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=-formation_energy_per_atom&page=12175",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-formation_energy_per_atom&page=12173",
"results": [
{
"id": "mp-1036802",
"created_at": "2022-09-04T14:40:06.800265Z",
"structure_string": "Ba1 Mg30 V1 O32\n1.0\n8.662714 0.000000 0.000000\n0.000000 8.662714 0.000000\n0.000000 0.000000 8.654524\nBa Mg V O\n1 30 1 32\ndirect\n0.500000 0.500000 0.000000 Ba\n0.500000 0.000000 0.000000 Mg\n0.000000 0.500000 0.000000 Mg\n0.000000 0.000000 0.500000 Mg\n0.500000 0.000000 0.500000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.500000 Mg\n0.242845 0.242845 0.000000 Mg\n0.757155 0.242845 0.000000 Mg\n0.242845 0.757155 0.000000 Mg\n0.757155 0.757155 0.000000 Mg\n0.249215 0.249215 0.500000 Mg\n0.750785 0.249215 0.500000 Mg\n0.249215 0.750785 0.500000 Mg\n0.750785 0.750785 0.500000 Mg\n0.249733 0.000000 0.250982 Mg\n0.750267 0.000000 0.250982 Mg\n0.242341 0.500000 0.257426 Mg\n0.757659 0.500000 0.257426 Mg\n0.249733 0.000000 0.749018 Mg\n0.750267 0.000000 0.749018 Mg\n0.242341 0.500000 0.742574 Mg\n0.757659 0.500000 0.742574 Mg\n0.000000 0.249733 0.250982 Mg\n0.500000 0.242341 0.257426 Mg\n0.000000 0.750267 0.250982 Mg\n0.500000 0.757659 0.257426 Mg\n0.000000 0.249733 0.749018 Mg\n0.500000 0.242341 0.742574 Mg\n0.000000 0.750267 0.749018 Mg\n0.500000 0.757659 0.742574 Mg\n0.000000 0.000000 0.000000 V\n0.000000 0.000000 0.255200 O\n0.500000 0.000000 0.256100 O\n0.000000 0.500000 0.256100 O\n0.500000 0.500000 0.279009 O\n0.000000 0.000000 0.744800 O\n0.500000 0.000000 0.743900 O\n0.000000 0.500000 0.743900 O\n0.500000 0.500000 0.720991 O\n0.250247 0.250247 0.249364 O\n0.749753 0.250247 0.249364 O\n0.250247 0.749753 0.249364 O\n0.749753 0.749753 0.249364 O\n0.250247 0.250247 0.750636 O\n0.749753 0.250247 0.750636 O\n0.250247 0.749753 0.750636 O\n0.749753 0.749753 0.750636 O\n0.250079 0.000000 0.000000 O\n0.749921 0.000000 0.000000 O\n0.221280 0.500000 0.000000 O\n0.778720 0.500000 0.000000 O\n0.248484 0.000000 0.500000 O\n0.751516 0.000000 0.500000 O\n0.244339 0.500000 0.500000 O\n0.755661 0.500000 0.500000 O\n0.000000 0.250079 0.000000 O\n0.500000 0.221280 0.000000 O\n0.000000 0.749921 0.000000 O\n0.500000 0.778720 0.000000 O\n0.000000 0.248484 0.500000 O\n0.500000 0.244339 0.500000 O\n0.000000 0.751516 0.500000 O\n0.500000 0.755661 0.500000 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"Ba",
"Mg",
"V",
"O"
],
"chemical_system": "Ba-Mg-O-V",
"density": 3.6546982324139514,
"density_atomic": 0.09854369319375327,
"volume": 649.4581025511736,
"volume_molar": 6.11113767388388,
"formula_full": "Ba1 Mg30 V1 O32",
"formula_reduced": "BaMg30VO32",
"formula_anonymous": "ABC30D32",
"energy": -405.34287559,
"energy_per_atom": -6.33348243109375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -381.65887559,
"band_gap": 1.7377000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.0099649,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:56.141000Z",
"spacegroup": 123
},
{
"id": "mp-1209825",
"created_at": "2022-09-04T14:40:06.822719Z",
"structure_string": "Nd3 Mg3 Ag3\n1.0\n3.928043 -6.803570 0.000000\n3.928043 6.803570 0.000000\n0.000000 0.000000 4.267442\nNd Mg Ag\n3 3 3\ndirect\n0.587413 0.000000 0.000000 Nd\n0.000000 0.587413 0.000000 Nd\n0.412587 0.412587 0.000000 Nd\n0.243957 0.000000 0.500000 Mg\n0.000000 0.243957 0.500000 Mg\n0.756043 0.756043 0.500000 Mg\n0.333333 0.666667 0.500000 Ag\n0.666667 0.333333 0.500000 Ag\n0.000000 0.000000 0.000000 Ag\n",
"nsites": 9,
"nelements": 3,
"elements": [
"Nd",
"Mg",
"Ag"
],
"chemical_system": "Ag-Mg-Nd",
"density": 6.037005334366603,
"density_atomic": 0.03945770265707924,
"volume": 228.09234684080826,
"volume_molar": 15.262269099489874,
"formula_full": "Nd3 Mg3 Ag3",
"formula_reduced": "NdMgAg",
"formula_anonymous": "ABC",
"energy": -29.95301223,
"energy_per_atom": -3.3281124699999998,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -29.95301223,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0613078,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:49.797000Z",
"spacegroup": 189
},
{
"id": "mp-1238933",
"created_at": "2022-09-04T14:40:06.848222Z",
"structure_string": "Ca4 Sn4 S12\n1.0\n7.087280 0.000000 0.000000\n0.000000 7.120834 0.000000\n0.000000 0.000000 9.419872\nCa Sn S\n4 4 12\ndirect\n0.171634 0.699814 0.500000 Ca\n0.671634 0.300186 0.500000 Ca\n0.039350 0.702203 0.000000 Ca\n0.539350 0.297797 0.000000 Ca\n0.136168 0.195450 0.744377 Sn\n0.136168 0.195450 0.255623 Sn\n0.636168 0.804550 0.255623 Sn\n0.636168 0.804550 0.744377 Sn\n0.516871 0.899248 0.500000 S\n0.016871 0.100752 0.500000 S\n0.650121 0.667572 0.000000 S\n0.150121 0.332428 0.000000 S\n0.885696 0.575172 0.694489 S\n0.885696 0.575172 0.305511 S\n0.385696 0.424828 0.305511 S\n0.385696 0.424828 0.694489 S\n0.284198 0.890186 0.803296 S\n0.284198 0.890186 0.196704 S\n0.784198 0.109814 0.196704 S\n0.784198 0.109814 0.803296 S\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Ca",
"Sn",
"S"
],
"chemical_system": "Ca-S-Sn",
"density": 3.5625819333603785,
"density_atomic": 0.04207019659966215,
"volume": 475.39592434803626,
"volume_molar": 14.314505865770927,
"formula_full": "Ca4 Sn4 S12",
"formula_reduced": "CaSnS3",
"formula_anonymous": "ABC3",
"energy": -98.80128361,
"energy_per_atom": -4.9400641805,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -92.76528361,
"band_gap": 0.8479000000000005,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0003046,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:49.168000Z",
"spacegroup": 26
},
{
"id": "mp-29887",
"created_at": "2022-09-04T14:40:06.883586Z",
"structure_string": "Pr2 Cl6 O24\n1.0\n4.778930 -8.277350 0.000000\n4.778930 8.277350 0.000000\n0.000000 0.000000 5.903922\nPr Cl O\n2 6 24\ndirect\n0.333333 0.666667 0.750000 Pr\n0.666667 0.333333 0.250000 Pr\n0.707095 0.614587 0.750000 Cl\n0.092507 0.707095 0.250000 Cl\n0.614587 0.907493 0.250000 Cl\n0.385413 0.092507 0.750000 Cl\n0.907493 0.292905 0.750000 Cl\n0.292905 0.385413 0.250000 Cl\n0.806752 0.785197 0.750000 O\n0.021555 0.806752 0.250000 O\n0.785197 0.978445 0.250000 O\n0.214803 0.021555 0.750000 O\n0.978445 0.193248 0.750000 O\n0.193248 0.214803 0.250000 O\n0.803931 0.259432 0.549541 O\n0.544499 0.803931 0.049541 O\n0.465930 0.437415 0.250000 O\n0.028515 0.465930 0.750000 O\n0.437415 0.971485 0.750000 O\n0.562585 0.028515 0.250000 O\n0.971485 0.534070 0.250000 O\n0.534070 0.562585 0.750000 O\n0.803931 0.259432 0.950459 O\n0.544499 0.803931 0.450459 O\n0.259432 0.455501 0.450459 O\n0.740568 0.544499 0.950459 O\n0.455501 0.196069 0.950459 O\n0.196069 0.740568 0.450459 O\n0.196069 0.740568 0.049541 O\n0.455501 0.196069 0.549541 O\n0.740568 0.544499 0.549541 O\n0.259432 0.455501 0.049541 O\n",
"nsites": 32,
"nelements": 3,
"elements": [
"Pr",
"Cl",
"O"
],
"chemical_system": "Cl-O-Pr",
"density": 3.123256203576142,
"density_atomic": 0.06851053879516035,
"volume": 467.08142371609125,
"volume_molar": 8.790093999998449,
"formula_full": "Pr2 Cl6 O24",
"formula_reduced": "Pr(ClO4)3",
"formula_anonymous": "AB3C12",
"energy": -170.98127163,
"energy_per_atom": -5.3431647384375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -154.49327163,
"band_gap": 4.898000000000001,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0006061,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:52.836000Z",
"spacegroup": 176
},
{
"id": "mp-561095",
"created_at": "2022-09-04T14:40:06.744913Z",
"structure_string": "Li2 Ho6 Ge4 O16 F4\n1.0\n2.555325 8.859966 0.000000\n-2.555325 8.859966 0.000000\n0.000000 7.606675 8.875839\nLi Ho Ge O F\n2 6 4 16 4\ndirect\n0.500000 0.000000 0.500000 Li\n0.000000 0.500000 0.000000 Li\n0.083658 0.671979 0.151165 Ho\n0.328021 0.916342 0.348835 Ho\n0.916342 0.328021 0.848835 Ho\n0.789759 0.210241 0.250000 Ho\n0.210241 0.789759 0.750000 Ho\n0.671979 0.083658 0.651165 Ho\n0.619598 0.091170 0.989426 Ge\n0.908830 0.380402 0.510574 Ge\n0.091170 0.619598 0.489426 Ge\n0.380402 0.908830 0.010574 Ge\n0.131718 0.323827 0.329209 O\n0.868282 0.676173 0.670791 O\n0.913798 0.775991 0.365967 O\n0.893095 0.041650 0.928397 O\n0.106905 0.958350 0.071603 O\n0.958350 0.106905 0.571603 O\n0.289209 0.447533 0.976072 O\n0.710791 0.552467 0.023928 O\n0.552467 0.710791 0.523928 O\n0.447533 0.289209 0.476072 O\n0.086202 0.224009 0.634033 O\n0.775991 0.913798 0.865967 O\n0.323827 0.131718 0.829209 O\n0.224009 0.086202 0.134033 O\n0.676173 0.868282 0.170791 O\n0.041650 0.893095 0.428397 O\n0.517424 0.340188 0.171163 F\n0.340188 0.517424 0.671163 F\n0.659812 0.482576 0.328837 F\n0.482576 0.659812 0.828837 F\n",
"nsites": 32,
"nelements": 5,
"elements": [
"Li",
"Ho",
"Ge",
"O",
"F"
],
"chemical_system": "F-Ge-Ho-Li-O",
"density": 6.7182188441626565,
"density_atomic": 0.07962186896413345,
"volume": 401.8996340617771,
"volume_molar": 7.5634255241016,
"formula_full": "Li2 Ho6 Ge4 O16 F4",
"formula_reduced": "LiHo3Ge2(O4F)2",
"formula_anonymous": "AB2C2D3E8",
"energy": -242.42948263,
"energy_per_atom": -7.5759213321875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -229.58948263,
"band_gap": 4.1233,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0004794,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:55.396000Z",
"spacegroup": 15
},
{
"id": "mp-1197471",
"created_at": "2022-09-04T14:40:06.749720Z",
"structure_string": "Li2 As2 Xe6 F24\n1.0\n13.817091 0.000000 0.000000\n0.000000 7.228710 0.000000\n0.000000 0.219655 7.225721\nLi As Xe F\n2 2 6 24\ndirect\n0.886788 0.727476 0.688008 Li\n0.386788 0.272524 0.311992 Li\n0.628219 0.788005 0.796911 As\n0.128219 0.211995 0.203089 As\n0.897304 0.226986 0.691404 Xe\n0.397304 0.773014 0.308596 Xe\n0.897825 0.731151 0.188272 Xe\n0.397825 0.268849 0.811728 Xe\n0.155716 0.711972 0.723404 Xe\n0.655716 0.288028 0.276596 Xe\n0.842825 0.479199 0.590261 F\n0.342825 0.520801 0.409739 F\n0.862922 0.853951 0.435732 F\n0.362922 0.146049 0.564268 F\n0.024457 0.654005 0.591495 F\n0.524457 0.345995 0.408505 F\n0.948161 0.970989 0.785739 F\n0.448161 0.029011 0.214261 F\n0.930083 0.608704 0.938822 F\n0.430083 0.391296 0.061178 F\n0.285591 0.764689 0.849403 F\n0.785591 0.235311 0.150597 F\n0.759461 0.804052 0.795671 F\n0.259461 0.195948 0.204329 F\n0.636981 0.543716 0.812319 F\n0.136981 0.456284 0.187681 F\n0.630241 0.781193 0.552719 F\n0.130241 0.218807 0.447281 F\n0.623668 0.032917 0.783983 F\n0.123668 0.967083 0.216017 F\n0.631861 0.793185 0.042203 F\n0.131861 0.206815 0.957797 F\n0.500396 0.777264 0.798335 F\n0.000396 0.222736 0.201665 F\n",
"nsites": 34,
"nelements": 4,
"elements": [
"Li",
"As",
"Xe",
"F"
],
"chemical_system": "As-F-Li-Xe",
"density": 3.2383358177235153,
"density_atomic": 0.04711078148232903,
"volume": 721.7031628471966,
"volume_molar": 12.782935392950058,
"formula_full": "Li2 As2 Xe6 F24",
"formula_reduced": "LiAs(XeF4)3",
"formula_anonymous": "ABC3D12",
"energy": -116.80070698,
"energy_per_atom": -3.4353149111764707,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -105.71270698,
"band_gap": 2.9661,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0017148,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:47.219000Z",
"spacegroup": 4
},
{
"id": "mp-1197114",
"created_at": "2022-09-04T14:40:06.761593Z",
"structure_string": "Ni4 H48 S4 O40\n1.0\n4.990053 3.593135 -0.807175\n4.990053 -3.593135 -0.807175\n0.355737 0.000000 -24.600456\nNi H S O\n4 48 4 40\ndirect\n0.500000 0.500000 0.500000 Ni\n0.500000 0.500000 0.000000 Ni\n0.545994 0.454006 0.250000 Ni\n0.454006 0.545994 0.750000 Ni\n0.470558 0.838236 0.421387 H\n0.161764 0.529442 0.078613 H\n0.529442 0.161764 0.578613 H\n0.838236 0.470558 0.921387 H\n0.213038 0.850460 0.444886 H\n0.149540 0.786962 0.055114 H\n0.786962 0.149540 0.555114 H\n0.850460 0.213038 0.944886 H\n0.165609 0.437510 0.447502 H\n0.562490 0.834391 0.052498 H\n0.834391 0.562490 0.552498 H\n0.437510 0.165609 0.947502 H\n0.198877 0.257076 0.502147 H\n0.742924 0.801123 0.997853 H\n0.801123 0.742924 0.497853 H\n0.257076 0.198877 0.002147 H\n0.814666 0.435695 0.411472 H\n0.564305 0.185334 0.088528 H\n0.185334 0.564305 0.588528 H\n0.435695 0.814666 0.911472 H\n0.771804 0.199268 0.433230 H\n0.800732 0.228196 0.066770 H\n0.228196 0.800732 0.566770 H\n0.199268 0.771804 0.933230 H\n0.302972 0.832813 0.299268 H\n0.167187 0.697028 0.200732 H\n0.697028 0.167187 0.700732 H\n0.832813 0.302972 0.799268 H\n0.562528 0.766588 0.309647 H\n0.233412 0.437472 0.190353 H\n0.437472 0.233412 0.690353 H\n0.766588 0.562528 0.809647 H\n0.815531 0.500298 0.157208 H\n0.499702 0.184469 0.342792 H\n0.184469 0.499702 0.842792 H\n0.500298 0.815531 0.657208 H\n0.593877 0.725510 0.156824 H\n0.274490 0.406123 0.343176 H\n0.406123 0.274490 0.843176 H\n0.725510 0.593877 0.656824 H\n0.976053 0.423672 0.263426 H\n0.576328 0.023947 0.236574 H\n0.023947 0.576328 0.736574 H\n0.423672 0.976053 0.763426 H\n0.924005 0.208459 0.299935 H\n0.791541 0.075995 0.200065 H\n0.075995 0.791541 0.700065 H\n0.208459 0.924005 0.799935 H\n0.918177 0.822170 0.376791 S\n0.177830 0.081823 0.123209 S\n0.081823 0.177830 0.623209 S\n0.822170 0.918177 0.876791 S\n0.370374 0.815146 0.455347 O\n0.184854 0.629626 0.044653 O\n0.629626 0.184854 0.544653 O\n0.815146 0.370374 0.955347 O\n0.257287 0.371642 0.478894 O\n0.628358 0.742713 0.021106 O\n0.742713 0.628358 0.521106 O\n0.371642 0.257287 0.978894 O\n0.696206 0.368273 0.429810 O\n0.631727 0.303794 0.070190 O\n0.303794 0.631727 0.570190 O\n0.368273 0.696206 0.929810 O\n0.463189 0.777287 0.280687 O\n0.222713 0.536811 0.219313 O\n0.536811 0.222713 0.719313 O\n0.777287 0.463189 0.780687 O\n0.693840 0.601461 0.180704 O\n0.398539 0.306160 0.319296 O\n0.306160 0.398539 0.819296 O\n0.601461 0.693840 0.680704 O\n0.852995 0.369221 0.284341 O\n0.630779 0.147005 0.215659 O\n0.147005 0.630779 0.715659 O\n0.369221 0.852995 0.784341 O\n0.031987 0.567422 0.383413 O\n0.432578 0.968013 0.116587 O\n0.968013 0.432578 0.616587 O\n0.567422 0.031987 0.883413 O\n0.673475 0.875840 0.366029 O\n0.124160 0.326525 0.133971 O\n0.326525 0.124160 0.633971 O\n0.875840 0.673475 0.866029 O\n0.925370 0.913140 0.429608 O\n0.086860 0.074630 0.070392 O\n0.074630 0.086860 0.570392 O\n0.913140 0.925370 0.929608 O\n0.039482 0.928754 0.329690 O\n0.071246 0.960518 0.170310 O\n0.960518 0.071246 0.670310 O\n0.928754 0.039482 0.829690 O\n",
"nsites": 96,
"nelements": 4,
"elements": [
"Ni",
"H",
"S",
"O"
],
"chemical_system": "H-Ni-O-S",
"density": 1.9837111672559842,
"density_atomic": 0.10907781614533062,
"volume": 880.1056291051308,
"volume_molar": 5.520958314728595,
"formula_full": "Ni4 H48 S4 O40",
"formula_reduced": "NiH12SO10",
"formula_anonymous": "ABC10D12",
"energy": -534.1590100999999,
"energy_per_atom": -5.564156355208333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -496.5150101,
"band_gap": 5.0179,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0001097,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:48.993000Z",
"spacegroup": 15
},
{
"id": "mp-531419",
"created_at": "2022-09-04T14:40:06.762602Z",
"structure_string": "Mn16 V16 O52\n1.0\n7.030493 0.000000 0.000000\n-0.812341 7.817264 0.000000\n-3.437676 -1.207466 20.696349\nMn V O\n16 16 52\ndirect\n0.873580 0.640232 0.954137 Mn\n0.733453 0.754025 0.202616 Mn\n0.616728 0.877502 0.457240 Mn\n0.383272 0.122498 0.542760 Mn\n0.499047 0.014396 0.704549 Mn\n0.266547 0.245975 0.797384 Mn\n0.359602 0.128463 0.954068 Mn\n0.126420 0.359768 0.045863 Mn\n0.246962 0.267985 0.203499 Mn\n0.019403 0.504426 0.296929 Mn\n0.885017 0.610406 0.548093 Mn\n0.114983 0.389594 0.451907 Mn\n0.980597 0.495574 0.703071 Mn\n0.753038 0.732015 0.796501 Mn\n0.640398 0.871537 0.045932 Mn\n0.500953 0.985604 0.295451 Mn\n0.901176 0.189443 0.564917 V\n0.785099 0.306017 0.826123 V\n0.645301 0.454319 0.063548 V\n0.354699 0.545681 0.936452 V\n0.537333 0.559649 0.325461 V\n0.214901 0.693983 0.173877 V\n0.404606 0.680359 0.577719 V\n0.098824 0.810557 0.435083 V\n0.270453 0.831960 0.812863 V\n0.985657 0.908261 0.689448 V\n0.159731 0.933122 0.076003 V\n0.840269 0.066878 0.923997 V\n0.014343 0.091739 0.310552 V\n0.729547 0.168040 0.187137 V\n0.595394 0.319641 0.422281 V\n0.462667 0.440351 0.674539 V\n0.091263 0.194133 0.521505 O\n0.776137 0.505648 0.861670 O\n0.972398 0.307164 0.782511 O\n0.039412 0.947245 0.373879 O\n0.579819 0.645303 0.977995 O\n0.642204 0.644697 0.106975 O\n0.844346 0.442378 0.025941 O\n0.960588 0.052755 0.626121 O\n0.676175 0.099325 0.523408 O\n0.471232 0.243666 0.636547 O\n0.566136 0.212270 0.784186 O\n0.693037 0.314242 0.125867 O\n0.155654 0.557622 0.974059 O\n0.357796 0.355303 0.893026 O\n0.420181 0.354697 0.022005 O\n0.433864 0.787730 0.215814 O\n0.725198 0.563010 0.282043 O\n0.528768 0.756334 0.363453 O\n0.323825 0.900675 0.476592 O\n0.596698 0.677284 0.537111 O\n0.398736 0.875832 0.615995 O\n0.210053 0.013158 0.732057 O\n0.474400 0.816580 0.778202 O\n0.270547 0.018810 0.858608 O\n0.058838 0.162500 0.965407 O\n0.148812 0.132526 0.111487 O\n0.347475 0.935000 0.032620 O\n0.223863 0.494352 0.138330 O\n0.027602 0.692836 0.217489 O\n0.317330 0.465363 0.284515 O\n0.908737 0.805867 0.478495 O\n0.110071 0.616917 0.395359 O\n0.186621 0.583117 0.535476 O\n0.306963 0.685758 0.874133 O\n0.781087 0.931913 0.722334 O\n0.980958 0.719506 0.644147 O\n0.042933 0.731482 0.770255 O\n0.851188 0.867474 0.888513 O\n0.652525 0.065000 0.967380 O\n0.941162 0.837500 0.034593 O\n0.957067 0.268518 0.229745 O\n0.218913 0.068087 0.277666 O\n0.019042 0.280494 0.355853 O\n0.813379 0.416883 0.464524 O\n0.889929 0.383083 0.604641 O\n0.682670 0.534637 0.715485 O\n0.525600 0.183420 0.221798 O\n0.729453 0.981190 0.141392 O\n0.789947 0.986842 0.267943 O\n0.601264 0.124168 0.384005 O\n0.403302 0.322716 0.462889 O\n0.274802 0.436990 0.717957 O\n",
"nsites": 84,
"nelements": 3,
"elements": [
"Mn",
"V",
"O"
],
"chemical_system": "Mn-O-V",
"density": 3.687697456998455,
"density_atomic": 0.07384906272708917,
"volume": 1137.455194393243,
"volume_molar": 8.154661058130085,
"formula_full": "Mn16 V16 O52",
"formula_reduced": "Mn4V4O13",
"formula_anonymous": "A4B4C13",
"energy": -733.7849503,
"energy_per_atom": -8.735535122619048,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -644.1729503,
"band_gap": 1.5289,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 79.9976122,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:50.306000Z",
"spacegroup": 2
},
{
"id": "mp-1028848",
"created_at": "2022-09-04T14:40:06.762998Z",
"structure_string": "Te2 Mo1 W3 Se6\n1.0\n1.690757 -2.928478 0.000000\n1.690757 2.928478 0.000000\n0.000000 0.000000 38.524353\nTe Mo W Se\n2 1 3 6\ndirect\n0.666667 0.333333 0.420589 Te\n0.666667 0.333333 0.518702 Te\n0.666667 0.333333 0.281805 Mo\n0.333333 0.666667 0.093928 W\n0.333333 0.666667 0.469674 W\n0.666667 0.333333 0.657557 W\n0.333333 0.666667 0.324767 Se\n0.333333 0.666667 0.700651 Se\n0.666667 0.333333 0.050808 Se\n0.666667 0.333333 0.137045 Se\n0.333333 0.666667 0.238805 Se\n0.333333 0.666667 0.614418 Se\n",
"nsites": 12,
"nelements": 4,
"elements": [
"Te",
"Mo",
"W",
"Se"
],
"chemical_system": "Mo-Se-Te-W",
"density": 5.9911688936304275,
"density_atomic": 0.031455220708950106,
"volume": 381.49470038802116,
"volume_molar": 19.14512320775575,
"formula_full": "Te2 Mo1 W3 Se6",
"formula_reduced": "Te2Mo(WSe2)3",
"formula_anonymous": "AB2C3D6",
"energy": -85.14506863,
"energy_per_atom": -7.095422385833333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -82.31306863,
"band_gap": 2.0209,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0006912,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:47.633000Z",
"spacegroup": 156
},
{
"id": "mp-753531",
"created_at": "2022-09-04T14:40:06.764581Z",
"structure_string": "Li4 Ti12 V4 O32\n1.0\n-3.645541 -4.197702 -2.564557\n1.695604 -8.863030 5.111589\n-7.039763 1.045660 7.652779\nLi Ti V O\n4 12 4 32\ndirect\n0.875015 0.249990 0.624978 Li\n0.625000 0.750000 0.875000 Li\n0.374986 0.250009 0.125022 Li\n0.125000 0.750000 0.375000 Li\n0.375021 0.249993 0.624956 Ti\n0.125000 0.750000 0.875000 Ti\n0.874978 0.250008 0.125045 Ti\n0.624999 0.750001 0.375000 Ti\n0.500026 0.499989 0.499955 Ti\n0.249997 0.000005 0.749983 Ti\n0.000005 0.499995 0.000017 Ti\n0.749976 0.000009 0.250045 Ti\n0.625000 0.250001 0.374999 Ti\n0.375009 0.750012 0.624971 Ti\n0.125001 0.250000 0.874999 Ti\n0.874991 0.749989 0.125029 Ti\n0.250015 0.499997 0.749979 V\n0.999983 0.000001 0.000021 V\n0.750026 0.499986 0.250000 V\n0.499973 0.000013 0.500001 V\n0.353271 0.365904 0.451109 O\n0.103279 0.865910 0.701107 O\n0.853298 0.365901 0.951137 O\n0.603303 0.865897 0.201134 O\n0.646698 0.634101 0.548867 O\n0.396701 0.134098 0.798863 O\n0.146721 0.634089 0.048894 O\n0.896731 0.134094 0.298892 O\n0.229385 0.620240 0.569633 O\n0.979412 0.120248 0.819661 O\n0.729392 0.620244 0.069638 O\n0.479374 0.120266 0.319650 O\n0.469139 0.620247 0.329912 O\n0.219083 0.120246 0.579899 O\n0.969165 0.620251 0.829919 O\n0.719133 0.120238 0.079931 O\n0.349290 0.860007 0.449768 O\n0.099286 0.359983 0.699789 O\n0.849316 0.859980 0.949770 O\n0.599279 0.360004 0.199802 O\n0.650725 0.139997 0.550200 O\n0.400684 0.640019 0.800229 O\n0.150714 0.140016 0.050211 O\n0.900710 0.639991 0.300232 O\n0.530861 0.379764 0.670071 O\n0.280840 0.879747 0.920079 O\n0.030919 0.379753 0.170100 O\n0.780859 0.879754 0.420088 O\n0.770627 0.379734 0.430351 O\n0.520608 0.879757 0.680361 O\n0.270588 0.379750 0.930342 O\n0.020613 0.879763 0.180362 O\n",
"nsites": 52,
"nelements": 4,
"elements": [
"Li",
"Ti",
"V",
"O"
],
"chemical_system": "Li-O-Ti-V",
"density": 3.4862504014094635,
"density_atomic": 0.08283721479990813,
"volume": 627.7371846169033,
"volume_molar": 7.269849396248266,
"formula_full": "Li4 Ti12 V4 O32",
"formula_reduced": "LiTi3VO8",
"formula_anonymous": "ABC3D8",
"energy": -458.34156463,
"energy_per_atom": -8.81426085826923,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -429.55756463,
"band_gap": 1.5416,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0001711,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:54.676000Z",
"spacegroup": 166
},
{
"id": "mp-1186140",
"created_at": "2022-09-04T14:40:06.765771Z",
"structure_string": "Na1 In1 Pd2\n1.0\n0.000000 3.289273 3.289273\n3.289273 0.000000 3.289273\n3.289273 3.289273 0.000000\nNa In Pd\n1 1 2\ndirect\n0.750001 0.750001 0.750001 Na\n0.250000 0.250000 0.250000 In\n0.000000 0.000000 0.000000 Pd\n0.500000 0.500000 0.500000 Pd\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Na",
"In",
"Pd"
],
"chemical_system": "In-Na-Pd",
"density": 8.180699154355839,
"density_atomic": 0.05619921317728894,
"volume": 71.17537370819399,
"volume_molar": 10.715702977908686,
"formula_full": "Na1 In1 Pd2",
"formula_reduced": "NaInPd2",
"formula_anonymous": "ABC2",
"energy": -15.86514945,
"energy_per_atom": -3.9662873625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -15.86514945,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0007139,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:56.054000Z",
"spacegroup": 225
},
{
"id": "mp-1220592",
"created_at": "2022-09-04T14:40:06.755342Z",
"structure_string": "Nb12 Pd4 Se30\n1.0\n8.377423 0.000000 0.000000\n2.061004 8.121828 0.000000\n1.576373 3.360217 15.359407\nNb Pd Se\n12 4 30\ndirect\n0.028830 0.400012 0.877653 Nb\n0.359072 0.069340 0.877884 Nb\n0.693808 0.734242 0.879570 Nb\n0.306192 0.265758 0.120430 Nb\n0.640928 0.930660 0.122116 Nb\n0.971170 0.599988 0.122347 Nb\n0.182472 0.289490 0.681751 Nb\n0.514767 0.957208 0.680051 Nb\n0.850772 0.621523 0.680347 Nb\n0.149228 0.378477 0.319653 Nb\n0.485233 0.042792 0.319949 Nb\n0.817528 0.710510 0.318249 Nb\n0.000000 0.500000 0.500000 Pd\n0.332892 0.166826 0.500259 Pd\n0.667108 0.833174 0.499741 Pd\n0.500000 0.500000 0.000000 Pd\n0.139694 0.606479 0.599338 Se\n0.472386 0.273389 0.599414 Se\n0.805709 0.939273 0.599510 Se\n0.194291 0.060727 0.400490 Se\n0.527614 0.726611 0.400586 Se\n0.860306 0.393521 0.400662 Se\n0.549708 0.672812 0.631926 Se\n0.882352 0.338620 0.632186 Se\n0.215060 0.005939 0.632230 Se\n0.784940 0.994061 0.367770 Se\n0.117648 0.661380 0.367814 Se\n0.450292 0.327188 0.368074 Se\n0.320203 0.388230 0.795628 Se\n0.651925 0.054078 0.797065 Se\n0.986621 0.720027 0.797160 Se\n0.013379 0.279973 0.202840 Se\n0.348075 0.945922 0.202935 Se\n0.679797 0.611770 0.204372 Se\n0.184062 0.525247 0.990106 Se\n0.523127 0.186471 0.990051 Se\n0.851835 0.854521 0.990878 Se\n0.148165 0.145479 0.009122 Se\n0.476873 0.813529 0.009949 Se\n0.815938 0.474753 0.009894 Se\n0.061611 0.120002 0.823658 Se\n0.395118 0.790427 0.822618 Se\n0.731486 0.453719 0.822795 Se\n0.268514 0.546281 0.177205 Se\n0.604882 0.209573 0.177382 Se\n0.938389 0.879998 0.176342 Se\n",
"nsites": 46,
"nelements": 3,
"elements": [
"Nb",
"Pd",
"Se"
],
"chemical_system": "Nb-Pd-Se",
"density": 6.21177474804873,
"density_atomic": 0.04401686931555205,
"volume": 1045.0538785534952,
"volume_molar": 13.681438170506723,
"formula_full": "Nb12 Pd4 Se30",
"formula_reduced": "Nb6Pd2Se15",
"formula_anonymous": "A2B6C15",
"energy": -295.42762791,
"energy_per_atom": -6.422339737173913,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -281.26762791,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.1152236,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:49.875000Z",
"spacegroup": 2
}
]
}