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=12182",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=is_theoretical&page=12180",
"results": [
{
"id": "mp-1233041",
"created_at": "2022-09-04T14:41:50.872823Z",
"structure_string": "K2 Nd4 Mg1 Nb2 O12\n1.0\n5.662560 0.041060 0.208650\n-2.850372 5.949313 -1.684278\n0.364158 1.257456 12.313846\nK Nd Mg Nb O\n2 4 1 2 12\ndirect\n0.008240 0.112888 0.375187 K\n0.774801 0.583814 0.477428 K\n0.153005 0.289097 0.951845 Nd\n0.560375 0.154170 0.139507 Nd\n0.454451 0.866565 0.860059 Nd\n0.866027 0.744681 0.062822 Nd\n0.091940 0.088831 0.670689 Mg\n0.727797 0.394471 0.793592 Nb\n0.292918 0.642858 0.217569 Nb\n0.039095 0.568894 0.891809 O\n0.180464 0.882606 0.214567 O\n0.264736 0.014315 0.000618 O\n0.845927 0.148539 0.788851 O\n0.647700 0.884166 0.215683 O\n0.752432 0.011487 0.000867 O\n0.363943 0.146242 0.787614 O\n0.979723 0.459444 0.118764 O\n0.797000 0.493702 0.664580 O\n0.216379 0.541389 0.349291 O\n0.451753 0.459374 0.120450 O\n0.562544 0.568022 0.891064 O\n",
"nsites": 21,
"nelements": 5,
"elements": [
"K",
"Nd",
"Mg",
"Nb",
"O"
],
"chemical_system": "K-Mg-Nb-Nd-O",
"density": 4.111181208354922,
"density_atomic": 0.04917550040973801,
"volume": 427.0419177237587,
"volume_molar": 12.246221614061016,
"formula_full": "K2 Nd4 Mg1 Nb2 O12",
"formula_reduced": "K2Nd4MgNb2O12",
"formula_anonymous": "AB2C2D4E12",
"energy": -168.09547241,
"energy_per_atom": -8.004546305238096,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -159.85147241,
"band_gap": 0.6721999999999997,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 9e-07,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:31.923000Z",
"spacegroup": 1
},
{
"id": "mp-1026678",
"created_at": "2022-09-04T14:42:03.668339Z",
"structure_string": "Mg14 Si1 C1\n1.0\n6.206072 0.000000 0.000000\n-3.103036 5.374616 0.000000\n0.000000 0.000000 9.826287\nMg Si C\n14 1 1\ndirect\n0.168784 0.834391 0.125000 Mg\n0.162378 0.831188 0.625000 Mg\n0.665609 0.331216 0.125000 Mg\n0.668812 0.337622 0.625000 Mg\n0.665609 0.834391 0.125000 Mg\n0.668812 0.831188 0.625000 Mg\n0.326922 0.173078 0.387299 Mg\n0.326922 0.173078 0.862701 Mg\n0.326922 0.653845 0.387299 Mg\n0.326922 0.653845 0.862701 Mg\n0.846155 0.173078 0.387299 Mg\n0.846155 0.173078 0.862701 Mg\n0.833333 0.666667 0.376196 Mg\n0.833333 0.666667 0.873804 Mg\n0.166667 0.333333 0.125000 Si\n0.166667 0.333333 0.625000 C\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Mg",
"Si",
"C"
],
"chemical_system": "C-Mg-Si",
"density": 1.9270692446018156,
"density_atomic": 0.04881646055519959,
"volume": 327.7582974682869,
"volume_molar": 12.336291266324848,
"formula_full": "Mg14 Si1 C1",
"formula_reduced": "Mg14SiC",
"formula_anonymous": "ABC14",
"energy": -32.36118959,
"energy_per_atom": -2.022574349375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -32.36118959,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1e-07,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:40.474000Z",
"spacegroup": 187
},
{
"id": "mp-1021300",
"created_at": "2022-09-04T14:42:03.672513Z",
"structure_string": "K2 Mg12 Ga2\n1.0\n5.127349 0.000000 0.000000\n0.000000 6.837244 0.000000\n0.000000 0.000000 11.732675\nK Mg Ga\n2 12 2\ndirect\n0.000000 0.500000 0.670624 K\n0.000000 0.000000 0.170624 K\n0.000000 0.261137 0.917809 Mg\n0.000000 0.738863 0.917809 Mg\n0.000000 0.500000 0.163718 Mg\n0.500000 0.273291 0.072852 Mg\n0.500000 0.726709 0.072852 Mg\n0.500000 0.500000 0.333218 Mg\n0.000000 0.761137 0.417809 Mg\n0.000000 0.238863 0.417809 Mg\n0.000000 0.000000 0.663718 Mg\n0.500000 0.773291 0.572852 Mg\n0.500000 0.226709 0.572852 Mg\n0.500000 0.000000 0.833218 Mg\n0.500000 0.500000 0.851118 Ga\n0.500000 0.000000 0.351118 Ga\n",
"nsites": 16,
"nelements": 3,
"elements": [
"K",
"Mg",
"Ga"
],
"chemical_system": "Ga-K-Mg",
"density": 2.0561462023158756,
"density_atomic": 0.038899944693829513,
"volume": 411.3116387679079,
"volume_molar": 15.48110365554134,
"formula_full": "K2 Mg12 Ga2",
"formula_reduced": "KMg6Ga",
"formula_anonymous": "ABC6",
"energy": -25.28763333,
"energy_per_atom": -1.580477083125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -25.28763333,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0031478,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:35.633000Z",
"spacegroup": 38
},
{
"id": "mp-743704",
"created_at": "2022-09-04T14:41:56.711978Z",
"structure_string": "Ca8 Y4 Al14 Cr4 Si2 O48\n1.0\n10.515095 0.000000 0.000000\n-3.530125 9.923899 0.000000\n-3.466962 -4.954314 8.625419\nCa Y Al Cr Si O\n8 4 14 4 2 48\ndirect\n0.378249 0.625475 0.752678 Ca\n0.124551 0.754471 0.877347 Ca\n0.874484 0.247020 0.124618 Ca\n0.622357 0.372628 0.246583 Ca\n0.748388 0.627562 0.875513 Ca\n0.872830 0.119897 0.744284 Ca\n0.374884 0.252986 0.629424 Ca\n0.750436 0.122218 0.377782 Ca\n0.625966 0.747439 0.370897 Y\n0.252367 0.880694 0.624439 Y\n0.128290 0.882084 0.255341 Y\n0.249653 0.369419 0.123161 Y\n0.875668 0.755230 0.629672 Al\n0.378273 0.751235 0.128252 Al\n0.251270 0.628118 0.374355 Al\n0.998909 0.999064 0.997495 Al\n0.873473 0.627671 0.253765 Al\n0.127318 0.370850 0.746545 Al\n0.499699 0.498356 0.999942 Al\n0.618888 0.248976 0.871766 Al\n0.747249 0.369552 0.624364 Al\n0.125939 0.245949 0.370104 Al\n0.248650 0.125873 0.874339 Al\n0.499420 0.002958 0.500621 Al\n0.372088 0.122941 0.248096 Al\n0.003626 0.003034 0.502027 Al\n0.501252 0.000193 0.002228 Cr\n0.997412 0.498028 0.996690 Cr\n0.998950 0.498599 0.500647 Cr\n0.499555 0.498199 0.499464 Cr\n0.625805 0.874992 0.748792 Si\n0.750116 0.873371 0.126174 Si\n0.877350 0.894463 0.569385 O\n0.490945 0.884843 0.796020 O\n0.304304 0.982597 0.879145 O\n0.610221 0.908620 0.602939 O\n0.800053 0.911206 0.307055 O\n0.518114 0.895227 0.325084 O\n0.299159 0.820513 0.418079 O\n0.399601 0.580396 0.377659 O\n0.016382 0.697655 0.611854 O\n0.196626 0.619279 0.516648 O\n0.607112 0.694004 0.996286 O\n0.175229 0.982199 0.102985 O\n0.021509 0.820871 0.400744 O\n0.385405 0.804879 0.984927 O\n0.417526 0.597584 0.118375 O\n0.179578 0.696737 0.083273 O\n0.584988 0.693859 0.700405 O\n0.895173 0.887841 0.089452 O\n0.679089 0.602369 0.484488 O\n0.102472 0.484317 0.178396 O\n0.890409 0.486962 0.308695 O\n0.925245 0.617737 0.104173 O\n0.323249 0.425407 0.807245 O\n0.920116 0.805095 0.821745 O\n0.079218 0.197945 0.176299 O\n0.680629 0.584158 0.201800 O\n0.084667 0.389729 0.903864 O\n0.108473 0.512209 0.689978 O\n0.901362 0.511551 0.821014 O\n0.320284 0.404383 0.513141 O\n0.099403 0.118250 0.921514 O\n0.414770 0.317455 0.298109 O\n0.822110 0.311794 0.922860 O\n0.584829 0.404922 0.889673 O\n0.617592 0.192178 0.014454 O\n0.985266 0.179323 0.597888 O\n0.397260 0.319741 0.017098 O\n0.805531 0.004777 0.891497 O\n0.807233 0.388902 0.487561 O\n0.989279 0.309458 0.389356 O\n0.602930 0.423385 0.615579 O\n0.694502 0.178533 0.583424 O\n0.479764 0.094517 0.679862 O\n0.193548 0.073618 0.678701 O\n0.381435 0.076048 0.396299 O\n0.702163 0.006342 0.116404 O\n0.515244 0.113780 0.195165 O\n0.116640 0.097259 0.416000 O\n",
"nsites": 80,
"nelements": 6,
"elements": [
"Ca",
"Y",
"Al",
"Cr",
"Si",
"O"
],
"chemical_system": "Al-Ca-Cr-O-Si-Y",
"density": 3.8486792495760405,
"density_atomic": 0.08888208822644043,
"volume": 900.0688619757449,
"volume_molar": 6.775426725638685,
"formula_full": "Ca8 Y4 Al14 Cr4 Si2 O48",
"formula_reduced": "Ca4Y2Al7Cr2SiO24",
"formula_anonymous": "AB2C2D4E7F24",
"energy": -642.64331911,
"energy_per_atom": -8.033041488875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -601.67131911,
"band_gap": 0.4779999999999997,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.0000499,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:31.951000Z",
"spacegroup": 1
},
{
"id": "mp-1213676",
"created_at": "2022-09-04T14:42:04.408342Z",
"structure_string": "Eu16 Ni36 P22\n1.0\n0.000000 0.000000 -3.934713\n-9.159593 -15.864881 0.000000\n-9.159593 15.864881 0.000000\nEu Ni P\n16 36 22\ndirect\n0.500000 0.523799 0.047599 Eu\n0.500000 0.523799 0.476201 Eu\n0.500000 0.952401 0.476201 Eu\n0.500000 0.738696 0.477393 Eu\n0.500000 0.738696 0.261304 Eu\n0.500000 0.522607 0.261304 Eu\n0.000000 0.219917 0.439833 Eu\n-0.000000 0.219917 0.780083 Eu\n-0.000000 0.560167 0.780083 Eu\n-0.000000 0.000123 0.215403 Eu\n-0.000000 0.215280 0.999877 Eu\n-0.000000 0.215280 0.215403 Eu\n0.000000 0.784597 0.784720 Eu\n-0.000000 0.784597 0.999877 Eu\n0.000000 0.000123 0.784720 Eu\n-0.000000 -0.000000 0.000000 Eu\n0.500000 0.290185 0.580369 Ni\n0.500000 0.290185 0.709815 Ni\n0.500000 0.419631 0.709815 Ni\n0.500000 0.924096 0.294263 Ni\n0.500000 0.370168 0.075904 Ni\n0.500000 0.370168 0.294263 Ni\n0.500000 0.705737 0.629832 Ni\n0.500000 0.705737 0.075904 Ni\n0.500000 0.924096 0.629832 Ni\n0.000000 0.600409 0.631575 Ni\n-0.000000 0.031166 0.399591 Ni\n0.000000 0.031166 0.631575 Ni\n-0.000000 0.368425 0.968834 Ni\n-0.000000 0.368425 0.399591 Ni\n-0.000000 0.600409 0.968834 Ni\n0.000000 0.815932 0.631863 Ni\n-0.000000 0.815932 0.184068 Ni\n-0.000000 0.368137 0.184068 Ni\n-0.000000 0.593377 0.186754 Ni\n0.000000 0.593377 0.406623 Ni\n0.000000 0.813246 0.406623 Ni\n0.500000 0.926722 0.853443 Ni\n0.500000 0.926722 0.073278 Ni\n0.500000 0.146557 0.073278 Ni\n0.500000 0.500772 0.630431 Ni\n0.500000 0.129659 0.499228 Ni\n0.500000 0.129659 0.630431 Ni\n0.500000 0.369569 0.870341 Ni\n0.500000 0.369569 0.499228 Ni\n0.500000 0.500772 0.870341 Ni\n-0.000000 0.384063 0.768126 Ni\n0.000000 0.384063 0.615937 Ni\n0.000000 0.231874 0.615937 Ni\n0.500000 0.145413 0.290826 Ni\n0.500000 0.145413 0.854587 Ni\n0.500000 0.709174 0.854587 Ni\n-0.000000 0.666667 0.333333 P\n0.500000 0.854355 0.708711 P\n0.500000 0.854355 0.145645 P\n0.500000 0.291289 0.145645 P\n0.000000 0.883672 0.331074 P\n-0.000000 0.447402 0.116328 P\n-0.000000 0.447402 0.331074 P\n0.000000 0.668926 0.552598 P\n-0.000000 0.668926 0.116328 P\n0.000000 0.883672 0.552598 P\n0.000000 0.451984 0.903968 P\n-0.000000 0.451984 0.548016 P\n-0.000000 0.096032 0.548016 P\n0.500000 0.640575 0.711432 P\n0.500000 0.070857 0.359425 P\n0.500000 0.070857 0.711432 P\n0.500000 0.288568 0.929143 P\n0.500000 0.288568 0.359425 P\n0.500000 0.640575 0.929143 P\n0.500000 0.072459 0.144917 P\n0.500000 0.072459 0.927541 P\n0.500000 0.855083 0.927541 P\n",
"nsites": 74,
"nelements": 3,
"elements": [
"Eu",
"Ni",
"P"
],
"chemical_system": "Eu-Ni-P",
"density": 7.588336695264817,
"density_atomic": 0.0647106360339016,
"volume": 1143.5523514439224,
"volume_molar": 9.306261117330122,
"formula_full": "Eu16 Ni36 P22",
"formula_reduced": "Eu8Ni18P11",
"formula_anonymous": "A8B11C18",
"energy": -550.28308622,
"energy_per_atom": -7.436257921891891,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -550.28308622,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 106.0308343,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:45.498000Z",
"spacegroup": 187
},
{
"id": "mp-548403",
"created_at": "2022-09-04T14:42:04.433517Z",
"structure_string": "Ca2 C2 O6\n1.0\n3.124747 -4.426836 0.000000\n3.124747 4.426836 0.000000\n0.000000 0.000000 3.786270\nCa C O\n2 2 6\ndirect\n0.194949 0.805051 0.750000 Ca\n0.805051 0.194949 0.250000 Ca\n0.640759 0.640759 0.000000 C\n0.359241 0.359241 0.500000 C\n0.583496 0.416504 0.750000 O\n0.416504 0.583496 0.250000 O\n0.134293 0.351789 0.662584 O\n0.351789 0.134293 0.337416 O\n0.865707 0.648211 0.162584 O\n0.648211 0.865707 0.837416 O\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Ca",
"C",
"O"
],
"chemical_system": "C-Ca-O",
"density": 3.1732658812663006,
"density_atomic": 0.0954663088400933,
"volume": 104.7489959704011,
"volume_molar": 6.308131982024283,
"formula_full": "Ca2 C2 O6",
"formula_reduced": "CaCO3",
"formula_anonymous": "ABC3",
"energy": -75.93784954,
"energy_per_atom": -7.593784954,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -71.81584954,
"band_gap": 5.7242,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001961,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:39.852000Z",
"spacegroup": 20
},
{
"id": "mp-1178972",
"created_at": "2022-09-04T14:42:03.681882Z",
"structure_string": "U4 Sb8 F60\n1.0\n15.903402 0.000000 0.000000\n0.000000 8.532829 0.000000\n0.000000 0.469646 10.480724\nU Sb F\n4 8 60\ndirect\n0.623804 0.752889 0.334916 U\n0.123804 0.247111 0.165084 U\n0.876196 0.752889 0.834916 U\n0.376196 0.247111 0.665084 U\n0.283686 0.643500 0.051632 Sb\n0.947235 0.869022 0.222218 Sb\n0.716314 0.356500 0.948368 Sb\n0.447235 0.130978 0.277782 Sb\n0.783686 0.356500 0.448368 Sb\n0.552765 0.869022 0.722218 Sb\n0.216314 0.643500 0.551632 Sb\n0.052765 0.130978 0.777782 Sb\n0.836530 0.184260 0.531884 F\n0.054148 0.117987 0.964557 F\n0.615517 0.469779 0.939919 F\n0.163470 0.815740 0.468116 F\n0.681943 0.833385 0.174429 F\n0.453964 0.018536 0.708203 F\n0.231450 0.469983 0.151275 F\n0.619415 0.054323 0.717052 F\n0.282867 0.152906 0.564387 F\n0.884483 0.469779 0.439919 F\n0.853674 0.731771 0.221999 F\n0.181943 0.166615 0.325571 F\n0.528453 0.292831 0.286786 F\n0.459630 0.349759 0.779506 F\n0.732940 0.227172 0.331126 F\n0.353674 0.268229 0.278001 F\n0.767060 0.227172 0.831126 F\n0.416390 0.405246 0.529372 F\n0.083610 0.405246 0.029372 F\n0.554148 0.882013 0.535443 F\n0.955106 0.869476 0.401976 F\n0.046036 0.018536 0.208203 F\n0.218751 0.593083 0.910673 F\n0.971547 0.292831 0.786786 F\n0.818057 0.833385 0.674429 F\n0.782867 0.847094 0.935613 F\n0.471547 0.707169 0.713214 F\n0.583610 0.594754 0.470628 F\n0.731450 0.530017 0.348725 F\n0.717133 0.847094 0.435613 F\n0.646326 0.731771 0.721999 F\n0.119415 0.945677 0.782948 F\n0.336530 0.815740 0.968116 F\n0.232940 0.772828 0.168874 F\n0.146326 0.268229 0.778001 F\n0.267060 0.772828 0.668874 F\n0.718751 0.406917 0.589327 F\n0.546036 0.981464 0.291797 F\n0.945852 0.882013 0.035443 F\n0.445852 0.117987 0.464557 F\n0.281249 0.593083 0.410673 F\n0.217133 0.152906 0.064387 F\n0.455106 0.130524 0.098024 F\n0.768550 0.530017 0.848725 F\n0.044894 0.130524 0.598024 F\n0.115517 0.530221 0.560081 F\n0.028453 0.707169 0.213214 F\n0.040370 0.349759 0.279506 F\n0.916390 0.594754 0.970628 F\n0.953964 0.981464 0.791797 F\n0.318057 0.166615 0.825571 F\n0.268550 0.469983 0.651275 F\n0.880585 0.054323 0.217052 F\n0.544894 0.869476 0.901976 F\n0.663470 0.184260 0.031884 F\n0.781249 0.406917 0.089327 F\n0.384483 0.530221 0.060081 F\n0.540370 0.650241 0.220494 F\n0.959630 0.650241 0.720494 F\n0.380585 0.945677 0.282948 F\n",
"nsites": 72,
"nelements": 3,
"elements": [
"U",
"Sb",
"F"
],
"chemical_system": "F-Sb-U",
"density": 3.5798186398615517,
"density_atomic": 0.050624195270550475,
"volume": 1422.2448300701076,
"volume_molar": 11.895775780367316,
"formula_full": "U4 Sb8 F60",
"formula_reduced": "USb2F15",
"formula_anonymous": "AB2C15",
"energy": -406.88876958,
"energy_per_atom": -5.651232910833333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -379.16876958,
"band_gap": 0.3167,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.0910495,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:33.242000Z",
"spacegroup": 14
},
{
"id": "mp-36600",
"created_at": "2022-09-04T14:42:04.696637Z",
"structure_string": "Ag6 S2 Br2\n1.0\n0.000000 4.905600 4.963868\n4.801228 0.000000 4.963868\n4.801228 4.905600 0.000000\nAg S Br\n6 2 2\ndirect\n0.435853 0.435853 0.064147 Ag\n0.563872 0.939330 0.060670 Ag\n0.935853 0.935853 0.564147 Ag\n0.939330 0.563872 0.436128 Ag\n0.445330 0.445330 0.554670 Ag\n0.063791 0.063791 0.936209 Ag\n0.254481 0.754154 0.245846 S\n0.754154 0.254481 0.745519 S\n0.996189 0.496149 0.003811 Br\n0.496149 0.996189 0.503851 Br\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Ag",
"S",
"Br"
],
"chemical_system": "Ag-Br-S",
"density": 6.1865134204165955,
"density_atomic": 0.04276665831475173,
"volume": 233.82701370779412,
"volume_molar": 14.081391900387857,
"formula_full": "Ag6 S2 Br2",
"formula_reduced": "Ag3SBr",
"formula_anonymous": "ABC3",
"energy": -31.96363589,
"energy_per_atom": -3.1963635889999997,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -29.88963589,
"band_gap": 0.3976999999999999,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0005966,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:40.786000Z",
"spacegroup": 42
},
{
"id": "mp-1519646",
"created_at": "2022-09-04T14:42:03.697789Z",
"structure_string": "Ba2 Dy2 Sn2 Sb2 O12\n1.0\n5.932004 0.000000 0.000000\n0.000000 5.932004 0.000000\n0.000000 0.000000 8.530837\nBa Dy Sn Sb O\n2 2 2 2 12\ndirect\n-0.000000 0.500000 0.250000 Ba\n0.500000 -0.000000 0.750000 Ba\n-0.000000 -0.000000 0.000000 Dy\n0.500000 0.500000 0.500000 Dy\n0.500000 -0.000000 0.250000 Sn\n0.000000 0.500000 0.750000 Sn\n0.000000 -0.000000 0.500000 Sb\n0.500000 0.500000 0.000000 Sb\n0.000000 -0.000000 0.263226 O\n0.500000 0.500000 0.236774 O\n0.000000 -0.000000 0.736774 O\n0.500000 0.500000 0.763226 O\n0.311392 0.217605 0.012426 O\n0.688608 0.782395 0.012426 O\n0.782395 0.311392 0.987574 O\n0.217605 0.688608 0.987574 O\n0.811392 0.282395 0.512426 O\n0.188608 0.717605 0.512426 O\n0.282395 0.188608 0.487574 O\n0.717605 0.811392 0.487574 O\n",
"nsites": 20,
"nelements": 5,
"elements": [
"Ba",
"Dy",
"Sn",
"Sb",
"O"
],
"chemical_system": "Ba-Dy-O-Sb-Sn",
"density": 7.039502983346978,
"density_atomic": 0.06662473296250677,
"volume": 300.1888204378252,
"volume_molar": 9.03889665627474,
"formula_full": "Ba2 Dy2 Sn2 Sb2 O12",
"formula_reduced": "BaDySnSbO6",
"formula_anonymous": "ABCDE6",
"energy": -141.3407089,
"energy_per_atom": -7.067035445,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -133.0967089,
"band_gap": 2.3335,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 5.71e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:31.265000Z",
"spacegroup": 118
},
{
"id": "mp-1187516",
"created_at": "2022-09-04T14:42:18.380951Z",
"structure_string": "Yb1 Si1 O3\n1.0\n3.561214 0.000000 0.000000\n0.000000 3.561214 0.000000\n0.000000 0.000000 3.561214\nYb Si O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Yb\n0.500000 0.500000 0.500000 Si\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Yb",
"Si",
"O"
],
"chemical_system": "O-Si-Yb",
"density": 9.159461190122546,
"density_atomic": 0.1107071799907778,
"volume": 45.164188993130466,
"volume_molar": 5.439702068557487,
"formula_full": "Yb1 Si1 O3",
"formula_reduced": "YbSiO3",
"formula_anonymous": "ABC3",
"energy": -38.9652356,
"energy_per_atom": -7.79304712,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -36.9042356,
"band_gap": 4.068899999999999,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0010071,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:45.696000Z",
"spacegroup": 221
},
{
"id": "mp-1208044",
"created_at": "2022-09-04T14:41:56.746878Z",
"structure_string": "Tm4 Cu2 Ge4 O16\n1.0\n-0.026962 0.000000 -5.122400\n8.108859 0.000000 0.093547\n-4.040949 -7.460777 2.514426\nTm Cu Ge O\n4 2 4 16\ndirect\n0.113895 0.300833 0.760090 Tm\n0.353805 0.540742 0.239910 Tm\n0.365950 0.044684 0.241120 Tm\n0.124830 0.803564 0.758880 Tm\n0.546937 0.925935 0.585219 Cu\n0.961717 0.340716 0.414781 Cu\n0.789371 0.162461 0.000000 Ge\n0.971212 0.888369 0.421118 Ge\n0.550095 0.467251 0.578882 Ge\n0.685180 0.666614 0.000000 Ge\n0.173761 0.097312 0.468816 O\n0.704945 0.628497 0.531184 O\n0.477912 0.062969 0.812464 O\n0.665448 0.250505 0.187536 O\n0.475761 0.490112 0.000000 O\n0.194952 0.742501 0.482561 O\n0.712391 0.259940 0.517439 O\n0.004874 0.756750 0.183801 O\n0.821073 0.572949 0.816199 O\n0.003943 0.338616 0.000000 O\n0.476168 0.838005 0.000000 O\n0.593663 0.838115 0.337063 O\n0.256600 0.501053 0.662937 O\n0.012594 0.995134 0.000000 O\n0.936240 0.005564 0.660356 O\n0.275884 0.345208 0.339644 O\n",
"nsites": 26,
"nelements": 4,
"elements": [
"Tm",
"Cu",
"Ge",
"O"
],
"chemical_system": "Cu-Ge-O-Tm",
"density": 7.2308973625876245,
"density_atomic": 0.08390395316851468,
"volume": 309.8781287191676,
"volume_molar": 7.177421959970099,
"formula_full": "Tm4 Cu2 Ge4 O16",
"formula_reduced": "Tm2Cu(GeO4)2",
"formula_anonymous": "AB2C2D8",
"energy": -194.57207103,
"energy_per_atom": -7.483541193461538,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -183.58007103,
"band_gap": 0.6673,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9997272,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:33.524000Z",
"spacegroup": 8
},
{
"id": "mp-1037204",
"created_at": "2022-09-04T14:41:56.751904Z",
"structure_string": "Mg30 Zn1 Cu1 O32\n1.0\n8.516832 0.000000 0.000000\n0.000000 8.516832 0.000000\n0.000000 0.000000 8.517940\nMg Zn Cu O\n30 1 1 32\ndirect\n0.000000 0.500000 0.000000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.000000 0.000000 Mg\n0.500000 0.000000 0.500000 Mg\n0.500000 0.500000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.000000 0.249770 0.250812 Mg\n0.000000 0.249770 0.749188 Mg\n0.000000 0.750230 0.250812 Mg\n0.000000 0.750230 0.749188 Mg\n0.500000 0.249821 0.250145 Mg\n0.500000 0.249821 0.749855 Mg\n0.500000 0.750179 0.250145 Mg\n0.500000 0.750179 0.749855 Mg\n0.249770 0.000000 0.250812 Mg\n0.249770 0.000000 0.749188 Mg\n0.249821 0.500000 0.250145 Mg\n0.249821 0.500000 0.749855 Mg\n0.750230 0.000000 0.250812 Mg\n0.750230 0.000000 0.749188 Mg\n0.750179 0.500000 0.250145 Mg\n0.750179 0.500000 0.749855 Mg\n0.249945 0.249945 0.000000 Mg\n0.249314 0.249314 0.500000 Mg\n0.249945 0.750055 0.000000 Mg\n0.249314 0.750686 0.500000 Mg\n0.750055 0.249945 0.000000 Mg\n0.750686 0.249314 0.500000 Mg\n0.750055 0.750055 0.000000 Mg\n0.750686 0.750686 0.500000 Mg\n0.000000 0.000000 0.000000 Zn\n0.000000 0.000000 0.500000 Cu\n0.252612 0.000000 0.000000 O\n0.254171 0.000000 0.500000 O\n0.250103 0.500000 0.000000 O\n0.250107 0.500000 0.500000 O\n0.747388 0.000000 0.000000 O\n0.745829 0.000000 0.500000 O\n0.749897 0.500000 0.000000 O\n0.749893 0.500000 0.500000 O\n0.249384 0.249384 0.249998 O\n0.249384 0.249384 0.750002 O\n0.249384 0.750616 0.249998 O\n0.249384 0.750616 0.750002 O\n0.750616 0.249384 0.249998 O\n0.750616 0.249384 0.750002 O\n0.750616 0.750616 0.249998 O\n0.750616 0.750616 0.750002 O\n0.000000 0.000000 0.250602 O\n0.000000 0.000000 0.749398 O\n0.000000 0.500000 0.249905 O\n0.000000 0.500000 0.750095 O\n0.500000 0.000000 0.249905 O\n0.500000 0.000000 0.750095 O\n0.500000 0.500000 0.249910 O\n0.500000 0.500000 0.750090 O\n0.000000 0.252612 0.000000 O\n0.000000 0.254171 0.500000 O\n0.000000 0.747388 0.000000 O\n0.000000 0.745829 0.500000 O\n0.500000 0.250103 0.000000 O\n0.500000 0.250107 0.500000 O\n0.500000 0.749897 0.000000 O\n0.500000 0.749893 0.500000 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"Mg",
"Zn",
"Cu",
"O"
],
"chemical_system": "Cu-Mg-O-Zn",
"density": 3.6821894119890137,
"density_atomic": 0.103583179163314,
"volume": 617.8609356939572,
"volume_molar": 5.813821132584873,
"formula_full": "Mg30 Zn1 Cu1 O32",
"formula_reduced": "Mg30ZnCuO32",
"formula_anonymous": "ABC30D32",
"energy": -399.40756626,
"energy_per_atom": -6.2407432228125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -377.42356626,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.0000002,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:40.007000Z",
"spacegroup": 123
}
]
}