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=-nelements&page=10262",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-nelements&page=10260",
"results": [
{
"id": "mp-622620",
"created_at": "2022-09-04T14:47:11.342543Z",
"structure_string": "Er4 Ni4 Sn4\n1.0\n4.447549 0.000000 0.000000\n0.000000 7.075202 0.000000\n0.000000 0.000000 7.692741\nEr Ni Sn\n4 4 4\ndirect\n0.250000 0.008157 0.796531 Er\n0.250000 0.508157 0.703469 Er\n0.750000 0.491843 0.296531 Er\n0.750000 0.991843 0.203469 Er\n0.250000 0.300582 0.086894 Ni\n0.750000 0.699418 0.913106 Ni\n0.250000 0.800582 0.413106 Ni\n0.750000 0.199418 0.586894 Ni\n0.250000 0.694270 0.086373 Sn\n0.250000 0.194270 0.413627 Sn\n0.750000 0.305730 0.913627 Sn\n0.750000 0.805730 0.586373 Sn\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Er",
"Ni",
"Sn"
],
"chemical_system": "Er-Ni-Sn",
"density": 9.457194056288108,
"density_atomic": 0.04957246902007639,
"volume": 242.06984717949211,
"volume_molar": 12.148155778888256,
"formula_full": "Er4 Ni4 Sn4",
"formula_reduced": "ErNiSn",
"formula_anonymous": "ABC",
"energy": -65.44910907,
"energy_per_atom": -5.4540924225000005,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -65.44910907,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001794,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:55.338000Z",
"spacegroup": 62
},
{
"id": "mp-984051",
"created_at": "2022-09-04T14:47:05.151646Z",
"structure_string": "Cs1 Ge1 O3\n1.0\n4.064553 0.000000 0.000000\n0.000000 4.064553 0.000000\n0.000000 0.000000 4.064553\nCs Ge O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Cs\n0.500000 0.500000 0.500000 Ge\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": [
"Cs",
"Ge",
"O"
],
"chemical_system": "Cs-Ge-O",
"density": 6.269941171455406,
"density_atomic": 0.07446147442761565,
"volume": 67.14881807585644,
"volume_molar": 8.087592686408797,
"formula_full": "Cs1 Ge1 O3",
"formula_reduced": "CsGeO3",
"formula_anonymous": "ABC3",
"energy": -26.78542317,
"energy_per_atom": -5.3570846340000005,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -24.72442317,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.0095478,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:57.934000Z",
"spacegroup": 221
},
{
"id": "mp-772034",
"created_at": "2022-09-04T14:47:11.341946Z",
"structure_string": "Ba12 La4 I36\n1.0\n8.089429 0.000000 0.000000\n0.000000 8.691317 0.000000\n0.000000 1.232457 33.876772\nBa La I\n12 4 36\ndirect\n0.969801 0.678894 0.933002 Ba\n0.002595 0.706318 0.692059 Ba\n0.030199 0.678894 0.433002 Ba\n0.997405 0.706318 0.192059 Ba\n0.985549 0.316717 0.570155 Ba\n0.982199 0.284339 0.808387 Ba\n0.014451 0.316717 0.070155 Ba\n0.017801 0.284339 0.308387 Ba\n0.526526 0.215463 0.692156 Ba\n0.517478 0.178487 0.930740 Ba\n0.473474 0.215463 0.192156 Ba\n0.482522 0.178487 0.430740 Ba\n0.520166 0.797837 0.806520 La\n0.546150 0.821474 0.567181 La\n0.479834 0.797837 0.306520 La\n0.453850 0.821474 0.067181 La\n0.797068 0.978326 0.868491 I\n0.816018 0.983788 0.752557 I\n0.812218 0.992794 0.627407 I\n0.202932 0.978326 0.368491 I\n0.183982 0.983788 0.252557 I\n0.702475 0.890562 0.993682 I\n0.187782 0.992794 0.127407 I\n0.333305 0.846409 0.892420 I\n0.297525 0.890562 0.493682 I\n0.399275 0.841463 0.707674 I\n0.666695 0.846409 0.392420 I\n0.600725 0.841463 0.207674 I\n0.162298 0.646033 0.795980 I\n0.210998 0.650591 0.599242 I\n0.837702 0.646033 0.295980 I\n0.789002 0.650591 0.099242 I\n0.743030 0.588137 0.511106 I\n0.677022 0.508366 0.866900 I\n0.690520 0.514473 0.752174 I\n0.697088 0.527318 0.627858 I\n0.256970 0.588137 0.011106 I\n0.322978 0.508366 0.366900 I\n0.309480 0.514473 0.252174 I\n0.302912 0.527318 0.127858 I\n0.762132 0.397919 0.990244 I\n0.237868 0.397919 0.490244 I\n0.150760 0.343734 0.900767 I\n0.111440 0.322152 0.698721 I\n0.849240 0.343734 0.400767 I\n0.888560 0.322152 0.198721 I\n0.392801 0.147657 0.797503 I\n0.355919 0.124201 0.598567 I\n0.607199 0.147657 0.297503 I\n0.644081 0.124201 0.098567 I\n0.755334 0.065817 0.510318 I\n0.244666 0.065817 0.010318 I\n",
"nsites": 52,
"nelements": 3,
"elements": [
"Ba",
"La",
"I"
],
"chemical_system": "Ba-I-La",
"density": 4.721363267728962,
"density_atomic": 0.021832218265274875,
"volume": 2381.8010322253117,
"volume_molar": 27.58373284302716,
"formula_full": "Ba12 La4 I36",
"formula_reduced": "Ba3LaI9",
"formula_anonymous": "AB3C9",
"energy": -200.05297196,
"energy_per_atom": -3.847172537692308,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -186.40897196,
"band_gap": 2.8489999999999998,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0085265,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:55.008000Z",
"spacegroup": 7
},
{
"id": "mp-28387",
"created_at": "2022-09-04T14:47:11.353618Z",
"structure_string": "P4 Au4 Cl32\n1.0\n-6.078406 6.540201 8.039023\n6.078406 -6.540201 8.039023\n6.078406 6.540201 -8.039023\nP Au Cl\n4 4 32\ndirect\n0.252438 0.252438 0.500000 P\n0.247562 0.747562 0.000000 P\n0.747562 0.747562 0.500000 P\n0.752438 0.252438 0.000000 P\n0.750000 0.825874 0.075874 Au\n0.250000 0.174126 0.924126 Au\n0.750000 0.309966 0.559966 Au\n0.250000 0.690034 0.440034 Au\n0.917777 0.240714 0.011492 Cl\n0.582223 0.593715 0.322937 Cl\n0.770778 0.759286 0.677063 Cl\n0.729222 0.406285 0.988508 Cl\n0.082223 0.759286 0.988508 Cl\n0.417777 0.406285 0.677063 Cl\n0.229222 0.240714 0.322937 Cl\n0.270778 0.593715 0.011492 Cl\n0.605063 0.079388 0.820850 Cl\n0.894937 0.715787 0.474325 Cl\n0.741462 0.920612 0.525675 Cl\n0.758538 0.284213 0.179150 Cl\n0.394937 0.920612 0.179150 Cl\n0.105063 0.284213 0.525675 Cl\n0.258538 0.079388 0.474325 Cl\n0.241462 0.715787 0.820850 Cl\n0.394302 0.835567 0.441265 Cl\n0.105698 0.546963 0.441265 Cl\n0.605698 0.164433 0.558735 Cl\n0.894302 0.453037 0.558735 Cl\n0.072511 0.689988 0.262498 Cl\n0.427489 0.689988 0.617477 Cl\n0.572511 0.310012 0.382523 Cl\n0.927489 0.310012 0.737502 Cl\n0.394238 0.319379 0.925141 Cl\n0.105762 0.030902 0.925141 Cl\n0.605762 0.680621 0.074859 Cl\n0.894238 0.969098 0.074859 Cl\n0.250000 0.365644 0.115644 Cl\n0.750000 0.634356 0.884356 Cl\n0.250000 0.983661 0.733661 Cl\n0.750000 0.016339 0.266339 Cl\n",
"nsites": 40,
"nelements": 3,
"elements": [
"P",
"Au",
"Cl"
],
"chemical_system": "Au-Cl-P",
"density": 2.658063067586398,
"density_atomic": 0.03129074678878351,
"volume": 1278.3331848870544,
"volume_molar": 19.245755943922365,
"formula_full": "P4 Au4 Cl32",
"formula_reduced": "PAuCl8",
"formula_anonymous": "ABC8",
"energy": -134.28157877,
"energy_per_atom": -3.35703946925,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -114.63357877,
"band_gap": 1.3333,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004861,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:55.584000Z",
"spacegroup": 74
},
{
"id": "mp-1210531",
"created_at": "2022-09-04T14:47:11.351252Z",
"structure_string": "Pr14 Br6 O36\n1.0\n7.956249 -13.780628 0.000000\n7.956249 13.780628 0.000000\n0.000000 0.000000 4.378747\nPr Br O\n14 6 36\ndirect\n0.653366 0.540797 0.750000 Pr\n0.346634 0.459203 0.250000 Pr\n0.887430 0.346634 0.750000 Pr\n0.112570 0.653366 0.250000 Pr\n0.459203 0.112570 0.750000 Pr\n0.540797 0.887430 0.250000 Pr\n0.740203 0.893242 0.750000 Pr\n0.259797 0.106758 0.250000 Pr\n0.153038 0.259797 0.750000 Pr\n0.846962 0.740203 0.250000 Pr\n0.106758 0.846962 0.750000 Pr\n0.893242 0.153038 0.250000 Pr\n0.333333 0.666667 0.750000 Pr\n0.666667 0.333333 0.250000 Pr\n0.937955 0.555818 0.750000 Br\n0.062045 0.444182 0.250000 Br\n0.617862 0.062045 0.750000 Br\n0.382138 0.937955 0.250000 Br\n0.444182 0.382138 0.750000 Br\n0.555818 0.617862 0.250000 Br\n0.474588 0.835357 0.750000 O\n0.525412 0.164643 0.250000 O\n0.360769 0.525412 0.750000 O\n0.639231 0.474588 0.250000 O\n0.164643 0.639231 0.750000 O\n0.835357 0.360769 0.250000 O\n0.749168 0.722517 0.750000 O\n0.250832 0.277483 0.250000 O\n0.973349 0.250832 0.750000 O\n0.026651 0.749168 0.250000 O\n0.277483 0.026651 0.750000 O\n0.722517 0.973349 0.250000 O\n0.840686 0.814723 0.750000 O\n0.159314 0.185277 0.250000 O\n0.974037 0.159314 0.750000 O\n0.025963 0.840686 0.250000 O\n0.185277 0.025963 0.750000 O\n0.814723 0.974037 0.250000 O\n0.562244 0.823667 0.750000 O\n0.437756 0.176333 0.250000 O\n0.261424 0.437756 0.750000 O\n0.738576 0.562244 0.250000 O\n0.176333 0.738576 0.750000 O\n0.823667 0.261424 0.250000 O\n0.921926 0.734595 0.750000 O\n0.078074 0.265405 0.250000 O\n0.812668 0.078074 0.750000 O\n0.187332 0.921926 0.250000 O\n0.265405 0.187332 0.750000 O\n0.734595 0.812668 0.250000 O\n0.719883 0.428044 0.750000 O\n0.280117 0.571956 0.250000 O\n0.708162 0.280117 0.750000 O\n0.291838 0.719883 0.250000 O\n0.571956 0.291838 0.750000 O\n0.428044 0.708162 0.250000 O\n",
"nsites": 56,
"nelements": 3,
"elements": [
"Pr",
"Br",
"O"
],
"chemical_system": "Br-O-Pr",
"density": 5.236769384446862,
"density_atomic": 0.058321784361330786,
"volume": 960.1901007186913,
"volume_molar": 10.325714183725959,
"formula_full": "Pr14 Br6 O36",
"formula_reduced": "Pr7(BrO6)3",
"formula_anonymous": "A3B7C18",
"energy": -362.26819605,
"energy_per_atom": -6.469074929464285,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -353.26819605,
"band_gap": 0.3147999999999999,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 11.9860481,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:56.047000Z",
"spacegroup": 176
},
{
"id": "mp-757375",
"created_at": "2022-09-04T14:47:05.097753Z",
"structure_string": "Ti4 Sn6 O20\n1.0\n3.363517 -3.368695 0.000000\n3.363517 3.368695 0.000000\n0.000000 0.000000 15.722667\nTi Sn O\n4 6 20\ndirect\n0.000000 0.000000 0.995940 Ti\n0.000000 0.000000 0.597008 Ti\n0.000000 0.000000 0.403490 Ti\n0.500000 0.500000 0.903127 Ti\n0.000000 0.000000 0.801263 Sn\n0.000000 0.000000 0.199961 Sn\n0.500000 0.500000 0.301956 Sn\n0.500000 0.500000 0.500783 Sn\n0.500000 0.500000 0.700504 Sn\n0.500000 0.500000 0.095606 Sn\n0.814343 0.185657 0.500404 O\n0.801655 0.198345 0.905381 O\n0.809939 0.190061 0.695662 O\n0.809951 0.190049 0.305778 O\n0.809948 0.190052 0.094057 O\n0.301300 0.301300 0.993221 O\n0.309609 0.309609 0.805233 O\n0.306091 0.306091 0.199081 O\n0.296812 0.296812 0.599433 O\n0.296765 0.296765 0.401931 O\n0.698700 0.698700 0.993221 O\n0.690391 0.690391 0.805233 O\n0.703188 0.703188 0.599433 O\n0.703235 0.703235 0.401931 O\n0.693909 0.693909 0.199081 O\n0.185657 0.814343 0.500404 O\n0.198345 0.801655 0.905381 O\n0.190061 0.809939 0.695662 O\n0.190049 0.809951 0.305778 O\n0.190052 0.809948 0.094057 O\n",
"nsites": 30,
"nelements": 3,
"elements": [
"Ti",
"Sn",
"O"
],
"chemical_system": "O-Sn-Ti",
"density": 5.703194789286858,
"density_atomic": 0.0841995409424729,
"volume": 356.29647934181384,
"volume_molar": 7.1522251696294505,
"formula_full": "Ti4 Sn6 O20",
"formula_reduced": "Ti2Sn3O10",
"formula_anonymous": "A2B3C10",
"energy": -233.31377595,
"energy_per_atom": -7.777125865,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -219.57377595,
"band_gap": 1.7265999999999997,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.001008,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:56.162000Z",
"spacegroup": 35
},
{
"id": "mp-1245368",
"created_at": "2022-09-04T14:47:11.429360Z",
"structure_string": "Y20 Ge12 N36\n1.0\n7.755412 0.001480 0.000000\n-8.292558 7.735309 0.000000\n0.000000 0.000000 15.682786\nY Ge N\n20 12 36\ndirect\n0.000000 0.504759 0.828895 Y\n0.000000 0.495241 0.171105 Y\n0.000000 0.995241 0.328895 Y\n0.000000 0.004759 0.671105 Y\n0.417699 0.975832 0.871180 Y\n0.417699 0.441867 0.128820 Y\n0.417699 0.941867 0.371180 Y\n0.417699 0.475832 0.628820 Y\n0.582301 0.024168 0.128820 Y\n0.582301 0.558133 0.871180 Y\n0.582301 0.058133 0.628820 Y\n0.582301 0.524168 0.371180 Y\n0.000000 0.519017 0.610951 Y\n0.000000 0.480983 0.389049 Y\n0.000000 0.980983 0.110951 Y\n0.000000 0.019017 0.889049 Y\n0.585891 0.292945 0.000000 Y\n0.585891 0.792945 0.500000 Y\n0.414109 0.707055 0.000000 Y\n0.414109 0.207055 0.500000 Y\n0.000000 0.755099 0.013190 Ge\n0.000000 0.244901 0.986810 Ge\n0.000000 0.744901 0.513190 Ge\n0.000000 0.255099 0.486810 Ge\n0.000000 0.249327 0.777720 Ge\n0.000000 0.750673 0.222280 Ge\n0.000000 0.250673 0.277720 Ge\n0.000000 0.749327 0.722280 Ge\n0.500000 0.781457 0.750000 Ge\n0.500000 0.718543 0.250000 Ge\n0.500000 0.218543 0.250000 Ge\n0.500000 0.281457 0.750000 Ge\n0.000000 0.360761 0.693654 N\n0.000000 0.639239 0.306346 N\n0.000000 0.139239 0.193654 N\n0.000000 0.860761 0.806346 N\n0.000000 0.317280 0.883342 N\n0.000000 0.682720 0.116658 N\n0.000000 0.182720 0.383342 N\n0.000000 0.817280 0.616658 N\n0.000000 0.634848 0.934034 N\n0.000000 0.365152 0.065966 N\n0.000000 0.865152 0.434034 N\n0.000000 0.134848 0.565966 N\n0.742516 0.514153 0.724939 N\n0.742516 0.228363 0.275061 N\n0.742516 0.728363 0.224939 N\n0.742516 0.014153 0.775061 N\n0.257484 0.485847 0.275061 N\n0.257484 0.771637 0.724939 N\n0.257484 0.271637 0.775061 N\n0.257484 0.985847 0.224939 N\n0.553408 0.233785 0.851732 N\n0.553408 0.319623 0.148268 N\n0.553408 0.819623 0.351732 N\n0.553408 0.733785 0.648268 N\n0.446592 0.766215 0.148268 N\n0.446592 0.680377 0.851732 N\n0.446592 0.180377 0.648268 N\n0.446592 0.266215 0.351732 N\n0.283526 0.999031 0.005160 N\n0.283526 0.284495 0.994840 N\n0.283526 0.784495 0.505160 N\n0.283526 0.499031 0.494840 N\n0.716474 0.000969 0.994840 N\n0.716474 0.715505 0.005160 N\n0.716474 0.215505 0.494840 N\n0.716474 0.500969 0.505160 N\n",
"nsites": 68,
"nelements": 3,
"elements": [
"Y",
"Ge",
"N"
],
"chemical_system": "Ge-N-Y",
"density": 5.565721216378617,
"density_atomic": 0.0722627217803599,
"volume": 941.0107774058622,
"volume_molar": 8.333675526786955,
"formula_full": "Y20 Ge12 N36",
"formula_reduced": "Y5(GeN3)3",
"formula_anonymous": "A3B5C9",
"energy": -555.12938295,
"energy_per_atom": -8.16366739632353,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -542.13338295,
"band_gap": 1.9331,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0020676,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:55.084000Z",
"spacegroup": 64
},
{
"id": "mp-1188423",
"created_at": "2022-09-04T14:47:15.391772Z",
"structure_string": "Sm2 Al2 Fe15\n1.0\n4.850476 -4.244457 0.000000\n4.850476 4.244457 0.000000\n1.136322 0.000000 6.344391\nSm Al Fe\n2 2 15\ndirect\n0.653232 0.653232 0.653232 Sm\n0.346768 0.346768 0.346768 Sm\n0.898216 0.898216 0.898216 Al\n0.101784 0.101784 0.101784 Al\n0.000000 0.000000 0.500000 Fe\n0.500000 0.000000 0.000000 Fe\n0.000000 0.500000 0.000000 Fe\n0.709360 0.290640 0.000000 Fe\n0.000000 0.709360 0.290640 Fe\n0.290640 0.000000 0.709360 Fe\n0.000000 0.290640 0.709360 Fe\n0.709360 0.000000 0.290640 Fe\n0.290640 0.709360 0.000000 Fe\n0.341145 0.341145 0.841946 Fe\n0.841946 0.341145 0.341145 Fe\n0.341145 0.841946 0.341145 Fe\n0.658855 0.658855 0.158054 Fe\n0.158054 0.658855 0.658855 Fe\n0.658855 0.158054 0.658855 Fe\n",
"nsites": 19,
"nelements": 3,
"elements": [
"Sm",
"Al",
"Fe"
],
"chemical_system": "Al-Fe-Sm",
"density": 7.579304603893291,
"density_atomic": 0.07273227409167782,
"volume": 261.2320353967046,
"volume_molar": 8.279874148317145,
"formula_full": "Sm2 Al2 Fe15",
"formula_reduced": "Sm2Al2Fe15",
"formula_anonymous": "A2B2C15",
"energy": -145.09227801,
"energy_per_atom": -7.636435684736842,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -145.09227801,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 28.5101582,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:00.177000Z",
"spacegroup": 166
},
{
"id": "mp-13803",
"created_at": "2022-09-04T14:47:05.034610Z",
"structure_string": "Nb4 Hg4 O14\n1.0\n0.000000 5.329196 5.329196\n5.329196 0.000000 5.329196\n5.329196 5.329196 0.000000\nNb Hg O\n4 4 14\ndirect\n0.625000 0.625000 0.125000 Nb\n0.625000 0.125000 0.625000 Nb\n0.125000 0.625000 0.625000 Nb\n0.625000 0.625000 0.625000 Nb\n0.125000 0.125000 0.625000 Hg\n0.125000 0.625000 0.125000 Hg\n0.625000 0.125000 0.125000 Hg\n0.125000 0.125000 0.125000 Hg\n0.250000 0.250000 0.250000 O\n0.000000 0.000000 0.000000 O\n0.560761 0.939239 0.560761 O\n0.310761 0.689239 0.310761 O\n0.560761 0.560761 0.939239 O\n0.939239 0.560761 0.560761 O\n0.560761 0.939239 0.939239 O\n0.939239 0.939239 0.560761 O\n0.939239 0.560761 0.939239 O\n0.689239 0.310761 0.310761 O\n0.310761 0.689239 0.689239 O\n0.689239 0.310761 0.689239 O\n0.310761 0.310761 0.689239 O\n0.689239 0.689239 0.310761 O\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Nb",
"Hg",
"O"
],
"chemical_system": "Hg-Nb-O",
"density": 7.668917850738632,
"density_atomic": 0.07267877612901581,
"volume": 302.70185013774415,
"volume_molar": 8.285968862917821,
"formula_full": "Nb4 Hg4 O14",
"formula_reduced": "Nb2Hg2O7",
"formula_anonymous": "A2B2C7",
"energy": -158.39934513,
"energy_per_atom": -7.199970233181818,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -148.78134513,
"band_gap": 0.4439999999999999,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004494,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:55.671000Z",
"spacegroup": 227
},
{
"id": "mp-1207521",
"created_at": "2022-09-04T14:47:11.382624Z",
"structure_string": "Yb4 V4 O8\n1.0\n6.452822 0.000000 0.000000\n0.000000 6.452822 0.000000\n-3.226410 -3.226411 4.557901\nYb V O\n4 4 8\ndirect\n0.625000 0.875000 0.250000 Yb\n0.625000 0.375000 0.250000 Yb\n0.625000 0.375000 0.750000 Yb\n0.125000 0.375000 0.750000 Yb\n0.125000 0.375000 0.250000 V\n0.125000 0.875000 0.250000 V\n0.125000 0.875000 0.750000 V\n0.625000 0.875000 0.750000 V\n0.359569 0.120721 0.240156 O\n0.880587 0.119436 0.240156 O\n0.369436 0.109569 0.740156 O\n0.890431 0.629279 0.259844 O\n0.370721 0.630587 0.740156 O\n0.369413 0.630564 0.259844 O\n0.880564 0.640431 0.759844 O\n0.879279 0.119413 0.759844 O\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Yb",
"V",
"O"
],
"chemical_system": "O-V-Yb",
"density": 8.958831616489329,
"density_atomic": 0.08430546422249137,
"volume": 189.78603756660712,
"volume_molar": 7.143238953179725,
"formula_full": "Yb4 V4 O8",
"formula_reduced": "YbVO2",
"formula_anonymous": "ABC2",
"energy": -128.17875723,
"energy_per_atom": -8.011172326875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -115.88275723,
"band_gap": 0.9223,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 11.9996172,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:55.929000Z",
"spacegroup": 227
},
{
"id": "mp-6999",
"created_at": "2022-09-04T14:47:11.385700Z",
"structure_string": "Sc2 P2 S8\n1.0\n6.267451 0.000000 0.000000\n1.037949 6.490783 0.000000\n0.147280 0.342105 7.515488\nSc P S\n2 2 8\ndirect\n0.795586 0.304559 0.942990 Sc\n0.204414 0.695441 0.057010 Sc\n0.688417 0.737351 0.168243 P\n0.311583 0.262649 0.831757 P\n0.578747 0.230984 0.675395 S\n0.421253 0.769016 0.324605 S\n0.878727 0.964257 0.186501 S\n0.121273 0.035743 0.813499 S\n0.595157 0.708964 0.910170 S\n0.404843 0.291036 0.089830 S\n0.916814 0.480719 0.229436 S\n0.083186 0.519281 0.770564 S\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Sc",
"P",
"S"
],
"chemical_system": "P-S-Sc",
"density": 2.2180311746364993,
"density_atomic": 0.03924967121014691,
"volume": 305.7350451612888,
"volume_molar": 15.34316231021865,
"formula_full": "Sc2 P2 S8",
"formula_reduced": "ScPS4",
"formula_anonymous": "ABC4",
"energy": -71.75841524,
"energy_per_atom": -5.979867936666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -67.73441524,
"band_gap": 1.942,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.000237,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:53.359000Z",
"spacegroup": 2
},
{
"id": "mp-11740",
"created_at": "2022-09-04T14:47:07.699249Z",
"structure_string": "K1 Nd1 Te2\n1.0\n8.377097 -2.311831 0.000000\n8.377097 2.311831 0.000000\n7.739100 0.000000 3.953055\nK Nd Te\n1 1 2\ndirect\n0.500000 0.500000 0.500000 K\n0.000000 0.000000 0.000000 Nd\n0.261881 0.261881 0.261881 Te\n0.738119 0.738119 0.738119 Te\n",
"nsites": 4,
"nelements": 3,
"elements": [
"K",
"Nd",
"Te"
],
"chemical_system": "K-Nd-Te",
"density": 4.7560468829996285,
"density_atomic": 0.02612447138881506,
"volume": 153.11314592618174,
"volume_molar": 23.051722924347178,
"formula_full": "K1 Nd1 Te2",
"formula_reduced": "KNdTe2",
"formula_anonymous": "ABC2",
"energy": -18.6540781,
"energy_per_atom": -4.663519525,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -17.8100781,
"band_gap": 1.2648,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002248,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:54.508000Z",
"spacegroup": 166
}
]
}