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=-spacegroup&page=10368",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-spacegroup&page=10366",
"results": [
{
"id": "mp-752722",
"created_at": "2022-09-04T14:42:06.547824Z",
"structure_string": "Li16 Mn4 Si8 O28\n1.0\n-1.208669 0.000020 6.814887\n-9.535628 -0.000053 0.269297\n-0.000053 -9.189808 -0.000036\nLi Mn Si O\n16 4 8 28\ndirect\n0.440046 0.850429 0.490550 Li\n0.440147 0.350382 0.240508 Li\n0.440072 0.850418 0.990563 Li\n0.440157 0.350377 0.740509 Li\n0.559855 0.649622 0.240497 Li\n0.559937 0.149581 0.990562 Li\n0.559855 0.649626 0.740503 Li\n0.559948 0.149576 0.490550 Li\n0.148876 0.788070 0.247610 Li\n0.148903 0.288081 0.997499 Li\n0.148857 0.788052 0.747603 Li\n0.148890 0.288076 0.497490 Li\n0.851122 0.711933 0.497495 Li\n0.851126 0.211932 0.247604 Li\n0.851109 0.711919 0.997478 Li\n0.851137 0.211929 0.747607 Li\n0.000046 0.999991 0.000997 Mn\n0.999998 0.499975 0.751241 Mn\n0.999972 0.500027 0.251222 Mn\n0.999962 0.000008 0.501018 Mn\n0.708870 0.923722 0.254883 Si\n0.708943 0.423886 0.005060 Si\n0.708853 0.923734 0.754892 Si\n0.708949 0.423895 0.505050 Si\n0.291058 0.576102 0.505066 Si\n0.291129 0.076283 0.254882 Si\n0.291059 0.576105 0.005068 Si\n0.291150 0.076267 0.754892 Si\n0.500000 0.500001 0.408724 O\n0.499976 0.000008 0.158732 O\n0.500004 0.499992 0.908722 O\n0.499999 0.000001 0.658682 O\n0.232373 0.947666 0.354852 O\n0.231636 0.447469 0.104786 O\n0.232563 0.947573 0.854926 O\n0.231668 0.447478 0.604763 O\n0.768362 0.552517 0.604677 O\n0.767562 0.052354 0.354863 O\n0.768337 0.552530 0.104697 O\n0.767445 0.052425 0.854931 O\n0.886567 0.863201 0.138099 O\n0.886165 0.363474 0.888130 O\n0.886560 0.863216 0.638113 O\n0.886132 0.363504 0.388121 O\n0.113874 0.636489 0.388131 O\n0.113419 0.136808 0.138084 O\n0.113866 0.636500 0.888125 O\n0.113442 0.136789 0.638114 O\n0.657393 0.794032 0.352318 O\n0.658360 0.293875 0.102394 O\n0.657405 0.794026 0.852312 O\n0.658372 0.293878 0.602389 O\n0.341640 0.706125 0.602385 O\n0.342610 0.205966 0.352321 O\n0.341644 0.706132 0.102390 O\n0.342598 0.205974 0.852316 O\n",
"nsites": 56,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Si",
"O"
],
"chemical_system": "Li-Mn-O-Si",
"density": 2.804285125586108,
"density_atomic": 0.09424414445965115,
"volume": 594.2013726271911,
"volume_molar": 6.389936260260992,
"formula_full": "Li16 Mn4 Si8 O28",
"formula_reduced": "Li4MnSi2O7",
"formula_anonymous": "AB2C4D7",
"energy": -403.10354541,
"energy_per_atom": -7.198277596607142,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -377.19554541,
"band_gap": 3.0683,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:33.504000Z",
"spacegroup": 5
},
{
"id": "mp-1276910",
"created_at": "2022-09-04T14:42:06.879904Z",
"structure_string": "Li6 Fe4 O12\n1.0\n5.074181 0.018917 -0.002401\n-2.548434 -4.385898 -0.002666\n0.823902 -1.425131 -9.525917\nLi Fe O\n6 4 12\ndirect\n0.989416 0.510437 0.000051 Li\n0.489459 0.010588 0.499993 Li\n0.650354 0.849795 0.000025 Li\n0.150122 0.349545 0.500066 Li\n0.351262 0.148878 0.000017 Li\n0.851160 0.648714 0.499939 Li\n0.086581 0.913658 0.750002 Fe\n0.921060 0.078758 0.250010 Fe\n0.586241 0.413463 0.250010 Fe\n0.421441 0.579020 0.749955 Fe\n0.657239 0.166658 0.132168 O\n0.157523 0.666560 0.632144 O\n0.833160 0.342547 0.367817 O\n0.333275 0.842646 0.867918 O\n0.285998 0.401532 0.137121 O\n0.786335 0.901565 0.637023 O\n0.598438 0.713949 0.362861 O\n0.098842 0.214140 0.862824 O\n0.227969 0.101836 0.367024 O\n0.728106 0.602005 0.866980 O\n0.897933 0.771879 0.133064 O\n0.398089 0.271829 0.632989 O\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Li",
"Fe",
"O"
],
"chemical_system": "Fe-Li-O",
"density": 3.5881374357057116,
"density_atomic": 0.10401802106462081,
"volume": 211.50181261699433,
"volume_molar": 5.789516757157654,
"formula_full": "Li6 Fe4 O12",
"formula_reduced": "Li3(FeO3)2",
"formula_anonymous": "A2B3C6",
"energy": -141.30349894,
"energy_per_atom": -6.422886315454545,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -124.03549894,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8e-07,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:34.407000Z",
"spacegroup": 5
},
{
"id": "mp-1573889",
"created_at": "2022-09-04T14:42:07.136910Z",
"structure_string": "Na8 Fe4 O12\n1.0\n-2.695613 4.668882 0.009413\n-1.825807 0.000006 10.804446\n2.695607 4.668879 -0.009410\nNa Fe O\n8 4 12\ndirect\n0.504514 0.999937 0.991616 Na\n0.991617 0.500064 0.504514 Na\n0.086856 0.249999 0.086856 Na\n0.913395 0.750000 0.913395 Na\n0.684094 0.499685 0.158075 Na\n0.158074 0.000315 0.684096 Na\n0.839519 0.999883 0.320375 Na\n0.320370 0.500117 0.839518 Na\n0.753251 0.250002 0.753257 Fe\n0.579643 0.749999 0.579638 Fe\n0.247040 0.750000 0.247039 Fe\n0.419898 0.250000 0.419896 Fe\n0.752200 0.148129 0.037610 O\n0.934454 0.647640 0.261110 O\n0.037610 0.351870 0.752200 O\n0.261110 0.852360 0.934454 O\n0.509038 0.851253 0.334270 O\n0.334271 0.648747 0.509036 O\n0.683473 0.349841 0.506915 O\n0.506915 0.150158 0.683472 O\n0.438031 0.351066 0.104697 O\n0.862215 0.849286 0.577717 O\n0.104697 0.148934 0.438030 O\n0.577716 0.650714 0.862216 O\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Na",
"Fe",
"O"
],
"chemical_system": "Fe-Na-O",
"density": 3.661346358476659,
"density_atomic": 0.08830092158801173,
"volume": 271.7978427448076,
"volume_molar": 6.820020280306568,
"formula_full": "Na8 Fe4 O12",
"formula_reduced": "Na2FeO3",
"formula_anonymous": "AB2C3",
"energy": -143.07773656,
"energy_per_atom": -5.961572356666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -125.80973656,
"band_gap": 0.3533999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 16.0007796,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:32.572000Z",
"spacegroup": 5
},
{
"id": "mp-1274900",
"created_at": "2022-09-04T14:42:07.163835Z",
"structure_string": "Ba3 Cr2 O8\n1.0\n5.416575 -0.001247 5.836938\n2.280430 4.931429 5.845884\n-0.020545 0.001432 7.981145\nBa Cr O\n3 2 8\ndirect\n0.793071 0.793560 0.794533 Ba\n0.206951 0.205493 0.206431 Ba\n0.999799 0.004517 0.995679 Ba\n0.593097 0.594172 0.591850 Cr\n0.406851 0.408255 0.405774 Cr\n0.674957 0.662948 0.677699 O\n0.325637 0.321771 0.336979 O\n0.271377 0.272555 0.756151 O\n0.277865 0.756326 0.270963 O\n0.756316 0.277793 0.270120 O\n0.728341 0.243830 0.727726 O\n0.722002 0.729178 0.243779 O\n0.243736 0.729603 0.722317 O\n",
"nsites": 13,
"nelements": 3,
"elements": [
"Ba",
"Cr",
"O"
],
"chemical_system": "Ba-Cr-O",
"density": 5.002128444979095,
"density_atomic": 0.0608113349775801,
"volume": 213.77593510803266,
"volume_molar": 9.902990556316912,
"formula_full": "Ba3 Cr2 O8",
"formula_reduced": "Ba3Cr2O8",
"formula_anonymous": "A2B3C8",
"energy": -98.81890583,
"energy_per_atom": -7.601454294615385,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -89.32490583,
"band_gap": 1.1218,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0000228,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:38.174000Z",
"spacegroup": 5
},
{
"id": "mp-1175644",
"created_at": "2022-09-04T14:42:07.552859Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n4.874283 -0.173361 1.395815\n2.291102 7.342554 -0.605358\n-0.356167 -0.176319 7.705243\nLi Mn Co O\n9 2 5 16\ndirect\n0.009148 0.115437 0.368651 Li\n0.990852 0.631349 0.884563 Li\n0.501300 0.000030 0.494278 Li\n0.498700 0.505722 0.999970 Li\n0.001428 0.878628 0.626251 Li\n0.998572 0.373749 0.121372 Li\n0.496172 0.753714 0.758996 Li\n0.503828 0.241004 0.246286 Li\n0.500000 0.875030 0.124970 Li\n0.000000 0.996823 0.003177 Mn\n0.500000 0.631163 0.368837 Mn\n0.000000 0.499973 0.500027 Co\n0.500000 0.373617 0.626383 Co\n0.000000 0.751054 0.248946 Co\n0.000000 0.247659 0.752341 Co\n0.500000 0.122173 0.877827 Co\n0.782143 0.988886 0.237911 O\n0.760567 0.496264 0.742264 O\n0.246153 0.853031 0.368561 O\n0.267956 0.358228 0.864744 O\n0.745548 0.739323 0.482252 O\n0.773627 0.239126 0.996330 O\n0.264696 0.614472 0.609114 O\n0.249892 0.116149 0.101431 O\n0.239433 0.257736 0.503736 O\n0.217857 0.762089 0.011114 O\n0.732044 0.135256 0.641772 O\n0.753847 0.631439 0.146969 O\n0.226373 0.003670 0.760874 O\n0.254452 0.517748 0.260677 O\n0.750108 0.898569 0.883851 O\n0.735304 0.390886 0.385528 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.26707075394498,
"density_atomic": 0.1137343232222249,
"volume": 281.35745739195517,
"volume_molar": 5.294919413406427,
"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
"formula_anonymous": "A2B5C9D16",
"energy": -209.19977333,
"energy_per_atom": -6.5374929165625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -186.68177333,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.1057401,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:32.241000Z",
"spacegroup": 5
},
{
"id": "mp-1220033",
"created_at": "2022-09-04T14:42:07.628782Z",
"structure_string": "Pr4 U2 Te10\n1.0\n3.136690 9.353557 0.000000\n-3.136690 9.353557 0.000000\n0.000000 0.140028 8.902718\nPr U Te\n4 2 10\ndirect\n0.250265 0.249772 0.266296 Pr\n0.579931 0.591232 0.261910 Pr\n0.750228 0.749735 0.733704 Pr\n0.408768 0.420069 0.738090 Pr\n0.931018 0.907214 0.261430 U\n0.092786 0.068982 0.738570 U\n0.246353 0.246692 0.639152 Te\n0.914568 0.922154 0.628303 Te\n0.590412 0.577900 0.636908 Te\n0.753308 0.753647 0.360848 Te\n0.422100 0.409588 0.363092 Te\n0.077846 0.085432 0.371697 Te\n0.420931 0.934977 0.998613 Te\n0.065023 0.579069 0.001387 Te\n0.750193 0.249807 0.000000 Te\n0.246279 0.753721 0.000000 Te\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Pr",
"U",
"Te"
],
"chemical_system": "Pr-Te-U",
"density": 7.360854142946151,
"density_atomic": 0.030628023628822897,
"volume": 522.3974029112017,
"volume_molar": 19.662191831185563,
"formula_full": "Pr4 U2 Te10",
"formula_reduced": "Pr2UTe5",
"formula_anonymous": "AB2C5",
"energy": -95.28734401,
"energy_per_atom": -5.955459000625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -91.06734401,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.4833583,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:33.983000Z",
"spacegroup": 5
},
{
"id": "mp-1233462",
"created_at": "2022-09-04T14:42:07.730362Z",
"structure_string": "Mg1 Mn6 O5 F7\n1.0\n-4.446081 4.446417 3.307650\n0.349677 4.817047 -3.342664\n-4.816685 -0.349708 -3.342668\nMg Mn O F\n1 6 5 7\ndirect\n0.833311 0.881422 0.451887 Mg\n0.833352 0.511049 0.822318 Mn\n0.677151 0.371758 0.353811 Mn\n0.333333 0.712036 0.621302 Mn\n0.173520 0.315454 0.301120 Mn\n0.493147 0.032207 0.017896 Mn\n0.989527 0.979544 0.961548 Mn\n0.660098 0.613358 0.557667 O\n0.963494 0.204287 0.230599 O\n0.703178 0.102658 0.129121 O\n0.006576 0.775681 0.719951 O\n0.333330 0.004238 0.329100 O\n0.645934 0.083101 0.666553 F\n0.333333 0.395067 0.938265 F\n0.295970 0.920806 0.890075 F\n0.370706 0.443249 0.412534 F\n0.632402 0.660603 0.069162 F\n0.034245 0.264186 0.672711 F\n0.020725 0.666796 0.250212 F\n",
"nsites": 19,
"nelements": 4,
"elements": [
"Mg",
"Mn",
"O",
"F"
],
"chemical_system": "F-Mg-Mn-O",
"density": 4.094529149375634,
"density_atomic": 0.08263944418671032,
"volume": 229.91442146044213,
"volume_molar": 7.2872474146776165,
"formula_full": "Mg1 Mn6 O5 F7",
"formula_reduced": "MgMn6O5F7",
"formula_anonymous": "AB5C6D7",
"energy": -141.91109999,
"energy_per_atom": -7.469005262631579,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -125.23409999,
"band_gap": 0.1411000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 27.0007514,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:33.388000Z",
"spacegroup": 5
},
{
"id": "mp-752867",
"created_at": "2022-09-04T14:42:07.814746Z",
"structure_string": "V2 O1 F5\n1.0\n2.437825 4.237361 0.000000\n-2.437825 4.237361 0.000000\n0.000000 0.127002 4.585134\nV O F\n2 1 5\ndirect\n0.330266 0.356322 0.235734 V\n0.643678 0.669734 0.764266 V\n0.378992 0.621008 0.000000 O\n0.640546 0.359454 0.500000 F\n0.998314 0.638331 0.498740 F\n0.361669 0.001686 0.501260 F\n0.640848 0.999225 0.996837 F\n0.000775 0.359152 0.003163 F\n",
"nsites": 8,
"nelements": 3,
"elements": [
"V",
"O",
"F"
],
"chemical_system": "F-O-V",
"density": 3.7315782012769714,
"density_atomic": 0.08445200551597862,
"volume": 94.72836022214264,
"volume_molar": 7.1308439902715985,
"formula_full": "V2 O1 F5",
"formula_reduced": "V2OF5",
"formula_anonymous": "AB2C5",
"energy": -56.48381579,
"energy_per_atom": -7.06047697375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -50.08681579,
"band_gap": 0.7225999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.0000048,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:37.165000Z",
"spacegroup": 5
},
{
"id": "mp-676232",
"created_at": "2022-09-04T14:42:07.933584Z",
"structure_string": "K4 H20 O12\n1.0\n5.195617 5.250467 0.000000\n-5.195617 5.250467 0.000000\n0.000000 4.979496 6.664306\nK H O\n4 20 12\ndirect\n0.512695 0.761458 0.731788 K\n0.756495 0.504684 0.234966 K\n0.238542 0.487305 0.268212 K\n0.495316 0.243505 0.765034 K\n0.552956 0.902953 0.084953 H\n0.078007 0.898013 0.100410 H\n0.101987 0.921993 0.899590 H\n0.763882 0.920865 0.902249 H\n0.813181 0.003278 0.231764 H\n0.000537 0.696547 0.748058 H\n0.884316 0.743914 0.411092 H\n0.420466 0.753471 0.400345 H\n0.909750 0.576045 0.596100 H\n0.246529 0.579534 0.599655 H\n0.097047 0.447044 0.915047 H\n0.749820 0.446712 0.915925 H\n0.553288 0.250180 0.084075 H\n0.079135 0.236118 0.097751 H\n0.303453 0.999463 0.251942 H\n0.996722 0.186819 0.768236 H\n0.256086 0.115684 0.588908 H\n0.910678 0.122222 0.585615 H\n0.877778 0.089322 0.414385 H\n0.423955 0.090250 0.403900 H\n0.152757 0.847243 0.000000 O\n0.620019 0.838092 0.994294 O\n0.930387 0.988497 0.259915 O\n0.998980 0.557173 0.763415 O\n0.596287 0.403713 0.000000 O\n0.161908 0.379981 0.005706 O\n0.855652 0.591217 0.500409 O\n0.395520 0.604480 0.500000 O\n0.442827 0.001020 0.236585 O\n0.011503 0.069613 0.740085 O\n0.408783 0.144348 0.499591 O\n0.838356 0.161644 0.500000 O\n",
"nsites": 36,
"nelements": 3,
"elements": [
"K",
"H",
"O"
],
"chemical_system": "H-K-O",
"density": 1.6831367295056117,
"density_atomic": 0.09901078703289791,
"volume": 363.59674616098573,
"volume_molar": 6.082307736831795,
"formula_full": "K4 H20 O12",
"formula_reduced": "KH5O3",
"formula_anonymous": "AB3C5",
"energy": -182.09059403,
"energy_per_atom": -5.058072056388889,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -173.84659403,
"band_gap": 4.7865,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0019746,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:33.671000Z",
"spacegroup": 5
},
{
"id": "mp-776323",
"created_at": "2022-09-04T14:42:07.937586Z",
"structure_string": "Li2 V5 Ni1 O12\n1.0\n4.305197 5.445421 0.000000\n-4.305197 5.445421 0.000000\n0.000000 2.168993 5.164247\nLi V Ni O\n2 5 1 12\ndirect\n0.730207 0.269793 0.000000 Li\n0.271799 0.728201 0.500000 Li\n0.914988 0.085012 0.500000 V\n0.835194 0.618582 0.453243 V\n0.618201 0.808802 0.991077 V\n0.381418 0.164806 0.546757 V\n0.191198 0.381799 0.008923 V\n0.087441 0.912559 0.000000 Ni\n0.005865 0.815152 0.397333 O\n0.904801 0.333326 0.561338 O\n0.799346 0.979403 0.896196 O\n0.583842 0.700183 0.325690 O\n0.666674 0.095199 0.438662 O\n0.688650 0.618468 0.828086 O\n0.299817 0.416158 0.674310 O\n0.388170 0.954584 0.938659 O\n0.381532 0.311350 0.171914 O\n0.184848 0.994135 0.602667 O\n0.045416 0.611830 0.061341 O\n0.020597 0.200654 0.103804 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Li",
"V",
"Ni",
"O"
],
"chemical_system": "Li-Ni-O-V",
"density": 3.5611117712694935,
"density_atomic": 0.08259780442677726,
"volume": 242.13718680294883,
"volume_molar": 7.290921110788861,
"formula_full": "Li2 V5 Ni1 O12",
"formula_reduced": "Li2V5NiO12",
"formula_anonymous": "AB2C5D12",
"energy": -160.41517112000002,
"energy_per_atom": -8.020758556,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -141.13017112,
"band_gap": 0.3001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.9660412,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:34.096000Z",
"spacegroup": 5
},
{
"id": "mp-1178540",
"created_at": "2022-09-04T14:42:07.950542Z",
"structure_string": "Co8 O16\n1.0\n2.464988 1.429826 0.000000\n-2.464988 1.429826 0.000000\n0.000000 0.070833 38.152033\nCo O\n8 16\ndirect\n0.469120 0.969620 0.312509 Co\n0.008598 0.511519 0.936468 Co\n0.009754 0.511871 0.187028 Co\n0.494570 0.984651 0.561880 Co\n0.488129 0.990246 0.812972 Co\n0.488481 0.991402 0.063532 Co\n0.015349 0.505430 0.438120 Co\n0.030380 0.530880 0.687491 Co\n0.839435 0.691385 0.838574 O\n0.347310 0.170482 0.413532 O\n0.823327 0.658917 0.088110 O\n0.153300 0.323243 0.039196 O\n0.134598 0.301857 0.287888 O\n0.362364 0.195761 0.663172 O\n0.698143 0.865402 0.712112 O\n0.341083 0.176673 0.911890 O\n0.676757 0.846700 0.960804 O\n0.308615 0.160565 0.161426 O\n0.804239 0.637636 0.336828 O\n0.159484 0.317095 0.537548 O\n0.829518 0.652690 0.586468 O\n0.707145 0.861326 0.213088 O\n0.138674 0.292855 0.786912 O\n0.682905 0.840516 0.462452 O\n",
"nsites": 24,
"nelements": 2,
"elements": [
"Co",
"O"
],
"chemical_system": "Co-O",
"density": 4.491693604079174,
"density_atomic": 0.08924123289246297,
"volume": 268.9339806513023,
"volume_molar": 6.748159527621912,
"formula_full": "Co8 O16",
"formula_reduced": "CoO2",
"formula_anonymous": "AB2",
"energy": -161.35207809,
"energy_per_atom": -6.72300325375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -137.25607809,
"band_gap": 0.9883,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.9996377,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:31.934000Z",
"spacegroup": 5
},
{
"id": "mp-1217614",
"created_at": "2022-09-04T14:42:08.240873Z",
"structure_string": "V3 Ni1 H48 S4 O40\n1.0\n5.090014 3.598094 -0.871800\n5.090014 -3.598094 -0.871800\n0.591633 0.000000 -25.270563\nV Ni H S O\n3 1 48 4 40\ndirect\n0.958497 0.041503 0.750000 V\n0.000532 0.000121 0.499831 V\n0.999879 0.999468 0.000169 V\n0.038620 0.961380 0.250000 Ni\n0.962092 0.359540 0.422113 H\n0.640460 0.037908 0.077887 H\n0.038265 0.641050 0.577468 H\n0.358950 0.961735 0.922532 H\n0.763454 0.921723 0.341453 H\n0.078277 0.236546 0.158547 H\n0.243378 0.085425 0.655416 H\n0.914575 0.756622 0.844584 H\n0.285393 0.582905 0.200591 H\n0.417095 0.714607 0.299409 H\n0.712523 0.429587 0.800759 H\n0.570413 0.287477 0.699241 H\n0.663002 0.941729 0.446367 H\n0.058271 0.336998 0.053633 H\n0.339007 0.057001 0.553069 H\n0.942999 0.660993 0.946931 H\n0.287499 0.692944 0.431282 H\n0.307056 0.712501 0.068718 H\n0.714204 0.305964 0.568541 H\n0.694036 0.285796 0.931459 H\n0.673661 0.778890 0.502173 H\n0.221110 0.326339 0.997827 H\n0.327381 0.220354 0.497371 H\n0.779646 0.672620 0.002629 H\n0.329018 0.928728 0.409617 H\n0.071272 0.670982 0.090383 H\n0.673112 0.069643 0.589929 H\n0.930357 0.326888 0.910071 H\n0.076836 0.526343 0.237926 H\n0.473657 0.923164 0.262074 H\n0.920053 0.487889 0.763352 H\n0.512111 0.079947 0.736648 H\n0.706490 0.363146 0.442131 H\n0.636854 0.293510 0.057869 H\n0.294268 0.636333 0.557572 H\n0.363667 0.705732 0.942428 H\n0.663001 0.201861 0.200365 H\n0.798139 0.336999 0.299635 H\n0.344919 0.798768 0.800986 H\n0.201232 0.655081 0.699014 H\n0.984441 0.696603 0.342163 H\n0.303397 0.015559 0.157837 H\n0.022578 0.310895 0.654687 H\n0.689105 0.977422 0.845313 H\n0.739892 0.945510 0.189551 H\n0.054490 0.260108 0.310449 H\n0.275267 0.053911 0.812391 H\n0.946089 0.724733 0.687609 H\n0.413235 0.324626 0.376626 S\n0.675374 0.586765 0.123374 S\n0.588250 0.675335 0.622571 S\n0.324665 0.411750 0.877429 S\n0.531928 0.434355 0.330686 O\n0.565645 0.468072 0.169314 O\n0.468487 0.568665 0.668753 O\n0.431335 0.531513 0.831247 O\n0.170415 0.380280 0.367281 O\n0.619720 0.829585 0.132719 O\n0.831400 0.618607 0.631968 O\n0.381393 0.168600 0.868032 O\n0.889725 0.821096 0.318652 O\n0.178904 0.110275 0.181348 O\n0.116591 0.185680 0.678178 O\n0.814320 0.883409 0.821822 O\n0.859013 0.328126 0.453886 O\n0.671874 0.140987 0.046114 O\n0.141814 0.672300 0.545792 O\n0.327700 0.858186 0.954208 O\n0.422634 0.406335 0.428638 O\n0.593665 0.577366 0.071362 O\n0.578480 0.591650 0.570910 O\n0.408350 0.421520 0.929090 O\n0.128255 0.650584 0.218153 O\n0.349416 0.871745 0.281847 O\n0.868325 0.362935 0.782558 O\n0.637065 0.131675 0.717442 O\n0.722044 0.042188 0.218199 O\n0.957812 0.277956 0.281801 O\n0.286462 0.959350 0.783707 O\n0.040650 0.713538 0.716293 O\n0.215696 0.861071 0.429551 O\n0.138929 0.784304 0.070449 O\n0.786445 0.137975 0.570267 O\n0.862025 0.213555 0.929733 O\n0.746998 0.877565 0.478042 O\n0.122435 0.253002 0.021958 O\n0.252225 0.124365 0.521922 O\n0.875635 0.747775 0.978078 O\n0.530344 0.070751 0.382058 O\n0.929249 0.469656 0.117942 O\n0.473859 0.929307 0.616520 O\n0.070693 0.526141 0.883480 O\n",
"nsites": 96,
"nelements": 5,
"elements": [
"V",
"Ni",
"H",
"S",
"O"
],
"chemical_system": "H-Ni-O-S-V",
"density": 1.8518586741784964,
"density_atomic": 0.10413094831735695,
"volume": 921.9161214917924,
"volume_molar": 5.7832381797258705,
"formula_full": "V3 Ni1 H48 S4 O40",
"formula_reduced": "V3NiH48(SO10)4",
"formula_anonymous": "AB3C4D40E48",
"energy": -549.72318173,
"energy_per_atom": -5.726283143020833,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -514.60218173,
"band_gap": 2.0718,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.9997034,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:42.692000Z",
"spacegroup": 5
}
]
}