0.353860 O\n0.385631 0.212692 0.146140 O\n0.785612 0.459414 0.046168 O\n0.285612 0.540586 0.453832 O\n0.214388 0.040586 0.546168 O\n0.714388 0.959414 0.953832 O\n0.214388 0.540586 0.953832 O\n0.714388 0.459414 0.546168 O\n0.785612 0.959414 0.453832 O\n0.285612 0.040586 0.046168 O\n0.818585 0.279314 0.870657 O\n0.318585 0.720686 0.629343 O\n0.181415 0.220686 0.370657 O\n0.681415 0.779314 0.129343 O\n0.181415 0.720686 0.129343 O\n0.681415 0.279314 0.370657 O\n0.818585 0.779314 0.629343 O\n0.318585 0.220686 0.870657 O\n0.959451 0.090529 0.800346 O\n0.459451 0.909471 0.699654 O\n0.040549 0.409471 0.300346 O\n0.540549 0.590529 0.199654 O\n0.040549 0.909471 0.199654 O\n0.540549 0.090529 0.300346 O\n0.959451 0.590529 0.699654 O\n0.459451 0.409471 0.800346 O\n0.525740 0.122802 0.751728 O\n0.025740 0.877198 0.748272 O\n0.474260 0.377198 0.251728 O\n0.974260 0.622802 0.248272 O\n0.474260 0.877198 0.248272 O\n0.974260 0.122802 0.251728 O\n0.525740 0.622802 0.748272 O\n0.025740 0.377198 0.751728 O\n",
"nsites": 104,
"nelements": 4,
"elements": [
"Re",
"Sb",
"H",
"O"
],
"chemical_system": "H-O-Re-Sb",
"density": 4.401512800065849,
"density_atomic": 0.08127106287054223,
"volume": 1279.6682647754096,
"volume_molar": 7.409944631329294,
"formula_full": "Re8 Sb8 H32 O56",
"formula_reduced": "ReSbH4O7",
"formula_anonymous": "ABC4D7",
"energy": -692.02932333,
"energy_per_atom": -6.654128108942308,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -653.55732333,
"band_gap": 2.834,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0006109,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:34.869000Z",
"spacegroup": 61
},
{
"id": "mp-669339",
"created_at": "2022-09-04T14:44:25.702286Z",
"structure_string": "Cs4 U2 Ta12 Cl30 O6\n1.0\n4.620803 -8.003466 0.000000\n4.620803 8.003466 0.000000\n0.000000 0.000000 17.301147\nCs U Ta Cl O\n4 2 12 30 6\ndirect\n0.333333 0.666667 0.453886 Cs\n0.666667 0.333333 0.953886 Cs\n0.333333 0.666667 0.046114 Cs\n0.666667 0.333333 0.546114 Cs\n0.333333 0.666667 0.750000 U\n0.666667 0.333333 0.250000 U\n0.191027 0.013390 0.182826 Ta\n0.986610 0.177637 0.182826 Ta\n0.808973 0.822363 0.682826 Ta\n0.177637 0.191027 0.817174 Ta\n0.822363 0.013390 0.317174 Ta\n0.191027 0.177637 0.317174 Ta\n0.013390 0.822363 0.817174 Ta\n0.808973 0.986610 0.817174 Ta\n0.986610 0.808973 0.317174 Ta\n0.013390 0.191027 0.682826 Ta\n0.822363 0.808973 0.182826 Ta\n0.177637 0.986610 0.682826 Ta\n0.927235 0.531022 0.383954 Cl\n0.531022 0.927235 0.883954 Cl\n0.531022 0.603787 0.616046 Cl\n0.396213 0.468978 0.883954 Cl\n0.205064 0.984808 0.413929 Cl\n0.072765 0.468978 0.616046 Cl\n0.779744 0.984808 0.086071 Cl\n0.984808 0.205064 0.913929 Cl\n0.205064 0.220256 0.086071 Cl\n0.984808 0.779744 0.586071 Cl\n0.220256 0.205064 0.586071 Cl\n0.015192 0.794936 0.086071 Cl\n0.212525 0.425051 0.250000 Cl\n0.603787 0.531022 0.116046 Cl\n0.220256 0.015192 0.913929 Cl\n0.603787 0.072765 0.383954 Cl\n0.574949 0.787475 0.250000 Cl\n0.396213 0.927235 0.616046 Cl\n0.779744 0.794936 0.413929 Cl\n0.794936 0.015192 0.586071 Cl\n0.072765 0.603787 0.883954 Cl\n0.468978 0.072765 0.116046 Cl\n0.425051 0.212525 0.750000 Cl\n0.015192 0.220256 0.413929 Cl\n0.787475 0.574949 0.750000 Cl\n0.927235 0.396213 0.116046 Cl\n0.212525 0.787475 0.250000 Cl\n0.787475 0.212525 0.750000 Cl\n0.794936 0.779744 0.913929 Cl\n0.468978 0.396213 0.383954 Cl\n0.811929 0.188071 0.250000 O\n0.376143 0.188071 0.250000 O\n0.188071 0.376143 0.750000 O\n0.811929 0.623857 0.250000 O\n0.623857 0.811929 0.750000 O\n0.188071 0.811929 0.750000 O\n",
"nsites": 54,
"nelements": 5,
"elements": [
"Cs",
"U",
"Ta",
"Cl",
"O"
],
"chemical_system": "Cl-Cs-O-Ta-U",
"density": 5.629921281712109,
"density_atomic": 0.04219814014738901,
"volume": 1279.67725144733,
"volume_molar": 14.271104695529141,
"formula_full": "Cs4 U2 Ta12 Cl30 O6",
"formula_reduced": "Cs2UTa6(Cl5O)3",
"formula_anonymous": "AB2C3D6E15",
"energy": -348.78176946,
"energy_per_atom": -6.458921656666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -344.65976946,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.5308783,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:38.414000Z",
"spacegroup": 163
},
{
"id": "mp-1199748",
"created_at": "2022-09-04T14:45:59.066069Z",
"structure_string": "Te2 Mo12 N8 O48\n1.0\n4.226165 11.704293 0.000000\n-4.226165 11.704293 0.000000\n0.000000 7.612220 12.935507\nTe Mo N O\n2 12 8 48\ndirect\n0.924668 0.075332 0.250000 Te\n0.075332 0.924668 0.750000 Te\n0.791778 0.234255 0.443265 Mo\n0.765745 0.208222 0.056735 Mo\n0.208222 0.765745 0.556735 Mo\n0.234255 0.791778 0.943265 Mo\n0.916133 0.826567 0.161154 Mo\n0.173433 0.083867 0.338846 Mo\n0.083867 0.173433 0.838846 Mo\n0.826567 0.916133 0.661154 Mo\n0.107496 0.184794 0.038392 Mo\n0.815206 0.892504 0.461608 Mo\n0.892504 0.815206 0.961608 Mo\n0.184794 0.107496 0.538392 Mo\n0.763233 0.661612 0.417207 N\n0.338388 0.236767 0.082793 N\n0.236767 0.338388 0.582793 N\n0.661612 0.763233 0.917207 N\n0.564551 0.778610 0.222293 N\n0.221390 0.435449 0.277707 N\n0.435449 0.221390 0.777707 N\n0.778610 0.564551 0.722293 N\n0.993047 0.148081 0.465846 O\n0.851919 0.006953 0.034154 O\n0.006953 0.851919 0.534154 O\n0.148081 0.993047 0.965846 O\n0.184643 0.715270 0.076638 O\n0.284730 0.815357 0.423362 O\n0.815357 0.284730 0.923362 O\n0.715270 0.184643 0.576638 O\n0.808715 0.270557 0.131109 O\n0.729443 0.191285 0.368891 O\n0.191285 0.729443 0.868891 O\n0.270557 0.808715 0.631109 O\n0.989505 0.125551 0.313778 O\n0.874449 0.010495 0.186222 O\n0.010495 0.874449 0.686222 O\n0.125551 0.989505 0.813778 O\n0.663825 0.450256 0.411377 O\n0.549744 0.336175 0.088623 O\n0.336175 0.549744 0.588623 O\n0.450256 0.663825 0.911377 O\n0.119098 0.269791 0.264107 O\n0.730209 0.880902 0.235893 O\n0.880902 0.730209 0.735893 O\n0.269791 0.119098 0.764107 O\n0.089176 0.575552 0.286556 O\n0.424448 0.910824 0.213444 O\n0.910824 0.424448 0.713444 O\n0.575552 0.089176 0.786556 O\n0.992606 0.684280 0.080652 O\n0.315720 0.007394 0.419348 O\n0.007394 0.315720 0.919348 O\n0.684280 0.992606 0.580652 O\n0.016513 0.336888 0.095919 O\n0.663112 0.983487 0.404081 O\n0.983487 0.663112 0.904081 O\n0.336888 0.016513 0.595919 O\n0.079315 0.319502 0.489892 O\n0.680498 0.920685 0.010108 O\n0.920685 0.680498 0.510108 O\n0.319502 0.079315 0.989892 O\n0.003259 0.866188 0.346036 O\n0.133812 0.996741 0.153964 O\n0.996741 0.133812 0.653964 O\n0.866188 0.003259 0.846036 O\n0.394195 0.550115 0.288894 O\n0.449885 0.605805 0.211106 O\n0.605805 0.449885 0.711106 O\n0.550115 0.394195 0.788894 O\n",
"nsites": 70,
"nelements": 4,
"elements": [
"Te",
"Mo",
"N",
"O"
],
"chemical_system": "Mo-N-O-Te",
"density": 2.966990322249258,
"density_atomic": 0.05470070892579026,
"volume": 1279.6909103127994,
"volume_molar": 11.00925541599459,
"formula_full": "Te2 Mo12 N8 O48",
"formula_reduced": "TeMo6(NO6)4",
"formula_anonymous": "AB4C6D24",
"energy": -487.73414564,
"energy_per_atom": -6.967630652,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -441.58214564,
"band_gap": 0.5863,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:10.521000Z",
"spacegroup": 15
},
{
"id": "mp-1096373",
"created_at": "2022-09-04T14:45:03.704007Z",
"structure_string": "Mg1 Sc1 Tl2\n1.0\n-5.864122 6.193583 8.808554\n5.864122 -6.193583 8.808554\n5.864122 6.193583 -8.808554\nMg Sc Tl\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Mg\n0.000000 0.500000 0.500000 Sc\n0.000000 0.250035 0.250035 Tl\n0.000000 0.749965 0.749965 Tl\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Mg",
"Sc",
"Tl"
],
"chemical_system": "Mg-Sc-Tl",
"density": 0.6202866274780083,
"density_atomic": 0.0031257225073766408,
"volume": 1279.7041293845127,
"volume_molar": 192.66395995766968,
"formula_full": "Mg1 Sc1 Tl2",
"formula_reduced": "MgScTl2",
"formula_anonymous": "ABC2",
"energy": -6.59244401,
"energy_per_atom": -1.6481110025,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -6.59244401,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.4129717,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:51.460000Z",
"spacegroup": 71
}
]
}