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=-formula_anonymous&page=10231",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-formula_anonymous&page=10229",
"results": [
{
"id": "mp-21059",
"created_at": "2022-09-04T14:42:17.344105Z",
"structure_string": "Sr4 Fe4 O11\n1.0\n3.910468 -5.567511 0.000000\n3.910468 5.567511 0.000000\n0.000000 0.000000 5.543302\nSr Fe O\n4 4 11\ndirect\n0.258431 0.741569 0.000000 Sr\n0.741569 0.258431 0.000000 Sr\n0.000000 0.000000 0.500000 Sr\n0.500000 0.500000 0.500000 Sr\n0.000000 0.500000 0.500000 Fe\n0.500000 0.000000 0.500000 Fe\n0.745602 0.745602 0.000000 Fe\n0.254398 0.254398 0.000000 Fe\n0.098922 0.341413 0.240097 O\n0.901078 0.658587 0.240097 O\n0.341413 0.098922 0.759903 O\n0.658587 0.901078 0.759903 O\n0.901078 0.658587 0.759903 O\n0.098922 0.341413 0.759903 O\n0.658587 0.901078 0.240097 O\n0.341413 0.098922 0.240097 O\n0.500000 0.500000 0.000000 O\n0.725923 0.274077 0.500000 O\n0.274077 0.725923 0.500000 O\n",
"nsites": 19,
"nelements": 3,
"elements": [
"Sr",
"Fe",
"O"
],
"chemical_system": "Fe-O-Sr",
"density": 5.158662398806086,
"density_atomic": 0.07871640391090325,
"volume": 241.37281501712823,
"volume_molar": 7.650426671950464,
"formula_full": "Sr4 Fe4 O11",
"formula_reduced": "Sr4Fe4O11",
"formula_anonymous": "A4B4C11",
"energy": -138.69528881,
"energy_per_atom": -7.299752042631579,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -122.11428881,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 18.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:40.884000Z",
"spacegroup": 65
},
{
"id": "mp-16391",
"created_at": "2022-09-04T14:47:36.654938Z",
"structure_string": "Er16 Mo16 O44\n1.0\n5.702574 0.000000 0.000000\n0.000000 10.737962 0.000000\n0.000000 0.000000 15.933108\nEr Mo O\n16 16 44\ndirect\n0.000000 0.614912 0.577211 Er\n0.000000 0.385088 0.422789 Er\n0.000000 0.114912 0.922789 Er\n0.000000 0.885088 0.077211 Er\n0.000000 0.403408 0.736282 Er\n0.000000 0.596592 0.263718 Er\n0.000000 0.903408 0.763718 Er\n0.000000 0.096592 0.236282 Er\n0.500000 0.424016 0.598836 Er\n0.500000 0.575984 0.401164 Er\n0.500000 0.924016 0.901164 Er\n0.500000 0.075984 0.098836 Er\n0.500000 0.184421 0.776932 Er\n0.500000 0.815579 0.223068 Er\n0.500000 0.684421 0.723068 Er\n0.500000 0.315579 0.276932 Er\n0.000000 0.916291 0.560799 Mo\n0.000000 0.083709 0.439201 Mo\n0.000000 0.416291 0.939201 Mo\n0.000000 0.583709 0.060799 Mo\n0.500000 0.903785 0.571389 Mo\n0.500000 0.096215 0.428611 Mo\n0.500000 0.403785 0.928611 Mo\n0.500000 0.596215 0.071389 Mo\n0.274955 0.863692 0.414058 Mo\n0.274955 0.136308 0.585942 Mo\n0.725045 0.363692 0.085942 Mo\n0.725045 0.636308 0.914058 Mo\n0.725045 0.136308 0.585942 Mo\n0.725045 0.863692 0.414058 Mo\n0.274955 0.636308 0.914058 Mo\n0.274955 0.363692 0.085942 Mo\n0.245605 0.000000 0.000000 O\n0.754395 0.500000 0.500000 O\n0.754395 0.000000 0.000000 O\n0.245605 0.500000 0.500000 O\n0.000000 0.232898 0.522661 O\n0.000000 0.767102 0.477339 O\n0.000000 0.732898 0.977339 O\n0.000000 0.267102 0.022661 O\n0.000000 0.047950 0.655050 O\n0.000000 0.952050 0.344950 O\n0.000000 0.547950 0.844950 O\n0.000000 0.452050 0.155050 O\n0.500000 0.248649 0.513463 O\n0.500000 0.751351 0.486537 O\n0.500000 0.748649 0.986537 O\n0.500000 0.251351 0.013463 O\n0.500000 0.041203 0.667448 O\n0.500000 0.958797 0.332552 O\n0.762659 0.309889 0.859727 O\n0.500000 0.541203 0.832552 O\n0.247434 0.959876 0.172333 O\n0.247434 0.040124 0.827667 O\n0.752566 0.459876 0.327667 O\n0.752566 0.540124 0.672333 O\n0.752566 0.040124 0.827667 O\n0.752566 0.959876 0.172333 O\n0.247434 0.540124 0.672333 O\n0.247434 0.459876 0.327667 O\n0.237341 0.690111 0.140273 O\n0.237341 0.309889 0.859727 O\n0.762659 0.190111 0.359727 O\n0.762659 0.809889 0.640273 O\n0.264290 0.223017 0.175037 O\n0.264290 0.776983 0.824963 O\n0.735710 0.723017 0.324963 O\n0.735710 0.276983 0.675037 O\n0.735710 0.776983 0.824963 O\n0.735710 0.223017 0.175037 O\n0.264290 0.276983 0.675037 O\n0.264290 0.723017 0.324963 O\n0.237341 0.190111 0.359727 O\n0.237341 0.809889 0.640273 O\n0.762659 0.690111 0.140273 O\n0.500000 0.458797 0.167448 O\n",
"nsites": 76,
"nelements": 3,
"elements": [
"Er",
"Mo",
"O"
],
"chemical_system": "Er-Mo-O",
"density": 8.365525989469946,
"density_atomic": 0.07789692245809442,
"volume": 975.6483003662322,
"volume_molar": 7.730909732973961,
"formula_full": "Er16 Mo16 O44",
"formula_reduced": "Er4Mo4O11",
"formula_anonymous": "A4B4C11",
"energy": -672.3431141300001,
"energy_per_atom": -8.846619922763159,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -590.88311413,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:17.694000Z",
"spacegroup": 55
},
{
"id": "mp-1247612",
"created_at": "2022-09-04T14:47:08.074662Z",
"structure_string": "Ca4 Mn4 O11\n1.0\n-3.840893 -3.840893 0.000000\n-3.840893 3.840893 0.000000\n0.000000 0.000000 -7.634290\nCa Mn O\n4 4 11\ndirect\n0.500000 0.000000 0.750000 Ca\n0.500000 0.000000 0.250000 Ca\n0.000000 0.500000 0.750000 Ca\n0.000000 0.500000 0.250000 Ca\n0.000000 0.000000 0.005574 Mn\n0.000000 0.000000 0.494426 Mn\n0.500000 0.500000 0.992827 Mn\n0.500000 0.500000 0.507173 Mn\n0.000000 0.000000 0.250000 O\n0.500000 0.500000 0.750000 O\n0.500000 0.500000 0.250000 O\n0.754771 0.754771 0.977107 O\n0.754771 0.754771 0.522893 O\n0.245229 0.245229 0.977107 O\n0.245229 0.245229 0.522893 O\n0.754771 0.245229 0.977107 O\n0.754771 0.245229 0.522893 O\n0.245229 0.754771 0.977107 O\n0.245229 0.754771 0.522893 O\n",
"nsites": 19,
"nelements": 3,
"elements": [
"Ca",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-O",
"density": 4.099263130146783,
"density_atomic": 0.08435105807217136,
"volume": 225.24910101001302,
"volume_molar": 7.139377854451349,
"formula_full": "Ca4 Mn4 O11",
"formula_reduced": "Ca4Mn4O11",
"formula_anonymous": "A4B4C11",
"energy": -145.85589935000002,
"energy_per_atom": -7.676626281578948,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -131.62689935,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 14.0016105,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:55.673000Z",
"spacegroup": 123
},
{
"id": "mp-554530",
"created_at": "2022-09-04T14:45:25.062947Z",
"structure_string": "Eu16 Mo16 O44\n1.0\n5.800620 0.000000 0.000000\n0.000000 11.155122 0.000000\n0.000000 0.000000 16.597178\nEu Mo O\n16 16 44\ndirect\n0.500000 0.819318 0.220166 Eu\n0.500000 0.077961 0.095943 Eu\n0.000000 0.116394 0.924154 Eu\n0.500000 0.680682 0.720166 Eu\n0.000000 0.616394 0.575846 Eu\n0.000000 0.906420 0.762534 Eu\n0.000000 0.383606 0.424154 Eu\n0.000000 0.883606 0.075846 Eu\n0.000000 0.593580 0.262534 Eu\n0.000000 0.093580 0.237466 Eu\n0.500000 0.922039 0.904057 Eu\n0.000000 0.406420 0.737466 Eu\n0.500000 0.319318 0.279834 Eu\n0.500000 0.577961 0.404057 Eu\n0.500000 0.422039 0.595943 Eu\n0.500000 0.180682 0.779834 Eu\n0.500000 0.405937 0.930606 Mo\n0.500000 0.094063 0.430606 Mo\n0.000000 0.582844 0.059083 Mo\n0.000000 0.082844 0.440917 Mo\n0.277278 0.362399 0.087915 Mo\n0.722722 0.362399 0.087915 Mo\n0.000000 0.417156 0.940917 Mo\n0.500000 0.594063 0.069394 Mo\n0.277278 0.637601 0.912085 Mo\n0.277278 0.862399 0.412085 Mo\n0.000000 0.917156 0.559083 Mo\n0.722722 0.862399 0.412085 Mo\n0.500000 0.905937 0.569394 Mo\n0.722722 0.637601 0.912085 Mo\n0.722722 0.137601 0.587915 Mo\n0.277278 0.137601 0.587915 Mo\n0.500000 0.460097 0.162208 O\n0.238753 0.000000 0.000000 O\n0.244047 0.460302 0.330372 O\n0.237951 0.682076 0.131342 O\n0.755953 0.460302 0.330372 O\n0.260211 0.734983 0.331312 O\n0.761247 0.500000 0.500000 O\n0.500000 0.761553 0.485024 O\n0.000000 0.953041 0.352566 O\n0.739789 0.765017 0.831312 O\n0.739789 0.265017 0.668688 O\n0.762049 0.317924 0.868658 O\n0.755953 0.539698 0.669628 O\n0.500000 0.039903 0.662208 O\n0.755953 0.039698 0.830372 O\n0.237951 0.182076 0.368658 O\n0.761247 0.000000 0.000000 O\n0.260211 0.765017 0.831312 O\n0.260211 0.265017 0.668688 O\n0.755953 0.960302 0.169628 O\n0.260211 0.234983 0.168688 O\n0.500000 0.738447 0.985024 O\n0.000000 0.453041 0.147434 O\n0.000000 0.278051 0.023301 O\n0.237951 0.817924 0.631342 O\n0.762049 0.182076 0.368658 O\n0.000000 0.778051 0.476699 O\n0.500000 0.261553 0.014976 O\n0.762049 0.682076 0.131342 O\n0.739789 0.734983 0.331312 O\n0.500000 0.960097 0.337792 O\n0.500000 0.238447 0.514976 O\n0.500000 0.539903 0.837792 O\n0.000000 0.721949 0.976699 O\n0.244047 0.039698 0.830372 O\n0.244047 0.539698 0.669628 O\n0.762049 0.817924 0.631342 O\n0.238753 0.500000 0.500000 O\n0.000000 0.546959 0.852566 O\n0.739789 0.234983 0.168688 O\n0.000000 0.046959 0.647434 O\n0.000000 0.221949 0.523301 O\n0.244047 0.960302 0.169628 O\n0.237951 0.317924 0.868658 O\n",
"nsites": 76,
"nelements": 3,
"elements": [
"Eu",
"Mo",
"O"
],
"chemical_system": "Eu-Mo-O",
"density": 7.221437879857136,
"density_atomic": 0.07076696992379153,
"volume": 1073.9473525833293,
"volume_molar": 8.509818586955472,
"formula_full": "Eu16 Mo16 O44",
"formula_reduced": "Eu4Mo4O11",
"formula_anonymous": "A4B4C11",
"energy": -667.0449026900001,
"energy_per_atom": -8.776906614342106,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -585.58490269,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.3981433,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:56.981000Z",
"spacegroup": 55
},
{
"id": "mp-16393",
"created_at": "2022-09-04T14:44:18.794021Z",
"structure_string": "Y16 Mo16 O44\n1.0\n5.752427 0.000000 0.000000\n0.000000 10.894292 0.000000\n0.000000 0.000000 16.175963\nY Mo O\n16 16 44\ndirect\n0.500000 0.316223 0.276909 Y\n0.500000 0.683777 0.723091 Y\n0.500000 0.816223 0.223091 Y\n0.500000 0.183777 0.776909 Y\n0.500000 0.076736 0.098554 Y\n0.500000 0.923264 0.901446 Y\n0.500000 0.576736 0.401446 Y\n0.500000 0.423264 0.598554 Y\n0.000000 0.094886 0.236548 Y\n0.000000 0.905114 0.763452 Y\n0.000000 0.594886 0.263452 Y\n0.000000 0.405114 0.736548 Y\n0.000000 0.884498 0.076277 Y\n0.000000 0.115502 0.923723 Y\n0.000000 0.384498 0.423723 Y\n0.000000 0.615502 0.576277 Y\n0.273111 0.360899 0.087657 Mo\n0.273111 0.639101 0.912343 Mo\n0.726889 0.860899 0.412343 Mo\n0.726889 0.139101 0.587657 Mo\n0.726889 0.639101 0.912343 Mo\n0.726889 0.360899 0.087657 Mo\n0.273111 0.139101 0.587657 Mo\n0.273111 0.860899 0.412343 Mo\n0.500000 0.597458 0.071703 Mo\n0.500000 0.402542 0.928297 Mo\n0.500000 0.097458 0.428297 Mo\n0.500000 0.902542 0.571703 Mo\n0.000000 0.588869 0.064233 Mo\n0.000000 0.411131 0.935767 Mo\n0.000000 0.088869 0.435767 Mo\n0.000000 0.911131 0.564233 Mo\n0.246436 0.000000 0.000000 O\n0.753564 0.500000 0.500000 O\n0.753564 0.000000 0.000000 O\n0.246436 0.500000 0.500000 O\n0.000000 0.233416 0.524187 O\n0.000000 0.766584 0.475813 O\n0.000000 0.733416 0.975813 O\n0.000000 0.266584 0.024187 O\n0.000000 0.049709 0.655010 O\n0.000000 0.950291 0.344990 O\n0.000000 0.549709 0.844990 O\n0.000000 0.450291 0.155010 O\n0.500000 0.245304 0.512473 O\n0.500000 0.754696 0.487527 O\n0.500000 0.745304 0.987527 O\n0.500000 0.254696 0.012473 O\n0.500000 0.038787 0.664905 O\n0.500000 0.961213 0.335095 O\n0.759174 0.309140 0.859723 O\n0.500000 0.538787 0.835095 O\n0.247940 0.960029 0.171875 O\n0.247940 0.039971 0.828125 O\n0.752060 0.460029 0.328125 O\n0.752060 0.539971 0.671875 O\n0.752060 0.039971 0.828125 O\n0.752060 0.960029 0.171875 O\n0.247940 0.539971 0.671875 O\n0.247940 0.460029 0.328125 O\n0.240826 0.690860 0.140277 O\n0.240826 0.309140 0.859723 O\n0.759174 0.190860 0.359723 O\n0.759174 0.809140 0.640277 O\n0.263633 0.222800 0.175364 O\n0.263633 0.777200 0.824636 O\n0.736367 0.722800 0.324636 O\n0.736367 0.277200 0.675364 O\n0.736367 0.777200 0.824636 O\n0.736367 0.222800 0.175364 O\n0.263633 0.277200 0.675364 O\n0.263633 0.722800 0.324636 O\n0.240826 0.190860 0.359723 O\n0.240826 0.809140 0.640277 O\n0.759174 0.690860 0.140277 O\n0.500000 0.461213 0.164905 O\n",
"nsites": 76,
"nelements": 3,
"elements": [
"Y",
"Mo",
"O"
],
"chemical_system": "Mo-O-Y",
"density": 5.997754945629457,
"density_atomic": 0.07497100278725954,
"volume": 1013.7252694306408,
"volume_molar": 8.032626663789793,
"formula_full": "Y16 Mo16 O44",
"formula_reduced": "Y4Mo4O11",
"formula_anonymous": "A4B4C11",
"energy": -697.4195073100001,
"energy_per_atom": -9.176572464605265,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -615.95950731,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0195409,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:38.201000Z",
"spacegroup": 55
},
{
"id": "mp-780453",
"created_at": "2022-09-04T14:43:53.432269Z",
"structure_string": "Tb16 Nb16 O44\n1.0\n5.829757 0.000000 0.000000\n0.000000 10.976346 0.000000\n0.000000 0.000000 16.287142\nTb Nb O\n16 16 44\ndirect\n0.500000 0.076311 0.098722 Tb\n0.000000 0.097178 0.235949 Tb\n0.000000 0.112596 0.921679 Tb\n0.500000 0.185968 0.778063 Tb\n0.500000 0.314032 0.278063 Tb\n0.000000 0.387404 0.421679 Tb\n0.000000 0.402822 0.735949 Tb\n0.500000 0.423689 0.598722 Tb\n0.500000 0.576311 0.401278 Tb\n0.000000 0.597178 0.264051 Tb\n0.000000 0.612596 0.578321 Tb\n0.500000 0.685968 0.721937 Tb\n0.500000 0.814032 0.221937 Tb\n0.000000 0.887404 0.078321 Tb\n0.000000 0.902822 0.764051 Tb\n0.500000 0.923689 0.901278 Tb\n0.000000 0.089994 0.435194 Nb\n0.500000 0.093481 0.431474 Nb\n0.250690 0.139294 0.588637 Nb\n0.749310 0.139294 0.588637 Nb\n0.250690 0.360706 0.088637 Nb\n0.749310 0.360706 0.088637 Nb\n0.500000 0.406519 0.931474 Nb\n0.000000 0.410006 0.935194 Nb\n0.000000 0.589994 0.064806 Nb\n0.500000 0.593481 0.068526 Nb\n0.250690 0.639294 0.911363 Nb\n0.749310 0.639294 0.911363 Nb\n0.250690 0.860706 0.411363 Nb\n0.749310 0.860706 0.411363 Nb\n0.500000 0.906519 0.568526 Nb\n0.000000 0.910006 0.564806 Nb\n0.246938 0.000000 0.000000 O\n0.753062 0.000000 0.000000 O\n0.500000 0.050912 0.661666 O\n0.248582 0.038591 0.828046 O\n0.751418 0.038591 0.828046 O\n0.000000 0.046574 0.659303 O\n0.243670 0.191940 0.359344 O\n0.756330 0.191940 0.359344 O\n0.264012 0.221987 0.176012 O\n0.735988 0.221987 0.176012 O\n0.000000 0.239390 0.522282 O\n0.500000 0.240173 0.521088 O\n0.500000 0.259827 0.021088 O\n0.000000 0.260610 0.022282 O\n0.264012 0.278013 0.676012 O\n0.735988 0.278013 0.676012 O\n0.243670 0.308060 0.859344 O\n0.756330 0.308060 0.859344 O\n0.000000 0.453426 0.159303 O\n0.248582 0.461409 0.328046 O\n0.751418 0.461409 0.328046 O\n0.500000 0.449088 0.161666 O\n0.246938 0.500000 0.500000 O\n0.753062 0.500000 0.500000 O\n0.500000 0.550912 0.838334 O\n0.248582 0.538591 0.671954 O\n0.751418 0.538591 0.671954 O\n0.000000 0.546574 0.840697 O\n0.243670 0.691940 0.140656 O\n0.756330 0.691940 0.140656 O\n0.264012 0.721987 0.323988 O\n0.735988 0.721987 0.323988 O\n0.000000 0.739390 0.977718 O\n0.500000 0.740173 0.978912 O\n0.500000 0.759827 0.478912 O\n0.000000 0.760610 0.477718 O\n0.264012 0.778013 0.823988 O\n0.735988 0.778013 0.823988 O\n0.243670 0.808060 0.640656 O\n0.756330 0.808060 0.640656 O\n0.000000 0.953426 0.340697 O\n0.248582 0.961409 0.171954 O\n0.751418 0.961409 0.171954 O\n0.500000 0.949088 0.338334 O\n",
"nsites": 76,
"nelements": 3,
"elements": [
"Tb",
"Nb",
"O"
],
"chemical_system": "Nb-O-Tb",
"density": 7.541509581576307,
"density_atomic": 0.07292231852469876,
"volume": 1042.2049317351152,
"volume_molar": 8.258295789046127,
"formula_full": "Tb16 Nb16 O44",
"formula_reduced": "Tb4Nb4O11",
"formula_anonymous": "A4B4C11",
"energy": -701.8855461999999,
"energy_per_atom": -9.235336134210526,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -671.6575461999998,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0003401,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:21.163000Z",
"spacegroup": 55
},
{
"id": "mp-558119",
"created_at": "2022-09-04T14:43:47.972989Z",
"structure_string": "Lu16 Mo16 O44\n1.0\n5.668748 0.000000 0.000000\n0.000000 10.668449 -0.088793\n0.000000 -0.004008 15.862571\nLu Mo O\n16 16 44\ndirect\n0.000000 0.899013 0.768757 Lu\n0.000000 0.393297 0.420053 Lu\n0.000000 0.404673 0.737882 Lu\n0.500000 0.318072 0.276546 Lu\n0.500000 0.075284 0.098320 Lu\n0.500000 0.924716 0.901680 Lu\n0.000000 0.606703 0.579947 Lu\n0.500000 0.681928 0.723454 Lu\n0.500000 0.578194 0.400915 Lu\n0.000000 0.100987 0.231243 Lu\n0.000000 0.887755 0.077024 Lu\n0.500000 0.181157 0.775492 Lu\n0.000000 0.112245 0.922976 Lu\n0.500000 0.818843 0.224508 Lu\n0.500000 0.421806 0.599085 Lu\n0.000000 0.595327 0.262118 Lu\n0.000000 0.414167 0.938542 Mo\n0.500000 0.402261 0.928218 Mo\n0.274440 0.636379 0.914403 Mo\n0.000000 0.905098 0.567627 Mo\n0.228412 0.859858 0.410335 Mo\n0.000000 0.585833 0.061458 Mo\n0.500000 0.095729 0.429955 Mo\n0.500000 0.904271 0.570045 Mo\n0.274440 0.363621 0.085597 Mo\n0.771588 0.859858 0.410335 Mo\n0.500000 0.597739 0.071782 Mo\n0.725560 0.363621 0.085597 Mo\n0.725560 0.636379 0.914403 Mo\n0.771588 0.140142 0.589665 Mo\n0.000000 0.094902 0.432373 Mo\n0.228412 0.140142 0.589665 Mo\n0.751315 0.537109 0.672813 O\n0.248887 0.038308 0.828764 O\n0.249253 0.500000 0.500000 O\n0.500000 0.750841 0.986524 O\n0.266394 0.223176 0.174780 O\n0.000000 0.546733 0.844222 O\n0.237627 0.693125 0.141012 O\n0.733606 0.223176 0.174780 O\n0.245225 0.000000 0.000000 O\n0.500000 0.238643 0.525532 O\n0.762373 0.693125 0.141012 O\n0.500000 0.054430 0.660703 O\n0.500000 0.249159 0.013476 O\n0.500000 0.945570 0.339297 O\n0.000000 0.038008 0.665362 O\n0.000000 0.247665 0.517362 O\n0.754775 0.000000 0.000000 O\n0.000000 0.264143 0.021542 O\n0.500000 0.459674 0.167852 O\n0.244688 0.196202 0.357316 O\n0.248887 0.961692 0.171236 O\n0.237627 0.306875 0.858988 O\n0.733606 0.776824 0.825220 O\n0.248685 0.462891 0.327187 O\n0.751113 0.961692 0.171236 O\n0.500000 0.540326 0.832148 O\n0.000000 0.961992 0.334638 O\n0.000000 0.453267 0.155778 O\n0.751315 0.462891 0.327187 O\n0.762373 0.306875 0.858988 O\n0.738967 0.279642 0.678823 O\n0.755312 0.196202 0.357316 O\n0.261034 0.279642 0.678823 O\n0.750747 0.500000 0.500000 O\n0.248685 0.537109 0.672813 O\n0.261034 0.720358 0.321177 O\n0.266394 0.776824 0.825220 O\n0.000000 0.735857 0.978458 O\n0.738967 0.720358 0.321177 O\n0.244688 0.803798 0.642683 O\n0.755312 0.803798 0.642683 O\n0.500000 0.761357 0.474468 O\n0.000000 0.752335 0.482638 O\n0.751113 0.038308 0.828764 O\n",
"nsites": 76,
"nelements": 3,
"elements": [
"Lu",
"Mo",
"O"
],
"chemical_system": "Lu-Mo-O",
"density": 8.721436375067292,
"density_atomic": 0.07922321996638082,
"volume": 959.3147063733509,
"volume_molar": 7.601484466997879,
"formula_full": "Lu16 Mo16 O44",
"formula_reduced": "Lu4Mo4O11",
"formula_anonymous": "A4B4C11",
"energy": -672.11256714,
"energy_per_atom": -8.843586409736842,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -590.65256714,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9279595,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:17.682000Z",
"spacegroup": 10
},
{
"id": "mp-698549",
"created_at": "2022-09-04T14:41:59.423808Z",
"structure_string": "Ca8 Mn8 O22\n1.0\n5.479291 0.000000 0.000000\n0.000000 7.548963 0.000000\n0.000000 0.026484 10.865355\nCa Mn O\n8 8 22\ndirect\n0.022460 0.489156 0.614812 Ca\n0.552821 0.499276 0.883080 Ca\n0.490394 0.015599 0.880395 Ca\n0.990394 0.984401 0.119605 Ca\n0.052821 0.500724 0.116920 Ca\n0.522460 0.510844 0.385188 Ca\n0.441745 0.982165 0.378599 Ca\n0.941745 0.017835 0.621401 Ca\n0.493189 0.256026 0.627946 Mn\n0.513140 0.748677 0.623313 Mn\n0.997859 0.749178 0.880570 Mn\n0.009876 0.254067 0.871131 Mn\n0.509876 0.745933 0.128869 Mn\n0.497859 0.250822 0.119430 Mn\n0.993189 0.743974 0.372054 Mn\n0.013140 0.251323 0.376687 Mn\n0.464603 0.508004 0.673643 O\n0.721212 0.214723 0.764839 O\n0.731708 0.801081 0.762104 O\n0.213733 0.202326 0.731109 O\n0.988267 0.505765 0.828705 O\n0.044511 0.998239 0.906359 O\n0.796610 0.288418 0.020924 O\n0.784152 0.707010 0.025954 O\n0.284152 0.292990 0.974046 O\n0.296610 0.711582 0.979076 O\n0.544511 0.001761 0.093641 O\n0.488267 0.494235 0.171295 O\n0.713733 0.797674 0.268891 O\n0.221212 0.785277 0.235161 O\n0.231708 0.198919 0.237896 O\n0.964603 0.491996 0.326357 O\n0.992731 0.000664 0.408897 O\n0.763882 0.288195 0.508625 O\n0.780505 0.701839 0.507056 O\n0.280505 0.298161 0.492944 O\n0.263882 0.711805 0.491375 O\n0.492731 0.999336 0.591103 O\n",
"nsites": 38,
"nelements": 3,
"elements": [
"Ca",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-O",
"density": 4.109067497070993,
"density_atomic": 0.08455280377561325,
"volume": 449.4232988517404,
"volume_molar": 7.122343069759808,
"formula_full": "Ca8 Mn8 O22",
"formula_reduced": "Ca4Mn4O11",
"formula_anonymous": "A4B4C11",
"energy": -294.08109062999995,
"energy_per_atom": -7.738976069210525,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -265.62309063,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 27.9981854,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:38.115000Z",
"spacegroup": 4
},
{
"id": "mp-757712",
"created_at": "2022-09-04T14:41:19.616398Z",
"structure_string": "Ba12 Fe12 O33\n1.0\n5.768628 0.000000 0.000000\n-2.877252 5.030964 0.000000\n-0.026666 -0.126997 28.439313\nBa Fe O\n12 12 33\ndirect\n0.334134 0.667922 0.797860 Ba\n0.336115 0.666914 0.288922 Ba\n0.333426 0.666987 0.950763 Ba\n0.985235 0.992882 0.373899 Ba\n0.999663 0.996911 0.127791 Ba\n0.995460 0.986770 0.626357 Ba\n0.339357 0.671327 0.458667 Ba\n0.000228 0.000441 0.873609 Ba\n0.672526 0.344270 0.045676 Ba\n0.671533 0.338835 0.541099 Ba\n0.666472 0.329801 0.203470 Ba\n0.670443 0.338905 0.711804 Ba\n0.361239 0.720518 0.080744 Fe\n0.318825 0.638137 0.574536 Fe\n0.330472 0.662987 0.172540 Fe\n0.981354 0.962156 0.994986 Fe\n0.995777 0.996279 0.249085 Fe\n0.994362 0.993339 0.500192 Fe\n0.321341 0.640789 0.676648 Fe\n0.999775 0.998331 0.751327 Fe\n0.639991 0.319654 0.323422 Fe\n0.666954 0.333607 0.828991 Fe\n0.660502 0.321049 0.922974 Fe\n0.637751 0.317805 0.425326 Fe\n0.158879 0.314687 0.710455 O\n0.162281 0.327591 0.207573 O\n0.154804 0.315950 0.540669 O\n0.480506 0.523094 0.117727 O\n0.500477 0.557263 0.625669 O\n0.661525 0.835798 0.540972 O\n0.668788 0.838957 0.040108 O\n0.661348 0.839900 0.706366 O\n0.665924 0.825199 0.210872 O\n0.056203 0.550648 0.626481 O\n0.043962 0.521628 0.116836 O\n0.499725 0.996864 0.127431 O\n0.180590 0.841012 0.706306 O\n0.155861 0.822405 0.208893 O\n0.171997 0.840145 0.040027 O\n0.176723 0.839475 0.543873 O\n0.827044 0.167743 0.791643 O\n0.839626 0.175402 0.292650 O\n0.838889 0.177417 0.456367 O\n0.849986 0.176881 0.964516 O\n0.550579 0.055468 0.374041 O\n0.511791 0.023222 0.880833 O\n0.315160 0.158175 0.289690 O\n0.340972 0.167646 0.791738 O\n0.315603 0.153319 0.459524 O\n0.326566 0.177284 0.964596 O\n0.963744 0.476858 0.873441 O\n0.554000 0.498051 0.375376 O\n0.513364 0.477339 0.873466 O\n0.839698 0.661178 0.294284 O\n0.835534 0.659829 0.458948 O\n0.839349 0.678208 0.788270 O\n0.825929 0.651341 0.957991 O\n",
"nsites": 57,
"nelements": 3,
"elements": [
"Ba",
"Fe",
"O"
],
"chemical_system": "Ba-Fe-O",
"density": 5.725954512838582,
"density_atomic": 0.06906086462727784,
"volume": 825.3589106888476,
"volume_molar": 8.720048311734226,
"formula_full": "Ba12 Fe12 O33",
"formula_reduced": "Ba4Fe4O11",
"formula_anonymous": "A4B4C11",
"energy": -414.85478547,
"energy_per_atom": -7.278154131052632,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -365.11178547,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 53.997296,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:18.974000Z",
"spacegroup": 1
},
{
"id": "mp-28238",
"created_at": "2022-09-04T14:43:59.066042Z",
"structure_string": "Ba16 Sb16 Se44\n1.0\n9.119676 0.000000 0.000000\n0.000000 9.324381 0.000000\n0.000000 0.000000 28.312146\nBa Sb Se\n16 16 44\ndirect\n0.652260 0.747023 0.940570 Ba\n0.152260 0.752977 0.559430 Ba\n0.347740 0.747023 0.059430 Ba\n0.847740 0.752977 0.440570 Ba\n0.347740 0.252977 0.059430 Ba\n0.847740 0.247023 0.440570 Ba\n0.652260 0.252977 0.940570 Ba\n0.152260 0.247023 0.559430 Ba\n0.432933 0.747915 0.709122 Ba\n0.932933 0.752085 0.790878 Ba\n0.567067 0.747915 0.290878 Ba\n0.067067 0.752085 0.209122 Ba\n0.567067 0.252085 0.290878 Ba\n0.067067 0.247915 0.209122 Ba\n0.432933 0.252085 0.709122 Ba\n0.932933 0.247915 0.790878 Ba\n0.917023 0.500000 0.063802 Sb\n0.417023 0.000000 0.436198 Sb\n0.082977 0.500000 0.936198 Sb\n0.582977 0.000000 0.563802 Sb\n0.460613 0.500000 0.427402 Sb\n0.960613 0.000000 0.072598 Sb\n0.539387 0.500000 0.572598 Sb\n0.039387 0.000000 0.927402 Sb\n0.131269 0.500000 0.342973 Sb\n0.631269 0.000000 0.157027 Sb\n0.868731 0.500000 0.657027 Sb\n0.368731 0.000000 0.842973 Sb\n0.636849 0.500000 0.160738 Sb\n0.136849 0.000000 0.339262 Sb\n0.363151 0.500000 0.839262 Sb\n0.863151 0.000000 0.660738 Sb\n0.101170 0.500000 0.472353 Se\n0.601170 0.000000 0.027647 Se\n0.898830 0.500000 0.527647 Se\n0.398830 0.000000 0.972353 Se\n0.273034 0.500000 0.264047 Se\n0.773034 0.000000 0.235953 Se\n0.726966 0.500000 0.735953 Se\n0.226966 0.000000 0.764047 Se\n0.500000 0.798342 0.500000 Se\n0.000000 0.701658 0.000000 Se\n0.500000 0.201658 0.500000 Se\n0.000000 0.298342 0.000000 Se\n0.598808 0.500000 0.030047 Se\n0.098808 0.000000 0.469953 Se\n0.401192 0.500000 0.969953 Se\n0.901192 0.000000 0.530047 Se\n0.790327 0.500000 0.238533 Se\n0.290327 0.000000 0.261467 Se\n0.318999 0.294447 0.383611 Se\n0.209673 0.500000 0.761467 Se\n0.695172 0.500000 0.374243 Se\n0.195172 0.000000 0.125757 Se\n0.304828 0.500000 0.625757 Se\n0.804828 0.000000 0.874243 Se\n0.149350 0.500000 0.117920 Se\n0.649350 0.000000 0.382080 Se\n0.850650 0.500000 0.882080 Se\n0.350650 0.000000 0.617920 Se\n0.681001 0.705553 0.616389 Se\n0.181001 0.794447 0.883611 Se\n0.318999 0.705553 0.383611 Se\n0.818999 0.794447 0.116389 Se\n0.538455 0.278135 0.825009 Se\n0.038455 0.221865 0.674991 Se\n0.461545 0.278135 0.174991 Se\n0.961545 0.221865 0.325009 Se\n0.461545 0.721865 0.174991 Se\n0.961545 0.778135 0.325009 Se\n0.538455 0.721865 0.825009 Se\n0.038455 0.778135 0.674991 Se\n0.181001 0.205553 0.883611 Se\n0.681001 0.294447 0.616389 Se\n0.818999 0.205553 0.116389 Se\n0.709673 0.000000 0.738533 Se\n",
"nsites": 76,
"nelements": 3,
"elements": [
"Ba",
"Sb",
"Se"
],
"chemical_system": "Ba-Sb-Se",
"density": 5.255461820061556,
"density_atomic": 0.03156758678912164,
"volume": 2407.53278062389,
"volume_molar": 19.076975380567458,
"formula_full": "Ba16 Sb16 Se44",
"formula_reduced": "Ba4Sb4Se11",
"formula_anonymous": "A4B4C11",
"energy": -349.87619311000003,
"energy_per_atom": -4.603634119868421,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -329.10819311,
"band_gap": 1.1771000000000005,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0541382,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:24.655000Z",
"spacegroup": 58
},
{
"id": "mp-690536",
"created_at": "2022-09-04T14:43:19.703496Z",
"structure_string": "Sr8 Fe8 O22\n1.0\n5.593504 0.000000 0.000000\n0.000000 7.860152 0.000000\n0.000000 0.000000 11.136137\nSr Fe O\n8 8 22\ndirect\n0.257900 0.241558 0.627793 Sr\n0.742100 0.758442 0.372207 Sr\n0.742100 0.241558 0.372207 Sr\n0.242100 0.258442 0.127793 Sr\n0.242100 0.741558 0.127793 Sr\n0.757900 0.741558 0.872207 Sr\n0.757900 0.258442 0.872207 Sr\n0.257900 0.758442 0.627793 Sr\n0.752459 0.000000 0.622033 Fe\n0.730227 0.500000 0.633471 Fe\n0.247541 0.000000 0.377967 Fe\n0.269773 0.500000 0.366529 Fe\n0.747541 0.500000 0.122033 Fe\n0.769773 0.000000 0.133471 Fe\n0.230227 0.000000 0.866529 Fe\n0.252459 0.500000 0.877967 Fe\n0.769783 0.738328 0.612856 O\n0.500000 0.500000 0.500000 O\n0.230217 0.738328 0.387144 O\n0.500000 0.000000 0.500000 O\n0.487581 0.000000 0.242718 O\n0.000000 0.000000 0.500000 O\n0.001378 0.000000 0.255362 O\n0.230217 0.261672 0.387144 O\n0.730217 0.238328 0.112856 O\n0.987581 0.500000 0.257282 O\n0.501378 0.500000 0.244638 O\n0.000000 0.500000 0.000000 O\n0.500000 0.500000 0.000000 O\n0.730217 0.761672 0.112856 O\n0.269783 0.761672 0.887144 O\n0.512419 0.000000 0.757282 O\n0.000000 0.000000 0.000000 O\n0.998622 0.000000 0.744638 O\n0.269783 0.238328 0.887144 O\n0.012419 0.500000 0.742718 O\n0.769783 0.261672 0.612856 O\n0.498622 0.500000 0.755362 O\n",
"nsites": 38,
"nelements": 3,
"elements": [
"Sr",
"Fe",
"O"
],
"chemical_system": "Fe-O-Sr",
"density": 5.086347120306625,
"density_atomic": 0.07761293982831269,
"volume": 489.60907915689916,
"volume_molar": 7.759196821202181,
"formula_full": "Sr8 Fe8 O22",
"formula_reduced": "Sr4Fe4O11",
"formula_anonymous": "A4B4C11",
"energy": -276.89049502,
"energy_per_atom": -7.286591974210526,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -243.72849502,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 35.9970491,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:12.328000Z",
"spacegroup": 58
},
{
"id": "mp-758462",
"created_at": "2022-09-04T14:44:24.571953Z",
"structure_string": "La8 Mn8 O22\n1.0\n7.992346 0.000000 0.000000\n0.000000 7.964390 0.000000\n0.000000 7.742607 8.211147\nLa Mn O\n8 8 22\ndirect\n0.991693 0.044921 0.989230 La\n0.989906 0.552034 0.968609 La\n0.010094 0.552034 0.468609 La\n0.483662 0.933952 0.533125 La\n0.008307 0.044921 0.489230 La\n0.513620 0.463341 0.515034 La\n0.486380 0.463341 0.015034 La\n0.516338 0.933952 0.033125 La\n0.242222 0.501261 0.749576 Mn\n0.748745 0.500606 0.749740 Mn\n0.249167 0.000484 0.749735 Mn\n0.750919 0.002049 0.750195 Mn\n0.249081 0.002049 0.250195 Mn\n0.750833 0.000484 0.249735 Mn\n0.251255 0.500606 0.249740 Mn\n0.757778 0.501261 0.249576 Mn\n0.199163 0.302212 0.983399 O\n0.792157 0.300590 0.005911 O\n0.012132 0.453025 0.721805 O\n0.482308 0.511544 0.783957 O\n0.297053 0.667220 0.521194 O\n0.689728 0.735311 0.494313 O\n0.209622 0.807624 0.692059 O\n0.797644 0.800117 0.709329 O\n0.202356 0.800117 0.209329 O\n0.790378 0.807624 0.192059 O\n0.996196 0.973753 0.813762 O\n0.003804 0.973753 0.313762 O\n0.504475 0.036470 0.691726 O\n0.495525 0.036470 0.191726 O\n0.697284 0.195285 0.797502 O\n0.302716 0.195285 0.297502 O\n0.207843 0.300590 0.505911 O\n0.800837 0.302212 0.483399 O\n0.987868 0.453025 0.221805 O\n0.517692 0.511544 0.283957 O\n0.702947 0.667220 0.021194 O\n0.310272 0.735311 0.994313 O\n",
"nsites": 38,
"nelements": 3,
"elements": [
"La",
"Mn",
"O"
],
"chemical_system": "La-Mn-O",
"density": 6.045006382279943,
"density_atomic": 0.07270310753466415,
"volume": 522.6736695110585,
"volume_molar": 8.283195814056091,
"formula_full": "La8 Mn8 O22",
"formula_reduced": "La4Mn4O11",
"formula_anonymous": "A4B4C11",
"energy": -334.24080178,
"energy_per_atom": -8.795810573157896,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -305.78280178,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 36.004973,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:37.076000Z",
"spacegroup": 7
}
]
}