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=band_gap&page=10124",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=band_gap&page=10122",
"results": [
{
"id": "mp-849793",
"created_at": "2022-09-04T14:42:04.697396Z",
"structure_string": "Li16 V16 Si16 O64\n1.0\n5.032503 8.940470 0.000000\n-5.032503 8.940470 0.000000\n0.000000 2.587632 16.305554\nLi V Si O\n16 16 16 64\ndirect\n0.202847 0.808931 0.002417 Li\n0.808931 0.202847 0.502417 Li\n0.702945 0.575932 0.253394 Li\n0.261089 0.075654 0.250793 Li\n0.140776 0.309948 0.001236 Li\n0.575932 0.702945 0.753394 Li\n0.705001 0.807848 0.003129 Li\n0.075654 0.261089 0.750793 Li\n0.309948 0.140776 0.501236 Li\n0.807848 0.705001 0.503129 Li\n0.204468 0.567886 0.252046 Li\n0.761999 0.081866 0.253825 Li\n0.640231 0.309235 0.002301 Li\n0.567886 0.204468 0.752046 Li\n0.081866 0.761999 0.753825 Li\n0.309235 0.640231 0.502301 Li\n0.881061 0.270440 0.129607 V\n0.446220 0.771740 0.129624 V\n0.270440 0.881061 0.629607 V\n0.771740 0.446220 0.629624 V\n0.004108 0.321663 0.379503 V\n0.507503 0.882355 0.379390 V\n0.321663 0.004108 0.879503 V\n0.882355 0.507503 0.879390 V\n0.378871 0.273410 0.128802 V\n0.946717 0.770245 0.131497 V\n0.273410 0.378871 0.628802 V\n0.770245 0.946717 0.631497 V\n0.008402 0.822127 0.379845 V\n0.502700 0.383705 0.379950 V\n0.822127 0.008402 0.879845 V\n0.383705 0.502700 0.879950 V\n0.101297 0.916424 0.190441 Si\n0.916424 0.101297 0.690441 Si\n0.167467 0.980521 0.439903 Si\n0.665815 0.537898 0.441075 Si\n0.980521 0.167467 0.939903 Si\n0.537898 0.665815 0.941075 Si\n0.041324 0.418610 0.188693 Si\n0.602675 0.919763 0.190331 Si\n0.418610 0.041324 0.688693 Si\n0.919763 0.602675 0.690331 Si\n0.164930 0.480230 0.439741 Si\n0.667114 0.039111 0.441830 Si\n0.480230 0.164930 0.939741 Si\n0.039111 0.667114 0.941830 Si\n0.543537 0.420143 0.188779 Si\n0.420143 0.543537 0.688779 Si\n0.670898 0.335631 0.112638 O\n0.950339 0.087312 0.202608 O\n0.524463 0.586217 0.200322 O\n0.417794 0.747637 0.020252 O\n0.335631 0.670898 0.612638 O\n0.505967 0.547674 0.424465 O\n0.984035 0.242142 0.021401 O\n0.255624 0.930124 0.178519 O\n0.087312 0.950339 0.702608 O\n0.002310 0.137975 0.424559 O\n0.586217 0.524463 0.700322 O\n0.747637 0.417794 0.520252 O\n0.547674 0.505967 0.924465 O\n0.790566 0.470029 0.361168 O\n0.292899 0.970149 0.363052 O\n0.876591 0.440454 0.171611 O\n0.242142 0.984035 0.521401 O\n0.930124 0.255624 0.678519 O\n0.137975 0.002310 0.924559 O\n0.628434 0.709871 0.455249 O\n0.593489 0.840559 0.112222 O\n0.107125 0.298238 0.270206 O\n0.604905 0.808015 0.272781 O\n0.470029 0.790566 0.861168 O\n0.970149 0.292899 0.863052 O\n0.440454 0.876591 0.671611 O\n0.168948 0.339896 0.111284 O\n0.448373 0.089328 0.201039 O\n0.132596 0.337537 0.449795 O\n0.709871 0.628434 0.955249 O\n0.840559 0.593489 0.612222 O\n0.298238 0.107125 0.770206 O\n0.808015 0.604905 0.772781 O\n0.023650 0.583131 0.202148 O\n0.919766 0.745126 0.021874 O\n0.339896 0.168948 0.611284 O\n0.509014 0.047158 0.423502 O\n0.480515 0.244776 0.020001 O\n0.755971 0.934886 0.177271 O\n0.089328 0.448373 0.701039 O\n0.337537 0.132596 0.949795 O\n0.002069 0.640468 0.425589 O\n0.583131 0.023650 0.702148 O\n0.745126 0.919766 0.521874 O\n0.047158 0.509014 0.923502 O\n0.288803 0.466878 0.361263 O\n0.796057 0.972156 0.363618 O\n0.244776 0.480515 0.520001 O\n0.379642 0.439707 0.171793 O\n0.934886 0.755971 0.677271 O\n0.640468 0.002069 0.925589 O\n0.626785 0.212286 0.455483 O\n0.090568 0.843157 0.110129 O\n0.102324 0.797186 0.268702 O\n0.607697 0.310339 0.273808 O\n0.466878 0.288803 0.861263 O\n0.972156 0.796057 0.863618 O\n0.439707 0.379642 0.671793 O\n0.212286 0.626785 0.955483 O\n0.139538 0.835302 0.449002 O\n0.843157 0.090568 0.610129 O\n0.797186 0.102324 0.768702 O\n0.310339 0.607697 0.773808 O\n0.835302 0.139538 0.949002 O\n",
"nsites": 112,
"nelements": 4,
"elements": [
"Li",
"V",
"Si",
"O"
],
"chemical_system": "Li-O-Si-V",
"density": 2.7155060965161786,
"density_atomic": 0.07633225197950005,
"volume": 1467.2696939437728,
"volume_molar": 7.889379133760286,
"formula_full": "Li16 V16 Si16 O64",
"formula_reduced": "LiVSiO4",
"formula_anonymous": "ABCD4",
"energy": -881.81370749,
"energy_per_atom": -7.873336674017857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -810.64570749,
"band_gap": 2.5348,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.3657754,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:43.587000Z",
"spacegroup": 9
},
{
"id": "mp-771329",
"created_at": "2022-09-04T14:44:19.255379Z",
"structure_string": "Na6 Cr2 P2 C2 O14\n1.0\n9.161903 -0.134957 -0.000344\n-0.011566 5.356364 -0.000158\n-0.000261 -0.000189 6.580749\nNa Cr P C O\n6 2 2 2 14\ndirect\n0.004302 0.003797 0.481801 Na\n0.175130 0.444944 0.208247 Na\n0.486493 0.494071 0.498639 Na\n0.513515 0.506355 0.998624 Na\n0.824889 0.555161 0.708371 Na\n0.995672 0.996436 0.981757 Na\n0.290814 0.037422 0.739740 Cr\n0.709039 0.961854 0.239800 Cr\n0.351516 0.986222 0.238829 P\n0.648510 0.013766 0.739136 P\n0.137322 0.501606 0.737442 C\n0.862695 0.498454 0.237499 C\n0.036709 0.326821 0.735402 O\n0.099553 0.736188 0.733614 O\n0.255971 0.061016 0.050585 O\n0.260350 0.074306 0.427318 O\n0.274041 0.443640 0.746109 O\n0.375133 0.702767 0.240875 O\n0.498049 0.136482 0.235054 O\n0.501951 0.863617 0.735138 O\n0.624850 0.297273 0.741345 O\n0.726006 0.556410 0.246150 O\n0.739670 0.925566 0.927572 O\n0.744102 0.938553 0.551127 O\n0.900460 0.263940 0.233636 O\n0.963257 0.673331 0.235390 O\n",
"nsites": 26,
"nelements": 5,
"elements": [
"Na",
"Cr",
"P",
"C",
"O"
],
"chemical_system": "C-Cr-Na-O-P",
"density": 2.8378235802583105,
"density_atomic": 0.0805111563759305,
"volume": 322.93661115235113,
"volume_molar": 7.479883572757093,
"formula_full": "Na6 Cr2 P2 C2 O14",
"formula_reduced": "Na3CrPCO7",
"formula_anonymous": "ABCD3E7",
"energy": -186.15428731,
"energy_per_atom": -7.1597802811538465,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -172.53828731,
"band_gap": 2.5348,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 7.9996795,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:29.550000Z",
"spacegroup": 4
},
{
"id": "mp-1173615",
"created_at": "2022-09-04T14:42:12.870741Z",
"structure_string": "Na2 Mg2 Ti6 O14 F2\n1.0\n3.750378 0.000000 0.000000\n0.000000 10.813117 0.000000\n0.000000 0.000000 8.904962\nNa Mg Ti O F\n2 2 6 14 2\ndirect\n0.750000 0.365869 0.321860 Na\n0.750000 0.865869 0.178140 Na\n0.750000 0.170865 0.566171 Mg\n0.750000 0.670865 0.933829 Mg\n0.250000 0.097714 0.282847 Ti\n0.250000 0.823333 0.485894 Ti\n0.250000 0.323333 0.014106 Ti\n0.250000 0.597714 0.217153 Ti\n0.750000 0.412930 0.754011 Ti\n0.750000 0.912930 0.745989 Ti\n0.250000 0.929566 0.298695 O\n0.250000 0.860375 0.693200 O\n0.250000 0.665520 0.406209 O\n0.250000 0.165520 0.093791 O\n0.250000 0.360375 0.806800 O\n0.250000 0.429566 0.201305 O\n0.750000 0.135757 0.321145 O\n0.750000 0.073666 0.747860 O\n0.750000 0.365913 0.994419 O\n0.750000 0.350495 0.568618 O\n0.750000 0.635757 0.178855 O\n0.750000 0.573666 0.752140 O\n0.750000 0.865913 0.505581 O\n0.750000 0.850495 0.931382 O\n0.250000 0.644597 0.993940 F\n0.250000 0.144597 0.506060 F\n",
"nsites": 26,
"nelements": 5,
"elements": [
"Na",
"Mg",
"Ti",
"O",
"F"
],
"chemical_system": "F-Mg-Na-O-Ti",
"density": 2.960250926838719,
"density_atomic": 0.07199715457335341,
"volume": 361.1253827192604,
"volume_molar": 8.364414949016377,
"formula_full": "Na2 Mg2 Ti6 O14 F2",
"formula_reduced": "NaMgTi3O7F",
"formula_anonymous": "ABCD3E7",
"energy": -210.08482935,
"energy_per_atom": -8.08018574423077,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -199.54282935,
"band_gap": 2.5349,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002558,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:45.131000Z",
"spacegroup": 26
},
{
"id": "mp-22849",
"created_at": "2022-09-04T14:48:10.007649Z",
"structure_string": "Bi2 I6\n1.0\n8.020777 -3.917481 0.000000\n8.020777 3.917481 0.000000\n6.107415 0.000000 6.509916\nBi I\n2 6\ndirect\n0.333241 0.333241 0.333241 Bi\n0.666759 0.666759 0.666759 Bi\n0.725035 0.435565 0.076327 I\n0.435565 0.076327 0.725035 I\n0.923673 0.274965 0.564435 I\n0.564435 0.923673 0.274965 I\n0.274965 0.564435 0.923673 I\n0.076327 0.725035 0.435565 I\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Bi",
"I"
],
"chemical_system": "Bi-I",
"density": 4.78714895533529,
"density_atomic": 0.019555155146077398,
"volume": 409.09928559706333,
"volume_molar": 30.79566853351195,
"formula_full": "Bi2 I6",
"formula_reduced": "BiI3",
"formula_anonymous": "AB3",
"energy": -23.05523965,
"energy_per_atom": -2.88190495625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -20.78123965,
"band_gap": 2.5349,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0051201,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:33.884000Z",
"spacegroup": 148
},
{
"id": "mp-1518622",
"created_at": "2022-09-04T14:46:56.272395Z",
"structure_string": "K1 Pr1 Zr2 O6\n1.0\n0.000000 -4.181988 -4.181988\n4.181988 0.000000 -4.181988\n4.181988 -4.181988 0.000000\nK Pr Zr O\n1 1 2 6\ndirect\n0.500000 0.500000 0.500000 K\n0.000000 0.000000 0.000000 Pr\n0.250000 0.250000 0.250000 Zr\n0.750000 0.750000 0.750000 Zr\n0.000000 0.000000 0.500000 O\n0.500000 0.500000 0.000000 O\n0.000000 0.500000 0.500000 O\n0.500000 0.000000 0.000000 O\n0.000000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n",
"nsites": 10,
"nelements": 4,
"elements": [
"K",
"Pr",
"Zr",
"O"
],
"chemical_system": "K-O-Pr-Zr",
"density": 5.204308869738565,
"density_atomic": 0.06836308573635717,
"volume": 146.2777739226852,
"volume_molar": 8.809053446218677,
"formula_full": "K1 Pr1 Zr2 O6",
"formula_reduced": "KPrZr2O6",
"formula_anonymous": "ABC2D6",
"energy": -86.46920805,
"energy_per_atom": -8.646920805,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -82.34720805,
"band_gap": 2.535,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:50.061000Z",
"spacegroup": 225
},
{
"id": "mp-1113764",
"created_at": "2022-09-04T14:47:15.351719Z",
"structure_string": "K1 Rb2 Ir1 F6\n1.0\n0.000000 4.562068 4.562068\n4.562068 0.000000 4.562068\n4.562068 4.562068 0.000000\nK Rb Ir F\n1 2 1 6\ndirect\n0.500000 0.500000 0.500000 K\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.000000 0.000000 0.000000 Ir\n0.776635 0.223365 0.223365 F\n0.223365 0.223365 0.776635 F\n0.223365 0.776635 0.776635 F\n0.223365 0.776635 0.223365 F\n0.776635 0.223365 0.776635 F\n0.776635 0.776635 0.223365 F\n",
"nsites": 10,
"nelements": 4,
"elements": [
"K",
"Rb",
"Ir",
"F"
],
"chemical_system": "F-Ir-K-Rb",
"density": 4.51426033058561,
"density_atomic": 0.05266047124936413,
"volume": 189.89575601492078,
"volume_molar": 11.435789724484696,
"formula_full": "K1 Rb2 Ir1 F6",
"formula_reduced": "KRb2IrF6",
"formula_anonymous": "ABC2D6",
"energy": -48.78220109,
"energy_per_atom": -4.878220109,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -46.01020109,
"band_gap": 2.5351,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0004161,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:00.031000Z",
"spacegroup": 225
},
{
"id": "mp-1209215",
"created_at": "2022-09-04T14:43:13.896619Z",
"structure_string": "Sb24 I8 O32\n1.0\n4.636162 0.000000 0.000000\n0.000000 16.085090 0.000000\n0.000000 0.000000 19.291355\nSb I O\n24 8 32\ndirect\n0.647396 0.178487 0.041322 Sb\n0.352604 0.678487 0.958678 Sb\n0.852604 0.178487 0.541322 Sb\n0.147396 0.678487 0.458678 Sb\n0.130852 0.061167 0.372218 Sb\n0.869148 0.561167 0.627782 Sb\n0.369148 0.061167 0.872218 Sb\n0.630852 0.561167 0.127782 Sb\n0.153704 0.146210 0.210803 Sb\n0.846296 0.646210 0.789197 Sb\n0.346296 0.146210 0.710803 Sb\n0.653704 0.646210 0.289197 Sb\n0.158948 0.339469 0.009288 Sb\n0.841052 0.839469 0.990712 Sb\n0.341052 0.339469 0.509288 Sb\n0.658948 0.839469 0.490712 Sb\n0.169739 0.485417 0.257156 Sb\n0.830261 0.985417 0.742844 Sb\n0.330261 0.485417 0.757156 Sb\n0.669739 0.985417 0.242844 Sb\n0.377554 0.764514 0.119657 Sb\n0.622446 0.264514 0.880343 Sb\n0.122446 0.764514 0.619657 Sb\n0.877554 0.264514 0.380343 Sb\n0.272615 0.004911 0.071262 I\n0.727385 0.504911 0.928738 I\n0.227385 0.004911 0.571262 I\n0.772615 0.504911 0.428738 I\n0.772550 0.319691 0.181480 I\n0.227450 0.819691 0.818520 I\n0.727450 0.319691 0.681480 I\n0.272550 0.819691 0.318520 I\n0.248326 0.225139 0.046773 O\n0.751674 0.725139 0.953227 O\n0.251674 0.225139 0.546773 O\n0.748326 0.725139 0.453227 O\n0.251980 0.793789 0.007394 O\n0.748020 0.293789 0.992606 O\n0.248020 0.793789 0.507394 O\n0.751980 0.293789 0.492606 O\n0.252878 0.517306 0.158427 O\n0.747122 0.017306 0.841573 O\n0.247122 0.517306 0.658427 O\n0.752878 0.017306 0.341573 O\n0.261446 0.305098 0.411135 O\n0.738554 0.805098 0.588865 O\n0.238554 0.305098 0.911135 O\n0.761446 0.805098 0.088865 O\n0.254320 0.600382 0.294458 O\n0.745680 0.100382 0.705542 O\n0.245680 0.600382 0.794458 O\n0.754320 0.100382 0.205542 O\n0.258787 0.031510 0.259572 O\n0.741213 0.531510 0.740428 O\n0.241213 0.031510 0.759572 O\n0.758787 0.531510 0.240428 O\n0.117602 0.172283 0.316758 O\n0.882398 0.672283 0.683242 O\n0.382398 0.172283 0.816758 O\n0.617602 0.672283 0.183242 O\n0.383898 0.652247 0.064458 O\n0.616102 0.152247 0.935542 O\n0.116102 0.652247 0.564458 O\n0.883898 0.152247 0.435542 O\n",
"nsites": 64,
"nelements": 3,
"elements": [
"Sb",
"I",
"O"
],
"chemical_system": "I-O-Sb",
"density": 5.1358370665792865,
"density_atomic": 0.044487207214075446,
"volume": 1438.6158180716466,
"volume_molar": 13.536792118734386,
"formula_full": "Sb24 I8 O32",
"formula_reduced": "Sb3IO4",
"formula_anonymous": "AB3C4",
"energy": -371.13429499,
"energy_per_atom": -5.79897335921875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -346.11829499,
"band_gap": 2.5352,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0118693,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:18.598000Z",
"spacegroup": 33
},
{
"id": "mp-640883",
"created_at": "2022-09-04T14:45:07.357844Z",
"structure_string": "V8 Bi8 Pb16 O48\n1.0\n5.824733 0.000000 0.000000\n0.000000 7.909258 0.000000\n0.000000 5.438418 29.866901\nV Bi Pb O\n8 8 16 48\ndirect\n0.279113 0.309597 0.192844 V\n0.220887 0.309597 0.692844 V\n0.268215 0.372270 0.951655 V\n0.731785 0.627730 0.048345 V\n0.720887 0.690403 0.807156 V\n0.768215 0.627730 0.548345 V\n0.779113 0.690403 0.307156 V\n0.231785 0.372270 0.451655 V\n0.753517 0.068079 0.649417 Bi\n0.755334 0.139916 0.891308 Bi\n0.246483 0.931921 0.350583 Bi\n0.744666 0.139916 0.391308 Bi\n0.255334 0.860084 0.608692 Bi\n0.244666 0.860084 0.108692 Bi\n0.253517 0.931921 0.850583 Bi\n0.746483 0.068079 0.149417 Bi\n0.784438 0.583201 0.175763 Pb\n0.279530 0.338123 0.578904 Pb\n0.715562 0.583201 0.675763 Pb\n0.747531 0.146936 0.026055 Pb\n0.215562 0.416799 0.824237 Pb\n0.721350 0.193205 0.770779 Pb\n0.278650 0.806795 0.229221 Pb\n0.720470 0.661877 0.421096 Pb\n0.779530 0.661877 0.921096 Pb\n0.220470 0.338123 0.078904 Pb\n0.752469 0.146936 0.526055 Pb\n0.284438 0.416799 0.324237 Pb\n0.221350 0.806795 0.729221 Pb\n0.778650 0.193205 0.270779 Pb\n0.252469 0.853064 0.973945 Pb\n0.247531 0.853064 0.473945 Pb\n0.849271 0.749147 0.999266 O\n0.979372 0.910015 0.407476 O\n0.440925 0.670630 0.048387 O\n0.470309 0.855780 0.670599 O\n0.150001 0.107811 0.724592 O\n0.269290 0.460701 0.726258 O\n0.559075 0.329370 0.951613 O\n0.772230 0.405780 0.050168 O\n0.529691 0.144220 0.329401 O\n0.970309 0.144220 0.829401 O\n0.020628 0.089985 0.592524 O\n0.730710 0.539299 0.273742 O\n0.861074 0.684510 0.095838 O\n0.462759 0.300501 0.658309 O\n0.962759 0.699499 0.841691 O\n0.349999 0.107811 0.224592 O\n0.361074 0.315490 0.404162 O\n0.013296 0.183189 0.333953 O\n0.940925 0.329370 0.451613 O\n0.230710 0.460701 0.226258 O\n0.272230 0.594220 0.449832 O\n0.769290 0.539299 0.773742 O\n0.650729 0.749147 0.499266 O\n0.480873 0.922198 0.408957 O\n0.138926 0.315490 0.904162 O\n0.849999 0.892189 0.275408 O\n0.519127 0.077802 0.591043 O\n0.537241 0.699499 0.341691 O\n0.727770 0.405780 0.550168 O\n0.503612 0.372011 0.155143 O\n0.986704 0.816811 0.666047 O\n0.980873 0.077802 0.091043 O\n0.479372 0.089985 0.092524 O\n0.513296 0.816811 0.166047 O\n0.349271 0.250853 0.500734 O\n0.150729 0.250853 0.000734 O\n0.227770 0.594220 0.949832 O\n0.638926 0.684510 0.595838 O\n0.996388 0.372011 0.655143 O\n0.520628 0.910015 0.907476 O\n0.037241 0.300501 0.158309 O\n0.496388 0.627989 0.844857 O\n0.059075 0.670630 0.548387 O\n0.029691 0.855780 0.170599 O\n0.650001 0.892189 0.775408 O\n0.019127 0.922198 0.908957 O\n0.486704 0.183189 0.833953 O\n0.003612 0.627989 0.344857 O\n",
"nsites": 80,
"nelements": 4,
"elements": [
"V",
"Bi",
"Pb",
"O"
],
"chemical_system": "Bi-O-Pb-V",
"density": 7.437164238704811,
"density_atomic": 0.058141744673852705,
"volume": 1375.9477024427392,
"volume_molar": 10.357688428135965,
"formula_full": "V8 Bi8 Pb16 O48",
"formula_reduced": "VBi(PbO3)2",
"formula_anonymous": "ABC2D6",
"energy": -553.99700053,
"energy_per_atom": -6.9249625066250005,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -507.42100053,
"band_gap": 2.5354,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0141976,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:55.694000Z",
"spacegroup": 14
},
{
"id": "mp-757506",
"created_at": "2022-09-04T14:44:59.198062Z",
"structure_string": "Li16 Co8 P16 O56\n1.0\n18.127434 0.000000 0.000000\n0.000000 7.896894 0.000000\n0.000000 0.400104 8.245658\nLi Co P O\n16 8 16 56\ndirect\n0.542885 0.352337 0.010759 Li\n0.303156 0.844992 0.007543 Li\n0.783630 0.617865 0.058931 Li\n0.103085 0.331797 0.110174 Li\n0.575199 0.906798 0.126263 Li\n0.367854 0.613946 0.256342 Li\n0.943937 0.885776 0.266546 Li\n0.184945 0.187157 0.519105 Li\n0.684945 0.812843 0.480895 Li\n0.443937 0.114224 0.733454 Li\n0.867854 0.386054 0.743658 Li\n0.075199 0.093202 0.873737 Li\n0.603085 0.668203 0.889826 Li\n0.283630 0.382135 0.941068 Li\n0.803156 0.155008 0.992457 Li\n0.042885 0.647663 0.989241 Li\n0.535780 0.111218 0.424523 Co\n0.790885 0.421926 0.416227 Co\n0.292639 0.907066 0.406436 Co\n0.041627 0.582640 0.393903 Co\n0.541627 0.417360 0.606097 Co\n0.792639 0.092934 0.593564 Co\n0.290885 0.578074 0.583773 Co\n0.035780 0.888782 0.575477 Co\n0.412798 0.065295 0.139599 P\n0.919826 0.446855 0.135209 P\n0.632202 0.446048 0.251344 P\n0.200609 0.618541 0.212256 P\n0.698456 0.102067 0.246084 P\n0.130678 0.950972 0.232771 P\n0.372073 0.262472 0.427301 P\n0.952606 0.233982 0.425317 P\n0.452606 0.766018 0.574683 P\n0.872073 0.737528 0.572699 P\n0.630678 0.049028 0.767229 P\n0.198456 0.897933 0.753916 P\n0.700609 0.381459 0.787744 P\n0.132202 0.553952 0.748656 P\n0.419826 0.553145 0.864791 P\n0.912798 0.934705 0.860401 P\n0.409708 0.114297 0.960563 O\n0.910952 0.408757 0.959269 O\n0.592843 0.543986 0.111526 O\n0.248232 0.549560 0.080737 O\n0.097485 0.076628 0.105941 O\n0.658662 0.273295 0.165550 O\n0.737393 0.013174 0.113258 O\n0.166058 0.796695 0.133636 O\n0.492911 0.035528 0.202133 O\n0.849028 0.514364 0.214311 O\n0.987835 0.559438 0.168540 O\n0.357661 0.922381 0.190703 O\n0.385418 0.229352 0.235854 O\n0.936790 0.265210 0.230808 O\n0.191187 0.035084 0.331210 O\n0.135907 0.500894 0.263885 O\n0.635689 0.989293 0.322342 O\n0.697360 0.545649 0.317482 O\n0.579944 0.366925 0.381814 O\n0.245478 0.680204 0.354897 O\n0.750988 0.175492 0.370283 O\n0.072425 0.851453 0.337457 O\n0.331147 0.429902 0.412914 O\n0.971052 0.047452 0.437751 O\n0.516782 0.654127 0.526882 O\n0.447940 0.275194 0.510462 O\n0.380068 0.729759 0.485594 O\n0.324553 0.122350 0.506351 O\n0.824553 0.877650 0.493649 O\n0.880068 0.270241 0.514406 O\n0.947940 0.724806 0.489538 O\n0.016782 0.345873 0.473118 O\n0.471052 0.952548 0.562249 O\n0.831147 0.570098 0.587086 O\n0.572425 0.148547 0.662543 O\n0.250988 0.824508 0.629717 O\n0.745478 0.319796 0.645103 O\n0.079944 0.633075 0.618186 O\n0.197360 0.454351 0.682518 O\n0.135689 0.010707 0.677658 O\n0.635907 0.499106 0.736115 O\n0.691187 0.964916 0.668790 O\n0.436790 0.734790 0.769192 O\n0.885418 0.770648 0.764146 O\n0.857661 0.077619 0.809297 O\n0.487835 0.440562 0.831460 O\n0.349028 0.485636 0.785689 O\n0.992911 0.964472 0.797867 O\n0.666058 0.203305 0.866364 O\n0.237393 0.986826 0.886742 O\n0.158662 0.726705 0.834450 O\n0.597485 0.923372 0.894059 O\n0.748232 0.450440 0.919263 O\n0.092843 0.456014 0.888474 O\n0.410952 0.591243 0.040731 O\n0.909708 0.885703 0.039437 O\n",
"nsites": 96,
"nelements": 4,
"elements": [
"Li",
"Co",
"P",
"O"
],
"chemical_system": "Co-Li-O-P",
"density": 2.777111267473485,
"density_atomic": 0.08133046850400416,
"volume": 1180.369445373029,
"volume_molar": 7.404532238374492,
"formula_full": "Li16 Co8 P16 O56",
"formula_reduced": "Li2CoP2O7",
"formula_anonymous": "AB2C2D7",
"energy": -667.42089505,
"energy_per_atom": -6.952300990104167,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -615.84489505,
"band_gap": 2.5356,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.2338428,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:50.220000Z",
"spacegroup": 4
},
{
"id": "mp-1193721",
"created_at": "2022-09-04T14:46:25.611752Z",
"structure_string": "Fe1 H12 C8 S2 N2 O2\n1.0\n5.748245 0.062855 -0.985770\n-1.406154 7.577447 -2.633446\n0.075027 0.141172 8.239435\nFe H C S N O\n1 12 8 2 2 2\ndirect\n0.500000 0.500000 0.500000 Fe\n0.090830 0.721776 0.385515 H\n0.909170 0.278224 0.614485 H\n0.127187 0.928031 0.349578 H\n0.872813 0.071969 0.650422 H\n0.045750 0.733526 0.169793 H\n0.954250 0.266474 0.830207 H\n0.694083 0.863843 0.183794 H\n0.305917 0.136157 0.816206 H\n0.407414 0.821432 0.049213 H\n0.592586 0.178568 0.950787 H\n0.489938 0.014474 0.231476 H\n0.510062 0.985526 0.768524 H\n0.153548 0.790640 0.302540 C\n0.846452 0.209360 0.697460 C\n0.406725 0.782616 0.293074 C\n0.593275 0.217384 0.706926 C\n0.509280 0.875838 0.183840 C\n0.490720 0.124162 0.816160 C\n0.916944 0.351528 0.308501 C\n0.083056 0.648472 0.691499 C\n0.157938 0.302274 0.242224 S\n0.842062 0.697726 0.757776 S\n0.739649 0.384687 0.354296 N\n0.260351 0.615313 0.645704 N\n0.529956 0.702895 0.369798 O\n0.470044 0.297105 0.630202 O\n",
"nsites": 27,
"nelements": 6,
"elements": [
"Fe",
"H",
"C",
"S",
"N",
"O"
],
"chemical_system": "C-Fe-H-N-O-S",
"density": 1.3200607552212327,
"density_atomic": 0.07448395236069073,
"volume": 362.49419028211213,
"volume_molar": 8.085151994670754,
"formula_full": "Fe1 H12 C8 S2 N2 O2",
"formula_reduced": "FeH12C8S2(NO)2",
"formula_anonymous": "AB2C2D2E8F12",
"energy": -166.61683899,
"energy_per_atom": -6.1709940366666665,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -161.25883899,
"band_gap": 2.5357,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.999771,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:35.202000Z",
"spacegroup": 2
},
{
"id": "mp-643359",
"created_at": "2022-09-04T14:40:30.123532Z",
"structure_string": "Rb2 Sn1 H12 N6\n1.0\n3.396498 -5.882907 0.000000\n3.396498 5.882907 0.000000\n0.000000 0.000000 5.717325\nRb Sn H N\n2 1 12 6\ndirect\n0.666667 0.333333 0.794953 Rb\n0.333333 0.666667 0.205047 Rb\n0.000000 0.000000 0.000000 Sn\n0.265369 0.415137 0.783089 H\n0.149768 0.734631 0.783089 H\n0.584863 0.850232 0.783089 H\n0.734631 0.584863 0.216911 H\n0.850232 0.265369 0.216911 H\n0.415137 0.149768 0.216911 H\n0.054635 0.254996 0.611076 H\n0.200361 0.945365 0.611076 H\n0.745004 0.799639 0.611076 H\n0.945365 0.745004 0.388924 H\n0.799639 0.054635 0.388924 H\n0.254996 0.200361 0.388924 H\n0.092323 0.305523 0.782315 N\n0.213200 0.907677 0.782315 N\n0.694477 0.786800 0.782315 N\n0.907677 0.694477 0.217685 N\n0.786800 0.092323 0.217685 N\n0.305523 0.213200 0.217685 N\n",
"nsites": 21,
"nelements": 4,
"elements": [
"Rb",
"Sn",
"H",
"N"
],
"chemical_system": "H-N-Rb-Sn",
"density": 2.8037791381337183,
"density_atomic": 0.09191218121639937,
"volume": 228.47896461685852,
"volume_molar": 6.552059455341817,
"formula_full": "Rb2 Sn1 H12 N6",
"formula_reduced": "Rb2Sn(H2N)6",
"formula_anonymous": "AB2C6D12",
"energy": -104.99462721,
"energy_per_atom": -4.999744152857143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -102.82862721,
"band_gap": 2.5357000000000003,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.000196,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:03.369000Z",
"spacegroup": 147
},
{
"id": "mp-1110849",
"created_at": "2022-09-04T14:48:31.366787Z",
"structure_string": "K2 Pr1 Ag1 F6\n1.0\n0.000000 4.724764 4.724764\n4.724764 0.000000 4.724764\n4.724764 4.724764 0.000000\nK Pr Ag F\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500000 Pr\n0.000000 0.000000 0.000000 Ag\n0.742011 0.257989 0.257989 F\n0.257989 0.257989 0.742011 F\n0.257989 0.742011 0.742011 F\n0.257989 0.742011 0.257989 F\n0.742011 0.257989 0.742011 F\n0.742011 0.742011 0.257989 F\n",
"nsites": 10,
"nelements": 4,
"elements": [
"K",
"Pr",
"Ag",
"F"
],
"chemical_system": "Ag-F-K-Pr",
"density": 3.471208989577904,
"density_atomic": 0.047405599450502496,
"volume": 210.94554474395537,
"volume_molar": 12.703437631429773,
"formula_full": "K2 Pr1 Ag1 F6",
"formula_reduced": "K2PrAgF6",
"formula_anonymous": "ABC2D6",
"energy": -52.13621493,
"energy_per_atom": -5.213621493,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -49.36421493,
"band_gap": 2.5361,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0011946,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:58.217000Z",
"spacegroup": 225
}
]
}