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=10171",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=band_gap&page=10169",
"results": [
{
"id": "mp-1190373",
"created_at": "2022-09-04T14:42:48.116713Z",
"structure_string": "K4 V4 Co2 O14\n1.0\n-0.000157 -0.000161 5.712875\n8.586140 -0.000016 -0.000235\n-0.000018 8.586134 -0.000239\nK V Co O\n4 4 2 14\ndirect\n0.508834 0.162221 0.662222 K\n0.491115 0.337759 0.162226 K\n0.508927 0.837757 0.337757 K\n0.491111 0.662224 0.837757 K\n0.950331 0.642410 0.142409 V\n0.049770 0.142381 0.357653 V\n0.950146 0.357684 0.857683 V\n0.049772 0.857653 0.642380 V\n0.999991 0.499985 0.500044 Co\n0.999994 0.000044 0.999983 Co\n0.156731 0.999909 0.499910 O\n0.843285 0.499973 0.999975 O\n0.755633 0.145037 0.354925 O\n0.244249 0.354910 0.854910 O\n0.755636 0.854924 0.645038 O\n0.244493 0.645029 0.145028 O\n0.168807 0.321705 0.410807 O\n0.831083 0.178273 0.910726 O\n0.168786 0.678231 0.589347 O\n0.831315 0.821742 0.089268 O\n0.831316 0.589273 0.321742 O\n0.168810 0.910805 0.821706 O\n0.831082 0.410727 0.678273 O\n0.168783 0.089347 0.178231 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"K",
"V",
"Co",
"O"
],
"chemical_system": "Co-K-O-V",
"density": 2.7678751436309477,
"density_atomic": 0.05698504468864441,
"volume": 421.1631337859169,
"volume_molar": 10.56793197742293,
"formula_full": "K4 V4 Co2 O14",
"formula_reduced": "K2V2CoO7",
"formula_anonymous": "AB2C2D7",
"energy": -178.74055030999995,
"energy_per_atom": -7.447522929583331,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -159.04655031,
"band_gap": 2.582,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.99883,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:51.463000Z",
"spacegroup": 113
},
{
"id": "mp-1200327",
"created_at": "2022-09-04T14:48:06.275424Z",
"structure_string": "Na4 Th12 F52\n1.0\n4.188699 -7.255039 0.000000\n4.188699 7.255039 0.000000\n0.000000 0.000000 16.876224\nNa Th F\n4 12 52\ndirect\n0.333333 0.666667 0.369802 Na\n0.666667 0.333333 0.630198 Na\n0.666667 0.333333 0.869802 Na\n0.333333 0.666667 0.130198 Na\n0.332508 0.166254 0.386676 Th\n0.833746 0.166254 0.386676 Th\n0.833746 0.667492 0.386676 Th\n0.667492 0.833746 0.613324 Th\n0.166254 0.833746 0.613324 Th\n0.166254 0.332508 0.613324 Th\n0.667492 0.833746 0.886676 Th\n0.166254 0.833746 0.886676 Th\n0.166254 0.332508 0.886676 Th\n0.332508 0.166254 0.113324 Th\n0.833746 0.166254 0.113324 Th\n0.833746 0.667492 0.113324 Th\n0.157147 0.314295 0.360778 F\n0.685705 0.842853 0.360778 F\n0.157147 0.842853 0.360778 F\n0.842853 0.685705 0.639222 F\n0.314295 0.157147 0.639222 F\n0.842853 0.157147 0.639222 F\n0.842853 0.685705 0.860778 F\n0.314295 0.157147 0.860778 F\n0.842853 0.157147 0.860778 F\n0.157147 0.314295 0.139222 F\n0.685705 0.842853 0.139222 F\n0.157147 0.842853 0.139222 F\n0.540886 0.081771 0.340532 F\n0.918229 0.459114 0.340532 F\n0.540886 0.459114 0.340532 F\n0.459114 0.918229 0.659468 F\n0.081771 0.540886 0.659468 F\n0.459114 0.540886 0.659468 F\n0.459114 0.918229 0.840532 F\n0.081771 0.540886 0.840532 F\n0.459114 0.540886 0.840532 F\n0.540886 0.081771 0.159468 F\n0.918229 0.459114 0.159468 F\n0.540886 0.459114 0.159468 F\n0.326932 0.326932 0.500000 F\n0.673068 0.000000 0.500000 F\n0.000000 0.673068 0.500000 F\n0.673068 0.673068 0.500000 F\n0.000000 0.326932 0.500000 F\n0.326932 0.000000 0.500000 F\n0.673068 0.673068 0.000000 F\n0.326932 0.000000 0.000000 F\n0.000000 0.326932 0.000000 F\n0.326932 0.326932 0.000000 F\n0.000000 0.673068 0.000000 F\n0.673068 0.000000 0.000000 F\n0.276180 0.138090 0.250000 F\n0.861910 0.138090 0.250000 F\n0.861910 0.723820 0.250000 F\n0.723820 0.861910 0.750000 F\n0.138090 0.861910 0.750000 F\n0.138090 0.276180 0.750000 F\n0.000000 0.000000 0.421657 F\n0.000000 0.000000 0.578343 F\n0.000000 0.000000 0.921657 F\n0.000000 0.000000 0.078343 F\n0.666667 0.333333 0.448290 F\n0.333333 0.666667 0.551710 F\n0.333333 0.666667 0.948290 F\n0.666667 0.333333 0.051710 F\n0.333333 0.666667 0.250000 F\n0.666667 0.333333 0.750000 F\n",
"nsites": 68,
"nelements": 3,
"elements": [
"Na",
"Th",
"F"
],
"chemical_system": "F-Na-Th",
"density": 6.256038796086035,
"density_atomic": 0.06629560395816422,
"volume": 1025.7090355932398,
"volume_molar": 9.083770869332854,
"formula_full": "Na4 Th12 F52",
"formula_reduced": "NaTh3F13",
"formula_anonymous": "AB3C13",
"energy": -483.91147295,
"energy_per_atom": -7.1163451904411765,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -459.88747295,
"band_gap": 2.582,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0012009,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:33.129000Z",
"spacegroup": 194
},
{
"id": "mp-1190021",
"created_at": "2022-09-04T14:43:14.404647Z",
"structure_string": "Te6 O12\n1.0\n5.874484 0.000000 0.000000\n-2.684031 6.567038 0.000000\n-0.406532 -2.447266 7.434505\nTe O\n6 12\ndirect\n0.749846 0.817526 0.028423 Te\n0.250154 0.182474 0.971577 Te\n0.040762 0.529937 0.249397 Te\n0.959238 0.470063 0.750603 Te\n0.388011 0.129999 0.412420 Te\n0.611989 0.870001 0.587580 Te\n0.977560 0.148300 0.115321 O\n0.022440 0.851700 0.884679 O\n0.283917 0.583480 0.449458 O\n0.716083 0.416520 0.550542 O\n0.606435 0.983538 0.362933 O\n0.393565 0.016462 0.637067 O\n0.466343 0.183259 0.164949 O\n0.533657 0.816741 0.835051 O\n0.085473 0.823941 0.274653 O\n0.914527 0.176059 0.725347 O\n0.741325 0.489869 0.927985 O\n0.258675 0.510131 0.072015 O\n",
"nsites": 18,
"nelements": 2,
"elements": [
"Te",
"O"
],
"chemical_system": "O-Te",
"density": 5.54419704456597,
"density_atomic": 0.06275974822196112,
"volume": 286.80803397011357,
"volume_molar": 9.595546398149365,
"formula_full": "Te6 O12",
"formula_reduced": "TeO2",
"formula_anonymous": "AB2",
"energy": -104.70819048,
"energy_per_atom": -5.817121693333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -96.46419048,
"band_gap": 2.5821,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0009427,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:19.164000Z",
"spacegroup": 2
},
{
"id": "mp-654202",
"created_at": "2022-09-04T14:46:26.666590Z",
"structure_string": "Tl8 Fe2 C12 N12\n1.0\n7.361557 0.000000 0.000000\n-1.078173 7.733914 0.000000\n-0.124320 -3.587071 12.996554\nTl Fe C N\n8 2 12 12\ndirect\n0.119560 0.967281 0.634184 Tl\n0.717715 0.462564 0.581680 Tl\n0.880440 0.032719 0.365816 Tl\n0.243373 0.432647 0.068346 Tl\n0.756627 0.567353 0.931654 Tl\n0.649521 0.024622 0.852148 Tl\n0.282285 0.537436 0.418320 Tl\n0.350479 0.975378 0.147852 Tl\n0.773173 0.499989 0.252276 Fe\n0.226827 0.500011 0.747724 Fe\n0.582303 0.642313 0.254219 C\n0.956901 0.352225 0.243634 C\n0.139360 0.372272 0.613603 C\n0.417697 0.357687 0.745781 C\n0.073029 0.348833 0.810842 C\n0.926971 0.651167 0.189158 C\n0.043099 0.647775 0.756366 C\n0.623875 0.348098 0.317545 C\n0.376125 0.651902 0.682455 C\n0.320795 0.631644 0.879988 C\n0.860640 0.627728 0.386397 C\n0.679205 0.368356 0.120012 C\n0.979536 0.259293 0.855012 N\n0.463812 0.740937 0.635771 N\n0.536188 0.259063 0.364229 N\n0.087467 0.297546 0.527328 N\n0.912533 0.702454 0.472672 N\n0.929394 0.743788 0.759768 N\n0.020464 0.740707 0.144988 N\n0.070606 0.256212 0.240232 N\n0.384728 0.704045 0.964169 N\n0.541454 0.275592 0.748635 N\n0.458546 0.724408 0.251365 N\n0.615272 0.295955 0.035831 N\n",
"nsites": 34,
"nelements": 4,
"elements": [
"Tl",
"Fe",
"C",
"N"
],
"chemical_system": "C-Fe-N-Tl",
"density": 4.620626564742707,
"density_atomic": 0.04594959457227959,
"volume": 739.9412403197019,
"volume_molar": 13.105971480394802,
"formula_full": "Tl8 Fe2 C12 N12",
"formula_reduced": "Tl4Fe(CN)6",
"formula_anonymous": "AB4C6D6",
"energy": -244.87504764,
"energy_per_atom": -7.202207283529411,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -240.54304764,
"band_gap": 2.5821,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 6.99e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:35.201000Z",
"spacegroup": 2
},
{
"id": "mp-7941",
"created_at": "2022-09-04T14:40:38.536942Z",
"structure_string": "Li6 Te1 O6\n1.0\n3.299184 -4.010663 0.000000\n3.299184 4.010663 0.000000\n-1.576390 0.000000 4.948235\nLi Te O\n6 1 6\ndirect\n0.911726 0.705392 0.406574 Li\n0.294608 0.593426 0.088274 Li\n0.593426 0.088274 0.294608 Li\n0.088274 0.294608 0.593426 Li\n0.705392 0.406574 0.911726 Li\n0.406574 0.911726 0.705392 Li\n0.000000 0.000000 0.000000 Te\n0.679111 0.777143 0.063953 O\n0.222857 0.936047 0.320889 O\n0.936047 0.320889 0.222857 O\n0.320889 0.222857 0.936047 O\n0.777143 0.063953 0.679111 O\n0.063953 0.679111 0.777143 O\n",
"nsites": 13,
"nelements": 3,
"elements": [
"Li",
"Te",
"O"
],
"chemical_system": "Li-O-Te",
"density": 3.363481358106037,
"density_atomic": 0.09927509947842217,
"volume": 130.94925180936838,
"volume_molar": 6.066114052405393,
"formula_full": "Li6 Te1 O6",
"formula_reduced": "Li6TeO6",
"formula_anonymous": "AB6C6",
"energy": -72.00178825,
"energy_per_atom": -5.538599096153846,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -67.87978825,
"band_gap": 2.5821,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 9.2e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:04.089000Z",
"spacegroup": 148
},
{
"id": "mp-556672",
"created_at": "2022-09-04T14:45:21.365766Z",
"structure_string": "Sn4 Se8 O24\n1.0\n8.358287 0.000000 0.000000\n0.000000 8.358287 0.000000\n0.000000 0.000000 8.358287\nSn Se O\n4 8 24\ndirect\n0.500000 0.500000 0.000000 Sn\n0.500000 0.000000 0.500000 Sn\n0.000000 0.000000 0.000000 Sn\n0.000000 0.500000 0.500000 Sn\n0.833104 0.166896 0.666896 Se\n0.166896 0.833104 0.333104 Se\n0.666896 0.666896 0.666896 Se\n0.166896 0.666896 0.833104 Se\n0.333104 0.166896 0.833104 Se\n0.833104 0.333104 0.166896 Se\n0.666896 0.833104 0.166896 Se\n0.333104 0.333104 0.333104 Se\n0.244802 0.465357 0.467038 O\n0.967038 0.244802 0.034643 O\n0.032962 0.744802 0.465357 O\n0.467038 0.255198 0.965357 O\n0.255198 0.965357 0.467038 O\n0.534643 0.532962 0.755198 O\n0.965357 0.032962 0.755198 O\n0.532962 0.744802 0.034643 O\n0.534643 0.967038 0.255198 O\n0.465357 0.032962 0.744802 O\n0.755198 0.965357 0.032962 O\n0.255198 0.534643 0.967038 O\n0.034643 0.532962 0.744802 O\n0.034643 0.967038 0.244802 O\n0.244802 0.034643 0.967038 O\n0.465357 0.467038 0.244802 O\n0.755198 0.534643 0.532962 O\n0.965357 0.467038 0.255198 O\n0.032962 0.755198 0.965357 O\n0.467038 0.244802 0.465357 O\n0.532962 0.755198 0.534643 O\n0.967038 0.255198 0.534643 O\n0.744802 0.034643 0.532962 O\n0.744802 0.465357 0.032962 O\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Sn",
"Se",
"O"
],
"chemical_system": "O-Se-Sn",
"density": 4.238682345706109,
"density_atomic": 0.061652495793189516,
"volume": 583.9179669345481,
"volume_molar": 9.767878303257984,
"formula_full": "Sn4 Se8 O24",
"formula_reduced": "Sn(SeO3)2",
"formula_anonymous": "AB2C6",
"energy": -217.22055421,
"energy_per_atom": -6.033904283611111,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -200.73255421,
"band_gap": 2.5822000000000003,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0008766,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:07.593000Z",
"spacegroup": 205
},
{
"id": "mp-758074",
"created_at": "2022-09-04T14:45:10.066151Z",
"structure_string": "Li4 V4 P4 O20\n1.0\n6.061535 0.000000 0.000000\n0.000000 7.358623 0.000000\n0.000000 0.000000 9.950022\nLi V P O\n4 4 4 20\ndirect\n0.066955 0.571756 0.440311 Li\n0.433045 0.428244 0.940311 Li\n0.566955 0.928244 0.559689 Li\n0.933045 0.071756 0.059689 Li\n0.094737 0.047806 0.550622 V\n0.405263 0.952195 0.050622 V\n0.594737 0.452194 0.449378 V\n0.905263 0.547805 0.949378 V\n0.204147 0.847874 0.827963 P\n0.295853 0.152126 0.327963 P\n0.704147 0.652126 0.172037 P\n0.795853 0.347874 0.672037 P\n0.997648 0.223169 0.687796 O\n0.115183 0.413319 0.981929 O\n0.155717 0.009697 0.926834 O\n0.103257 0.246565 0.406825 O\n0.280003 0.916260 0.688503 O\n0.219997 0.083740 0.188503 O\n0.396743 0.753435 0.906825 O\n0.344283 0.990303 0.426834 O\n0.384817 0.586681 0.481929 O\n0.502352 0.776831 0.187796 O\n0.497648 0.276831 0.312204 O\n0.615183 0.086681 0.018071 O\n0.655717 0.490303 0.073166 O\n0.603257 0.253435 0.593175 O\n0.780003 0.583740 0.311497 O\n0.719997 0.416260 0.811497 O\n0.896743 0.746565 0.093175 O\n0.844283 0.509697 0.573166 O\n0.884817 0.913319 0.518071 O\n0.002352 0.723169 0.812204 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Li",
"V",
"P",
"O"
],
"chemical_system": "Li-O-P-V",
"density": 2.527058711594452,
"density_atomic": 0.07210190952788417,
"volume": 443.8162624198538,
"volume_molar": 8.352262512092056,
"formula_full": "Li4 V4 P4 O20",
"formula_reduced": "LiVPO5",
"formula_anonymous": "ABCD5",
"energy": -248.11886129,
"energy_per_atom": -7.7537144153125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -227.57886129,
"band_gap": 2.5822000000000003,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0186019,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:50.918000Z",
"spacegroup": 19
},
{
"id": "mp-729848",
"created_at": "2022-09-04T14:43:09.278737Z",
"structure_string": "Mo6 P2 W18 N6 O80\n1.0\n13.157063 0.000000 0.000000\n0.000000 14.086423 0.000000\n0.000000 0.000000 14.635140\nMo P W N O\n6 2 18 6 80\ndirect\n0.797397 0.864857 0.781982 Mo\n0.797397 0.135143 0.781982 Mo\n0.202603 0.635143 0.281982 Mo\n0.202603 0.364857 0.281982 Mo\n0.923020 0.000000 0.978566 Mo\n0.076980 0.500000 0.478566 Mo\n0.645731 0.000000 0.946548 P\n0.354269 0.500000 0.446548 P\n0.531499 0.864585 0.760258 W\n0.531499 0.135415 0.760258 W\n0.468501 0.635415 0.260258 W\n0.468501 0.364585 0.260258 W\n0.646557 0.741979 0.940920 W\n0.646557 0.258021 0.940920 W\n0.353443 0.758021 0.440920 W\n0.353443 0.241979 0.440920 W\n0.770260 0.877724 0.135860 W\n0.770260 0.122276 0.135860 W\n0.229740 0.622276 0.635860 W\n0.229740 0.377724 0.635860 W\n0.406461 0.874643 0.988569 W\n0.406461 0.125357 0.988569 W\n0.593539 0.625357 0.488569 W\n0.593539 0.374643 0.488569 W\n0.522222 0.000000 0.167888 W\n0.477778 0.500000 0.667888 W\n0.179605 0.000000 0.682409 N\n0.820395 0.500000 0.182409 N\n0.157428 0.000000 0.233068 N\n0.842572 0.500000 0.733068 N\n0.654690 0.000000 0.472997 N\n0.345310 0.500000 0.972997 N\n0.650667 0.909926 0.886227 O\n0.650667 0.090074 0.886227 O\n0.349333 0.590074 0.386227 O\n0.349333 0.409926 0.386227 O\n0.543582 0.000000 0.999327 O\n0.456418 0.500000 0.499327 O\n0.734988 0.000000 0.015231 O\n0.265012 0.500000 0.515231 O\n0.882264 0.820408 0.705810 O\n0.882264 0.179592 0.705810 O\n0.117736 0.679592 0.205810 O\n0.117736 0.320408 0.205810 O\n0.052148 0.000000 0.975224 O\n0.947852 0.500000 0.475224 O\n0.461228 0.822408 0.669373 O\n0.461228 0.177592 0.669373 O\n0.538772 0.677592 0.169373 O\n0.538772 0.322408 0.169373 O\n0.647960 0.622260 0.964591 O\n0.647960 0.377740 0.964591 O\n0.352040 0.877740 0.464591 O\n0.352040 0.122260 0.464591 O\n0.301409 0.801698 0.995550 O\n0.301409 0.198302 0.995550 O\n0.698591 0.698302 0.495550 O\n0.698591 0.301698 0.495550 O\n0.486445 0.000000 0.281254 O\n0.513555 0.500000 0.781254 O\n0.807545 0.799402 0.219961 O\n0.807545 0.200598 0.219961 O\n0.192455 0.700598 0.719961 O\n0.192455 0.299402 0.719961 O\n0.670214 0.854239 0.714036 O\n0.670214 0.145761 0.714036 O\n0.329786 0.645761 0.214036 O\n0.329786 0.354239 0.214036 O\n0.761762 0.755884 0.855536 O\n0.761762 0.244116 0.855536 O\n0.238238 0.744116 0.355536 O\n0.238238 0.255884 0.355536 O\n0.568149 0.746769 0.825267 O\n0.568149 0.253231 0.825267 O\n0.431851 0.753231 0.325267 O\n0.431851 0.246769 0.325267 O\n0.430516 0.904627 0.116311 O\n0.430516 0.095373 0.116311 O\n0.569484 0.595373 0.616311 O\n0.569484 0.404627 0.616311 O\n0.345168 0.000000 0.974134 O\n0.654832 0.500000 0.474134 O\n0.896296 0.902141 0.066820 O\n0.896296 0.097859 0.066820 O\n0.103704 0.597859 0.566820 O\n0.103704 0.402141 0.566820 O\n0.799754 0.000000 0.192948 O\n0.200246 0.500000 0.692948 O\n0.883850 0.909761 0.881044 O\n0.883850 0.090239 0.881044 O\n0.116150 0.590239 0.381044 O\n0.116150 0.409761 0.381044 O\n0.791563 0.000000 0.752297 O\n0.208437 0.500000 0.252297 O\n0.724801 0.793363 0.039742 O\n0.724801 0.206637 0.039742 O\n0.275199 0.706637 0.539742 O\n0.275199 0.293363 0.539742 O\n0.528347 0.000000 0.740726 O\n0.471653 0.500000 0.240726 O\n0.432539 0.877440 0.857023 O\n0.432539 0.122560 0.857023 O\n0.567461 0.622560 0.357023 O\n0.567461 0.377440 0.357023 O\n0.520541 0.785951 0.994164 O\n0.520541 0.214049 0.994164 O\n0.479459 0.714049 0.494164 O\n0.479459 0.285951 0.494164 O\n0.629983 0.905181 0.165399 O\n0.629983 0.094819 0.165399 O\n0.370017 0.594819 0.665399 O\n0.370017 0.405181 0.665399 O\n",
"nsites": 112,
"nelements": 5,
"elements": [
"Mo",
"P",
"W",
"N",
"O"
],
"chemical_system": "Mo-N-O-P-W",
"density": 3.251204464977362,
"density_atomic": 0.0412915762256875,
"volume": 2712.417646346103,
"volume_molar": 14.58442934482512,
"formula_full": "Mo6 P2 W18 N6 O80",
"formula_reduced": "Mo3PW9N3O40",
"formula_anonymous": "AB3C3D9E40",
"energy": -934.77676558,
"energy_per_atom": -8.34622112125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -780.72076558,
"band_gap": 2.5823,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 22.7473213,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:11.275000Z",
"spacegroup": 31
},
{
"id": "mp-550579",
"created_at": "2022-09-04T14:40:53.635534Z",
"structure_string": "Sc1 Ta1 Pb2 O6\n1.0\n0.000000 4.105256 4.105256\n4.105256 0.000000 4.105256\n4.105256 4.105256 0.000000\nSc Ta Pb O\n1 1 2 6\ndirect\n0.000000 0.000000 0.000000 Sc\n0.500000 0.500000 0.500000 Ta\n0.250000 0.250000 0.250000 Pb\n0.750000 0.750000 0.750000 Pb\n0.256180 0.256180 0.743820 O\n0.743820 0.743820 0.256180 O\n0.743820 0.256180 0.743820 O\n0.256180 0.743820 0.256180 O\n0.256180 0.743820 0.743820 O\n0.743820 0.256180 0.256180 O\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Sc",
"Ta",
"Pb",
"O"
],
"chemical_system": "O-Pb-Sc-Ta",
"density": 8.835950658078348,
"density_atomic": 0.07226853830529918,
"volume": 138.3728000385852,
"volume_molar": 8.333004791876935,
"formula_full": "Sc1 Ta1 Pb2 O6",
"formula_reduced": "ScTa(PbO3)2",
"formula_anonymous": "ABC2D6",
"energy": -82.96882806,
"energy_per_atom": -8.296882806000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -78.84682806,
"band_gap": 2.5824,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0001058,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:57.225000Z",
"spacegroup": 225
},
{
"id": "mp-29976",
"created_at": "2022-09-04T14:45:25.501351Z",
"structure_string": "Na6 B2 S6\n1.0\n3.348211 5.954666 0.000000\n-3.348211 5.954666 0.000000\n0.000000 3.970372 7.459077\nNa B S\n6 2 6\ndirect\n0.381599 0.812017 0.995629 Na\n0.812017 0.381599 0.495629 Na\n0.000000 0.500000 0.000000 Na\n0.500000 0.000000 0.500000 Na\n0.618401 0.187983 0.004371 Na\n0.187983 0.618401 0.504371 Na\n0.921931 0.078069 0.250000 B\n0.078069 0.921931 0.750000 B\n0.077366 0.192803 0.746819 S\n0.807197 0.922634 0.753181 S\n0.922634 0.807197 0.253181 S\n0.192803 0.077366 0.246819 S\n0.356078 0.643922 0.750000 S\n0.643922 0.356078 0.250000 S\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Na",
"B",
"S"
],
"chemical_system": "B-Na-S",
"density": 1.9649229043544478,
"density_atomic": 0.0470698402141339,
"volume": 297.430370196926,
"volume_molar": 12.794053968748551,
"formula_full": "Na6 B2 S6",
"formula_reduced": "Na3BS3",
"formula_anonymous": "AB3C3",
"energy": -62.40677488,
"energy_per_atom": -4.457626777142857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -59.38877488,
"band_gap": 2.5824000000000003,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0009856,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:00.349000Z",
"spacegroup": 15
},
{
"id": "mp-772080",
"created_at": "2022-09-04T14:40:24.115093Z",
"structure_string": "Ba8 La8 I40\n1.0\n11.659232 0.000000 0.000000\n0.000000 14.852356 0.000000\n0.000000 14.753913 15.622692\nBa La I\n8 8 40\ndirect\n0.710645 0.349179 0.857632 Ba\n0.731497 0.808225 0.467381 Ba\n0.210645 0.650821 0.642368 Ba\n0.231497 0.191775 0.032619 Ba\n0.768503 0.808225 0.967381 Ba\n0.789355 0.349179 0.357632 Ba\n0.268503 0.191775 0.532619 Ba\n0.289355 0.650821 0.142368 Ba\n0.199589 0.202082 0.806426 La\n0.234705 0.775800 0.343097 La\n0.734705 0.224200 0.156903 La\n0.699589 0.797918 0.693574 La\n0.300411 0.202082 0.306426 La\n0.265295 0.775800 0.843097 La\n0.765295 0.224200 0.656903 La\n0.800411 0.797918 0.193574 La\n0.242310 0.438996 0.618964 I\n0.807834 0.035138 0.997294 I\n0.768732 0.453858 0.639887 I\n0.404922 0.279669 0.859323 I\n0.383278 0.908512 0.180804 I\n0.036558 0.889936 0.202962 I\n0.053127 0.361757 0.827672 I\n0.434881 0.739356 0.454812 I\n0.039620 0.736571 0.464027 I\n0.702295 0.929767 0.252531 I\n0.553127 0.638243 0.672328 I\n0.202295 0.070233 0.247469 I\n0.539620 0.263429 0.035973 I\n0.934881 0.260644 0.045188 I\n0.904922 0.720331 0.640677 I\n0.268732 0.546142 0.860113 I\n0.536558 0.110064 0.297038 I\n0.883278 0.091488 0.319196 I\n0.742310 0.561004 0.881036 I\n0.307834 0.964862 0.502706 I\n0.692166 0.035138 0.497294 I\n0.257690 0.438996 0.118964 I\n0.116722 0.908512 0.680804 I\n0.463442 0.889936 0.702962 I\n0.731268 0.453858 0.139887 I\n0.095078 0.279669 0.359323 I\n0.065119 0.739356 0.954812 I\n0.460380 0.736571 0.964027 I\n0.797705 0.929767 0.752531 I\n0.446873 0.361757 0.327672 I\n0.297705 0.070233 0.747469 I\n0.960380 0.263429 0.535973 I\n0.565119 0.260644 0.545188 I\n0.946873 0.638243 0.172328 I\n0.963442 0.110064 0.797038 I\n0.616722 0.091488 0.819196 I\n0.595078 0.720331 0.140677 I\n0.231268 0.546142 0.360113 I\n0.192166 0.964862 0.002706 I\n0.757690 0.561004 0.381036 I\n",
"nsites": 56,
"nelements": 3,
"elements": [
"Ba",
"La",
"I"
],
"chemical_system": "Ba-I-La",
"density": 4.47218126050545,
"density_atomic": 0.02069983395203294,
"volume": 2705.335710893479,
"volume_molar": 29.092700810812847,
"formula_full": "Ba8 La8 I40",
"formula_reduced": "BaLaI5",
"formula_anonymous": "ABC5",
"energy": -219.28216113,
"energy_per_atom": -3.9157528773214283,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -204.12216113,
"band_gap": 2.5826,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0016622,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:56.181000Z",
"spacegroup": 14
},
{
"id": "mp-1043509",
"created_at": "2022-09-04T14:46:22.211901Z",
"structure_string": "Zn4 Co4 Si16 O40\n1.0\n7.305775 0.000000 0.000000\n0.000000 7.305775 0.000000\n0.000000 0.000000 14.941981\nZn Co Si O\n4 4 16 40\ndirect\n0.500000 0.500000 0.500000 Zn\n0.000000 0.000000 0.500000 Zn\n0.000000 0.000000 0.000000 Zn\n0.500000 0.500000 0.000000 Zn\n0.500000 0.000000 0.570527 Co\n0.000000 0.500000 0.929473 Co\n0.000000 0.500000 0.429473 Co\n0.500000 0.000000 0.070527 Co\n0.160852 0.240184 0.645001 Si\n0.839148 0.759816 0.645001 Si\n0.240184 0.160852 0.854999 Si\n0.740184 0.339148 0.645001 Si\n0.259816 0.660852 0.645001 Si\n0.339148 0.740184 0.854999 Si\n0.660852 0.259816 0.854999 Si\n0.759816 0.839148 0.854999 Si\n0.339148 0.259816 0.354999 Si\n0.660852 0.740184 0.354999 Si\n0.259816 0.339148 0.145001 Si\n0.759816 0.160852 0.354999 Si\n0.240184 0.839148 0.354999 Si\n0.160852 0.759816 0.145001 Si\n0.839148 0.240184 0.145001 Si\n0.740184 0.660852 0.145001 Si\n0.233079 0.085706 0.575779 O\n0.766921 0.914294 0.575779 O\n0.085706 0.233079 0.924221 O\n0.585706 0.266921 0.575779 O\n0.414294 0.733079 0.575779 O\n0.266921 0.585706 0.924221 O\n0.733079 0.414294 0.924221 O\n0.914294 0.766921 0.924221 O\n0.266921 0.414294 0.424221 O\n0.733079 0.585706 0.424221 O\n0.414294 0.266921 0.075779 O\n0.914294 0.233079 0.424221 O\n0.085706 0.766921 0.424221 O\n0.233079 0.914294 0.075779 O\n0.766921 0.085706 0.075779 O\n0.252204 0.058444 0.374080 O\n0.585706 0.733079 0.075779 O\n0.752204 0.558444 0.625920 O\n0.441556 0.247796 0.874080 O\n0.941556 0.252204 0.625920 O\n0.058444 0.747796 0.625920 O\n0.252204 0.941556 0.874080 O\n0.747796 0.058444 0.874080 O\n0.558444 0.752204 0.874080 O\n0.694717 0.694717 0.250000 O\n0.805283 0.194717 0.250000 O\n0.194717 0.805283 0.250000 O\n0.305283 0.305283 0.250000 O\n0.805283 0.805283 0.750000 O\n0.694717 0.305283 0.750000 O\n0.305283 0.694717 0.750000 O\n0.194717 0.194717 0.750000 O\n0.941556 0.747796 0.125920 O\n0.752204 0.441556 0.125920 O\n0.247796 0.558444 0.125920 O\n0.441556 0.752204 0.374080 O\n0.558444 0.247796 0.374080 O\n0.058444 0.252204 0.125920 O\n0.747796 0.941556 0.374080 O\n0.247796 0.441556 0.625920 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"Zn",
"Co",
"Si",
"O"
],
"chemical_system": "Co-O-Si-Zn",
"density": 3.3037460098511398,
"density_atomic": 0.08024892223173463,
"volume": 797.51849894242,
"volume_molar": 7.504326030211195,
"formula_full": "Zn4 Co4 Si16 O40",
"formula_reduced": "ZnCo(Si2O5)2",
"formula_anonymous": "ABC4D10",
"energy": -494.22042667,
"energy_per_atom": -7.72219416671875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -460.18842667,
"band_gap": 2.5827000000000004,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.0752021,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:26.490000Z",
"spacegroup": 130
}
]
}